Gaussian 09 GINC-KIMIK2071 CBGUSER 000275647 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 370.1592191999998 0 1 AuxInfo=1/0/N:21,22,17,18,15,16,23,24,11,12,13,14,19,20,25,26,1,2,3,4,5,6,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,23.1,24.1/rA:36FFFFFFOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;;;s11;;s13;s11s13;s12s14;s11;s12;s7s9s13;s8s10s14;s17;s18s21;s7;s8;s1s2s3s23;s4s5s6s24;s15;s16;s17;s18;s21;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5733.inp" -scrdir="/scratch/" chk=000275647.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 000275647 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 19 19 19 19 19 19 16 16 16 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 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 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 1 2 3 4 5 6 7 7 8 8 9 10 11 11 11 12 12 13 13 13 14 14 15 16 17 17 18 18 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 19 23 20 24 19 20 12 15 17 16 18 14 15 19 16 20 27 28 21 29 22 30 22 31 32 25 33 34 26 35 36 1.3397 1.343 1.3408 1.3411 1.3424 1.3396 1.3946 1.4405 1.3988 1.4394 1.2013 1.2042 1.4197 1.4312 1.4304 1.4295 1.4309 1.4311 1.3752 1.4911 1.3784 1.4834 1.0941 1.0962 1.3729 1.0904 1.3727 1.0906 1.4261 1.0908 1.0906 1.5347 1.1144 1.1099 1.5351 1.1103 1.1141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 12 12 15 11 11 16 14 14 15 13 13 16 11 11 13 12 12 14 11 11 21 12 12 22 7 7 9 8 8 10 17 17 22 18 18 21 7 7 7 25 25 33 8 8 8 26 26 35 1 1 1 2 2 3 4 4 4 5 5 6 7 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 15 17 17 16 18 18 15 19 19 16 20 20 13 27 27 14 28 28 21 29 29 22 30 30 9 13 13 10 14 14 22 31 31 21 32 32 25 33 34 33 34 34 26 35 36 35 36 36 2 3 23 3 23 23 5 6 24 6 24 24 117.2784 117.4166 119.213 119.2941 121.4928 119.2402 119.2886 121.4712 120.4468 121.7017 117.8489 119.9641 120.229 119.7928 120.4761 118.6967 120.8271 120.6582 119.0153 120.3263 120.1941 118.8443 120.9616 120.2217 118.7978 120.9805 121.818 107.9989 130.1485 120.7503 108.1376 131.112 120.5342 120.7897 118.676 120.4672 120.8343 118.6984 106.8145 111.0697 104.0099 112.1253 112.5601 109.9325 106.7128 104.0581 111.257 112.3538 112.0413 110.097 104.4738 104.2802 114.2967 104.0248 113.7507 114.8006 104.1903 104.212 114.5302 104.5413 113.6992 114.4771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 19 19 19 24 24 20 20 20 15 15 17 17 12 12 17 17 12 12 15 15 11 11 18 18 11 11 16 16 15 15 19 19 14 14 19 19 14 14 15 15 13 13 20 20 13 13 16 16 11 11 29 29 12 12 30 30 17 17 31 31 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 7 7 7 7 7 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 19 19 23 23 23 20 20 24 24 24 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 9 13 25 33 34 10 14 26 35 36 16 18 16 18 13 27 13 27 21 29 21 29 14 28 14 28 22 30 22 30 16 20 16 20 11 27 11 27 7 9 7 9 12 28 12 28 8 10 8 10 22 31 22 31 21 32 21 32 18 32 18 32 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 -1.1563 -179.2213 103.9105 -18.6417 -136.8491 -4.6881 175.2307 -104.6335 136.3838 17.8623 -0.1911 179.853 179.8652 -0.0907 0.1375 -179.9776 -179.9201 -0.0352 0.0647 -179.9215 -179.8776 0.1361 -0.074 179.7711 179.8809 -0.274 0.0493 -179.9475 -179.9056 0.0976 -0.445 178.1863 -179.848 -1.2168 0.1775 -179.7049 179.6031 -0.2793 -64.9651 117.1861 115.6169 -62.2319 0.3893 -179.4537 -178.248 1.909 148.8173 -31.2754 -32.5491 147.3582 0.0038 -179.9919 179.9898 -0.006 0.0194 180.0 -179.9839 -0.0033 -0.0467 179.9723 179.9491 -0.0319 -48.2854 -168.1696 72.1612 73.6037 -46.2806 -165.9497 -161.8262 78.2896 -41.3796 -64.4577 175.8988 55.8254 48.9768 -70.6667 169.2599 173.54 53.8965 -66.1769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 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 36 36 36 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= 15576 NPrTT= 82386 LenC2= 12444 LenP2D= 38816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.28D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00250 0.00303 0.00516 0.00633 0.01100 0.01516 0.01710 0.01715 0.01728 0.01744 0.01851 0.01898 0.01938 0.01950 0.02054 0.02071 0.02080 0.02092 0.02127 0.02166 0.02266 0.03535 0.05137 0.05194 0.05515 0.05787 0.05883 0.06292 0.07725 0.07883 0.08387 0.08592 0.10932 0.11110 0.13036 0.13584 0.15828 0.15931 0.15997 0.16000 0.16000 0.16013 0.20752 0.21505 0.21995 0.22289 0.22484 0.22917 0.23359 0.23795 0.23929 0.24309 0.24568 0.24778 0.24937 0.24950 0.24974 0.25069 0.25328 0.25359 0.26201 0.27360 0.28785 0.29419 0.31060 0.31839 0.32148 0.32416 0.32562 0.32766 0.33863 0.34251 0.34346 0.34721 0.34746 0.34749 0.34771 0.35663 0.38155 0.38694 0.38722 0.39088 0.39996 0.40705 0.41093 0.41733 0.43669 0.46197 0.46904 0.48222 0.48494 0.49231 0.49541 0.50713 0.52613 0.56596 0.56751 0.56864 0.57699 0.99317 1.02885 RFO step: Lambda=-1.01184727D-08. 1 2 3 0.00252440 0.00000407 0.00000000 0.00000282 0.00000000 0.00000000 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 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 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 2.66133 2.68059 2.66455 2.66682 2.67458 2.66415 2.66704 2.76869 2.68939 2.76795 2.36013 2.35957 2.73640 2.70370 2.70659 2.70241 2.70756 2.73316 2.64103 2.82008 2.64627 2.81431 2.07046 2.06761 2.64118 2.07093 2.64057 2.07093 2.70547 2.06943 2.06929 2.87667 2.08653 2.08349 2.88433 2.08018 2.08655 2.02796 2.02799 2.07196 2.08049 2.13067 2.07549 2.08081 2.12673 2.08992 2.15653 2.03566 2.08334 2.11466 2.07766 2.12199 2.08787 2.07305 2.12233 2.08394 2.07647 2.10091 2.07959 2.10268 2.10116 2.07874 2.10329 2.14945 1.93128 2.20040 2.13377 1.92741 2.22139 2.10201 2.09618 2.08499 2.10098 2.09687 2.08533 1.89222 1.93028 1.88773 1.91294 1.90925 1.93077 1.90424 1.87897 1.93247 1.90310 1.90667 1.93780 1.87197 1.86783 1.97114 1.86464 1.90896 1.97359 1.86740 1.86422 1.96967 1.87490 1.91630 1.96617 -0.18795 3.01871 2.29681 0.19906 -1.91777 -0.07594 3.03063 -1.94554 