Gaussian 09 GINC-KIMIK2079 CBGUSER 000271908 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.20149999999984 0 1 AuxInfo=1/0/N:9,6,15,22,13,14,20,21,10,11,18,19,5,12,7,4,17,16,8,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.1,21.1/rA:42OO1O1CCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7;s7;s1;s10;s11;s13s14;s3s12;s16;s17;s17;s18;s19;s20s21;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s12;s13;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27396.inp" -scrdir="/scratch/" chk=000271908.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 000271908 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 16 16 16 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 1 15.9949146 15.9949146 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 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 1.0078250 0 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 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 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 8 12 8 16 5 6 8 23 7 24 25 9 26 27 10 11 28 29 30 13 31 14 32 16 33 34 15 35 15 36 37 17 18 19 20 38 21 39 22 40 22 41 42 1.3882 1.4418 1.2071 1.2083 1.5399 1.5421 1.5174 1.1225 1.5051 1.1097 1.1126 1.5232 1.1082 1.1097 1.4035 1.4027 1.1055 1.0953 1.0951 1.3967 1.0913 1.3978 1.0878 1.5258 1.1068 1.1096 1.3989 1.0888 1.3983 1.0887 1.0877 1.4954 1.4019 1.4035 1.3972 1.0898 1.3972 1.093 1.3995 1.0892 1.3984 1.0893 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 8 5 5 5 6 6 8 4 4 4 7 7 24 4 4 4 9 9 26 5 5 10 1 1 2 6 6 6 28 28 29 7 7 13 7 7 14 1 1 1 16 16 33 10 10 15 11 11 15 13 13 14 3 3 12 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 12 6 8 23 8 23 23 7 24 25 24 25 25 9 26 27 26 27 27 10 11 11 2 4 4 28 29 30 29 30 30 13 31 31 14 32 32 16 33 34 33 34 34 15 35 35 15 36 36 14 37 37 12 17 17 18 19 19 20 38 38 21 39 39 22 40 40 22 41 41 21 42 42 117.5177 111.4882 109.1261 109.4517 108.5929 109.2112 108.9286 111.7757 109.3089 109.76 110.2866 110.3922 105.1011 111.964 109.1316 109.8962 109.7933 110.0178 105.8505 120.0215 120.3127 119.6658 121.1536 108.035 130.7968 111.9004 111.3528 112.1619 106.7707 106.6591 107.6883 120.0592 119.8455 120.0946 120.0259 120.1485 119.8256 109.1754 103.1477 110.2525 112.0158 111.6222 110.3008 120.212 119.8216 119.9664 120.2305 119.8137 119.9558 119.8057 120.0934 120.1009 122.4066 122.3921 115.1799 122.0141 118.0879 119.8894 119.8844 120.6213 119.4889 120.0559 119.4643 120.4785 120.129 119.9037 119.9671 119.9421 119.9352 120.1217 120.0912 119.9234 119.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 8 6 6 6 8 8 8 23 23 23 5 5 5 8 8 8 23 23 23 5 5 6 6 23 23 4 4 24 24 25 25 4 4 4 26 26 26 27 27 27 5 5 11 11 5 5 10 10 7 7 31 31 7 7 32 32 1 1 33 33 34 34 10 10 35 35 11 11 36 36 3 3 12 12 16 16 19 19 16 16 18 18 17 17 38 38 17 17 39 39 18 18 40 40 19 19 41 41 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 2 4 16 33 34 7 24 25 7 24 25 7 24 25 9 26 27 9 26 27 9 26 27 1 2 1 2 1 2 10 11 10 11 10 11 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 15 35 15 35 15 36 15 36 3 17 3 17 3 17 14 37 14 37 13 37 13 37 18 19 18 19 20 38 20 38 21 39 21 39 22 40 22 40 22 41 22 41 21 42 21 42 20 42 20 42 5.2636 -175.9805 93.7892 -146.9492 -29.1773 -171.7274 -49.3442 65.439 68.3254 -169.2914 -54.5082 -50.792 71.5911 -173.6256 170.8412 49.0801 -66.5777 -68.8975 169.3415 53.6837 49.7655 -71.9956 172.3466 -133.8593 44.7342 104.4238 -76.9826 -14.4172 164.1764 -90.4075 89.6114 147.7705 -32.2106 32.0656 -147.9155 56.2257 175.6365 -63.6001 177.6062 -62.983 57.7804 -66.2862 53.1246 173.888 -179.6471 0.6626 0.3341 -179.3562 179.7032 -0.3291 -0.278 179.6897 -0.1496 179.8038 179.5399 -0.5067 0.0374 -179.9436 -179.9305 0.0886 -9.5761 168.7785 -123.178 55.1766 112.5697 -69.0758 -0.0921 179.9087 179.9545 -0.0446 0.1484 -179.8525 -179.8707 0.1285 -147.6679 31.2635 33.9772 -147.0914 179.6143 0.4638 0.7017 -178.4489 179.9758 -0.4403 -1.0693 178.5146 0.0625 -179.761 179.2228 -0.6007 0.6698 -179.7042 -178.9098 0.7162 -0.4637 179.8 179.3597 -0.3766 0.0964 179.8324 -179.5289 0.2072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 12533 LenP2D= 39153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.70D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00287 0.00386 0.00436 0.00489 0.00601 0.00668 0.01067 0.01515 0.01682 0.02043 0.02056 0.02074 0.02085 0.02088 0.02097 0.02099 0.02102 0.02105 0.02107 0.02109 0.02109 0.02114 0.02115 0.02117 0.02121 0.03183 0.03369 0.03787 0.04099 0.04178 0.04677 0.04807 0.05232 0.05507 0.05567 0.05652 0.05919 0.06568 0.07598 0.08690 0.09384 0.11596 0.12370 0.12950 0.13437 0.15838 0.15956 0.15987 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16010 0.16030 0.16444 0.17336 0.18185 0.21803 0.21980 0.21999 0.22005 0.22023 0.22229 0.23454 0.23536 0.23873 0.24614 0.24716 0.24951 0.25142 0.25327 0.25869 0.27531 0.28635 0.28924 0.30125 0.30499 0.31409 0.32111 0.32293 0.32407 0.32617 0.32644 0.32702 0.32809 0.33042 0.33266 0.34226 0.34296 0.34469 0.34694 0.34810 0.34834 0.34901 0.34920 0.34960 0.35012 0.35067 0.35140 0.35528 0.41049 0.41600 0.41645 0.41660 0.41909 0.45262 0.45311 0.45537 0.45722 0.45864 0.45877 0.46081 0.47466 0.49272 0.79031 1.00463 RFO step: Lambda=-8.91387069D-09. 1 2 0.00033320 0.00000008 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A73 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 2.65732 2.77150 2.36523 2.38286 2.95344 2.94497 2.87480 2.08869 2.87643 2.09193 2.08964 2.91642 2.09483 2.09311 2.68188 2.68247 2.08635 2.08912 2.09099 2.67170 2.07233 2.66947 2.07436 2.91133 2.08358 2.09311 2.67203 2.07153 2.67349 2.07140 2.07108 2.83348 2.68725 2.68731 2.66635 2.06997 2.66073 2.06945 2.67309 2.06975 2.67660 2.06974 2.07058 2.01883 1.93324 1.91016 1.91422 1.91561 1.90614 1.88379 1.98554 1.86742 1.88293 1.92126 1.92621 1.87638 1.98528 1.87585 1.89281 1.91757 1.92250 1.86547 2.11056 2.10508 2.06742 2.13710 1.94519 2.20071 1.94872 1.92865 1.93648 1.88784 1.87851 1.88123 2.10820 2.08071 2.09428 2.11086 2.08339 2.08890 1.94853 1.83544 1.91691 1.93627 1.90667 1.91915 2.09811 2.09081 2.09425 2.09596 2.09308 2.09413 2.08582 2.09927 2.09808 2.10809 2.12555 2.04955 2.14023 2.06176 2.08119 