Gaussian 09 GINC-KIMIK2027 CBGUSER 000060287 EM64L-G09RevD.01 26-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:11,12,19,17,18,5,6,4,7,15,16,13,9,10,8,14,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:44OO1NCCCCC3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;;s8;s8;s5;s6;;s1s2s8;s9s13;s10s13;s9;s10;s13;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16859.inp" -scrdir="/scratch/" chk=000060287.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000060287 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 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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 R44 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 16 17 17 17 18 18 18 19 19 19 7 14 14 4 5 6 7 20 21 11 22 23 12 24 25 26 27 9 10 14 15 17 16 18 28 29 30 31 32 33 15 16 19 34 35 36 37 38 39 40 41 42 43 44 1.4216 1.3616 1.2212 1.4625 1.4624 1.4623 1.5203 1.0985 1.0948 1.5193 1.095 1.0974 1.5194 1.0933 1.0971 1.0971 1.0927 1.3823 1.3822 1.4847 1.3949 1.4943 1.3948 1.4944 1.0945 1.0955 1.0961 1.0944 1.0955 1.0961 1.3949 1.3948 1.4913 1.0875 1.0875 1.0951 1.0949 1.0955 1.0949 1.095 1.0955 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 7 4 4 5 3 3 3 7 7 20 3 3 3 11 11 22 3 3 3 12 12 24 1 1 1 4 4 26 9 9 10 8 8 15 8 8 16 5 5 5 28 28 29 6 6 6 31 31 32 15 15 16 1 1 2 9 9 13 10 10 13 9 9 9 36 36 37 10 10 10 39 39 40 13 13 13 42 42 43 1 3 3 3 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 5 6 6 7 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 4 26 27 26 27 27 10 14 14 15 17 17 16 18 18 28 29 30 29 30 30 31 32 33 32 33 33 16 19 19 2 8 8 13 34 34 13 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.0616 110.4512 110.4555 110.4627 110.6771 111.9254 111.5346 109.8292 106.3617 106.2776 111.1903 110.5966 111.983 105.6608 109.5764 107.5797 111.1821 111.2646 112.1213 104.3381 109.8918 107.709 108.7525 111.6644 104.0988 112.3608 112.4395 107.2494 121.83 119.0848 119.0853 119.0845 122.1416 118.7739 119.0852 122.137 118.7778 112.5533 111.8894 109.4456 109.1359 106.3344 107.1955 112.4806 111.7981 109.5824 108.9884 106.4458 107.2774 119.9913 119.9994 120.0093 125.9675 110.7688 123.2637 120.0011 120.2877 119.7111 120.008 120.2933 119.6986 110.5673 110.4904 111.8931 109.3142 107.153 107.296 110.5098 110.5336 111.8796 109.3372 107.2693 107.1859 111.1631 111.1609 110.063 106.965 108.6919 108.6949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 10 10 14 14 9 9 14 14 9 9 10 10 8 8 17 17 8 8 8 15 15 15 8 8 18 18 8 8 8 16 16 16 16 16 19 19 15 15 19 19 15 15 15 16 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 4 26 27 2 8 7 20 21 7 20 21 11 22 23 11 22 23 12 24 25 12 24 25 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 17 15 17 16 18 16 18 1 2 1 2 13 34 13 34 36 37 38 36 37 38 13 35 13 35 39 40 41 39 40 41 9 34 9 34 10 35 10 35 42 43 44 42 43 44 -89.9911 34.5615 149.9496 -0.0098 -179.9471 -178.2293 58.8994 -60.0249 59.2692 -63.602 177.4737 57.4964 174.5601 -65.4624 179.9937 -62.9427 57.0348 -177.5031 -61.667 59.0327 60.0021 175.8383 -63.462 179.2578 55.1172 -66.0003 -56.6619 179.1976 58.0801 57.9457 -66.1948 172.6877 -75.941 47.3846 166.052 164.024 -72.6504 46.017 48.3901 171.7158 -69.6168 -74.7539 48.2537 167.0552 165.2123 -71.78 47.0215 49.975 172.9826 -68.2158 0.0007 -179.9982 179.9965 -0.0024 -0.0041 179.9823 -179.9999 -0.0135 -90.0591 90.0016 89.9368 -90.0025 -0.0008 179.8918 179.9982 -0.1092 -58.9223 62.232 -178.2808 121.0788 -117.7669 1.7203 0.0076 -179.892 -179.9793 0.121 -61.5639 59.6098 178.9783 118.4226 -120.4037 -1.0352 0.0043 -179.8889 179.9898 0.0966 -0.0078 179.8925 -179.9932 -0.093 30.5431 149.5797 -89.9375 -149.4714 -30.4348 90.048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 264 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11649 LenP2D= 36427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.49D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00136 0.00381 0.00467 0.00522 0.00559 0.00649 0.00797 0.00871 0.00953 0.01411 0.01631 0.01672 0.01763 0.01992 0.02064 0.02156 0.02158 0.02163 0.02216 0.02312 0.02391 0.04373 0.04593 0.04749 0.05240 0.05407 0.05460 0.05567 0.05570 0.05641 0.05670 0.05747 0.05796 0.05810 0.07143 0.07180 0.07216 0.07264 0.07289 0.07305 0.08903 0.09570 0.09686 0.11507 0.12687 0.12953 0.13190 0.13801 0.15592 0.15917 0.15950 0.15960 0.15992 0.15999 0.16001 0.16001 0.16005 0.16008 0.16011 0.16021 0.16025 0.16051 0.16085 0.16176 0.16456 0.18703 0.21218 0.21864 0.22675 0.23150 0.23458 0.23597 0.24218 0.24882 0.24984 0.25002 0.25144 0.25604 0.28078 0.28827 0.29647 0.30668 0.31164 0.32380 0.32958 0.33113 0.33729 0.33895 0.33988 0.33998 0.34046 0.34119 0.34139 0.34150 0.34179 0.34189 0.34199 0.34204 0.34208 0.34231 0.34254 0.34288 0.34314 0.34347 0.34372 0.34428 0.34546 0.34742 0.35054 0.35106 0.35134 0.35529 0.36638 0.37610 0.37755 0.39173 0.40532 0.43195 0.44974 0.46490 0.48102 0.50232 0.50878 0.51627 0.93881 RFO step: Lambda=-4.22551190D-08. 