2.27465 0.15346 -0.03078 3.12954 3.12247 -0.00040 0.00272 -3.11365 3.13230 0.01594 0.00022 3.14138 -3.12930 0.01185 0.01624 -3.09291 3.13860 0.02944 -0.00089 3.13928 -3.12318 0.01699 -0.05415 2.95462 3.03585 -0.23856 0.03981 -3.12680 -3.05369 0.06289 -0.68237 2.52662 2.40912 -0.66508 0.02605 3.13534 -2.98556 0.12374 2.72726 -0.45156 -0.54673 2.55763 0.00122 -3.14104 -3.13994 0.00099 0.00233 -3.14077 -3.13781 0.00227 -0.00252 3.14058 3.13973 -0.00036 -1.06674 3.13324 1.05770 1.04179 -1.04142 -3.11696 -3.12166 1.07832 -0.99722 -1.05627 -3.13777 1.05670 0.99152 -1.08998 3.10450 3.11212 1.03062 -1.05808 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 -0.00006 0.00006 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00001 -0.00012 -0.00010 -0.00003 0.00009 -0.00003 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00004 -0.00007 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00076 0.00085 -0.00375 -0.00373 -0.00376 -0.00015 -0.00006 -0.00043 -0.00044 -0.00045 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00006 -0.00006 0.00004 0.00001 0.00009 0.00006 -0.00057 -0.00047 -0.00062 -0.00053 -0.00003 -0.00004 -0.00003 -0.00004 0.00049 0.00058 0.00049 0.00058 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00045 0.00040 0.00040 0.00048 0.00044 0.00043 0.00052 0.00047 0.00047 0.00002 0.00003 0.00005 0.00006 0.00007 0.00009 0.00005 0.00006 0.00008 2.66131 2.68057 2.66458 2.66681 2.67460 2.66413 2.66711 2.76868 2.68939 2.76795 2.36010 2.35957 2.73641 2.70371 2.70659 2.70240 2.70756 2.73314 2.64103 2.82011 2.64627 2.81428 2.07046 2.06761 2.64118 2.07093 2.64057 2.07093 2.70547 2.06943 2.06929 2.87674 2.08653 2.08346 2.88433 2.08018 2.08656 2.02799 2.02799 2.07196 2.08049 2.13067 2.07549 2.08081 2.12673 2.08992 2.15658 2.03560 2.08334 2.11460 2.07772 2.12199 2.08786 2.07307 2.12233 2.08395 2.07645 2.10091 2.07959 2.10268 2.10116 2.07874 2.10329 2.14947 1.93126 2.20040 2.13378 1.92745 2.22136 2.10202 2.09618 2.08499 2.10098 2.09687 2.08533 1.89239 1.93028 1.88761 1.91284 1.90923 1.93087 1.90422 1.87901 1.93246 1.90311 1.90668 1.93779 1.87199 1.86783 1.97114 1.86466 1.90900 1.97352 1.86740 1.86423 1.96968 1.87489 1.91628 1.96617 -0.18718 3.01956 2.29305 0.19533 -1.92153 -0.07609 3.03057 -1.94596 2.27421 0.15301 -0.03078 3.12954 3.12248 -0.00039 0.00268 -3.11366 3.13225 0.01592 0.00022 3.14137 -3.12930 0.01185 0.01628 -3.09287 3.13863 0.02948 -0.00090 3.13927 -3.12320 0.01697 -0.05416 2.95462 3.03579 -0.23862 0.03986 -3.12678 -3.05359 0.06295 -0.68293 2.52615 2.40850 -0.66561 0.02602 3.13531 -2.98558 0.12370 2.72774 -0.45098 -0.54624 2.55822 0.00121 -3.14104 -3.13993 0.00100 0.00234 -3.14076 -3.13781 0.00227 -0.00252 3.14057 3.13973 -0.00036 -1.06628 3.13364 1.05810 1.04227 -1.04098 -3.11653 -3.12114 1.07879 -0.99675 -1.05625 -3.13775 1.05675 0.99157 -1.08992 3.10458 3.11218 1.03068 -1.05800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.015149 0.002524 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.565024e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 3 4 5 6 7 7 8 8 9 10 11 11 11 12 12 13 13 13 14 14 15 16 17 17 18 18 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 19 23 20 24 19 20 12 15 17 16 18 14 15 19 16 20 27 28 21 29 22 30 22 31 32 25 33 34 26 35 36 1.4083 1.4185 1.41 1.4112 1.4153 1.4098 1.4113 1.4651 1.4232 1.4647 1.2489 1.2486 1.448 1.4307 1.4323 1.4301 1.4328 1.4463 1.3976 1.4923 1.4003 1.4893 1.0956 1.0941 1.3977 1.0959 1.3973 1.0959 1.4317 1.0951 1.095 1.5223 1.1041 1.1025 1.5263 1.1008 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 20 12 12 15 11 11 16 14 14 15 13 13 16 11 11 13 12 12 14 11 11 21 12 12 22 7 7 9 8 8 10 17 17 22 18 18 21 7 7 7 25 25 33 8 8 8 26 26 35 1 1 1 2 2 3 4 4 4 5 5 6 7 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 15 17 17 16 18 18 15 19 19 16 20 20 13 27 27 14 28 28 21 29 29 22 30 30 9 13 13 10 14 14 22 31 31 21 32 32 25 33 34 33 34 34 26 35 36 35 36 36 2 3 23 3 23 23 5 6 24 6 24 24 116.1935 116.1955 118.7143 119.2036 122.0786 118.9168 119.2214 121.8528 119.7434 123.56 116.6349 119.3666 121.1609 119.0411 121.5811 119.6263 118.7772 121.6008 119.4009 118.9727 120.3735 119.1515 120.475 120.3874 119.1029 120.5097 123.1543 110.6542 126.0739 122.256 110.4327 127.2763 120.4365 120.1025 119.4609 120.3775 120.1418 119.4806 108.4164 110.5972 108.1588 109.6034 109.392 110.6252 109.1052 107.6569 110.7225 109.0397 109.2442 111.0276 107.256 107.0187 112.9383 106.8361 109.3756 113.0786 106.994 106.8119 112.8536 107.4236 109.796 112.6532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 19 19 19 24 24 20 20 20 15 15 17 17 12 12 17 17 12 12 15 15 11 11 18 18 11 11 16 16 15 15 19 19 14 14 19 19 14 14 15 15 13 13 20 20 13 13 16 16 11 11 29 29 12 12 30 30 17 17 31 31 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 7 7 7 7 7 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 19 19 23 23 23 20 20 24 24 24 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 9 13 25 33 34 10 14 26 35 36 16 18 16 18 13 27 13 27 21 29 21 29 14 28 14 28 22 30 22 30 16 20 16 20 11 27 11 27 7 9 7 9 12 28 12 28 8 10 8 10 22 31 22 31 21 32 21 32 18 32 18 32 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 -10.7685 172.9591 131.5973 11.405 -109.8801 -4.3511 173.6421 -111.471 130.328 8.7925 -1.7636 179.3093 178.9043 -0.0228 0.1559 -178.3988 179.4678 0.9131 0.0127 179.9879 -179.2959 0.6792 0.9307 -177.2109 179.8283 1.6867 -0.0507 179.8675 -178.9451 0.9732 -3.1025 169.2874 173.9416 -13.6685 2.2812 -179.1522 -174.9633 3.6033 -39.0967 144.7646 138.0322 -38.1065 1.4927 179.642 -171.0597 7.0897 156.2603 -25.8725 -31.3255 146.5416 0.0696 -179.9682 -179.9052 0.057 0.1338 -179.9531 -179.7833 0.1298 -0.1443 179.942 179.8933 -0.0204 -61.1195 179.5214 60.6019 59.6902 -59.6689 -178.5884 -178.858 61.7829 -57.1366 -60.5201 -179.7812 60.5446 56.8098 -62.4514 177.8745 178.3116 59.0504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 370.1592191999998 