Gaussian 09 GINC-KIMIK2032 CBGUSER 000149985 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.21339999999987 0 1 AuxInfo=1/0/N:21,20,15,19,17,16,12,11,14,18,9,10,8,6,4,7,3,13,2,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:33OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4s5;s6;s3;s8s9;s4;s6;s1s5;s7;s11s12;s8;s10;s13;s14s18;s16;s17s20;s9;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29591.inp" -scrdir="/scratch/" chk=000149985.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 000149985 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 21 13 33 3 4 6 5 9 7 11 7 13 8 12 14 10 16 10 22 17 15 23 15 24 18 19 25 26 20 27 21 28 19 29 30 21 31 32 1.3564 0.97 1.3852 1.3918 1.3956 1.4562 1.3809 1.456 1.381 1.4218 1.382 1.4342 1.4192 1.3821 1.4343 1.4107 1.411 1.0844 1.4033 1.401 1.0846 1.4124 1.087 1.3978 1.3978 1.0843 1.0874 1.3962 1.0875 1.3936 1.0886 1.4081 1.0877 1.0871 1.3888 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 4 2 2 5 2 2 7 3 3 7 2 2 8 4 4 5 6 6 10 3 3 10 8 8 9 4 4 15 6 6 15 1 1 5 7 7 19 11 11 12 8 8 20 10 10 21 13 13 19 14 14 18 16 16 21 17 17 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 4 6 6 5 9 9 7 11 11 7 13 13 8 12 12 5 14 14 10 16 16 10 22 22 9 17 17 15 23 23 15 24 24 5 18 18 19 25 25 12 26 26 20 27 27 21 28 28 19 29 29 18 30 30 21 31 31 20 32 32 108.5552 109.731 124.9139 125.3552 108.2625 119.3876 132.3499 108.0978 119.5691 132.3331 106.967 131.8838 121.1492 116.1373 114.1887 129.674 106.9418 131.8785 121.1797 119.3204 122.8495 117.8301 119.3044 121.5316 119.1555 120.9365 119.5494 119.5141 118.1029 121.6497 120.2474 121.4026 120.6232 117.9742 122.4353 119.8189 117.7458 117.7242 121.7993 120.4766 121.3814 119.4258 119.1927 121.5034 120.9027 117.5938 121.0498 120.5722 118.378 121.0962 119.9388 118.965 121.1049 119.5616 119.3335 120.1073 119.8822 120.0105 119.9599 119.9837 120.0563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 33 33 4 4 6 6 3 3 6 6 3 3 4 4 2 2 9 9 2 2 5 5 2 2 11 11 2 2 7 7 3 3 13 13 3 3 7 7 2 2 12 12 2 2 8 8 4 4 5 5 6 6 16 16 6 6 10 10 3 3 22 22 8 8 9 9 4 4 23 23 6 6 24 24 1 1 5 5 7 7 25 25 8 8 27 27 10 10 28 28 13 13 29 29 16 16 31 31 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 13 13 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 11 11 11 11 7 7 7 7 13 13 13 13 8 8 8 8 12 12 12 12 14 14 14 14 10 10 10 10 16 16 16 16 10 10 10 10 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 5 18 5 9 5 9 7 11 7 11 8 12 8 12 7 13 7 13 10 22 10 22 5 14 5 14 15 23 15 23 4 14 4 14 1 18 1 18 10 16 10 16 15 24 15 24 19 25 19 25 9 17 9 17 20 27 20 27 8 17 8 17 21 28 21 28 12 26 12 26 11 26 11 26 19 29 19 29 18 30 18 30 21 31 21 31 20 32 20 32 14 30 14 30 17 32 17 32 36.1071 -143.9141 0.0005 -179.977 179.9867 0.0093 0.0026 179.9683 -179.9835 -0.0178 0.0093 -179.9901 179.9935 -0.006 -0.0034 -179.9933 179.97 -0.0199 -0.0093 -178.9393 -179.9803 1.0897 -0.0047 179.9964 -179.9644 0.0368 0.0364 -179.9861 179.9923 -0.0302 0.0049 -179.9961 179.9961 -0.0049 -0.0272 179.9936 179.9841 0.0049 -0.0271 -179.9991 179.9723 0.0002 0.0102 -179.9943 -179.9892 0.0063 -179.9967 -0.0041 0.0046 179.9972 0.0279 -179.9673 -179.9987 0.0061 179.9759 -0.0282 0.0034 179.9994 -0.0091 179.9861 178.9466 -1.0582 -0.0103 179.9823 179.9945 -0.013 -0.0327 179.9795 179.9895 0.0017 0.009 