1 2 3 0.00149390 0.00000131 0.00000000 0.00000083 0.00000012 0.00000012 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 R44 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 A74 A75 A76 A77 A78 A79 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 2.82923 2.64819 2.37989 2.80145 2.80710 2.80742 2.91543 2.09512 2.09381 2.91225 2.08784 2.11772 2.91298 2.09057 2.11748 2.08304 2.08059 2.70503 2.70798 2.82840 2.67402 2.87397 2.67176 2.87175 2.08818 2.08756 2.09006 2.08741 2.08640 2.09009 2.67316 2.67363 2.86856 2.07348 2.07309 2.08789 2.08528 2.08541 2.08850 2.08532 2.08491 2.08648 2.08667 2.09311 2.02435 1.98407 1.99632 1.99795 1.91261 1.93863 1.93759 1.90654 1.89922 1.86827 1.97194 1.88253 1.93766 1.89751 1.90825 1.86212 1.97773 1.87298 1.94916 1.89008 1.90938 1.85945 1.94268 1.90743 1.81862 1.92233 1.94327 1.92710 2.10046 2.12148 2.06082 2.06896 2.15211 2.06193 2.07173 2.13888 2.07241 1.95614 1.92385 1.92117 1.88782 1.87994 1.89320 1.95767 1.92096 1.92355 1.88591 1.87551 1.89859 2.06026 2.11136 2.11136 2.12603 1.96424 2.19241 2.13369 2.07021 2.07929 2.13097 2.07110 2.08111 1.95514 1.93948 1.92470 1.85897 1.88698 1.89608 1.95508 1.93916 1.92755 1.85085 1.88848 1.90004 1.94681 1.94614 1.93579 1.88806 1.87236 1.87126 -1.44260 0.68452 2.74432 -0.03542 3.13839 -1.95418 2.22083 0.14418 1.98923 -0.11894 -2.19559 1.13675 -3.04865 -1.01432 -2.80742 -0.70964 1.32469 -2.71245 -0.62684 1.40489 1.23741 -2.96016 -0.92843 -3.13035 1.03438 -1.10944 -1.00283 -3.12128 1.01807 1.03124 -1.08722 3.05214 -1.05639 1.04726 3.13495 3.13760 -1.04194 1.04576 1.11089 -3.06865 -0.98096 -1.13170 0.96856 3.06261 3.07569 -1.10724 0.98681 1.05566 -3.12727 -1.03322 -0.00480 3.11583 -3.11446 0.00617 0.02262 -3.13837 3.13338 -0.02761 -0.76638 2.40889 2.40645 -0.70147 -0.01107 3.13071 -3.13279 0.00899 -0.82636 1.25069 -2.92886 2.29434 -1.91179 0.19184 -0.02576 3.11911 3.13448 -0.00384 -0.89303 1.17351 -2.99936 2.22916 -1.98749 0.12283 0.00843 -3.13334 3.12819 -0.01359 0.01048 -3.13441 -3.10927 0.02902 0.50764 2.62068 -1.57835 -2.65643 -0.54339 1.54077 -0.00001 -0.00004 0.00005 0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00026 0.00020 -0.00014 -0.00009 -0.00007 -0.00007 -0.00002 0.00000 -0.00009 -0.00004 -0.00002 -0.00070 -0.00061 -0.00067 -0.00064 -0.00055 -0.00062 -0.00058 -0.00049 -0.00055 -0.00002 0.00003 -0.00002 0.00004 -0.00001 0.00006 -0.00001 0.00005 0.00010 0.00005 0.00011 0.00005 0.00002 0.00003 -0.00003 -0.00003 0.00066 0.00065 0.00060 0.00072 0.00071 0.00066 0.00005 0.00000 -0.00002 -0.00006 0.00032 0.00026 0.00026 0.00039 0.00032 0.00033 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00004 0.00001 -0.00127 -0.00122 -0.00128 -0.00127 -0.00123 -0.00128 0.00016 -0.00008 -0.00004 0.00037 0.00014 0.00006 -0.00027 0.00003 0.00001 0.00007 -0.00002 0.00001 0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00016 0.00004 0.00002 0.00005 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00006 -0.00023 -0.00042 0.00012 -0.00008 -0.00010 -0.00014 0.00010 0.00021 0.00002 -0.00011 -0.00008 0.00006 0.00009 -0.00003 0.00008 0.00008 -0.00020 0.00009 -0.00003 0.00002 0.00003 -0.00016 -0.00015 0.00008 0.00015 0.00012 -0.00004 0.00005 0.00003 -0.00007 -0.00004 0.00010 -0.00006 -0.00004 0.00012 -0.00008 -0.00010 0.00002 -0.00006 0.00011 -0.00006 0.00010 0.00012 -0.00008 -0.00011 0.00006 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00005 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00007 0.00000 0.00005 -0.00002 0.00007 0.00000 -0.00006 -0.00005 0.00004 0.00000 -0.00003 -0.00005 0.00003 0.00001 0.00005 -0.00001 -0.00010 -0.00012 -0.00020 0.00043 0.00027 0.00032 0.00031 0.00044 0.00082 0.00081 0.00094 -0.00014 -0.00014 -0.00006 -0.00089 -0.00090 -0.00082 -0.00245 -0.00258 -0.00261 -0.00178 -0.00191 -0.00194 0.00035 0.00055 0.00041 0.00024 0.00044 0.00030 0.00044 0.00064 0.00050 -0.00016 -0.00008 0.00002 -0.00005 0.00003 0.00013 -0.00018 -0.00010 0.00000 -0.00092 -0.00081 -0.00090 -0.00070 -0.00059 -0.00068 -0.00073 -0.00063 -0.00072 -0.00015 -0.00012 -0.00020 -0.00016 0.00011 0.00020 0.00016 0.00025 0.00045 0.00028 0.00041 0.00024 0.00006 0.00002 0.00002 -0.00002 0.00086 0.00089 0.00084 0.00090 0.00093 0.00087 0.00003 0.00002 -0.00007 -0.00008 0.00040 0.00038 0.00034 0.00049 0.00047 0.00043 0.00007 0.00012 0.00007 0.00011 -0.00012 -0.00010 -0.00012 -0.00010 -0.00158 -0.00162 -0.00165 -0.00158 -0.00162 -0.00165 2.82938 2.64811 2.37986 2.80182 2.80724 2.80748 2.91516 2.09515 2.09382 2.91232 2.08782 2.11773 2.91300 2.09058 2.11752 2.08304 2.08059 2.70503 2.70798 2.82856 2.67406 2.87399 2.67181 2.87176 2.08818 2.08754 2.09006 2.08740 2.08641 2.09007 2.67316 2.67362 2.86861 2.07349 2.07310 2.08787 2.08529 2.08542 2.08850 2.08534 2.08492 2.08647 2.08669 2.09311 2.02429 1.98384 1.99590 1.99807 1.91254 1.93853 1.93745 1.90664 1.89943 1.86829 1.97183 1.88245 1.93772 1.89760 1.90822 1.86220 1.97781 1.87279 1.94925 1.89005 1.90941 1.85948 1.94251 1.90727 1.81870 1.92249 1.94338 1.92706 2.10051 2.12151 2.06075 2.06893 2.15221 2.06187 2.07169 2.13900 2.07234 1.95604 1.92387 1.92111 1.88793 1.87988 1.89330 1.95780 1.92088 1.92344 1.88598 1.87549 1.89861 2.06025 2.11138 2.11135 2.12608 1.96420 2.19241 2.13370 2.07019 2.07929 2.13099 2.07109 2.08111 1.95516 1.93951 1.92463 1.85897 1.88702 1.89606 1.95515 