AuxInfo=1/0/N:21,22,17,18,15,16,23,24,11,12,13,14,19,20,25,26,1,2,3,4,5,6,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,23.1,24.1/rA:36FFFFFFOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;;;s11;;s13;s11s13;s12s14;s11;s12;s7s9s13;s8s10s14;s17;s18s21;s7;s8;s1s2s3s23;s4s5s6s24;s15;s16;s17;s18;s21;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.120852 0.000000 2.116336 2.115284 0.000000 9.546049 10.205683 9.086223 0.000000 9.841189 10.095062 9.280142 2.117303 0.000000 8.911185 9.501887 8.786154 2.115461 2.121201 0.000000 2.723047 3.597600 2.945194 6.890833 7.135396 6.211038 0.000000 6.679580 7.417110 6.321868 2.866583 3.603354 2.787260 4.035319 0.000000 3.308627 4.341699 4.609413 7.816909 7.979315 6.614580 2.270373 5.181077 0.000000 5.675180 6.169981 5.708135 4.579736 4.466078 3.380978 3.014902 2.264771 3.525129 0.000000 5.693803 7.565039 6.602245 6.939812 8.240013 6.581622 4.565637 4.940435 4.493465 5.172768 0.000000 6.575525 8.270958 7.150748 5.718368 7.205662 5.577642 4.937846 4.103409 5.161036 4.836853 1.419735 0.000000 4.174366 5.666385 4.945471 6.207361 6.953457 5.474851 2.335232 3.615966 2.444615 3.067404 2.436433 2.822150 0.000000 5.324465 6.586925 5.665409 4.790063 5.676569 4.199998 3.004260 2.334365 3.528986 2.449434 2.826338 2.439848 1.431150 0.000000 4.406096 6.233242 5.483036 7.127352 8.105876 6.516191 3.347930 4.722414 3.120577 4.416615 1.431233 2.459170 1.375227 2.436004 0.000000 6.395559 7.814712 6.713651 4.487031 5.832747 4.270729 4.271636 2.701285 4.746274 3.583855 2.457982 1.429462 2.432857 1.378415 2.816516 0.000000 6.389785 8.405180 7.465821 8.174381 9.585909 7.891072 5.749706 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0.000000 2.265815 2.271327 0.000000 9.226984 9.573667 7.821225 0.000000 9.427464 9.226608 7.774573 2.272053 0.000000 8.919240 9.058407 7.737282 2.264946 2.277202 0.000000 2.879950 3.670679 2.878440 6.829509 7.046083 6.194903 0.000000 6.415950 6.931521 5.267006 2.890892 3.681140 2.886753 3.951657 0.000000 3.948772 4.809585 4.908804 8.261178 8.508045 7.169905 2.340870 5.508612 0.000000 5.553009 5.682808 4.727301 4.761600 4.649729 3.592989 2.769261 2.341205 3.869773 0.000000 6.567238 8.202499 7.150572 7.080505 8.428805 6.664961 4.739264 5.059483 4.375999 5.161667 0.000000 7.109399 8.601714 7.252138 5.830028 7.387789 5.661711 5.015509 4.178835 5.180695 4.846140 1.448043 0.000000 4.747122 5.990834 5.080037 6.355493 7.131234 5.634983 2.388454 3.716121 2.445765 3.044593 2.468721 2.859460 0.000000 5.503422 6.547410 5.255195 4.922948 5.855198 4.379221 2.916926 2.392312 3.690991 2.455503 2.865065 2.470771 1.446326 0.000000 5.391279 6.933161 6.123704 7.268099 8.281373 6.620514 3.550359 4.840536 2.956668 4.389579 1.430739 2.476808 1.397572 2.459819 0.000000 6.620723 7.837619 6.376198 4.614693 6.031296 4.420999 4.240253 2.755886 4.873949 3.615663 2.478809 1.430055 2.457493 1.400345 2.827184 0.000000 7.486919 9.275176 8.325436 8.305881 9.765539 7.936455 5.980814 6.451349 5.317550 6.567167 1.432268 2.484366 3.784928 4.297074 2.504994 3.783590 0.000000 8.404200 9.960845 8.496484 6.103940 7.937691 6.219738 6.408619 5.062789 6.587646 6.076686 2.485031 1.432777 4.292025 3.785880 3.783199 2.502104 2.846327 0.000000 3.697593 4.706083 4.237459 7.161941 7.542364 6.280896 1.411337 4.352694 1.248927 3.005166 3.799131 4.347076 1.492324 2.589449 2.459721 3.847604 4.960974 5.778332 0.000000 5.630348 6.175067 4.848812 4.127371 4.604209 3.409056 2.885481 1.423161 4.148248 1.248628 4.344167 3.816289 2.557126 1.489269 3.821687 2.490710 5.774225 4.987845 3.056785 0.000000 8.694015 10.511905 9.393308 8.471235 10.154023 8.311924 7.153363 7.021621 6.664176 7.483788 2.455441 2.846084 4.924075 5.132713 3.774937 4.275701 1.397651 2.454697 6.219392 6.571244 0.000000 9.105643 10.822754 9.469784 7.470451 9.318632 7.541579 7.337442 6.423764 7.212648 7.272899 2.847120 2.455778 5.129354 4.926478 4.277392 3.772695 2.455698 1.397330 6.565043 6.239347 1.431675 0.000000 2.443711 2.400460 2.447085 7.805332 7.655024 7.053636 1.465128 5.022383 2.763033 3.510488 6.106497 6.464003 3.741866 4.313505 4.822456 5.670927 7.282805 7.866182 2.442117 4.009942 8.515207 8.772442 0.000000 7.129758 7.215598 5.618934 2.448331 2.407496 2.444335 4.768947 1.464735 6.432432 2.749769 6.485184 5.594389 4.976766 3.745284 6.192404 4.167868 7.882527 6.402164 5.358018 2.451780 8.439361 7.784029 5.530077 0.000000 1.408317 1.418505 1.410021 8.506738 8.424744 8.091261 2.423448 5.766907 3.926189 4.713764 6.879578 7.233675 4.719943 5.247961 5.670498 6.492804 7.980679 8.574209 3.566264 5.008660 9.177738 9.443018 1.522266 6.245178 0.000000 8.589933 8.686901 7.142963 1.411222 1.415326 1.409807 6.090846 2.436922 7.487219 3.743983 7.042962 5.975693 5.888212 4.549758 6.970379 4.627687 8.367678 6.535440 6.466045 3.432248 8.743185 7.919353 6.907533 1.526323 7.725645 0.000000 5.237478 6.850002 6.350775 8.323841 9.233323 7.583382 3.832389 5.812154 2.673252 5.086575 2.190267 3.472254 2.151260 3.448769 1.095639 3.922691 2.745515 4.670105 2.621768 4.699358 4.135808 4.928146 4.891457 7.117439 5.687989 7.958438 0.000000 7.345668 8.421909 6.802424 3.650107 5.296222 3.775069 4.934098 2.393623 5.811439 3.852577 3.470385 2.185959 3.447541 2.154627 3.920950 1.094130 4.665261 2.736244 4.736929 2.679152 4.919851 4.126353 6.314174 3.671243 7.097675 3.882624 5.016458 0.000000 7.399141 9.233241 8.515217 9.247522 10.589325 8.755393 6.167511 7.217120 5.173561 7.058711 2.186674 3.475056 4.130640 4.936519 2.737889 4.661825 1.095890 3.942217 5.053981 6.396211 2.169796 3.452963 7.344582 8.636287 8.013276 9.210993 2.521602 5.619391 0.000000 8.974841 10.420584 8.809008 5.416517 7.404823 5.797766 6.885402 4.875935 7.315259 6.231076 3.475274 2.186601 4.929635 4.128512 4.660014 2.732680 3.942214 1.095891 6.408310 5.090750 3.452429 2.169877 8.340945 6.094088 9.033138 6.040546 5.622583 2.509575 5.038104 0.000000 9.472648 11.361676 10.315644 9.514231 