179.9968 -179.9866 0.0012 -179.9848 0.0163 -0.005 179.9961 -0.0047 -179.9977 -179.9974 0.0096 -0.009 -179.9981 179.9949 0.0059 0.0048 179.9981 -179.9879 0.0054 0.005 179.9981 -179.996 -0.003 0.0049 -179.9885 179.9939 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 10154 LenP2D= 33776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.30D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.01398 0.01737 0.01769 0.01798 0.01877 0.01881 0.01890 0.01924 0.01956 0.01973 0.02005 0.02031 0.02040 0.02051 0.02069 0.02073 0.02080 0.02107 0.02126 0.02150 0.02164 0.02179 0.02185 0.02210 0.02215 0.02230 0.02267 0.02457 0.02649 0.10796 0.15638 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16016 0.16137 0.16159 0.19919 0.22003 0.22152 0.22224 0.22601 0.23338 0.23504 0.24066 0.24535 0.24771 0.24955 0.24976 0.25030 0.25198 0.33294 0.34482 0.34989 0.35089 0.35111 0.35128 0.35154 0.35185 0.35261 0.35303 0.35438 0.35454 0.35564 0.36975 0.38142 0.38808 0.39106 0.40487 0.41173 0.41235 0.42534 0.42883 0.43567 0.43858 0.44298 0.45037 0.45291 0.45659 0.45734 0.46580 0.46699 0.47523 0.47784 0.48130 0.48941 0.51971 0.53637 RFO step: Lambda=-5.37836364D-09. 1 2 3 0.00107637 0.00000197 0.00000000 0.00000199 0.00000026 0.00000026 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.65285 1.86676 2.74017 2.69779 2.66665 2.79973 2.62410 2.79784 2.64933 2.72903 2.66865 2.76836 2.70689 2.65542 2.74230 2.69236 2.74720 2.07628 2.70180 2.70208 2.06983 2.66283 2.06915 2.67952 2.68272 2.06829 2.07086 2.65184 2.06941 2.64650 2.07248 2.66565 2.06718 2.06981 2.68994 2.06996 2.06958 1.94222 1.93330 2.18081 2.16907 1.84972 2.05794 2.37552 1.86558 2.07275 2.34485 1.89161 2.31363 2.07795 2.04227 2.02554 2.21537 1.88456 2.28322 2.11540 2.06785 2.14623 2.06911 2.09722 2.15733 2.02863 2.12027 2.07528 2.08763 2.06352 2.12774 2.09193 2.10092 2.10628 2.07599 2.16179 2.02902 2.09238 2.06828 2.11444 2.10046 2.13456 2.07305 2.07557 2.11821 2.08479 2.08019 2.11676 2.07310 2.09332 2.09767 2.06715 2.11836 2.11468 2.09160 2.07691 2.09657 2.09441 2.09220 2.09044 2.09888 2.09386 -0.00146 3.14013 -0.00002 -3.14122 3.14121 0.00002 0.00018 -3.14143 -3.14106 0.00052 -0.00018 3.14140 3.14101 -0.00059 -0.00015 3.14102 3.14094 -0.00108 0.00001 3.14116 -3.14104 0.00011 -0.00027 3.14139 3.14134 -0.00018 -0.00007 3.14149 3.14150 -0.00012 0.00026 -3.14140 -3.14097 0.00056 -0.00022 3.14137 3.14090 -0.00069 0.00031 -3.14110 -3.14127 0.00050 0.00024 -3.14129 -3.14136 0.00029 3.14143 -0.00018 -0.00009 3.14149 -0.00031 3.14153 3.14112 -0.00023 3.14148 -0.00009 0.00006 -3.14150 0.00014 3.14149 -3.14104 0.00031 0.00022 -3.14154 -3.14113 0.00030 -0.00025 3.14144 3.14136 -0.00013 0.00017 -3.14153 -3.14149 0.00000 -3.14123 0.00023 0.00036 -3.14136 -0.00026 3.14146 3.14135 -0.00012 0.00013 -3.14151 -3.14149 0.00005 -0.00003 3.14149 -3.14146 0.00007 0.00012 3.14159 -3.14134 0.00013 -0.00014 3.14152 3.14150 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00016 -0.00005 0.00041 0.00020 0.00002 0.00003 -0.00002 -0.00001 2.65284 1.86675 2.74009 2.69777 2.66667 2.79973 2.62415 2.79783 2.64933 2.72907 2.66867 2.76833 2.70688 2.65541 2.74232 2.69236 2.74717 2.07627 2.70179 2.70208 2.06982 2.66284 2.06915 2.67949 2.68271 2.06828 2.07085 2.65185 2.06941 2.64651 2.07248 2.66565 2.06718 2.06980 2.68992 2.06996 