1.93916 1.92749 1.85080 1.88853 1.90004 1.94678 1.94609 1.93583 1.88807 1.87241 1.87125 -1.44271 0.68440 2.74412 -0.03499 3.13866 -1.95387 2.22114 0.14462 1.99005 -0.11813 -2.19465 1.13662 -3.04879 -1.01438 -2.80831 -0.71054 1.32387 -2.71490 -0.62942 1.40228 1.23563 -2.96207 -0.93037 -3.13000 1.03494 -1.10903 -1.00259 -3.12084 1.01838 1.03168 -1.08658 3.05265 -1.05655 1.04718 3.13497 3.13755 -1.04190 1.04589 1.11070 -3.06875 -0.98096 -1.13262 0.96775 3.06171 3.07499 -1.10783 0.98613 1.05492 -3.12789 -1.03393 -0.00495 3.11571 -3.11465 0.00600 0.02273 -3.13816 3.13353 -0.02736 -0.76592 2.40918 2.40685 -0.70123 -0.01101 3.13072 -3.13276 0.00897 -0.82550 1.25159 -2.92802 2.29524 -1.91086 0.19271 -0.02573 3.11912 3.13441 -0.00391 -0.89263 1.17389 -2.99903 2.22965 -1.98702 0.12326 0.00851 -3.13323 3.12826 -0.01347 0.01036 -3.13451 -3.10939 0.02892 0.50606 2.61906 -1.57999 -2.65801 -0.54501 1.53912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.009372 0.001494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.558473e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 16 17 17 17 18 18 18 19 19 19 7 14 14 4 5 6 7 20 21 11 22 23 12 24 25 26 27 9 10 14 15 17 16 18 28 29 30 31 32 33 15 16 19 34 35 36 37 38 39 40 41 42 43 44 1.4972 1.4014 1.2594 1.4825 1.4855 1.4856 1.5428 1.1087 1.108 1.5411 1.1048 1.1207 1.5415 1.1063 1.1205 1.1023 1.101 1.4314 1.433 1.4967 1.415 1.5208 1.4138 1.5197 1.105 1.1047 1.106 1.1046 1.1041 1.106 1.4146 1.4148 1.518 1.0972 1.097 1.1049 1.1035 1.1035 1.1052 1.1035 1.1033 1.1041 1.1042 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 7 4 4 5 3 3 3 7 7 20 3 3 3 11 11 22 3 3 3 12 12 24 1 1 1 4 4 26 9 9 10 8 8 15 8 8 16 5 5 5 28 28 29 6 6 6 31 31 32 15 15 16 1 1 2 9 9 13 10 10 13 9 9 9 36 36 37 10 10 10 39 39 40 13 13 13 42 42 43 1 3 3 3 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 5 6 6 7 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 4 26 27 26 27 27 10 14 14 15 17 17 16 18 18 28 29 30 29 30 30 31 32 33 32 33 33 16 19 19 2 8 8 13 34 34 13 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 115.9864 113.6786 114.3808 114.4739 109.5847 111.0756 111.0155 109.2367 108.8171 107.044 112.9838 107.8613 111.02 108.7191 109.3349 106.6918 113.3155 107.3141 111.6788 108.2936 109.3995 106.5385 111.3073 109.2874 104.1994 110.1415 111.3409 110.4145 120.3474 121.5518 118.0765 118.5429 123.3067 118.1399 118.7016 122.5489 118.7404 112.0785 110.2285 110.0752 108.1642 107.7124 108.4722 112.1665 110.0628 110.2113 108.0548 107.4588 108.7814 118.044 120.9718 120.9721 121.8126 112.5428 125.6159 122.2513 118.6141 119.1347 122.0957 118.6655 119.2386 112.0213 111.1241 110.2772 106.5109 108.1158 108.6375 112.0178 111.1059 110.4405 106.046 108.2022 108.8643 111.5439 111.5058 110.9128 108.1777 107.2786 107.2153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 10 10 14 14 9 9 14 14 9 9 10 10 8 8 17 17 8 8 8 15 15 15 8 8 18 18 8 8 8 16 16 16 16 16 19 19 15 15 19 19 15 15 15 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 4 26 27 2 8 7 20 21 7 20 21 11 22 23 11 22 23 12 24 25 12 24 25 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 17 15 17 16 18 16 18 1 2 1 2 13 34 13 34 36 37 38 36 37 38 13 35 13 35 39 40 41 39 40 41 9 34 9 34 10 35 10 35 42 43 44 42 43 -82.6552 39.2202 157.2379 -2.0294 179.8164 -111.9663 127.2442 8.261 113.9747 -6.8148 -125.7979 65.1312 -174.6746 -58.1164 -160.8535 -40.6594 75.8989 -155.4121 -35.9152 80.4944 70.8986 -169.6045 -53.1949 -179.3557 59.2658 -63.5663 -57.458 -178.8364 58.3314 59.0856 -62.2928 174.875 -60.5266 60.0035 179.6195 179.7713 -59.6985 59.9174 63.6491 -175.8207 -56.2048 -64.8417 55.4945 175.4747 176.2239 -63.4399 56.5403 60.4847 -179.1791 -59.1989 -0.2747 178.5239 -178.4452 0.3534 1.2962 -179.8151 179.5292 -1.5821 -43.9101 138.0194 137.8794 -40.1912 -0.6341 179.3764 -179.4955 0.515 -47.3472 71.6594 -167.8114 131.4559 -109.5374 10.9918 -1.476 178.7117 179.5924 -0.2199 -51.1668 67.237 -171.8508 127.7215 -113.8748 7.0375 0.4832 -179.5273 179.232 -0.7785 0.6005 -179.5883 -178.1483 1.6629 29.0859 150.1539 -90.4327 -152.202 -31.134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 238.17669999999987 AuxInfo=1/0/N:11,12,19,17,18,5,6,4,7,15,16,13,9,10,8,14,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:44OO1NCCCCC3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;;s8;s8;s5;s6;;s1s2s8;s9s13;s10s13;s9;s10;s13;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301922 0.000000 3.685981 4.355987 0.000000 2.392020 3.334249 1.462515 0.000000 4.794131 5.310403 1.462357 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13.137998 2.504025 3.753434 5.955242 5.602751 4.787301 6.592027 6.607714 5.921734 0.000000 7.095747 7.082854 10.766186 9.345259 11.382231 11.705670 8.557961 4.891802 4.622320 4.119583 10.933215 12.994590 2.180025 6.358718 3.422650 2.724092 5.922056 5.097652 1.104218 9.304780 9.034518 12.455691 11.379078 11.256855 12.057704 8.780004 8.991008 9.882449 11.164905 11.600158 13.599266 12.827683 13.670742 3.742867 2.518383 6.708499 6.433256 5.923306 5.819875 5.822934 4.783484 1.788590 0.000000 7.149436 6.999237 10.566332 9.107907 11.090512 