2.09860 2.10791 2.07666 2.10196 2.06128 2.11995 2.09602 2.09324 2.09392 2.09432 2.09452 2.09435 2.09429 2.09356 2.09533 0.05046 -3.11069 1.46545 -2.71652 -0.65224 -3.07631 -0.95065 1.06375 1.09246 -3.06506 -1.05066 -0.97104 1.15462 -3.11417 3.00810 0.88128 -1.12963 -1.16389 2.99247 0.98156 0.89804 -1.22878 3.04350 -2.20358 0.91760 1.95455 -1.20746 -0.12120 2.99998 -1.70852 1.41571 2.47913 -0.67982 0.41068 -2.74827 1.04159 -3.13958 -1.05392 -3.13806 -1.03604 1.04961 -1.08752 1.01450 3.10015 3.12365 -0.01787 -0.00095 3.14072 -3.12283 0.02611 0.00182 -3.13243 -0.00049 3.13492 3.14103 -0.00675 -0.00126 -3.13640 3.13297 -0.00217 -0.11239 3.03110 -2.15348 0.99001 2.01122 -1.12847 0.00108 3.13646 -3.13432 0.00106 -0.00022 -3.13560 3.13492 -0.00046 -3.10450 0.03552 0.03518 -3.10799 -3.14134 0.00580 0.00184 -3.13420 3.14027 -0.00250 -0.00285 3.13757 0.00058 -3.13921 3.13672 -0.00307 0.00143 -3.14088 -3.13895 0.00193 -0.00202 3.14113 3.13777 -0.00227 0.00102 3.14106 -3.13986 0.00017 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 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 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00009 -0.00008 -0.00014 -0.00004 -0.00007 0.00003 0.00000 0.00005 0.00006 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 2.65732 2.77149 2.36524 2.38286 2.95341 2.94505 2.87473 2.08871 2.87642 2.09192 2.08964 2.91645 2.09482 2.09312 2.68188 2.68246 2.08634 2.08911 2.09097 2.67169 2.07233 2.66946 2.07436 2.91131 2.08358 2.09311 2.67202 2.07153 2.67348 2.07140 2.07107 2.83348 2.68725 2.68730 2.66635 2.06996 2.66072 2.06945 2.67307 2.06975 2.67659 2.06973 2.07058 2.01883 1.93321 1.91018 1.91419 1.91562 1.90610 1.88386 1.98551 1.86740 1.88292 1.92131 1.92623 1.87638 1.98532 1.87581 1.89283 1.91759 1.92251 1.86543 2.11055 2.10509 2.06742 2.13706 1.94518 2.20077 1.94873 1.92866 1.93651 1.88782 1.87851 1.88121 2.10819 2.08070 2.09430 2.11086 2.08340 2.08890 1.94856 1.83536 1.91688 1.93633 1.90670 1.91914 2.09811 2.09081 2.09425 2.09596 2.09308 2.09412 2.08582 2.09927 2.09808 2.10806 2.12551 2.04961 2.14022 2.06178 2.08119 2.09861 2.10790 2.07667 2.10195 2.06127 2.11996 2.09601 2.09325 2.09392 2.09432 2.09451 2.09435 2.09429 2.09355 2.09534 0.05042 -3.11054 1.46610 -2.71583 -0.65163 -3.07636 -0.95066 1.06371 1.09241 -3.06508 -1.05071 -0.97119 1.15451 -3.11430 3.00780 0.88096 -1.12989 -1.16418 2.99216 0.98132 0.89783 -1.22901 3.04333 -2.20412 0.91725 1.95404 -1.20778 -0.12171 2.99966 -1.70828 1.41593 2.47939 -0.67958 0.41090 -2.74807 1.04187 -3.13932 -1.05367 -3.13780 -1.03581 1.04985 -1.08729 1.01470 3.10036 3.12367 -0.01785 -0.00091 3.14075 -3.12284 0.02609 0.00180 -3.13247 -0.00051 3.13489 3.14101 -0.00678 -0.00126 -3.13640 3.13298 -0.00216 -0.11233 3.03121 -2.15337 0.99017 2.01129 -1.12835 0.00107 3.13645 -3.13432 0.00107 -0.00020 -3.13558 3.13494 -0.00044 -3.10452 0.03543 0.03510 -3.10813 -3.14138 0.00573 0.00187 -3.13420 3.14031 -0.00245 -0.00286 3.13756 0.00055 -3.13924 3.13672 -0.00307 0.00143 -3.14087 -3.13896 0.00193 -0.00201 3.14114 3.13778 -0.00226 0.00102 3.14106 -3.13986 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001464 0.000333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.054284e-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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 8 12 8 16 5 6 8 23 7 24 25 9 26 27 10 11 28 29 30 13 31 14 32 16 33 34 15 35 15 36 37 17 18 19 20 38 21 39 22 40 22 41 42 1.4062 1.4666 1.2516 1.261 1.5629 1.5584 1.5213 1.1053 1.5221 1.107 1.1058 1.5433 1.1085 1.1076 1.4192 1.4195 1.1041 1.1055 1.1065 1.4138 1.0966 1.4126 1.0977 1.5406 1.1026 1.1076 1.414 1.0962 1.4148 1.0961 1.096 1.4994 1.422 1.4221 1.411 1.0954 1.408 1.0951 1.4145 1.0953 1.4164 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 8 5 5 5 6 6 8 4 4 4 7 7 24 4 4 4 9 9 26 5 5 10 1 1 2 6 6 6 28 28 29 7 7 13 7 7 14 1 1 1 16 16 33 10 10 15 11 11 15 13 13 14 3 3 12 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 12 6 8 23 8 23 23 7 24 25 24 25 25 9 26 27 26 27 27 10 11 11 2 4 4 28 29 30 29 30 30 13 31 31 14 32 32 16 33 34 33 34 34 15 35 35 15 36 36 14 37 37 12 17 17 18 19 19 20 38 38 21 39 39 22 40 40 22 41 41 21 42 42 115.6703 110.7664 109.4442 109.6767 109.7561 109.214 107.9331 113.7629 106.9953 107.8842 110.0799 110.3638 107.5089 113.7483 107.4782 108.4502 109.8686 110.1511 106.8835 120.9259 120.6125 118.4543 122.4467 111.4511 126.0915 111.6536 110.5038 110.9522 108.1655 107.6306 107.7864 120.7908 119.216 119.9932 120.9436 119.3697 119.6854 111.6424 105.163 109.8307 110.9404 109.2441 109.9595 120.2127 119.7947 119.9917 120.0897 119.9246 119.9846 119.5087 120.2792 120.2111 120.7846 121.785 117.4303 122.6263 118.1303 119.2433 120.2409 120.7743 118.9841 120.4333 118.1027 121.464 120.0931 119.9338 119.973 119.9955 120.0074 119.9972 119.9938 119.9523 120.0538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 8 8 8 6 6 6 8 8 8 23 23 23 5 5 5 8 8 8 23 23 23 5 5 6 6 23 23 4 4 24 24 25 25 4 4 4 26 26 26 27 27 27 5 5 11 11 5 5 10 10 7 7 31 31 7 7 32 32 1 1 33 33 34 34 10 10 35 35 11 11 36 36 3 3 12 12 16 16 19 19 16 16 18 18 17 17 38 38 17 17 39 39 18 18 40 40 19 19 41 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 2 4 16 33 34 7 24 25 7 24 25 7 24 25 9 26 27 9 26 27 9 26 27 1 2 1 2 1 2 10 11 10 11 10 11 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 15 35 15 35 15 36 15 36 3 17 3 17 3 17 14 37 14 37 13 37 13 37 18 19 18 19 20 38 20 38 21 39 21 39 22 40 22 40 22 41 22 41 21 42 21 42 20 42 20 2.8911 -178.2292 83.9638 -155.6451 -37.3708 -176.2596 -54.468 60.9483 62.5936 -175.6148 -60.1985 -55.6367 66.1549 -178.4288 172.3515 50.4934 -64.7229 -66.6862 171.4557 56.2394 51.4541 -70.4041 174.3797 -126.2557 52.5743 111.9877 -69.1822 -6.9441 171.886 -97.8911 81.1139 142.0438 -38.9511 23.5305 -157.4644 59.6787 -179.8845 -60.3853 -179.7977 -59.3609 60.1383 -62.3103 58.1265 177.6257 178.9717 -1.0241 -0.0544 179.9498 -178.9248 1.4958 0.1045 -179.4749 -0.0282 179.6177 179.9675 -0.3866 -0.072 -179.7025 179.5061 -0.1244 -6.4398 173.669 -123.3852 56.7235 115.2345 -64.6568 0.062 179.7057 -179.5832 0.0605 -0.0124 -179.6564 179.6178 -0.0261 -177.8746 2.0351 2.0155 -178.0748 -179.9858 0.3322 0.1055 -179.5765 179.924 -0.1435 -0.1632 179.7693 0.0331 -179.8637 179.7208 -0.176 0.0817 -179.959 -179.8485 0.1108 -0.116 179.9733 179.7808 -0.1299 0.0586 179.9692 -179.9007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 AuxInfo=1/0/N:9,6,15,22,13,14,20,21,10,11,18,19,5,12,7,4,17,16,8,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.1,21.1/rA:42OO1O1CCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7;s7;s1;s10;s11;s13s14;s3s12;s16;s17;s17;s18;s19;s20s21;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s12;s13;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262272 0.000000 2.676104 3.566682 0.000000 2.352415 2.480503 4.163690 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3.464830 6.418167 3.508282 2.559568 4.864301 1.419187 3.402254 6.062861 0.000000 4.326115 4.746844 6.963814 3.356024 2.555868 4.711093 1.419502 4.020185 5.777093 2.439010 0.000000 1.466614 2.726658 2.439677 3.773916 4.784496 4.669153 4.789240 2.432101 4.606826 4.721175 5.448888 0.000000 4.854339 4.618192 7.339439 4.730971 3.861080 6.175026 2.463159 4.526159 7.286757 1.413803 2.819453 5.324665 0.000000 5.089351 5.645438 7.821094 4.618593 3.858742 6.054256 2.464271 5.007689 7.049496 2.822280 1.412621 5.980005 2.443664 0.000000 5.326423 5.596002 7.994946 5.191513 4.373837 6.685996 2.851823 5.223925 7.723091 2.451549 2.449683 5.926728 1.413976 1.414752 0.000000 2.488190 3.296555 1.260956 4.497278 5.718182 4.932336 6.029885 3.204025 4.484465 6.032788 6.771058 1.540610 6.766104 7.432334 7.433244 0.000000 3.862798 4.479868 2.414546 5.962446 7.103673 6.394892 7.298390 4.597060 5.899997 7.110464 8.039848 2.598081 7.687998 8.555680 8.394735 1.499414 0.000000 4.431844 5.056039 3.706143 6.678167 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5.088024 4.669487 6.138168 6.819966 7.097371 8.226877 8.455831 8.955788 0.000000 4.418726 4.031332 6.347897 2.163212 1.107000 2.720261 2.167807 3.454400 4.130505 3.388856 2.736567 5.739763 4.575808 4.115360 4.870546 6.609251 8.041270 8.644047 9.004894 10.037915 10.347905 10.815731 2.532679 0.000000 4.015938 2.756377 5.699177 2.174136 1.105792 2.787227 2.170508 2.732672 4.262208 2.681906 3.438387 5.041837 4.081823 4.615281 4.875823 5.849878 7.162956 7.704140 8.124685 9.040773 9.399659 9.811870 3.090995 1.784595 0.000000 4.351996 4.102422 5.316577 2.166844 2.695923 1.108536 4.121264 3.456698 2.184839 5.222310 4.709090 5.667159 6.516975 6.112134 6.898758 6.006077 7.480386 8.424886 8.130652 9.783487 9.529280 10.279926 2.559799 2.378354 3.005046 0.000000 3.881807 2.866981 4.352131 2.179002 2.827556 1.107625 4.257039 2.711755 2.187780 4.940234 5.263574 4.893544 6.322860 6.578515 7.035215 5.035760 6.409367 7.374592 6.995442 8.671208 8.349530 9.104814 3.088879 3.105388 2.592131 1.780135 0.000000 3.034417 3.401228 2.459484 2.873566 4.346641 2.204123 5.408372 2.811668 1.104051 6.096012 6.108578 3.834212 7.268772 7.278466 7.798692 3.476891 4.845599 6.038797 5.236559 7.287456 6.636389 7.545076 3.113120 4.758586 4.561017 3.113914 2.565545 0.000000 4.597178 4.634049 4.168122 3.550369 4.753615 2.190699 6.080967 4.095361 1.105514 6.979189 6.715237 5.570541 8.255615 8.032418 8.726600 5.251079 6.577399 7.807019 6.819368 9.028134 8.187697 9.197648 3.802119 4.784252 4.919604 2.526332 2.522333 1.789450 0.000000 3.641249 4.499457 3.945848 2.869332 4.258818 2.197139 5.304662 3.548307 1.106503 6.330661 5.642929 4.807804 7.445081 6.867861 7.684444 4.801224 6.218921 7.310184 6.702176 8.606751 8.094765 8.953028 2.602644 4.310616 4.800554 2.538601 3.111449 1.784179 1.787132 0.000000 4.120205 2.930062 6.142585 3.619775 2.758918 4.786993 2.176232 3.260209 6.002872 1.096631 3.432743 4.621011 2.179803 3.918911 3.444414 5.776800 6.786739 6.869590 7.979962 8.103491 9.061850 9.118846 4.267910 3.696895 2.451703 5.258952 4.623369 5.942962 6.846147 6.451783 0.000000 4.605197 5.231805 7.129570 3.359267 2.755889 4.511237 2.179074 4.341208 5.484848 3.434727 1.097707 5.882979 3.917130 2.176311 3.442032 7.092069 8.440281 8.779444 9.594246 10.163018 10.871830 11.129932 2.881301 2.562156 3.776586 4.315213 5.223977 5.972774 6.364734 5.200504 4.340605 0.000000 2.052458 3.733276 3.180910 4.450797 5.418129 5.467694 5.192553 3.284139 5.333378 5.122289 5.606887 1.102583 5.477758 5.933730 5.875391 2.191655 2.867126 2.911764 4.202422 4.247913 5.215764 5.235748 4.295893 6.329682 5.818838 6.394163 5.828241 4.609425 6.334430 5.335940 5.200959 6.032743 0.000000 2.116591 2.408331 3.121028 4.038586 4.751449 5.012284 4.630058 2.569617 5.215183 4.251531 5.459494 1.107624 4.802890 5.900520 5.610107 2.173744 2.900798 2.975028 4.234204 4.321169 5.266079 5.303137 4.335800 5.802867 4.824546 6.008807 5.045114 4.481137 6.148340 5.563982 3.983530 6.067904 1.810050 0.000000 5.455361 5.013262 7.762946 5.566084 4.735618 6.970399 3.452527 5.143258 8.064602 2.177315 3.915633 5.670417 1.096208 3.438654 2.179592 7.076264 7.828531 7.478228 9.179168 8.561104 10.078640 9.804666 5.840631 5.515516 4.773792 7.390017 6.999657 7.946785 9.021174 8.299816 2.506712 5.013300 5.812960 4.976046 0.000000 5.823688 6.624704 8.558586 5.395659 4.732431 6.779486 3.454050 5.883756 7.680395 3.918397 2.177594 6.732584 3.438418 1.096138 2.180157 8.178981 9.292528 9.257936 10.606237 10.526215 11.726644 11.692758 4.912439 4.827583 5.571757 6.746928 7.407085 7.962550 8.655459 7.361496 5.015027 2.503069 6.560557 6.756869 4.346725 0.000000 6.187731 6.548144 8.837910 6.251784 5.469804 7.761568 3.947782 6.207444 8.754791 3.445708 3.443665 6.647062 2.182477 2.182448 1.095968 8.179015 9.026500 8.671839 10.427133 9.791074 11.372189 11.087650 6.095344 5.945812 5.951689 7.980464 8.117137 8.792841 9.775557 8.676800 4.350959 4.347573 6.465558 6.300628 2.514546 2.514045 0.000000 4.057312 4.758192 4.062614 6.327084 7.141276 7.210722 6.876659 4.897775 7.079000 6.386831 7.500333 2.614755 6.580898 7.667733 7.234107 2.809396 2.194543 1.095381 3.453734 2.165305 3.925332 3.433548 6.432404 8.170557 7.254996 8.240129 7.279461 6.169435 7.948772 7.303713 6.171953 8.106641 2.370117 2.431640 6.528500 8.376193 7.659020 0.000000 5.033296 5.432422 2.479699 6.670758 7.991291 6.598035 8.541413 5.539987 5.733573 8.566325 9.336397 4.198565 9.367087 