2.06958 1.94219 1.93330 2.18081 2.16908 1.84976 2.05796 2.37546 1.86559 2.07276 2.34483 1.89157 2.31365 2.07797 2.04226 2.02553 2.21540 1.88456 2.28325 2.11538 2.06787 2.14621 2.06910 2.09721 2.15731 2.02866 2.12025 2.07528 2.08765 2.06351 2.12774 2.09194 2.10093 2.10628 2.07597 2.16178 2.02904 2.09237 2.06829 2.11445 2.10045 2.13456 2.07307 2.07555 2.11822 2.08480 2.08016 2.11676 2.07313 2.09330 2.09767 2.06723 2.11828 2.11469 2.09160 2.07689 2.09657 2.09441 2.09221 2.09044 2.09888 2.09387 -0.00700 3.13488 0.00023 -3.14068 3.14138 0.00047 0.00011 -3.14138 -3.14104 0.00066 -0.00032 3.14133 3.14077 -0.00077 -0.00049 3.14048 3.14023 -0.00199 -0.00042 3.14030 -3.14107 -0.00034 -0.00042 3.14095 3.14105 -0.00076 -0.00007 3.14146 -3.14153 0.00000 0.00057 -3.14083 -3.14050 0.00129 -0.00055 3.14074 3.14037 -0.00153 0.00015 -3.14108 -3.14151 0.00045 0.00032 -3.14123 -3.14121 0.00043 3.14158 -0.00004 -0.00026 3.14131 -0.00014 -3.14146 3.14111 -0.00021 3.14131 -0.00023 0.00009 -3.14146 0.00028 -3.14158 -3.14051 0.00081 0.00018 -3.14159 -3.14115 0.00026 -0.00034 3.14140 3.14131 -0.00014 0.00022 -3.14153 -3.14142 0.00002 -3.14110 0.00012 0.00077 -3.14119 -0.00053 3.14140 3.14108 -0.00017 0.00008 -3.14152 -3.14156 0.00003 -0.00001 3.14150 -3.14142 0.00009 0.00028 3.14154 -3.14093 0.00033 -0.00012 3.14155 3.14148 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.012629 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.606863e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 21 13 33 3 4 6 5 9 7 11 7 13 8 12 14 10 16 10 22 17 15 23 15 24 18 19 25 26 20 27 21 28 19 29 30 21 31 32 1.4038 0.9878 1.45 1.4276 1.4111 1.4816 1.3886 1.4806 1.402 1.4441 1.4122 1.465 1.4324 1.4052 1.4512 1.4247 1.4538 1.0987 1.4297 1.4299 1.0953 1.4091 1.0949 1.4179 1.4196 1.0945 1.0959 1.4033 1.0951 1.4005 1.0967 1.4106 1.0939 1.0953 1.4235 1.0954 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 3 3 4 2 2 5 2 2 7 3 3 7 2 2 8 4 4 5 6 6 10 3 3 10 8 8 9 4 4 15 6 6 15 1 1 5 7 7 19 11 11 12 8 8 20 10 10 21 13 13 19 14 14 18 16 16 21 17 17 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 4 6 6 5 9 9 7 11 11 7 13 13 8 12 12 5 14 14 10 16 16 10 22 22 9 17 17 15 23 23 15 24 24 5 18 18 19 25 25 12 26 26 20 27 27 21 28 28 19 29 29 18 30 30 21 31 31 20 32 32 111.2809 110.77 124.9511 124.2788 105.9813 117.9116 136.1071 106.8898 118.76 134.3501 108.3813 132.561 119.0576 117.0136 116.0552 126.9312 107.9775 130.8188 121.2037 118.4792 122.9697 118.551 120.1618 123.6062 116.232 121.4826 118.905 119.6124 118.2308 121.9104 119.8588 120.3736 120.681 118.9454 123.8613 116.2541 119.8847 118.504 121.1484 120.3476 122.3016 118.7769 118.9215 121.3647 119.4495 119.1859 121.2813 118.7801 119.9385 120.1879 118.4392 121.3729 121.1621 119.8396 118.9983 120.1245 120.0011 119.8745 119.7736 120.2571 119.9693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 33 33 4 4 6 6 3 3 6 6 3 3 4 4 2 2 9 9 2 2 5 5 2 2 11 11 2 2 7 7 3 3 13 13 3 3 7 7 2 2 12 12 2 2 8 8 4 4 5 5 6 6 16 16 6 6 10 10 3 3 22 22 8 8 9 9 4 4 23 23 6 6 24 24 1 1 5 5 7 7 25 25 8 8 27 27 10 10 28 28 13 13 29 29 16 16 31 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 13 13 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 11 11 11 11 7 7 7 7 13 13 13 13 8 8 8 8 12 12 12 12 14 14 14 14 10 10 10 10 16 16 16 16 10 10 10 