11.462733 8.599721 4.868803 4.365339 4.346722 10.752137 12.857764 2.175178 6.332125 3.088216 3.073103 5.506299 5.491794 1.107627 8.982042 8.659568 12.188507 10.914079 11.066360 11.653229 8.907484 9.156774 9.688566 11.154440 11.349251 13.415873 12.842252 13.508012 3.194031 3.174541 6.142259 6.265109 5.324066 6.373476 5.946966 5.379288 1.781119 1.780476 0.000000 0.8803587 0.1456931 0.1307330 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= 229 230 230 231 231 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11511 LenP2D= 35825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.61D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 231 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -828.305078155872 -828.370634264760 -0.065556108889 -828.596901991250 -0.226267726489 -827.645711685142 0.951190306108 -828.677441317432 -1.031729632290 -828.765833812243 -0.088392494811 -828.768253419661 -0.002419607418 -828.768436267588 -0.000182847927 -828.768465752097 -0.000029484509 -828.768419676803 0.000046075293 -828.768418260118 0.000001416685 -828.768420294252 -0.000002034134 -828.768420273151 0.000000021100 -828.768420348129 -0.000000074977 -828.768420353370 -0.000000005241 -828.768420353395 -0.000000000025 -828.768420353444 -0.000000000049 -828.768420353 17 8.260820686038e+02 -4.846309406282e+03 1.733293025003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70178556e-01 -1.00945784e-01 9.53555169e-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 43 44 8 8 7 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 1 1 1 1 1 -0.018112366 0.001706627 0.016050431 0.025300865 0.000526398 -0.044159616 -0.003248028 0.001997535 -0.001785406 -0.004664766 0.005530276 -0.010475244 0.003710192 -0.006471614 -0.018433692 0.012703996 0.013670483 -0.009248666 0.025446961 0.014325291 0.006822637 0.020292792 0.004802194 -0.000120259 -0.005623565 -0.026121906 0.004768014 -0.016677219 0.021599413 -0.001488635 0.000474419 -0.013306769 -0.002061952 0.011724785 0.003170104 0.006685194 -0.011927812 -0.002060004 0.005591873 -0.035788489 -0.006756765 0.018731746 -0.002070917 -0.001459880 0.000186714 -0.002663001 0.000312325 -0.000094824 0.004593132 -0.005676566 -0.000550481 0.001516819 0.006583585 -0.001996344 -0.006607768 -0.000865250 0.005609595 -0.002806917 -0.003626448 0.014424220 0.002242861 -0.003181440 -0.005846842 0.004937272 0.006109185 0.001582976 0.000479873 -0.005215474 0.014463795 -0.008835007 0.002658026 -0.001123311 -0.002379471 -0.004742386 0.014376052 0.001442483 -0.002872171 -0.007145917 0.001873754 0.002458980 0.005416884 -0.006197739 -0.002381298 -0.000005985 -0.001377272 0.004366005 -0.003641583 0.004155205 -0.005617871 -0.000769105 0.004900027 -0.004266580 -0.000090001 -0.001318054 -0.000487614 -0.005789064 0.002420865 0.005397042 0.003795276 -0.000847381 -0.005456564 0.001641083 -0.003207543 0.004726039 0.000270116 0.006242420 -0.001031453 -0.005045353 0.008213583 0.000078142 0.002531182 -0.002955453 -0.003475871 0.001498168 0.007339367 0.004018870 0.001711093 0.005549397 0.002417904 -0.005449563 -0.004245201 0.002069099 0.000729354 -0.002099165 -0.005824670 0.002013436 -0.004537857 0.004674586 0.000628813 -0.007370076 -0.002299519 -0.004206810 0.044159616 0.009226168 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.797081529629 -828.797096840170 -0.000015310541 -828.797096032274 0.000000807896 -828.797096935102 -0.000000902828 -828.797096949318 -0.000000014215 -828.797096952240 -0.000000002922 -828.797096952552 -0.000000000312 -828.797096952549 0.000000000003 -828.797096953 8 8.245294185002e+02 -4.790852743399e+03 1.706801037597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 -18.796839 -18.752556 -13.985011 -10.021894 -9.942257 -9.920794 -9.919852 -9.919614 -9.919493 -9.916935 -9.915427 -9.913956 -9.897180 -9.896787 -9.893403 -9.886100 -9.881509 -9.881287 -9.872574 -0.997621 -0.919170 -0.832386 -0.785252 -0.717065 -0.707606 -0.691488 -0.681403 -0.648084 -0.630408 -0.625403 -0.609050 -0.578164 -0.556602 -0.531836 -0.517758 -0.504409 -0.492368 -0.462259 -0.437822 -0.431387 -0.425986 -0.401410 -0.399710 -0.398043 -0.384480 -0.382269 -0.375635 -0.374107 -0.363991 -0.362439 -0.357405 -0.356025 -0.350108 -0.349039 -0.343977 -0.334492 -0.332955 -0.319948 -0.316880 -0.310104 -0.305127 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 43 H 1S 2S 44 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 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 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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|43 H 1S|2S|44 H 1S|2S 1.13241 0.85926 0.94942 0.91072 1.01605 1.22954 1.16560 0.22361 0.44826 0.32633 1.13252 0.85916 0.97138 0.87391 1.25476 1.03957 1.08453 0.39510 0.38441 0.25726 1.15934 0.83100 0.82316 0.74365 0.88748 1.23168 0.90336 0.04927 0.43803 0.02985 1.17433 0.81421 0.73525 0.62828 0.79713 0.88561 0.95459 0.03198 0.13097 0.23113 1.17436 0.81425 0.73450 0.61501 0.91764 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0.000004098 -0.000000829 -0.000001699 0.000003481 -0.000003221 -0.000006504 -0.000002456 -0.000004734 0.000001934 -0.000005775 