11.226409 9.359997 8.100969 8.116027 7.460224 8.538476 3.449731 3.941084 5.901733 6.204036 4.666180 5.370759 2.165172 3.439042 7.123179 7.651701 1.095097 2.188867 9.424306 9.533742 10.050193 9.817452 4.845699 5.996939 2.502691 4.348108 0.000000 10.127497 11.861873 10.437160 7.909288 9.875183 8.136590 8.384310 7.195740 8.306107 8.212708 3.942035 3.450272 6.200415 5.903554 5.372386 4.663496 3.439918 2.165238 7.647313 7.148011 2.189017 1.095019 9.828865 8.500332 10.471763 8.504209 6.005487 4.835412 4.348340 2.503554 2.509168 0.000000 2.713617 2.655570 3.382658 8.635928 8.464943 7.686914 2.122248 5.845249 2.277544 4.095055 6.249111 6.811483 3.971870 4.813794 4.864926 6.172347 7.310091 8.238889 2.497821 4.680239 8.620446 9.032138 1.104142 6.404240 2.159690 7.701483 4.712566 6.921897 7.223829 8.816413 9.464070 10.114401 0.000000 3.376505 2.668494 2.694238 7.415395 6.975087 6.561120 2.090226 4.808143 3.450458 3.135780 6.709825 6.895969 4.258180 4.552591 5.485794 5.927620 7.971890 8.278527 3.084931 3.886986 9.155815 9.291871 1.102535 5.034618 2.155783 6.387061 5.678680 6.427188 8.120210 8.645158 10.112601 10.327574 1.814483 0.000000 7.160895 7.214233 5.428161 2.685957 2.677022 3.373196 5.135313 2.082133 7.052608 3.575548 7.086290 6.171598 5.604335 4.404976 6.810320 4.776312 8.467180 6.918079 5.927894 3.217807 8.990449 8.297125 5.816052 1.100782 6.277839 2.153506 7.724301 4.239299 9.229167 6.555817 10.078321 8.975622 6.792242 5.329915 0.000000 6.859359 6.658741 5.334707 3.381341 2.654641 2.714672 4.472696 2.123474 6.055236 2.259732 6.812567 6.102632 4.997737 3.971558 6.311580 4.683893 8.236082 7.058016 5.102871 2.501850 8.929559 8.407197 5.001208 1.104155 5.830079 2.158645 7.137182 4.380655 8.892600 6.867634 10.021246 9.195115 5.822736 4.342912 1.817448 0.000000 0.1690633 0.1432039 0.0849643 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= 262 263 263 263 263 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 15576 NPrTT= 82386 LenC2= 12344 LenP2D= 38343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.43D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 263 263 263 263 264 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1513.55222396383 -1513.44009936433 0.112124599503 -1513.82017334553 -0.380073981209 -1513.89752933669 -0.077355991153 -1513.98009386847 -0.082564531781 -1513.98322017712 -0.003126308653 -1513.98369047030 -0.000470293181 -1513.98378511910 -0.000094648794 -1513.98379765246 -0.000012533359 -1513.98376126769 0.000036384769 -1513.98376479091 -0.000003523219 -1513.98376243506 0.000002355844 -1513.98376592156 -0.000003486500 -1513.98376603108 -0.000000109514 -1513.98376603374 -0.000000002664 -1513.98376603386 -0.000000000116 -1513.98376603394 -0.000000000086 -1513.98376603 17 1.509375938316e+03 -8.335597809752e+03 2.926773411685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257182 IEndB= 257182 NGot= 402653184 MDV= 402491323 LenX= 402491323 LenY= 402412482 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. 9.99817854e-01 -9.50367959e-03 -9.35995547e-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 9 9 9 9 9 9 8 8 8 8 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 0.052564698 0.045568235 0.016454139 -0.063771056 0.009228298 0.031701626 0.001185904 -0.029596801 -0.065461300 0.047362171 -0.001957589 -0.054201696 -0.043291357 -0.056317583 0.008859425 0.017845678 0.038483464 0.057733380 0.005761370 -0.010349164 -0.016982091 0.012278126 0.000977395 -0.014490869 -0.010777434 0.031828636 0.059890417 -0.049501260 0.003554890 0.050509527 -0.006365757 0.015976348 0.002422737 0.003951204 -0.016244874 -0.001983526 -0.005955586 -0.001777629 0.010864600 -0.014330822 -0.000117817 0.004412948 0.011614274 0.010463556 -0.000928477 0.016788387 -0.002211233 -0.007579036 -0.015620936 0.002972995 0.005585136 -0.009133089 -0.013584419 0.002685639 0.015578704 -0.024798999 -0.045183243 0.041760623 0.006819862 -0.038602410 0.016249449 0.001797565 -0.005587685 0.013094720 0.010003158 -0.004275115 -0.009260482 -0.009671807 0.004764682 -0.009514718 -0.005440802 -0.006448012 0.004204542 -0.027243489 0.020406150 -0.027863805 0.015838211 -0.014098587 -0.001346236 0.000272062 0.000495115 -0.001381427 0.001304157 0.000865011 -0.001067725 0.003530417 0.000535075 0.001336699 -0.003309564 -0.000607417 0.001226437 0.002879833 -0.000225653 0.002746350 -0.001287393 -0.001105013 -0.000810972 0.003863820 -0.007711903 -0.005188900 0.009312687 -0.000042222 0.002190912 -0.007128359 0.007724827 0.007441315 -0.003638067 -0.000396177 0.065461300 0.022250265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1514.03240792893 -1514.03247787916 -0.000069950225 -1514.03247959595 -0.000001716789 -1514.03266783152 -0.000188235578 -1514.03266872650 -0.000000894975 -1514.03266559409 0.000003132405 -1514.03267124515 -0.000005651054 -1514.03267143849 -0.000000193337 -1514.03267143899 -0.000000000508 -1514.03267143924 -0.000000000245 -1514.03267143930 -0.000000000058 -1514.03267143933 -0.000000000035 -1514.03267144 12 1.507421382186e+03 -8.256235211315e+03 2.888516862131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257182 IEndB= 257182 NGot= 402653184 MDV= 402491323 LenX= 402491323 LenY= 402412482 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.322646 -24.321800 -24.320388 -24.316120 -24.315493 -24.314295 -18.840667 -18.834850 -18.792649 -18.787636 -10.170291 -10.165009 -10.062236 -10.057951 -10.006856 -10.000341 -9.962313 -9.960688 -9.951505 -9.950959 -9.945532 -9.945172 -9.937903 -9.937425 -9.936823 -9.936795 -1.207942 -1.201650 -1.131600 -1.129896 -1.124978 -1.123770 -1.041420 -1.036121 -0.967066 -0.961852 -0.833676 -0.791245 -0.756798 -0.747655 -0.736012 -0.715122 -0.695565 -0.638800 -0.634441 -0.610091 -0.603702 -0.573590 -0.564342 -0.558732 -0.540087 -0.535340 -0.534169 -0.528985 -0.509447 -0.504928 -0.502753 -0.501172 -0.486942 -0.454177 -0.451183 -0.446416 -0.437035 -0.426687 -0.422903 -0.415923 -0.409049 -0.406205 -0.405618 -0.401202 -0.399830 -0.399655 -0.399189 -0.394682 -0.379559 -0.376958 -0.373156 -0.371552 -0.368655 -0.366151 -0.364524 -0.361019 -0.358105 -0.354645 -0.342059 -0.336261 -0.332545 -0.323764 -0.319856 -0.294158 -0.289934 -0.281520 -0.265158 -0.261756 -0.252791 -0.229815 -0.117613 -0.112315 -0.059074 -0.043377 -0.036884 -0.018882 -0.011659 0.024328 0.027852 0.031169 0.033687 0.035436 0.074084 0.080414 0.085284 0.089539 0.093674 0.096309 0.102896 0.107015 0.109787 0.113591 0.117519 0.122072 0.129870 0.140636 0.149833 0.170472 0.176530 0.183196 0.184984 0.188871 0.195910 0.203188 0.215809 0.226723 0.232860 0.238954 0.248375 0.249423 0.252037 0.254847 0.259994 0.263974 0.266765 0.278220 0.281500 0.283928 0.298673 0.302790 0.306464 0.310380 0.316032 0.325345 0.325982 0.332757 0.339778 0.343884 0.346722 0.349192 0.352242 0.359332 0.367164 0.373674 0.382644 0.387681 0.393079 0.400009 0.402353 0.405348 0.421335 0.426493 0.435071 0.441343 0.450203 0.459808 0.473221 0.478507 0.483257 0.524483 0.530823 0.542639 0.546866 0.566834 0.596926 0.599466 0.612153 0.625245 0.633607 0.647696 0.654279 0.660863 0.694466 0.711553 0.715867 0.725184 0.725619 0.739442 0.748942 0.759524 0.764358 0.765506 0.774011 0.790275 0.798049 0.814125 0.825122 0.846879 0.857440 0.876546 0.881706 0.894683 0.898598 0.915220 0.919112 0.927636 0.930057 0.931859 0.941733 0.957851 0.960591 0.970730 0.978745 0.989285 1.008093 1.035019 1.037525 1.069594 1.075956 1.090678 1.092601 1.095163 1.111333 1.117466 1.125380 1.137457 1.141422 1.146470 1.150581 1.157685 1.198098 1.228257 1.237495 1.252412 1.276280 1.363074 1.382460 1.439220 1.589900 1.643705 1.670201 1.768844 1.783052 1.797634 1.840282 1.841099 2.100366 2.113693 22.216324 22.249229 22.262071 22.417175 22.486720 22.495653 22.507262 22.521449 22.542087 22.578010 22.607085 22.654185 22.688994 22.734656 22.740270 22.769859 41.460394 41.473095 41.510264 41.554771 52.888107 52.895935 52.902862 52.909509 53.015389 53.024802 37.166946 37.166889 37.166944 37.166995 37.166857 37.166903 29.115774 29.115566 29.116596 29.116827 15.965743 15.965678 15.955705 15.955456 15.956081 15.956050 15.952808 15.952597 15.953356 15.952952 15.952618 15.952831 15.955542 15.955129 15.954444 15.954798 3.291906 3.291595 3.868382 3.874533 3.870392 3.873255 2.472002 2.499752 2.801880 2.813252 1.506916 1.563681 1.828152 1.886523 1.738990 1.776191 1.741194 2.288421 2.249113 2.044972 2.176992 1.420280 1.944909 1.910204 2.510762 2.379444 2.505372 2.305313 1.789772 1.671993 1.940501 1.980222 1.376957 1.674552 1.676920 1.627197 1.768813 1.563372 1.996077 1.759939 1.632062 3.031473 3.118142 1.725416 2.897465 2.961066 1.680971 1.847085 2.259910 2.500553 3.149628 3.147030 2.640133 2.520515 2.428242 3.509919 2.649459 3.510955 1.884011 2.142032 2.019834 1.540359 1.333256 2.233064 1.361211 2.448904 2.129694 2.282576 1.773179 1.333774 1.829195 1.646831 2.004843 1.835498 1.652959 2.870291 2.886364 3.011948 4.156423 3.020815 2.688446 3.548277 2.568806 1.328082 1.930978 2.078811 1.508306 1.737147 2.118271 1.651781 1.198099 1.435504 1.495511 1.721251 1.947863 1.949930 1.636250 1.811106 1.608772 1.972810 1.962279 1.619281 1.623006 1.329878 1.448139 1.551150 1.378660 1.487586 1.759828 1.480316 1.616915 2.018922 1.528035 1.631955 2.135775 1.695959 1.764655 2.062586 1.901456 1.811232 1.717354 2.085190 1.846109 1.906287 1.929870 1.638792 1.552418 1.879731 1.846615 2.049413 1.666677 1.532350 1.803548 1.638590 1.799060 1.916927 2.202980 2.044913 2.163776 1.907074 2.088880 2.333019 2.028081 2.123424 1.970887 2.238688 1.765053 2.664514 1.759540 1.891238 2.250481 1.908730 2.808256 2.112467 2.400494 2.277295 2.863351 2.742229 2.420535 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13104 0.86124 1.03279 0.90847 1.38424 1.17146 1.35303 0.48452 0.36620 0.45762 1.13104 0.86124 1.03191 0.91113 1.11376 1.40287 1.39019 0.33605 0.49822 0.48853 1.13104 0.86124 1.03217 0.91045 1.40987 1.25036 1.24819 0.49699 0.41556 0.40024 1.13104 0.86124 1.03223 0.91017 1.25390 1.39727 1.25697 0.40786 0.48868 0.41858 1.13104 0.86123 1.03226 0.91102 1.33995 1.17052 1.39638 0.46229 0.36387 0.49298 1.13104 0.86124 1.03271 0.90905 1.33388 1.39247 1.18211 0.45011 0.48792 0.37139 1.13241 0.85926 0.95100 0.90546 0.96225 1.25168 1.20149 0.16354 0.42627 0.41702 1.13241 0.85926 0.95032 0.90990 1.22731 0.98278 1.20213 0.43297 0.19468 0.38917 1.13254 0.85913 0.97709 0.86602 1.29114 1.03472 1.04705 0.42902 0.29529 0.29523 1.13253 0.85913 0.97615 0.86608 1.05328 1.26383 1.05841 0.29264 0.43549 0.29265 1.17435 0.81380 0.75651 0.44492 0.90812 0.91080 0.78906 -0.06206 -0.27644 0.13786 1.17435 0.81380 0.75582 0.44325 0.91106 0.90729 0.79120 -0.05628 -0.29675 0.14515 1.17430 0.81380 0.74950 0.47183 0.88871 0.91559 0.81343 -0.03130 -0.18003 0.17463 1.17430 0.81379 0.74780 0.49365 0.90481 0.88597 0.82778 -0.07655 -0.11609 0.16835 1.17437 0.81384 0.75201 0.61664 0.89827 0.94793 0.76441 0.17763 0.23042 0.21248 1.17438 0.81383 0.75281 0.61805 0.90233 0.95328 0.75278 0.15832 0.18845 0.21731 1.17438 0.81400 0.75440 0.55697 0.90332 0.92811 0.77981 0.09599 0.16976 0.22776 1.17439 0.81400 0.75464 0.55753 0.89447 0.94032 0.77577 0.08264 0.19230 0.22137 1.17461 0.81372 0.80333 0.28353 0.87632 0.78300 0.78489 0.07664 0.13111 0.11163 1.17463 0.81372 0.80245 0.28028 0.81920 0.83797 0.78107 0.13008 0.08542 0.08928 1.17443 0.81412 0.75716 0.53806 0.91506 0.91757 0.76690 0.08306 0.06680 0.19545 1.17442 0.81412 0.75679 0.53749 0.92560 0.90284 0.77230 0.15104 -0.02440 0.21967 1.17430 0.81418 0.74873 0.63303 0.70955 1.01426 0.90795 0.02754 0.21367 0.09440 1.17430 0.81417 0.74867 0.63265 0.88822 0.73616 1.00612 0.11103 0.02810 0.22045 1.17492 0.81384 0.83018 0.25604 0.75443 0.69837 0.82012 0.07833 0.07817 0.08137 1.17493 0.81385 0.83298 0.24092 0.77430 0.79484 0.70293 0.07906 0.07816 0.07710 0.51037 0.21322 0.50995 0.20831 0.51437 0.23272 0.51438 0.23165 0.51467 0.24636 0.51467 