10.076494 10.093900 2.668749 2.165333 3.435192 1.095107 3.922240 2.188914 3.448581 6.895675 8.788314 7.983969 7.648673 6.534530 4.638599 6.078660 6.131807 8.169629 9.561204 4.645121 4.657380 9.606546 10.808165 10.835410 4.346816 0.000000 6.481479 6.995461 5.839112 8.742430 9.574589 9.493279 9.320315 7.282783 9.214304 8.717750 9.954648 5.020151 8.799242 10.027786 9.472148 4.735184 3.448320 2.175487 3.922697 1.095265 3.443912 2.179116 8.872473 10.616599 9.599263 10.559987 9.469597 8.208176 9.969240 9.471088 8.411444 10.582474 4.745107 4.824113 8.565587 10.700604 9.758485 2.488312 5.017487 0.000000 7.162505 7.499493 4.901778 9.027034 10.256598 9.070571 10.638821 7.760047 8.259597 10.448625 11.432771 6.025005 11.064882 11.999365 11.827850 4.679201 3.448209 3.925334 2.173592 3.443775 1.095257 2.181043 9.246565 11.132498 10.193130 10.139767 8.942863 7.162333 8.586516 8.633389 9.997334 11.765990 6.225805 6.272634 11.115515 12.723431 12.433240 5.020567 2.527392 4.348401 0.000000 7.715569 8.115047 6.161049 9.865104 10.906052 10.269343 10.952375 8.442709 9.703221 10.502278 11.681637 6.324406 10.819743 11.969200 11.557855 5.430680 3.932125 3.439985 3.438484 2.179257 2.182022 1.095704 10.046987 11.895251 10.860457 11.366375 10.166753 8.611678 10.240999 10.024584 10.088900 12.186542 6.255551 6.327881 10.671978 12.667934 11.968607 4.334457 4.357516 2.508786 2.512721 0.000000 0.4665578 0.1334021 0.1102410 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= 248 248 248 249 250 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 12520 LenP2D= 39037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.01D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -960.008065077748 -960.148962450359 -0.140897372611 -960.277330189811 -0.128367739452 -959.519823027020 0.757507162792 -960.357712621748 -0.837889594728 -960.420151766932 -0.062439145184 -960.426024217384 -0.005872450452 -960.426314102839 -0.000289885455 -960.426347534340 -0.000033431501 -960.426353824332 -0.000006289991 -960.426427043756 -0.000073219424 -960.426431665173 -0.000004621417 -960.426430336768 0.000001328406 -960.426431914736 -0.000001577968 -960.426431962090 -0.000000047354 -960.426431962815 -0.000000000726 -960.426431962848 -0.000000000033 -960.426431962879 -0.000000000031 -960.426431963 18 9.567011051368e+02 -5.606875108624e+03 2.005532085827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. 9.59484203e-01 -9.50205197e-01 1.83758435e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 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 1 -0.003373373 -0.005635463 0.015594776 0.006859871 0.016213749 -0.065772655 -0.016830141 0.064976447 0.029353686 -0.006543222 0.001228311 0.001472439 -0.009283590 0.008064462 -0.006100851 -0.003637262 0.007613373 -0.000409493 -0.002509045 0.011002393 -0.002467620 -0.012243244 -0.013237260 0.060421378 0.012472747 0.002798377 -0.000132838 0.004186708 0.001602951 -0.005437218 -0.001245421 0.000100695 0.003418442 -0.003720859 -0.010901913 0.000359776 0.004456571 -0.005971463 -0.007644042 -0.005388759 -0.005078573 0.008309748 -0.001225973 -0.009984823 -0.001344804 0.023990849 -0.061768679 -0.029586513 -0.008567039 0.004852871 0.002872107 -0.005206002 -0.006977681 -0.005364129 0.001740664 0.007973907 0.008100867 0.002251328 -0.006159162 -0.008306967 0.005068027 0.005239981 0.007532585 0.010666658 -0.003871659 -0.002748664 0.002354412 0.005264480 -0.010023200 0.002696646 -0.001123508 0.002455017 0.002980146 -0.001421657 0.003150704 -0.001188468 -0.002024457 -0.000126423 -0.000161327 -0.001905289 -0.000220375 -0.002356367 0.001205454 0.000470315 -0.000652613 0.007116605 0.001488458 -0.003222318 -0.003346429 0.006175423 0.000530210 0.002327137 -0.002367575 -0.002562284 0.003949251 0.004130989 0.006505282 0.001637993 -0.004212159 0.001846958 0.000180250 0.001308605 0.001724807 -0.002727417 -0.004003500 -0.002901145 -0.002811464 0.003319411 -0.001102518 -0.005587434 -0.000561049 -0.002547623 -0.001458250 -0.002477547 -0.001643679 0.000773543 0.000793693 0.001098386 -0.002289717 -0.003359545 0.002974349 0.001239530 0.002584559 0.003707658 -0.001079463 -0.000645812 0.065772655 0.013196798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -960.444541172807 -960.444564441729 -0.000023268923 -960.444563953730 0.000000488000 -960.444564585195 -0.000000631465 -960.444564610986 -0.000000025791 -960.444564613538 -0.000000002553 -960.444564613718 -0.000000000180 -960.444564613759 -0.000000000040 -960.444564613800 -0.000000000042 -960.444564614 9 9.555739799724e+02 -5.570793206541e+03 1.988275853938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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 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 -18.807366 -18.767212 -18.758016 -10.022977 -10.002176 -9.967445 -9.935113 -9.932444 -9.930171 -9.927658 -9.925454 -9.924155 -9.915240 -9.910369 -9.902835 -9.902156 -9.901797 -9.900995 -9.900488 -9.897993 -9.893580 -9.866972 -1.009486 -0.962782 -0.929233 -0.797925 -0.774722 -0.740703 -0.717664 -0.696072 -0.688306 -0.678140 -0.668882 -0.639703 -0.599969 -0.578207 -0.565038 -0.544923 -0.541093 -0.519839 -0.514534 -0.489606 -0.476143 -0.457017 -0.453016 -0.442027 -0.429425 -0.419525 -0.408721 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0.429050 0.438746 0.441735 0.452336 0.453608 0.459524 0.464842 0.471164 0.474574 0.502076 0.504491 0.509899 0.516384 0.530012 0.549650 0.566947 0.571960 0.592168 0.601327 0.603251 0.607686 0.618199 0.626148 0.642658 0.647362 0.651632 0.658745 0.661870 0.682990 0.696598 0.721127 0.739631 0.754697 0.760314 0.783042 0.795179 0.837766 0.843672 0.847904 0.870168 0.878233 0.889449 0.901174 0.916550 0.922357 0.930843 0.934785 0.951972 0.961333 0.975541 1.001132 1.013969 1.020888 1.033955 1.035782 1.044313 1.065780 1.082955 1.092132 1.099703 1.116293 1.120965 1.141132 1.149026 1.162941 1.172029 1.176684 1.188163 1.234575 1.250502 1.285143 1.315728 1.330507 1.335101 1.344685 1.389020 1.450098 1.471729 1.525393 1.673879 1.739727 1.775087 22.278291 22.326817 22.431354 22.482796 22.534292 22.541176 22.558030 22.560030 22.580397 22.589851 22.635957 22.659132 22.667608 22.673540 22.678775 22.684338 