0.000004340 -0.000002132 0.000001543 -0.000001847 0.000001338 0.000007807 0.000001441 -0.000001413 0.000001359 0.000008138 -0.000002496 -0.000002764 -0.000001911 0.000004773 -0.000006903 -0.000001934 0.000001726 -0.000002402 -0.000002429 -0.000004132 -0.000001285 0.000006833 0.000005299 -0.000012446 -0.000000113 0.000000875 0.000002712 0.000004434 -0.000003563 0.000001709 -0.000007426 238.17669999999987 AuxInfo=1/0/N:11,12,19,17,18,5,6,4,7,15,16,13,9,10,8,14,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:44OO1NCCCCC3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;;s8;s8;s5;s6;;s1s2s8;s9s13;s10s13;s9;s10;s13;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000060287 EM64L-G09RevD.01 26-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:11,12,19,17,18,5,6,4,7,15,16,13,9,10,8,14,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:44OO1NCCCCC3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;;s8;s8;s5;s6;;s1s2s8;s9s13;s10s13;s9;s10;s13;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18124.inp" -scrdir="/scratch/" chk=000060287-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000060287 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 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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| 0.000147 0.000039 0.156544 0.026100 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.215406e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1430.7251973394 240 556 240 72 72 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 44 44 44 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 0 0 238.17669999999987 AuxInfo=1/0/N:11,12,19,17,18,5,6,4,7,15,16,13,9,10,8,14,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:44OO1NCCCCC3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;;s8;s8;s5;s6;;s1s2s8;s9s13;s10s13;s9;s10;s13;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326056 0.000000 3.803679 4.339113 0.000000 2.510034 3.275959 1.482463 0.000000 4.733970 4.542852 1.485454 2.484562 0.000000 4.751010 5.684909 1.485622 2.494605 2.498425 0.000000 1.497162 2.735484 2.472072 1.542778 3.490390 3.516980 0.000000 2.410856 2.453905 5.900040 4.510615 6.505536 6.944528 3.790233 0.000000 2.938267 3.642563 6.362628 4.892214 7.122210 7.172147 4.388675 1.431439 0.000000 3.610672 3.017559 7.019272 5.715726 7.476534 8.175405 4.876723 1.433004 2.485010 0.000000 4.667884 3.860419 2.523748 3.071192 1.541096 3.843182 3.537842 6.149344 7.039456 6.870902 0.000000 5.926901 6.804348 2.529037 3.825566 3.151095 1.541482 4.551740 8.217513 8.540645 9.376709 4.360287 0.000000 5.082023 5.165776 8.665325 7.222926 9.292935 9.585322 6.551743 2.854549 2.477833 2.475146 8.952954 10.914842 0.000000 1.401363 1.259386 4.513208 3.213747 5.077517 5.670788 2.458431 1.496726 2.555658 2.512489 4.692671 6.878878 4.350629 0.000000 4.303110 4.832009 7.774833 6.301455 8.514414 8.553461 5.777563 2.446834 1.415031 2.831591 8.389952 9.930256 1.414578 3.833822 0.000000 4.772854 4.395281 8.308345 6.945899 8.808822 9.390436 6.144460 2.449169 2.835359 1.413836 8.255518 10.639027 1.414824 3.806497 2.425830 0.000000 2.850843 4.146873 5.714389 4.261749 6.626097 6.261667 4.078679 2.598620 1.520839 3.902687 6.873370 7.685075 3.843698 3.049767 2.518963 4.354721 0.000000 4.140029 2.900201 7.123828 6.017342 7.382009 8.429984 5.083195 2.589623 3.895549 1.519663 6.492189 9.484531 3.846377 2.955529 4.350435 2.524785 5.188006 0.000000 6.568549 6.653964 10.155121 8.701229 10.786201 11.032836 8.049159 4.372394 3.866342 3.864061 10.451838 12.379051 1.517977 5.868259 2.552519 2.552735 5.066430 5.073189 0.000000 2.735543 3.969186 2.146847 1.108687 3.280777 2.518607 2.176339 4.664253 4.712459 6.004436 4.109738 3.998200 7.158822 3.613765 6.073685 7.100229 3.769915 6.552704 8.576179 0.000000 2.741605 2.749001 2.145569 1.107998 2.503597 3.279246 2.170380 4.212277 4.678571 5.338415 2.837055 4.616811 6.898640 2.944271 6.053541 6.568902 4.207384 5.601548 8.368620 1.782403 0.000000 5.695393 5.587993 2.105703 3.412774 1.104837 2.594104 4.351168 7.570086 8.178903 8.532787 2.165296 2.697594 10.371578 6.125502 9.579144 9.878103 7.627341 8.382566 11.868800 4.100230 3.578919 0.000000 5.058494 4.719648 2.157927 2.757075 1.120652 2.915097 4.036233 6.584026 7.088804 7.586660 2.185048 3.792453 9.256957 5.261386 8.437643 8.855569 6.528488 7.598170 10.710902 3.345589 2.439404 1.785432 0.000000 4.398765 5.762687 2.099807 2.553077 3.414440 1.106282 3.335383 6.652625 6.725752 7.948271 4.616858 2.161152 9.165731 5.506214 8.066337 9.084930 5.709056 8.351064 10.574340 2.221778 3.516676 3.653568 3.803124 0.000000 5.339977 6.133446 2.166220 2.958162 2.747769 1.120522 4.262466 7.348447 7.462022 8.618696 4.252026 2.186131 9.898421 6.145689 8.808697 9.786636 6.447918 8.953679 11.311540 2.776670 3.480151 2.810338 2.733465 1.784702 0.000000 2.132317 2.439050 2.719782 2.183207 3.365415 3.998490 1.102296 4.040575 4.932267 4.870249 2.960377 4.814592 6.859937 2.601073 6.281756 6.231287 4.896445 4.739036 8.371190 3.092916 2.521664 4.190788 4.052783 4.050733 4.791791 0.000000 2.064553 3.744164 2.771754 2.197422 4.032172 3.448254 1.101001 