0.24621 0.49778 0.22257 0.50552 0.22086 0.50699 0.21938 0.49768 0.22533 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 F F F F F F O O O O 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 -0.150599 -0.164940 -0.156118 -0.157953 -0.161527 -0.151931 -0.270374 -0.280941 -0.227237 -0.230199 0.403086 0.411124 0.209553 0.176183 -0.588024 -0.531526 -0.404506 -0.407435 0.161218 0.185906 -0.228596 -0.229883 -0.337614 -0.359850 0.414241 0.430925 0.276410 0.281741 0.252910 0.253964 0.238963 0.239126 0.279655 0.273623 0.273634 0.276991 0.00000 1.54264354e+00 3.76828494e-01 -4.99301866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9210 0.9578 -1.2691 4.2311 -132.5295 -150.2901 -155.5678 20.5174 -9.9983 3.8124 13.5996 -4.1609 -9.4387 20.5174 -9.9983 3.8124 140.3234 62.2647 -46.4226 22.2017 0.5737 -11.9738 -5.1016 -24.8659 -33.1556 -10.7641 -6896.4548 -6313.9741 -794.8466 345.5238 -175.4501 301.7533 199.9743 200.1102 124.6382 -2068.4242 -1333.1863 -1191.5780 57.7546 70.0660 -8.0615 0 -1514.0326714 4.997E-9 5.691E-6 10.1109718,-3.0935489,-7.0174229,15.2541673,-7.4334921,2.8344299 C01 [X(C16H10F6O4)] 1.5426435 0.3768285 -0.4993019 @ -0.000004088 -0.000013086 0.000001341 0.000007046 -0.000000987 -0.000011895 0.000005318 -0.000016544 -0.000020036 -0.000001113 -0.000000295 0.000008580 -0.000000124 -0.000000459 0.000003178 -0.000001802 0.000001387 0.000005658 -0.000000854 0.000002285 -0.000006179 0.000007739 0.000007944 0.000003245 -0.000004265 -0.000003466 -0.000008351 -0.000003843 0.000007971 0.000002673 -0.000000915 0.000002526 0.000002955 -0.000002858 -0.000002784 0.000003908 0.000002279 -0.000009020 -0.000003191 -0.000003650 0.000001970 0.000001746 -0.000003214 0.000003778 -0.000001859 0.000003434 0.000002529 0.000001821 -0.000000348 0.000000787 0.000003744 0.000002956 0.000001360 0.000003583 -0.000011382 0.000004673 0.000003925 0.000005021 -0.000005916 -0.000003381 -0.000000873 0.000002394 0.000004504 0.000000858 -0.000000886 0.000007013 0.000003624 -0.000001517 -0.000005858 -0.000002977 -0.000013134 -0.000000645 -0.000002844 0.000026010 -0.000004168 0.000007930 0.000003404 -0.000008847 -0.000002002 0.000000478 -0.000000586 0.000001200 -0.000001260 0.000003563 -0.000001741 0.000001272 0.000001858 0.000002144 0.000000438 0.000006497 -0.000000105 0.000001423 0.000005563 0.000001840 0.000001200 0.000007665 -0.000001796 -0.000003774 -0.000001212 -0.000003950 -0.000000447 -0.000007538 0.000001891 -0.000000864 0.000001346 0.000001466 0.000000610 -0.000000621 370.1592191999998 AuxInfo=1/0/N:21,22,17,18,15,16,23,24,11,12,13,14,19,20,25,26,1,2,3,4,5,6,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,23.1,24.1/rA:36FFFFFFOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;;;s11;;s13;s11s13;s12s14;s11;s12;s7s9s13;s8s10s14;s17;s18s21;s7;s8;s1s2s3s23;s4s5s6s24;s15;s16;s17;s18;s21;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000275647 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H10F6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.1592191999998 0 1 AuxInfo=1/0/N:21,22,17,18,15,16,23,24,11,12,13,14,19,20,25,26,1,2,3,4,5,6,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,23.1,24.1/rA:36FFFFFFOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;;;s11;;s13;s11s13;s12s14;s11;s12;s7s9s13;s8s10s14;s17;s18s21;s7;s8;s1s2s3s23;s4s5s6s24;s15;s16;s17;s18;s21;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16558.inp" -scrdir="/scratch/" chk=000275647-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 000275647 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 19 19 19 19 19 19 16 16 16 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 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 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| 0.000079 0.000030 0.127992 0.028405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.832067e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2346.2642723672 280 664 280 96 96 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 36 36 36 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 0 370.1592191999998 AuxInfo=1/0/N:21,22,17,18,15,16,23,24,11,12,13,14,19,20,25,26,1,2,3,4,5,6,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,23.1,24.1/rA:36FFFFFFOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;;;s11;;s13;s11s13;s12s14;s11;s12;s7s9s13;s8s10s14;s17;s18s21;s7;s8;s1s2s3s23;s4s5s6s24;s15;s16;s17;s18;s21;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276119 0.000000 2.265814 2.271328 0.000000 9.226984 9.573668 7.821226 0.000000 9.427463 9.226608 7.774573 2.272054 0.000000 8.919239 9.058406 7.737281 2.264946 2.277202 0.000000 2.879950 3.670680 2.878440 6.829509 7.046083 6.194902 0.000000 6.415949 6.931520 5.267005 2.890892 3.681140 2.886753 3.951657 0.000000 3.948772 4.809585 4.908804 8.261178 8.508044 7.169905 2.340870 5.508612 0.000000 5.553009 5.682808 4.727301 4.761601 4.649730 3.592989 2.769261 2.341205 3.869772 0.000000 6.567238 8.202500 7.150572 7.080505 8.428806 6.664961 4.739264 5.059484 4.375999 5.161668 0.000000 7.109399 8.601714 7.252138 5.830028 7.387789 5.661711 5.015509 4.178835 5.180695 4.846140 1.448043 0.000000 4.747122 5.990834 5.080037 6.355493 7.131235 5.634983 2.388454 3.716122 2.445765 3.044593 2.468721 2.859460 0.000000 5.503422 6.547410 5.255195 4.922948 5.855198 4.379220 2.916927 2.392312 3.690991 2.455502 2.865066 2.470770 1.446326 0.000000 5.391280 6.933161 6.123704 7.268099 8.281373 6.620513 3.550359 4.840536 2.956668 4.389578 1.430739 2.476807 1.397572 2.459819 0.000000 6.620723 7.837619 6.376198 4.614693 6.031296 4.420999 4.240253 2.755886 4.873948 3.615663 2.478809 1.430054 2.457494 1.400345 2.827183 0.000000 7.486918 9.275176 8.325436 8.305880 9.765539 7.936455 5.980814 6.451349 5.317550 6.567166 1.432267 2.484366 3.784928 4.297074 2.504993 3.783590 0.000000 8.404200 9.960845 8.496483 6.103940 7.937691 6.219738 6.408619 5.062789 6.587646 6.076685 2.485031 1.432777 4.292025 3.785880 