22.687917 22.755679 22.783555 41.528589 41.539266 41.567485 29.115223 29.116742 29.116713 15.956354 15.955450 15.956247 15.953632 15.954579 15.956079 15.955560 15.955653 15.954591 15.956832 15.955464 15.955925 15.955811 15.956404 15.956367 15.954936 15.954809 15.958306 15.956808 2.463562 2.645290 2.832305 1.511944 1.468783 1.449700 1.623726 1.617853 1.549234 1.630947 1.603511 1.517060 1.645443 1.549229 1.485167 1.508898 1.430478 1.465804 1.449157 1.420393 1.403263 1.147569 1.080252 1.375270 1.435745 1.420854 1.359433 1.340349 1.611366 1.307542 1.208680 1.671168 1.811032 1.261439 1.305836 1.290358 1.248619 1.395213 1.354531 1.457852 1.506953 1.288843 1.383119 1.255308 1.551900 1.589391 1.453666 1.311318 1.190666 1.435329 2.385246 1.212467 1.298111 2.350716 1.159781 2.266053 1.284786 1.750672 1.388369 2.232313 1.411887 1.443191 1.712178 2.209803 1.272657 1.287982 1.742994 1.336493 1.197770 1.299967 1.142986 1.175748 1.442219 1.248134 1.074830 1.247222 1.328796 1.245658 1.292982 1.381708 1.496787 1.507851 1.222349 1.438500 1.401056 1.242868 1.334358 1.527164 1.262312 1.017277 1.269841 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2.717235 2.759985 2.763740 2.801681 2.696351 2.782680 2.849981 2.920208 2.874596 2.920913 3.012807 5.173609 5.176082 5.274422 57.411666 57.408853 57.406081 57.413304 57.405879 57.408830 57.403522 57.401510 57.401606 57.403812 57.404938 57.392214 57.394489 57.385359 57.388343 57.394428 57.382414 57.380381 57.382046 105.844734 105.845412 105.840713 9.555739799724D+02 PT6534.100S 2018-03-15T08:17:14.000+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 42 O O O 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 H -0.241319 -0.213993 -0.166907 -0.113710 -0.643705 -0.406229 0.508545 0.216825 -0.743947 -0.409417 -0.433507 -0.422660 -0.247458 -0.231444 -0.246761 0.117458 0.318136 -0.352488 -0.373935 -0.239344 -0.224025 -0.225435 0.256093 0.216816 0.236318 0.205509 0.220481 0.300190 0.211503 0.205383 0.263530 0.238451 0.267934 0.251701 0.227776 0.226264 0.230347 0.233667 0.267573 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22.32682 22.43135 22.48280 22.53429 22.54118 22.55803 22.56003 22.58040 22.58985 22.63596 22.65913 22.66761 22.67354 22.67878 22.68434 22.68792 22.75568 22.78356 41.52859 41.53927 41.56749 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 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 -18.80737 -18.76721 -18.75802 -10.02298 -10.00218 -9.96744 -9.93511 -9.93244 -9.93017 -9.92766 -9.92545 -9.92415 -9.91524 -9.91037 -9.90283 -9.90216 -9.90180 -9.90099 -9.90049 -9.89799 -9.89358 -9.86697 -1.00949 -0.96278 -0.92923 -0.79792 -0.77472 -0.74070 -0.71766 -0.69607 -0.68831 -0.67814 -0.66888 -0.63970 -0.59997 -0.57821 -0.56504 -0.54492 -0.54109 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6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13243 0.85921 0.95420 0.90201 1.03782 1.17412 1.19898 0.24585 0.35887 0.38230 1.13252 0.85915 0.97448 0.85907 1.22495 1.10241 1.05250 0.40526 0.39788 0.23938 1.13254 0.85913 0.97646 0.87486 1.32820 1.06313 0.97222 0.43547 0.23865 0.32934 1.17432 0.81402 0.72774 0.59659 0.83304 0.89098 0.90323 0.02621 0.07737 0.11189 1.17426 0.81413 0.71981 0.71710 0.87929 0.87886 0.91639 0.18758 0.11103 0.21135 1.17431 0.81423 0.72418 0.63475 0.90436 0.83519 0.90928 0.13838 0.10526 0.14344 1.17442 0.81395 0.75575 0.40170 0.79567 0.89519 0.88431 0.10399 -0.15763 -0.16495 1.17470 0.81379 0.81038 0.27327 0.85608 0.73521 0.82365 0.06503 0.12100 0.07613 1.17422 0.81432 0.72073 0.71041 0.91183 0.91496 0.88560 0.19807 0.20901 0.18139 1.17440 0.81404 0.75292 0.55913 0.79852 0.91991 0.89180 0.23371 0.09763 0.17226 1.17439 0.81404 0.75120 0.55538 0.80257 0.91521 0.89335 0.22297 0.06972 0.20950 1.17433 0.81408 0.74056 0.67170 0.74296 0.91888 0.95671 0.06701 0.16487 0.17173 1.17442 0.81414 0.75513 0.52147 0.79241 0.91324 0.89692 0.20671 0.01658 0.14537 1.17442 0.81415 0.75544 0.52014 0.79664 0.91609 0.89015 0.22056 0.04670 0.09555 1.17442 0.81418 0.75454 0.53371 0.79392 0.93014 0.87867 0.18630 0.14509 0.03213 1.17463 0.81377 0.79432 0.34818 0.92593 0.84033 0.69393 0.04408 0.06433 0.15729 1.17437 0.81388 0.75305 0.47077 0.89721 0.89968 0.80805 -0.08003 -0.17849 0.15049 1.17439 0.81400 0.75322 0.57406 0.93392 0.89842 0.77523 0.08731 0.12100 0.20643 1.17441 0.81401 0.75693 0.55791 0.91418 0.92182 0.76450 0.04184 0.18509 0.20922 1.17441 0.81412 0.75501 0.52890 0.90952 0.91210 0.78509 -0.01727 0.15187 0.22671 1.17441 0.81414 0.75599 0.52960 0.92983 0.89901 0.77684 0.07338 0.07319 0.19798 1.17445 0.81414 0.76030 0.53009 0.93882 0.88782 0.76445 0.13606 0.01445 0.19867 0.51296 0.23894 0.51221 0.27411 0.51069 0.25620 0.51426 0.28666 0.51185 0.26602 0.50704 0.21152 0.51097 0.28095 0.51067 0.28560 0.51461 0.23278 0.51649 0.25410 0.50961 0.23185 0.50164 0.24035 0.51640 0.25994 0.51642 0.26123 0.51618 0.25775 0.51806 0.23946 0.50945 0.21251 0.51515 0.25123 0.51490 0.24867 0.51500 0.24887 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 42 O O O 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 H -0.245788 -0.247599 -0.209992 -0.155380 -0.609800 -0.383383 0.497608 0.250761 -0.720548 -0.414318 -0.408345 -0.422828 -0.236386 -0.229834 -0.243111 0.143212 0.291032 -0.337985 -0.339922 -0.240472 -0.224372 -0.219247 0.248098 0.213679 0.233110 0.199082 0.222128 0.281439 0.208075 0.203730 0.252610 0.229412 0.258540 0.258016 0.223660 0.222353 0.226073 0.242488 0.278037 0.233614 0.236423 0.236128 0.00000 9.17666062e-01 -1.05537654e+00 6.07412941e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3325 -2.6825 0.1544 3.5581 -105.2657 -124.0235 -132.3864 -5.6669 -8.6120 4.3080 15.2928 -3.4649 -11.8279 -5.6669 -8.6120 4.3080 205.6679 -81.2750 21.8240 -1.7379 -11.6075 23.7677 -6.9208 -32.8095 1.0169 11.6456 -8806.4396 -2361.7320 -889.3124 -420.1987 -437.9186 -356.4978 -385.2813 -108.8576 -413.3621 -1862.0426 -1846.5865 -553.4693 -96.9512 -52.5574 -147.0055 0 -960.4445646 4.113E-9 7.101E-6 11.3698499,-2.5760987,-8.7937512,-4.2132181,-6.4027747,3.2029034 C01 [X(C19H20O3)] 0.9176661 -1.0553765 0.0607413 @ 0.000009050 -0.000007601 0.000005595 0.000010985 -0.000003395 -0.000006972 0.000001880 -0.000002773 0.000001651 0.000022996 -0.000032567 -0.000014900 -0.000005623 -0.000002363 0.000002306 -0.000004229 0.000017163 0.000006928 0.000003043 0.000000470 0.000001999 -0.000041932 -0.000000227 -0.000002215 0.000002321 -0.000001109 0.000007778 0.000001769 -0.000005497 -0.000001861 -0.000001059 0.000001646 0.000002543 0.000005009 0.000028119 -0.000001923 -0.000000229 -0.000000053 0.000003978 0.000001085 0.000000623 0.000000035 0.000000167 -0.000000230 0.000002519 0.000001096 -0.000013793 -0.000005513 0.000005079 0.000011636 0.000005578 -0.000001402 -0.000000219 -0.000002485 0.000001468 0.000001380 -0.000004361 0.000002602 -0.000000892 -0.000000232 -0.000001174 -0.000003650 -0.000002508 -0.000002955 0.000001034 0.000000468 -0.000008243 0.000002192 0.000003463 0.000004556 0.000003106 0.000001170 0.000001112 0.000000104 0.000001266 0.000001812 -0.000000509 -0.000007649 -0.000000735 0.000003154 -0.000004611 -0.000002356 0.000006140 -0.000002726 0.000001719 -0.000002419 -0.000000205 0.000002853 0.000005058 -0.000003709 0.000000314 -0.000000404 0.000002999 0.000001762 -0.000001242 0.000000003 -0.000011319 -0.000001764 0.000002903 -0.000002282 -0.000003289 0.000001548 -0.000001240 -0.000001363 0.000002462 0.000001118 0.000000192 0.000001572 0.000000087 0.000000609 0.000002936 0.000003313 0.000003090 0.000002054 -0.000001065 -0.000001030 -0.000000854 0.000001389 0.000000415 0.000001405 -0.000001143 0.000000833 -0.000001613 -0.000001601 -0.000000574 -0.000000823 276.20149999999984 AuxInfo=1/0/N:9,6,15,22,13,14,20,21,10,11,18,19,5,12,7,4,17,16,8,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.1,21.1/rA:42OO1O1CCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7;s7;s1;s10;s11;s13s14;s3s12;s16;s17;s17;s18;s19;s20s21;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s12;s13;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000271908 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:9,6,15,22,13,14,20,21,10,11,18,19,5,12,7,4,17,16,8,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.1,21.1/rA:42OO1O1CCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7;s7;s1;s10;s11;s13s14;s3s12;s16;s17;s17;s18;s19;s20s21;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s12;s13;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16421.inp" -scrdir="/scratch/" chk=000271908-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 000271908 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 16 16 16 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 1 15.9949146 15.9949146 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 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 1.0078250 0 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 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 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| 0.000121 0.000036 0.073870 0.023920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.303629e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1666.4987767721 260 608 260 79 79 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 42 42 42 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 0 276.20149999999984 AuxInfo=1/0/N:9,6,15,22,13,14,20,21,10,11,18,19,5,12,7,4,17,16,8,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.1,21.1/rA:42OO1O1CCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7;s7;s1;s10;s11;s13s14;s3s12;s16;s17;s17;s18;s19;s20s21;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s12;s13;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330774 0.000000 2.744617 3.367397 0.000000 2.419985 2.474703 4.209303 0.000000 3.563480 3.017482 5.585500 1.562892 0.000000 3.444835 3.142913 4.254400 1.558410 2.568739 0.000000 3.730598 3.541683 6.196265 2.583940 1.522141 3.944824 0.000000 1.406193 1.251626 3.179090 1.521281 2.517912 2.519061 3.058673 0.000000 3.536777 3.829563 3.543105 2.597612 3.962087 1.543303 5.170973 3.114952 0.000000 4.046891 3.464830 6.418167 3.508281 2.559567 4.864300 1.419186 3.402254 6.062861 0.000000 4.326116 4.746844 6.963815 3.356024 2.555868 4.711093 1.419503 4.020186 5.777093 2.439009 0.000000 1.466614 2.726658 2.439678 3.773916 4.784496 4.669153 4.789240 2.432101 4.606827 4.721175 5.448888 0.000000 4.854339 4.618192 7.339439 4.730971 3.861080 6.175025 2.463159 4.526159 7.286757 1.413803 2.819452 5.324665 0.000000 5.089351 5.645438 7.821094 4.618593 3.858742 6.054256 2.464270 5.007689 7.049496 2.822280 1.412621 5.980005 2.443664 0.000000 5.326423 5.596003 7.994946 5.191514 4.373837 6.685996 2.851823 5.223925 7.723092 2.451550 2.449684 5.926728 1.413976 1.414753 0.000000 2.488189 3.296555 1.260957 4.497278 5.718182 4.932335 6.029885 3.204025 4.484466 6.032788 6.771058 1.540610 6.766104 7.432334 7.433244 0.000000 3.862797 4.479867 2.414547 5.962446 7.103672 6.394892 7.298390 4.597060 5.899997 7.110464 8.039848 2.598081 7.687998 8.555680 8.394735 1.499414 0.000000 4.431843 5.056039 3.706143 6.678167 7.638332 7.354841 7.563839 5.240183 7.039147 7.162379 8.247840 2.981004 7.495548 8.540022 8.187224 2.563126 1.422031 0.000000 4.990633 5.449597 2.840224 6.890685 8.124434 7.049572 8.490683 5.615253 6.337800 8.369048 9.268473 3.893885 9.033277 9.873025 9.765980 2.506218 1.422062 2.453613 0.000000 5.841048 6.360739 4.870509 8.076448 9.021501 8.701708 8.923009 6.627286 8.324493 8.439083 9.606323 4.391740 8.687419 9.826630 9.389941 3.848258 2.456431 1.410972 2.827438 0.000000 6.273367 6.676180 4.247871 8.250818 9.434313 8.443373 9.718600 6.925626 7.738804 9.482323 10.492911 5.054064 10.041822 11.002016 10.791469 3.809321 2.456244 2.830079 1.407995 2.451582 0.000000 6.632730 7.070258 5.088850 8.775000 9.836337 9.184707 9.912989 7.361982 8.631689 9.515663 10.646317 5.256156 9.890097 10.983500 10.625296 4.335049 2.836421 2.448110 2.445942 1.414536 1.416396 0.000000 2.393962 3.314967 4.424895 1.105288 2.197180 2.187243 2.807406 2.138087 2.778063 3.900296 3.100876 3.859656 4.915740 4.307367 5.088024 4.669486 6.138168 6.819965 7.097371 8.226877 8.455831 8.955787 0.000000 4.418727 4.031333 6.347897 2.163212 1.107000 2.720261 2.167807 3.454401 4.130506 3.388856 2.736568 5.739763 4.575808 4.115360 4.870547 6.609251 8.041270 8.644047 9.004894 10.037916 10.347905 10.815731 