4.453283 4.897838 5.541177 4.248586 4.284401 7.055658 3.297890 6.231973 6.731221 4.459214 5.796783 8.510778 2.520020 3.096433 4.707238 4.698253 3.024795 4.345674 1.809395 0.000000 3.944675 2.808037 2.823899 2.796551 2.208220 4.274808 3.088062 5.153333 6.106231 5.820821 1.105019 5.061353 7.920309 3.737580 7.419785 7.196400 6.085370 5.456225 9.409232 3.852865 2.306573 3.102787 2.573454 4.868120 4.669217 2.481196 3.996852 0.000000 4.792186 4.168245 2.791534 3.470451 2.184629 4.050774 3.548141 6.423616 7.392222 7.074781 1.104691 4.283542 9.253927 4.941128 8.744928 8.485247 7.288499 6.577814 10.763298 4.539004 3.511941 2.502496 3.105138 4.751544 4.688946 2.783452 4.062478 1.789553 0.000000 5.660348 4.550198 3.470485 4.062449 2.183660 4.653512 4.614226 6.922357 7.849326 7.537490 1.106013 5.047117 9.654754 5.521323 9.158189 8.903697 7.738477 7.049594 11.127879 5.050679 3.665223 2.502280 2.495502 5.531766 4.898915 4.002429 5.353519 1.785496 1.793837 0.000000 6.551142 7.090872 2.864361 4.308079 2.931316 2.209347 5.130129 8.747345 9.170159 9.842537 4.098359 1.104610 11.507140 7.347093 10.575943 11.149608 8.386843 9.831649 12.991177 4.639236 4.906997 2.135770 3.539702 3.099903 2.555219 5.216268 5.030560 4.970490 4.058877 4.571594 0.000000 5.746293 6.700838 2.761354 3.981454 3.514121 2.182390 4.326939 8.103554 8.518817 9.190424 4.416671 1.104074 10.816891 6.752181 9.903463 10.469218 7.777229 9.213417 12.288857 4.280711 4.870567 3.131698 4.372178 2.519154 3.104789 4.477783 3.891783 5.091720 4.073803 5.190449 1.787484 0.000000 6.672543 7.742998 3.474189 4.628285 4.149710 2.185750 5.383954 8.980503 9.168575 10.201316 5.437303 1.106026 11.588210 7.712746 10.526232 11.413661 8.183246 10.407747 13.018647 4.576891 5.453496 3.666077 4.643521 2.476918 2.518233 5.770527 5.002091 6.117169 5.389201 6.092672 1.782286 1.796825 0.000000 4.996457 5.757893 8.310769 6.835674 9.120677 8.939076 6.435951 3.437903 2.166420 3.928776 9.145321 10.346976 2.171709 4.717182 1.097239 3.421125 2.684518 5.447536 2.751481 6.442502 6.638472 10.166812 8.984045 8.373293 9.118486 7.062637 6.806993 8.217030 9.539306 9.929657 11.042804 10.377227 10.850124 0.000000 5.703907 5.095980 9.184868 7.870793 9.607241 10.328516 7.013056 3.439977 3.932352 2.165745 8.924967 11.533524 2.172891 4.676393 3.421597 1.097033 5.451627 2.696290 2.753649 8.101050 7.462941 10.665317 9.677393 10.061801 10.751545 6.979237 7.603311 7.855637 9.110208 9.509452 12.006143 11.321396 12.345315 4.329266 0.000000 2.738884 3.763450 4.969194 3.527520 5.766822 5.535866 3.697532 2.867826 2.189465 4.235845 6.100844 7.020507 4.559648 2.890223 3.327335 4.893531 1.104864 5.350931 5.836388 3.024617 3.331946 6.776769 5.557801 5.113483 5.609250 4.517128 4.241473 5.347733 6.634456 6.913188 7.640248 7.227608 7.546899 3.562588 5.973626 0.000000 2.525306 4.371704 5.396924 4.026479 6.497830 5.826026 3.656992 3.005054 2.177213 4.330877 6.818551 7.157041 4.450126 3.195392 3.187840 4.879433 1.103483 5.509311 5.675322 3.475361 4.258653 7.429009 6.553925 5.137900 6.143422 4.573952 3.781317 6.132291 7.099523 7.777197 7.955101 7.155586 7.603102 3.340706 5.956373 1.769572 0.000000 3.941740 5.180393 6.588080 5.169544 7.502617 6.988336 5.120062 3.486558 2.166578 4.643859 7.848917 8.435113 3.999821 4.117815 2.588601 4.815568 1.103549 6.035392 4.965773 4.534952 5.100634 8.483146 7.311111 6.380761 7.061246 5.977408 5.435680 7.078661 8.314991 8.684583 9.161836 8.596232 8.836755 2.289260 5.888162 1.787955 1.792716 0.000000 3.785853 2.772539 6.661928 5.674582 6.986846 7.969240 4.552062 2.876394 4.243243 2.188630 6.057059 8.901162 4.547628 2.842047 4.889024 3.312524 5.379543 1.105188 5.827514 6.292179 5.420033 7.925019 7.359075 7.884232 8.607334 4.088676 5.158292 5.105947 5.974198 6.688538 9.264046 8.525305 9.836629 5.969753 3.539962 5.539517 5.488633 6.326302 0.000000 4.341869 2.545209 6.849420 5.816790 6.898748 8.221967 5.098195 2.963448 4.292339 2.175964 5.923344 9.283818 4.468649 3.019903 4.867061 3.220765 5.460549 1.103505 5.701941 6.439862 5.236150 7.900217 7.029894 8.277666 8.667466 4.662338 5.957384 4.860539 6.119853 6.349179 9.520969 9.093404 10.248184 5.942888 3.402395 5.407233 5.885286 6.322446 1.764475 0.000000 5.179696 3.986740 8.206385 7.116959 8.436676 9.518732 6.143263 3.487253 4.649837 2.167416 7.478596 10.545481 4.010431 4.037847 4.822835 2.596706 6.048517 1.103288 4.981956 7.644885 6.699900 9.421067 8.658088 9.429873 10.054959 5.766110 6.804611 6.454228 7.520893 7.978988 10.884754 10.237169 11.474385 5.896500 2.298991 6.304988 6.388416 6.810828 1.788982 1.795066 0.000000 6.874879 7.286541 10.467841 9.001436 11.212218 11.223268 8.370987 4.891182 4.113163 4.627019 11.004678 12.576351 2.180423 6.370858 2.716355 3.429425 5.076448 5.936301 1.104116 8.752125 8.760733 12.279281 11.135995 10.672117 11.486273 8.809585 8.728675 9.999072 11.310707 11.739501 13.257496 12.496542 13.137998 2.504025 3.753434 5.955241 5.602751 4.787301 6.592026 6.607714 5.921734 0.000000 7.095746 7.082854 10.766186 9.345258 11.382231 11.705669 8.557960 4.891802 4.622319 4.119583 10.933214 12.994590 2.180024 6.358718 3.422650 2.724091 5.922055 5.097652 