3.783199 2.502104 2.846327 0.000000 3.697592 4.706083 4.237459 7.161942 7.542364 6.280896 1.411337 4.352694 1.248926 3.005165 3.799132 4.347076 1.492324 2.589449 2.459722 3.847604 4.960973 5.778332 0.000000 5.630348 6.175066 4.848811 4.127372 4.604209 3.409056 2.885481 1.423162 4.148248 1.248628 4.344167 3.816289 2.557126 1.489269 3.821687 2.490710 5.774225 4.987845 3.056785 0.000000 8.694015 10.511905 9.393308 8.471234 10.154024 8.311924 7.153363 7.021621 6.664175 7.483788 2.455441 2.846084 4.924075 5.132713 3.774937 4.275700 1.397651 2.454697 6.219392 6.571245 0.000000 9.105643 10.822754 9.469783 7.470450 9.318632 7.541579 7.337442 6.423764 7.212647 7.272898 2.847119 2.455777 5.129354 4.926478 4.277391 3.772695 2.455698 1.397330 6.565043 6.239347 1.431675 0.000000 2.443711 2.400460 2.447086 7.805333 7.655025 7.053635 1.465128 5.022383 2.763033 3.510488 6.106498 6.464003 3.741866 4.313505 4.822456 5.670928 7.282804 7.866182 2.442117 4.009942 8.515207 8.772442 0.000000 7.129757 7.215598 5.618934 2.448331 2.407496 2.444335 4.768947 1.464735 6.432432 2.749770 6.485185 5.594389 4.976767 3.745284 6.192404 4.167869 7.882527 6.402163 5.358019 2.451780 8.439361 7.784029 5.530078 0.000000 1.408317 1.418504 1.410021 8.506738 8.424744 8.091260 2.423448 5.766907 3.926189 4.713764 6.879578 7.233675 4.719943 5.247961 5.670499 6.492804 7.980679 8.574209 3.566264 5.008660 9.177738 9.443018 1.522266 6.245178 0.000000 8.589933 8.686901 7.142964 1.411222 1.415326 1.409807 6.090846 2.436922 7.487219 3.743984 7.042963 5.975693 5.888212 4.549758 6.970379 4.627688 8.367678 6.535440 6.466045 3.432249 8.743186 7.919353 6.907533 1.526323 7.725646 0.000000 5.237478 6.850002 6.350775 8.323841 9.233324 7.583382 3.832389 5.812154 2.673252 5.086575 2.190267 3.472254 2.151260 3.448769 1.095639 3.922691 2.745515 4.670105 2.621768 4.699358 4.135808 4.928146 4.891457 7.117439 5.687989 7.958438 0.000000 7.345668 8.421909 6.802424 3.650107 5.296222 3.775069 4.934097 2.393623 5.811439 3.852577 3.470386 2.185959 3.447541 2.154627 3.920949 1.094130 4.665261 2.736243 4.736929 2.679152 4.919851 4.126353 6.314175 3.671243 7.097676 3.882624 5.016457 0.000000 7.399141 9.233241 8.515217 9.247522 10.589326 8.755394 6.167511 7.217120 5.173560 7.058710 2.186674 3.475057 4.130640 4.936520 2.737890 4.661825 1.095891 3.942218 5.053981 6.396211 2.169797 3.452963 7.344582 8.636287 8.013276 9.210994 2.521602 5.619391 0.000000 8.974841 10.420585 8.809009 5.416517 7.404824 5.797767 6.885402 4.875937 7.315260 6.231077 3.475274 2.186601 4.929635 4.128512 4.660014 2.732681 3.942214 1.095891 6.408310 5.090751 3.452428 2.169875 8.340945 6.094089 9.033138 6.040548 5.622583 2.509576 5.038104 0.000000 9.472649 11.361676 10.315644 9.514231 11.226410 9.359997 8.100969 8.116027 7.460224 8.538476 3.449731 3.941084 5.901733 6.204037 4.666180 5.370759 2.165173 3.439043 7.123179 7.651702 1.095098 2.188868 9.424306 9.533743 10.050193 9.817452 4.845699 5.996940 2.502691 4.348107 0.000000 10.127497 11.861874 10.437160 7.909288 9.875183 8.136590 8.384310 7.195740 8.306107 8.212708 3.942034 3.450272 6.200415 5.903554 5.372386 4.663496 3.439918 2.165239 7.647313 7.148012 2.189017 1.095019 9.828865 8.500332 10.471763 8.504209 6.005487 4.835412 4.348341 2.503553 2.509169 0.000000 2.713618 2.655570 3.382659 8.635928 8.464944 7.686914 2.122248 5.845249 2.277544 4.095055 6.249112 6.811482 3.971870 4.813794 4.864926 6.172347 7.310091 8.238889 2.497821 4.680239 8.620447 9.032137 1.104141 6.404241 2.159690 7.701483 4.712566 6.921898 7.223829 8.816414 9.464071 10.114402 0.000000 3.376505 2.668494 2.694239 7.415396 6.975087 6.561120 2.090225 4.808143 3.450458 3.135780 6.709825 6.895968 4.258180 4.552591 5.485794 5.927620 7.971889 8.278527 3.084930 3.886985 9.155815 9.291871 1.102535 5.034618 2.155783 6.387062 5.678680 6.427188 8.120209 8.645158 10.112601 10.327574 1.814483 0.000000 7.160894 7.214233 5.428161 2.685957 2.677021 3.373195 5.135312 2.082132 7.052607 3.575548 7.086290 6.171597 5.604334 4.404975 6.810319 4.776312 8.467179 6.918077 5.927893 3.217806 8.990449 8.297124 5.816052 1.100781 6.277839 2.153506 7.724300 4.239298 9.229167 6.555817 10.078321 8.975621 6.792242 5.329915 0.000000 6.859359 6.658741 5.334707 3.381341 2.654640 2.714672 4.472696 2.123473 6.055236 2.259733 6.812568 6.102632 4.997737 3.971558 6.311580 4.683893 8.236082 7.058015 5.102872 2.501850 8.929559 8.407197 5.001209 1.104154 5.830079 2.158644 7.137183 4.380655 8.892600 6.867635 10.021246 9.195115 5.822737 4.342913 1.817447 0.000000 C16H10F6O4 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 0 370.1592191999998 AuxInfo=1/0/N:21,22,17,18,15,16,23,24,11,12,13,14,19,20,25,26,1,2,3,4,5,6,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,23.1,24.1/rA:36FFFFFFOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;;;s11;;s13;s11s13;s12s14;s11;s12;s7s9s13;s8s10s14;s17;s18s21;s7;s8;s1s2s3s23;s4s5s6s24;s15;s16;s17;s18;s21;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1690633 0.1432039 0.0849643 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= 15576 NPrTT= 82386 LenC2= 12344 LenP2D= 38343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.43D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 262 263 263 263 263 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1513.58006452070 -1513.33803956744 0.242024953260 -1513.84281918523 -0.504779617793 -1513.93400845789 -0.091189272662 -1514.02684735280 -0.092838894909 -1514.03155416180 -0.004706808998 -1514.03229550107 -0.000741339270 -1514.03246294452 -0.000167443448 -1514.03249800454 -0.000035060021 -1514.03250402102 -0.000006016479 -1514.03268571932 -0.000181698298 -1514.03268894727 -0.000003227952 -1514.03268729221 0.000001655060 -1514.03268928186 -0.000001989652 -1514.03268933241 -0.000000050552 -1514.03268933425 -0.000000001839 -1514.03268933437 -0.000000000116 -1514.03268933436 0.000000000013 -1514.03268933 18 1.507421208796e+03 -8.256234749289e+03 2.888516578792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257638 IEndB= 257638 NGot= 402653184 MDV= 402490867 LenX= 402490867 LenY= 402412026 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652540 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= 670000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 6.17D+02 1.60D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.65D+02 1.83D+00. 