2.532679 0.000000 4.015939 2.756377 5.699177 2.174136 1.105791 2.787227 2.170508 2.732672 4.262209 2.681905 3.438387 5.041837 4.081822 4.615280 4.875823 5.849878 7.162955 7.704140 8.124685 9.040773 9.399659 9.811870 3.090995 1.784596 0.000000 4.351997 4.102423 5.316577 2.166844 2.695923 1.108537 4.121263 3.456698 2.184840 5.222309 4.709089 5.667159 6.516974 6.112133 6.898758 6.006078 7.480386 8.424886 8.130653 9.783487 9.529280 10.279926 2.559799 2.378354 3.005046 0.000000 3.881808 2.866982 4.352130 2.179002 2.827556 1.107625 4.257039 2.711755 2.187780 4.940234 5.263575 4.893545 6.322860 6.578515 7.035215 5.035761 6.409367 7.374592 6.995442 8.671208 8.349530 9.104814 3.088878 3.105388 2.592131 1.780135 0.000000 3.034417 3.401228 2.459484 2.873566 4.346641 2.204123 5.408372 2.811667 1.104052 6.096011 6.108578 3.834212 7.268771 7.278466 7.798692 3.476891 4.845599 6.038797 5.236559 7.287456 6.636388 7.545075 3.113120 4.758586 4.561017 3.113914 2.565544 0.000000 4.597179 4.634049 4.168122 3.550369 4.753615 2.190699 6.080967 4.095361 1.105513 6.979188 6.715237 5.570542 8.255615 8.032417 8.726601 5.251079 6.577399 7.807019 6.819368 9.028135 8.187697 9.197648 3.802119 4.784251 4.919604 2.526332 2.522333 1.789450 0.000000 3.641249 4.499457 3.945848 2.869332 4.258818 2.197138 5.304662 3.548307 1.106503 6.330660 5.642929 4.807804 7.445081 6.867861 7.684444 4.801224 6.218922 7.310184 6.702176 8.606752 8.094765 8.953028 2.602644 4.310616 4.800553 2.538601 3.111448 1.784179 1.787132 0.000000 4.120205 2.930062 6.142585 3.619774 2.758917 4.786993 2.176233 3.260210 6.002872 1.096632 3.432744 4.621011 2.179803 3.918911 3.444415 5.776800 6.786739 6.869590 7.979962 8.103491 9.061850 9.118846 4.267910 3.696895 2.451703 5.258952 4.623369 5.942961 6.846147 6.451783 0.000000 4.605198 5.231806 7.129571 3.359267 2.755890 4.511237 2.179074 4.341208 5.484848 3.434726 1.097707 5.882979 3.917130 2.176311 3.442032 7.092069 8.440281 8.779445 9.594247 10.163019 10.871830 11.129932 2.881301 2.562156 3.776586 4.315212 5.223977 5.972774 6.364734 5.200504 4.340605 0.000000 2.052457 3.733276 3.180910 4.450797 5.418129 5.467694 5.192554 3.284139 5.333378 5.122290 5.606888 1.102582 5.477758 5.933730 5.875392 2.191654 2.867125 2.911763 4.202422 4.247913 5.215764 5.235748 4.295892 6.329682 5.818838 6.394163 5.828241 4.609424 6.334430 5.335940 5.200960 6.032743 0.000000 2.116591 2.408331 3.121028 4.038585 4.751449 5.012283 4.630057 2.569616 5.215183 4.251530 5.459494 1.107625 4.802889 5.900520 5.610107 2.173744 2.900798 2.975029 4.234205 4.321169 5.266079 5.303137 4.335799 5.802867 4.824545 6.008807 5.045114 4.481137 6.148340 5.563982 3.983530 6.067904 1.810049 0.000000 5.455361 5.013262 7.762946 5.566084 4.735618 6.970399 3.452527 5.143259 8.064603 2.177316 3.915633 5.670416 1.096208 3.438654 2.179591 7.076263 7.828530 7.478228 9.179168 8.561104 10.078640 9.804666 5.840630 5.515517 4.773792 7.390017 6.999657 7.946785 9.021174 8.299816 2.506713 5.013300 5.812960 4.976046 0.000000 5.823688 6.624704 8.558586 5.395659 4.732432 6.779486 3.454050 5.883756 7.680396 3.918397 2.177594 6.732583 3.438418 1.096138 2.180157 8.178981 9.292528 9.257936 10.606237 10.526216 11.726643 11.692758 4.912440 4.827583 5.571758 6.746928 7.407085 7.962550 8.655459 7.361496 5.015027 2.503070 6.560557 6.756868 4.346724 0.000000 6.187730 6.548143 8.837910 6.251783 5.469804 7.761567 3.947782 6.207444 8.754791 3.445708 3.443665 6.647061 2.182477 2.182448 1.095968 8.179014 9.026499 8.671839 10.427133 9.791074 11.372189 11.087650 6.095343 5.945812 5.951689 7.980463 8.117137 8.792841 9.775557 8.676799 4.350959 4.347573 6.465558 6.300627 2.514545 2.514045 0.000000 4.057311 4.758192 4.062615 6.327084 7.141275 7.210722 6.876659 4.897775 7.079000 6.386831 7.500334 2.614755 6.580898 7.667733 7.234108 2.809396 2.194542 1.095381 3.453734 2.165306 3.925331 3.433548 6.432404 8.170558 7.254996 8.240129 7.279461 6.169434 7.948772 7.303713 6.171954 8.106641 2.370117 2.431641 6.528500 8.376193 7.659019 0.000000 5.033296 5.432422 2.479699 6.670757 7.991291 6.598035 8.541413 5.539987 5.733573 8.566324 9.336397 4.198565 9.367087 10.076493 10.093900 2.668749 2.165334 3.435191 1.095107 3.922240 2.188914 3.448580 6.895675 8.788314 7.983968 7.648673 6.534530 4.638599 6.078660 6.131807 8.169628 9.561204 4.645120 4.657380 9.606545 10.808164 10.835409 4.346815 0.000000 6.481479 6.995461 5.839112 8.742430 9.574589 9.493279 9.320315 7.282782 9.214304 8.717750 9.954648 5.020151 8.799242 10.027786 9.472148 4.735184 3.448320 2.175487 3.922698 1.095266 3.443912 2.179117 8.872473 10.616599 9.599263 10.559987 9.469597 8.208175 9.969240 9.471088 8.411444 10.582474 4.745107 4.824113 8.565587 10.700603 9.758485 2.488312 5.017488 0.000000 7.162505 7.499493 4.901778 9.027034 10.256598 9.070571 10.638821 7.760047 8.259597 10.448624 11.432772 6.025005 11.064881 11.999364 11.827850 4.679201 3.448209 3.925334 2.173591 3.443775 1.095257 2.181043 9.246564 11.132498 10.193130 10.139767 8.942863 7.162333 8.586516 8.633389 9.997333 11.765990 6.225804 6.272634 11.115515 12.723431 12.433239 5.020567 2.527392 4.348401 0.000000 7.715568 8.115046 6.161049 9.865104 10.906052 10.269343 10.952375 8.442708 9.703222 10.502278 11.681637 6.324406 10.819743 11.969200 11.557855 5.430680 3.932125 3.439985 3.438484 2.179257 2.182022 1.095704 10.046986 11.895251 10.860457 11.366375 10.166753 8.611678 10.240999 10.024585 10.088899 12.186542 6.255551 6.327881 10.671978 12.667934 11.968607 4.334457 4.357516 2.508786 2.512721 0.000000 C19H20O3 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 0 276.20149999999984 AuxInfo=1/0/N:9,6,15,22,13,14,20,21,10,11,18,19,5,12,7,4,17,16,8,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.1,21.1/rA:42OO1O1CCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7;s7;s1;s10;s11;s13s14;s3s12;s16;s17;s17;s18;s19;s20s21;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s12;s13;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4665578 0.1334021 0.1102410 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= 14878 NPrTT= 75988 LenC2= 12520 LenP2D= 39037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.01D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 