1.104218 9.304780 9.034518 12.455691 11.379078 11.256855 12.057703 8.780004 8.991007 9.882448 11.164905 11.600158 13.599266 12.827682 13.670741 3.742866 2.518383 6.708498 6.433255 5.923305 5.819875 5.822934 4.783484 1.788590 0.000000 7.149436 6.999238 10.566332 9.107908 11.090512 11.462733 8.599721 4.868804 4.365339 4.346723 10.752138 12.857764 2.175179 6.332125 3.088216 3.073102 5.506300 5.491794 1.107627 8.982042 8.659569 12.188508 10.914079 11.066361 11.653229 8.907484 9.156774 9.688566 11.154441 11.349251 13.415874 12.842253 13.508012 3.194031 3.174541 6.142259 6.265110 5.324066 6.373476 5.946966 5.379288 1.781119 1.780476 0.000000 C16H25NO2 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 0 0 238.17669999999987 AuxInfo=1/0/N:11,12,19,17,18,5,6,4,7,15,16,13,9,10,8,14,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:44OO1NCCCCC3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;;s8;s8;s5;s6;;s1s2s8;s9s13;s10s13;s9;s10;s13;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8803587 0.1456931 0.1307330 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= 13530 NPrTT= 67635 LenC2= 11511 LenP2D= 35825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.61D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 231 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -828.360973948541 -828.507804011896 -0.146830063356 -828.571767418868 -0.063963406972 -827.866984355766 0.704783063102 -828.737289871320 -0.870305515554 -828.791980386605 -0.054690515285 -828.796831093397 -0.004850706792 -828.797042437437 -0.000211344040 -828.797098364232 -0.000055926795 -828.797102141625 -0.000003777393 -828.797026427603 0.000075714022 -828.797026439638 -0.000000012035 -828.797026703023 -0.000000263385 -828.797026842029 -0.000000139006 -828.797026873033 -0.000000031004 -828.797026873871 -0.000000000838 -828.797026874086 -0.000000000216 -828.797026874024 0.000000000063 -828.797026874 18 8.245298581492e+02 -4.790853627147e+03 1.706801544784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391022. IVT= 194722 IEndB= 194722 NGot= 939524096 MDV= 521131715 LenX= 521131715 LenY= 521073674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425209180. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.95D+02 1.12D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.39D+02 3.06D+00. 132 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 3.81D-01 6.08D-02. 132 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.14D-04 1.05D-03. 64 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 7.74D-09 7.13D-06. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 6.19D-13 5.85D-08. 1 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 4.12D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 596 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.443 0.662 192.107 4.740 4.386 125.901 404.960 9.950 358.905 7.050 2.057 214.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3479S 2017-05-26T16:03:54.000+02:00 -18.79683 -18.75255 -13.98500 -10.02189 -9.94225 -9.92078 -9.91984 -9.91961 -9.91949 -9.91692 -9.91542 -9.91395 -9.89717 -9.89678 -9.89340 -9.88610 -9.88151 -9.88128 -9.87257 -0.99762 -0.91917 -0.83238 -0.78525 -0.71706 -0.70760 -0.69149 -0.68140 -0.64808 -0.63041 -0.62540 -0.60905 -0.57816 -0.55660 -0.53183 -0.51775 -0.50441 -0.49237 -0.46226 -0.43782 -0.43138 -0.42598 -0.40141 -0.39971 -0.39804 -0.38448 -0.38227 -0.37563 -0.37411 -0.36399 -0.36244 -0.35740 -0.35602 -0.35010 -0.34904 -0.34398 -0.33449 -0.33295 -0.31994 -0.31688 -0.31010 -0.30513 -0.30033 -0.29497 -0.29436 -0.29263 -0.28709 -0.27898 -0.24858 -0.22494 -0.21199 -0.21031 -0.15772 -0.06965 -0.03073 -0.00568 0.05312 0.08240 0.08809 0.09329 0.09400 0.09829 0.10005 0.10409 0.10736 0.11516 0.11806 0.12791 0.13238 0.14170 0.14326 0.14592 0.14967 0.15804 0.16010 0.16176 0.16561 0.16892 0.17187 0.17426 0.17680 0.18177 0.18295 0.18723 0.18957 0.19352 0.19783 0.20192 0.20612 0.21337 0.21954 0.22430 0.23074 0.24110 0.24702 0.24816 0.25392 0.26490 0.26640 0.26782 0.27689 0.28074 0.28956 0.29318 0.29656 0.30026 0.30367 0.31218 0.31980 0.32328 0.32900 0.34414 0.35128 0.36285 0.36657 0.37285 0.38152 0.38910 0.38934 0.39729 0.40389 0.40702 0.40883 0.41391 0.42034 0.43073 0.43796 0.44326 0.45128 0.45618 0.46580 0.47027 0.47269 0.47462 0.48720 0.50092 0.50429 0.51315 0.53197 0.53971 0.57321 0.58628 0.61295 0.62074 0.64767 0.66685 0.70541 0.72561 0.74560 0.76515 0.77238 0.77617 0.79974 0.81501 0.84104 0.85524 0.87680 0.87925 0.88975 0.89889 0.91082 0.91857 0.93733 0.95603 0.96093 0.97775 0.98769 1.00156 1.00680 1.01160 1.03117 1.05200 1.05401 1.06702 1.07552 1.09222 1.09551 1.10249 1.11034 1.11645 1.11892 1.12371 1.14050 1.15811 1.17178 1.18791 1.20248 1.21889 1.22683 1.24227 1.27166 1.29118 1.30115 1.32453 1.33804 1.34493 1.35236 1.39686 1.42236 1.51536 1.72789 1.77625 22.30345 22.49201 22.52279 22.52886 22.56076 22.59253 22.61109 22.62926 22.63878 22.64767 22.64821 22.65489 22.65786 22.70549 22.72680 22.81478 31.54050 41.52312 41.57409 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 43 44 O O N 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 H H H H H -0.261250 -0.252624 -0.096716 -0.383361 -0.327933 -0.328820 -0.299751 0.012520 0.386419 0.364073 -0.696118 -0.673577 0.498099 0.125423 -0.619033 -0.619039 -0.812807 -0.812343 -0.814567 0.216075 0.241819 0.204275 0.184833 0.207908 0.183956 0.248688 0.225912 0.253563 0.217250 0.204564 0.210286 0.225921 0.208514 0.236396 0.239105 0.225774 0.257016 0.219570 0.229464 0.262912 0.218041 0.225721 0.226501 0.237343 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 O O N C C C C C C C C C C C C C C C C -0.261250 -0.252624 -0.096716 0.074533 0.061175 0.063044 0.174849 0.012520 0.386419 0.364073 -0.020741 -0.028856 0.498099 0.125423 -0.382636 -0.379933 -0.110448 -0.101927 -0.125003 0.00000 -5.95307403e-02 -7.25630429e-01 -9.93651674e-02 2.72443217e+02 6.61526752e-01 1.92106561e+02 4.73956836e+00 4.38624596e+00 1.25900631e+02 -8.7025 -2.7714 -0.0007 -0.0004 -0.0001 2.3379 15.7400 25.2684 28.2722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4928 25.1220 27.9886 37.1290 40.0306 62.9294 72.4299 82.9144 107.7247 126.3271 133.1768 162.7899 173.9750 185.6284 202.9830 218.6794 238.5952 251.4464 273.9201 280.6288 288.5421 312.7677 316.3292 333.0816 378.7603 384.3098 423.0118 456.3307 494.5494 513.6352 527.5961 531.9599 559.2201 582.3539 594.6325 694.4900 738.7133 749.4697 774.2432 792.0947 798.9282 808.9538 866.5470 886.0431 896.8191 918.3065 939.7045 957.7373 988.0715 1018.2823 1020.1926 1023.3017 1043.5547 1046.9670 1047.3629 1052.7165 1056.0920 1069.3903 1073.7971 1082.9292 1090.4748 1124.1851 1170.6956 1181.7007 1210.8881 1231.6395 1248.3403 1259.1179 1282.5815 1287.7089 1310.3485 1313.6528 1322.9101 1359.5320 1360.1512 1363.9794 1382.4646 1388.2024 1395.3718 1397.3733 1399.0513 1403.0734 1414.6114 1436.2869 1447.6930 1459.5177 1464.2632 1465.3449 1467.3697 1471.7065 1472.3402 1473.5715 1478.1667 1479.3416 1487.6917 1488.3902 1491.5058 1496.8667 1572.7743 1602.1464 1617.9615 2845.1171 2854.0124 2964.1017 2975.3732 2980.7017 2984.6824 2988.3453 2990.0099 3017.6065 3026.8224 3037.1731 3046.8373 3056.9976 3073.7792 3074.1901 3076.9869 3078.2271 3086.2505 3086.5936 3088.1567 3091.9856 3092.5371 3116.8806 3121.8139 3127.0475 3.4520 3.7354 4.0451 1.0207 3.6237 2.4162 4.3218 3.5338 2.1987 1.1508 1.9418 1.4491 1.8796 2.3430 3.4726 2.6937 1.3231 1.8051 2.4821 2.5920 1.8671 3.1268 3.2882 3.3879 4.9201 2.7498 4.1075 2.6100 2.8998 3.9311 3.0232 4.2477 4.3083 3.4839 4.6997 4.4735 2.4805 2.7955 4.2148 1.4558 1.1709 1.2835 1.3366 6.0499 1.3098 1.8853 2.4502 3.4839 2.2925 2.0316 3.3828 1.6359 1.5472 1.5668 1.6897 1.7314 3.6076 1.8124 2.4286 2.7594 1.6919 1.6986 2.0546 1.6564 2.3873 2.4056 1.4001 1.4935 1.1390 1.2036 1.2812 6.0704 1.2973 7.1424 1.3048 1.3334 1.2989 1.2607 1.2331 1.2280 1.3257 1.2660 2.0325 1.8291 1.1163 1.0770 1.0521 1.1026 1.0573 1.0776 1.0815 1.0557 1.0791 1.1695 1.0889 1.3278 1.0715 1.0663 7.2662 8.9793 5.8517 1.0719 1.0711 1.0582 1.0388 1.0356 1.0357 1.0365 1.0369 1.0935 1.0978 1.0877 1.0574 1.0946 1.0966 1.0972 1.0990 1.0981 1.1007 1.0999 1.1001 1.1005 1.1003 1.0911 1.0919 1.1099 0.0005 0.0014 0.0019 0.0008 0.0034 0.0056 0.0134 0.0143 0.0150 0.0108 0.0203 0.0226 0.0335 0.0476 0.0843 0.0759 0.0444 0.0672 0.1097 0.1203 0.0916 0.1802 0.1939 0.2215 0.4159 0.2393 0.4330 0.3202 0.4179 0.6110 0.4958 0.7082 0.7938 0.6961 0.9791 1.2712 0.7975 0.9252 1.4886 0.5382 0.4404 0.4949 0.5913 2.7984 0.6207 0.9367 1.2748 1.8828 1.3187 1.2412 2.0744 1.0093 0.9927 1.0119 1.0921 1.1305 2.3706 1.2212 1.6498 1.9067 1.1854 1.2648 1.6591 1.3628 2.0624 2.1500 1.2855 1.3951 1.1040 1.1759 1.2961 6.1720 1.3376 7.7781 1.4223 1.4615 1.4626 1.4315 1.4146 1.4128 1.5289 1.4684 2.3964 2.2232 1.3784 1.3517 1.3290 1.3950 1.3413 1.3751 1.3813 1.3506 1.3892 1.5079 1.4200 1.7330 1.4044 1.4077 10.5899 13.5799 9.0255 5.1120 5.1405 5.4780 5.4181 5.4210 5.4359 5.4533 5.4618 5.8667 5.9258 5.9113 5.7836 6.0272 6.1042 6.1091 6.1303 6.1303 6.1772 6.1741 6.1814 6.1988 6.2002 6.2455 6.2699 6.3943 0.3498 0.0992 0.3779 0.5147 0.4346 0.2749 1.2540 0.3089 0.5516 1.6538 0.7962 4.4867 2.0821 0.5353 1.1208 0.0639 1.4322 0.0179 0.5540 2.7032 1.3761 7.7095 14.3102 0.5460 0.3203 10.4954 7.3613 2.7793 3.4427 3.3048 2.6248 1.0396 0.4548 3.3787 0.7166 16.4455 9.1774 3.5084 0.6369 1.3504 6.7585 6.7709 21.3101 32.7866 0.0513 0.2131 2.0716 9.4352 0.8429 83.1647 193.6827 17.2398 3.5127 1.3952 3.9103 40.2951 24.6936 76.8810 15.5586 10.8467 23.3289 9.4460 87.1929 4.3258 46.8028 137.2511 20.5369 26.9885 2.8532 18.1390 5.8720 3.6826 20.9620 2.1077 14.7985 2.4664 2.6842 23.3733 13.6670 15.7094 17.3170 11.9008 8.5801 39.0498 21.1522 20.1106 9.0115 6.3895 0.9191 7.7180 4.9705 13.0514 5.4301 37.4516 19.5320 13.1359 12.7559 11.0707 34.4350 183.9630 73.2550 37.6459 199.4874 37.4364 35.4210 25.5085 34.3849 31.9027 17.0400 5.1739 30.4861 30.5415 33.9429 21.7780 17.8546 18.3887 20.5462 76.0379 34.9769 15.4362 20.8956 47.3588 16.9624 27.6798 19.8101 11.9778 8 8 7 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 1 1 1 1 1 0.00 -0.04 0.03 0.03 -0.05 0.01 0.00 0.00 0.02 0.00 -0.04 0.03 -0.07 0.09 0.08 0.04 0.02 -0.13 0.00 -0.05 0.04 0.01 -0.01 0.00 -0.01 -0.02 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