108 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 9.44D-01 6.90D-02. 108 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 8.60D-04 2.77D-03. 101 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 2.44D-07 3.93D-05. 26 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 2.79D-11 3.87D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 7.12D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 562 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.141 56.029 248.120 41.931 -6.388 119.586 473.433 113.463 468.790 129.795 -22.533 242.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4780.400S 2018-03-20T06:56:47.000+01:00 -24.32265 -24.32181 -24.32039 -24.31612 -24.31549 -24.31429 -18.84065 -18.83485 -18.79266 -18.78764 -10.17029 -10.16501 -10.06223 -10.05795 -10.00685 -10.00034 -9.96232 -9.96069 -9.95151 -9.95096 -9.94554 -9.94518 -9.93791 -9.93743 -9.93683 -9.93680 -1.20794 -1.20165 -1.13160 -1.12990 -1.12497 -1.12377 -1.04142 -1.03612 -0.96707 -0.96185 -0.83368 -0.79125 -0.75680 -0.74766 -0.73601 -0.71512 -0.69557 -0.63880 -0.63444 -0.61009 -0.60370 -0.57359 -0.56434 -0.55873 -0.54009 -0.53534 -0.53417 -0.52899 -0.50945 -0.50493 -0.50275 -0.50117 -0.48695 -0.45418 -0.45119 -0.44642 -0.43704 -0.42669 -0.42290 -0.41592 -0.40905 -0.40621 -0.40562 -0.40121 -0.39982 -0.39965 -0.39919 -0.39468 -0.37956 -0.37696 -0.37316 -0.37155 -0.36865 -0.36615 -0.36452 -0.36102 -0.35810 -0.35464 -0.34206 -0.33626 -0.33255 -0.32377 -0.31986 -0.29416 -0.28994 -0.28152 -0.26516 -0.26176 -0.25279 -0.22982 -0.11762 -0.11232 -0.05908 -0.04338 -0.03688 -0.01888 -0.01166 0.02433 0.02785 0.03117 0.03369 0.03544 0.07408 0.08040 0.08528 0.08954 0.09368 0.09631 0.10290 0.10699 0.10978 0.11359 0.11752 0.12210 0.12987 0.14064 0.14984 0.17047 0.17656 0.18319 0.18498 0.18887 0.19593 0.20319 0.21583 0.22672 0.23284 0.23892 0.24837 0.24943 0.25203 0.25483 0.26001 0.26398 0.26677 0.27822 0.28146 0.28393 0.29867 0.30277 0.30645 0.31036 0.31602 0.32535 0.32596 0.33277 0.33975 0.34386 0.34671 0.34919 0.35223 0.35933 0.36715 0.37367 0.38268 0.38767 0.39308 0.39999 0.40235 0.40537 0.42134 0.42650 0.43505 0.44134 0.45023 0.45981 0.47326 0.47851 0.48330 0.52446 0.53083 0.54260 0.54685 0.56682 0.59691 0.59947 0.61214 0.62523 0.63361 0.64768 0.65431 0.66085 0.69446 0.71156 0.71587 0.72519 0.72563 0.73944 0.74895 0.75952 0.76436 0.76551 0.77405 0.79033 0.79804 0.81412 0.82515 0.84689 0.85746 0.87654 0.88173 0.89468 0.89860 0.91523 0.91912 0.92762 0.93007 0.93183 0.94174 0.95786 0.96061 0.97072 0.97874 0.98929 1.00809 1.03501 1.03754 1.06960 1.07596 1.09067 1.09261 1.09516 1.11135 1.11748 1.12539 1.13746 1.14141 1.14648 1.15060 1.15769 1.19809 1.22826 1.23750 1.25236 1.27631 1.36308 1.38246 1.43922 1.58990 1.64370 1.67023 1.76883 1.78305 1.79761 1.84025 1.84107 2.10035 2.11365 22.21632 22.24923 22.26207 22.41717 22.48672 22.49565 22.50727 22.52145 22.54208 22.57801 22.60708 22.65418 22.68899 22.73465 22.74026 22.76985 41.46040 41.47310 41.51026 41.55477 52.88810 52.89594 52.90286 52.90951 53.01538 53.02480 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 F F F F F F O O O O 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 -0.150615 -0.164942 -0.156106 -0.157939 -0.161532 -0.151958 -0.270372 -0.281015 -0.227276 -0.230198 0.403066 0.411066 0.209415 0.176099 -0.587991 -0.531385 -0.404518 -0.407439 0.161254 0.186103 -0.228573 -0.229905 -0.337532 -0.359776 0.414213 0.430889 0.276434 0.281716 0.252922 0.253978 0.238963 0.239140 0.279616 0.273599 0.273626 0.276970 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 23 24 25 26 F F F F F F O O O O C C C C C C C C C C C C C C C C -0.150615 -0.164942 -0.156106 -0.157939 -0.161532 -0.151958 -0.270372 -0.281015 -0.227276 -0.230198 0.403066 0.411066 0.209415 0.176099 -0.311557 -0.249669 -0.151595 -0.153461 0.161254 0.186103 0.010390 0.009235 0.215684 0.190820 0.414213 0.430889 0.00000 -1.33193202e+00 -9.06043546e-01 -4.19989430e-01 2.49140911e+02 5.60292698e+01 2.48120181e+02 4.19312507e+01 -6.38795181e+00 1.19585519e+02 -3.6398 0.0006 0.0008 0.0009 4.2154 6.7962 7.7078 16.1555 27.7650 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2078 16.1417 27.7578 30.1855 35.9155 41.3143 43.7400 71.5576 77.4600 96.8819 110.4645 139.8157 192.1045 200.0915 229.8390 231.7023 249.5063 263.3664 269.1993 288.1402 328.6195 334.8881 337.1154 353.3847 393.6941 403.5739 424.2142 461.7683 463.9914 478.1591 481.5685 492.0283 523.6687 563.1891 573.7159 583.6403 585.7945 607.5645 631.7917 645.5975 703.5684 725.5047 741.5501 762.3120 768.2603 769.9047 780.5452 791.8594 798.2587 872.5709 877.4156 905.2500 905.7178 926.1270 931.5256 951.0418 965.6998 980.3232 1002.7290 1012.6595 1024.0115 1025.7513 1031.5610 1055.7085 1112.0546 1112.8177 1127.0046 1177.7394 1180.0905 1207.2637 1217.4678 1225.2916 1253.2177 1254.9585 1264.8463 1271.1733 1283.2478 1324.3085 1363.4951 1365.7722 1407.5606 1431.6260 1438.0772 1442.6514 1453.2003 1465.1664 1506.0168 1574.8922 1595.3658 1630.9126 1645.6483 1647.1455 3032.9544 3039.8552 3107.3491 3121.9224 3131.2990 3136.7034 3147.4171 3152.0296 3164.1353 3169.4790 12.1651 9.5372 10.1858 9.9667 11.3587 11.8359 13.1472 5.1394 8.3971 6.4350 8.7726 7.3337 8.5200 6.7215 10.6756 9.7020 9.0604 6.4430 11.7970 8.3954 3.2810 3.3457 6.0476 7.7170 6.0602 4.9047 7.0556 6.9512 7.0615 9.4517 2.5985 7.8395 5.1242 7.5156 7.2352 10.1858 5.4950 7.7555 6.6840 7.1230 7.2591 6.5280 7.5391 5.1379 5.4361 1.4272 5.4528 2.6965 4.9567 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