252 252 252 252 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -960.037293859908 -960.162206679209 -0.124912819301 -960.241479790979 -0.079273111771 -959.686437967616 0.555041823363 -960.402848281981 -0.716410314365 -960.441517089202 -0.038668807221 -960.444363659585 -0.002846570383 -960.444596225563 -0.000232565978 -960.444620968444 -0.000024742881 -960.444627051340 -0.000006082896 -960.444549113717 0.000077937622 -960.444553913530 -0.000004799813 -960.444552792392 0.000001121138 -960.444554089558 -0.000001297166 -960.444554133666 -0.000000044108 -960.444554134115 -0.000000000449 -960.444554134205 -0.000000000090 -960.444554134264 -0.000000000059 -960.444554134 18 9.555739901443e+02 -5.570793230902e+03 1.988275909851e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652500 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= 720000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 4.47D+02 1.08D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.50D+02 3.65D+00. 126 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 5.72D-01 8.21D-02. 126 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.13D-04 1.13D-03. 82 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 4.16D-08 1.66D-05. 5 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 3.37D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.64D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 594 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.783 8.399 237.107 -21.171 -0.249 142.561 375.465 27.471 466.626 -62.153 -4.027 292.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5159.700S 2018-03-15T08:38:51.000+01:00 -18.80737 -18.76720 -18.75800 -10.02297 -10.00216 -9.96744 -9.93511 -9.93244 -9.93017 -9.92766 -9.92545 -9.92416 -9.91524 -9.91038 -9.90284 -9.90216 -9.90180 -9.90100 -9.90049 -9.89800 -9.89358 -9.86698 -1.00948 -0.96278 -0.92923 -0.79792 -0.77472 -0.74070 -0.71766 -0.69607 -0.68831 -0.67814 -0.66888 -0.63970 -0.59997 -0.57821 -0.56504 -0.54492 -0.54109 -0.51984 -0.51453 -0.48960 -0.47614 -0.45702 -0.45302 -0.44202 -0.42942 -0.41952 -0.40872 -0.40433 -0.40157 -0.39928 -0.39311 -0.39064 -0.37443 -0.36938 -0.36730 -0.36430 -0.35392 -0.34390 -0.33868 -0.33186 -0.32683 -0.32208 -0.31821 -0.31736 -0.30476 -0.30183 -0.29124 -0.28728 -0.28387 -0.27767 -0.26153 -0.24858 -0.24518 -0.22751 -0.22121 -0.21540 -0.21400 -0.10654 -0.05709 -0.04470 -0.03426 -0.03173 -0.01785 0.04730 0.07565 0.08940 0.09122 0.09295 0.09847 0.10459 0.10999 0.11630 0.12498 0.12560 0.12936 0.13397 0.13945 0.14209 0.14710 0.15154 0.15715 0.16338 0.16651 0.17246 0.17361 0.17469 0.18690 0.18906 0.19211 0.19449 0.19868 0.20550 0.20720 0.21589 0.21984 0.23704 0.24365 0.24462 0.25096 0.25730 0.26392 0.26807 0.27002 0.27684 0.28550 0.28797 0.29883 0.29916 0.30329 0.31069 0.31288 0.31859 0.32797 0.33228 0.33822 0.33964 0.34953 0.35024 0.35597 0.35906 0.35980 0.36667 0.37322 0.37369 0.37717 0.38414 0.39021 0.39170 0.39783 0.39915 0.40642 0.40944 0.41306 0.42304 0.42904 0.43876 0.44176 0.45234 0.45361 0.45955 0.46484 0.47118 0.47456 0.50206 0.50449 0.50990 0.51637 0.53000 0.54964 0.56696 0.57199 0.59221 0.60133 0.60324 0.60770 0.61819 0.62613 0.64270 0.64736 0.65167 0.65875 0.66189 0.68296 0.69662 0.72114 0.73961 0.75470 0.76031 0.78305 0.79519 0.83776 0.84370 0.84791 0.87014 0.87823 0.88944 0.90117 0.91654 0.92236 0.93084 0.93478 0.95196 0.96133 0.97555 1.00115 1.01396 1.02088 1.03397 1.03581 1.04430 1.06577 1.08296 1.09211 1.09971 1.11627 1.12096 1.14112 1.14901 1.16295 1.17202 1.17669 1.18817 1.23458 1.25049 1.28513 1.31572 1.33049 1.33511 1.34470 1.38901 1.45008 1.47176 1.52537 1.67387 1.73973 1.77510 22.27829 22.32681 22.43136 22.48280 22.53429 22.54117 22.55803 22.56003 22.58040 22.58985 22.63595 22.65914 22.66761 22.67354 22.67877 22.68433 22.68791 22.75568 22.78355 41.52859 41.53928 41.56749 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 42 O O O 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 H -0.245857 -0.247700 -0.210025 -0.155523 -0.609742 -0.383319 0.497423 0.250885 -0.720660 -0.414137 -0.408307 -0.422688 -0.236343 -0.229888 -0.243123 0.143337 0.291047 -0.337996 -0.339901 -0.240510 -0.224405 -0.219250 0.248126 0.213684 0.233123 0.199098 0.222140 0.281430 0.208113 0.203770 0.252573 0.229384 0.258483 0.257922 0.223642 0.222366 0.226087 0.242496 0.278055 0.233619 0.236442 0.236128 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 O O O C C C C C C C C C C C C C C C C C C C -0.245857 -0.247700 -0.210025 0.092602 -0.162935 0.037920 0.497423 0.250885 -0.027348 -0.161564 -0.178923 0.093717 -0.012701 -0.007522 -0.017035 0.143337 0.291047 -0.095500 -0.061845 -0.006891 0.012037 0.016877 0.00000 -7.86944367e-01 -1.04485179e+00 -4.98280684e-01 2.43782599e+02 8.39946017e+00 2.37106861e+02 -2.11708506e+01 -2.49077426e-01 1.42560855e+02 -3.0879 -0.7462 0.0005 0.0006 0.0008 7.6187 16.8970 21.5210 29.2633 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1373 21.4385 29.1914 41.9251 48.6384 58.4633 63.6800 79.4873 107.0108 138.4839 152.3701 167.8121 190.2683 197.2589 250.2597 264.0341 289.9033 309.4244 334.3435 348.3582 393.3088 397.6853 405.8144 408.1620 434.0406 477.0785 529.1905 556.6430 578.8363 613.0679 617.8595 626.0197 661.3112 694.8477 701.2664 706.9827 753.0947 760.4774 776.1025 789.0788 806.7898 818.5566 855.0558 857.8432 895.7709 920.3298 934.8769 937.1697 962.0279 977.4375 989.4949 989.8594 990.1917 992.8608 993.8934 1005.9733 1013.8080 1024.2997 1027.9808 1036.5452 1052.1841 1082.4630 1087.5350 1094.8514 1105.3625 1116.6159 1170.8376 1175.0971 1181.2387 1188.5429 1190.4619 1218.1216 1231.4314 1242.4614 1247.4792 1268.7027 1311.7110 1315.6810 1324.4344 1332.5653 1333.9591 1364.5631 1382.9927 1388.7102 1405.9806 1415.4141 1437.6080 1441.3656 1462.5726 1471.7234 1480.1754 1480.9652 1483.8046 1495.2261 1577.6011 1592.7131 1602.4427 1614.5214 1616.9046 1645.3870 2976.1179 2978.9603 2992.5635 2997.2232 3023.3915 3037.7689 3058.7768 3071.0582 3086.0650 3087.7189 3111.9211 3120.4244 3130.6232 3133.0130 3138.5134 3143.4026 3149.4764 3159.9199 3160.8073 3170.8815 4.3607 5.7924 5.0056 3.9329 5.6344 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