10 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 5 18 5 9 5 9 7 11 7 11 8 12 8 12 7 13 7 13 10 22 10 22 5 14 5 14 15 23 15 23 4 14 4 14 1 18 1 18 10 16 10 16 15 24 15 24 19 25 19 25 9 17 9 17 20 27 20 27 8 17 8 17 21 28 21 28 12 26 12 26 11 26 11 26 19 29 19 29 18 30 18 30 21 31 21 31 20 32 20 32 14 30 14 30 17 32 17 -0.0838 179.9163 -0.0013 -179.9787 179.9782 0.0009 0.0102 -179.9906 -179.9695 0.0297 -0.0102 179.9891 179.9666 -0.034 -0.0084 179.9669 179.9627 -0.062 0.0004 179.9751 -179.9682 0.0066 -0.0153 179.9885 179.9857 -0.0105 -0.0042 179.9943 -180.0053 -0.0068 0.0147 -179.9887 -179.9645 0.0321 -0.0126 179.9873 179.9606 -0.0395 0.018 -179.9718 -179.9813 0.0289 0.0139 -179.9824 -179.9868 0.0169 179.9907 -0.0101 -0.005 179.9942 -0.0176 -180.0035 179.9726 -0.0133 179.9934 -0.005 0.0037 -179.9948 0.0082 -180.006 -179.9683 0.0175 0.0124 -179.9969 -179.9737 0.0169 -0.0145 179.9913 179.9869 -0.0073 0.0095 -179.9963 -179.9941 0.0001 -179.9793 0.0134 0.0208 -179.9865 -0.0146 179.9925 179.9862 -0.0067 0.0072 -179.9955 -179.9943 0.003 -0.0017 179.9943 -179.9922 0.0037 0.0069 179.9999 -179.9856 0.0074 -0.0083 179.9957 179.9944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.21339999999987 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-3.1062 14.1542 -10.8750 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 0 256.21339999999987 AuxInfo=1/0/N:21,20,15,19,17,16,12,11,14,18,9,10,8,6,4,7,3,13,2,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:33OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4s5;s6;s3;s8s9;s4;s6;s1s5;s7;s11s12;s8;s10;s13;s14s18;s16;s17s20;s9;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.551092 0.000000 3.197334 1.450034 0.000000 4.848340 1.427607 2.368298 0.000000 2.484799 2.341058 1.481552 2.365888 0.000000 5.733962 1.411130 2.537384 2.509703 3.710864 0.000000 3.779050 2.336295 2.372746 1.480555 1.444142 3.702211 0.000000 5.869363 2.452604 2.909546 3.804177 4.349631 1.464953 4.754449 0.000000 3.426088 2.432274 1.388614 3.654617 2.662403 2.909313 3.751471 2.534313 0.000000 4.867413 2.797925 2.463784 4.217128 3.920747 2.505867 4.747196 1.451161 1.453756 0.000000 6.238819 2.435063 3.677856 1.401964 3.754031 2.897614 2.656977 4.357199 4.853575 5.131403 0.000000 6.956381 2.412221 3.790777 2.846380 4.714417 1.432423 4.292591 2.592225 4.333499 3.868477 2.486670 0.000000 1.403830 3.737341 2.649443 3.698168 1.412190 5.075557 2.461881 5.550222 3.438282 4.858682 5.043045 6.124636 0.000000 4.259576 3.717520 3.710397 2.624206 2.482495 5.043693 1.405188 6.152972 5.055027 6.131638 3.379662 5.454942 2.858217 0.000000 7.150041 2.765228 4.206411 2.430340 4.715431 2.465484 3.881772 3.853305 5.098223 4.961882 1.429881 1.409109 6.096458 4.774785 0.000000 7.221231 3.783660 4.332333 5.039856 5.773747 2.539218 6.116093 1.424737 3.816536 2.472257 5.336816 3.101376 6.967143 7.500979 4.505811 0.000000 5.589948 4.227655 3.760179 5.645734 5.144473 3.810259 6.107603 2.481071 2.492311 1.429731 6.542419 5.068447 5.879420 7.468969 6.272457 2.823174 0.000000 2.396316 4.723329 3.889036 4.280446 2.449540 6.124553 2.820284 6.789853 4.826450 6.220813 5.454663 6.990298 1.417939 2.465283 6.700139 8.214573 7.287420 0.000000 3.700644 4.708456 4.289044 3.861702 2.830877 6.104797 2.427731 7.035166 5.477737 6.746970 4.772215 6.704344 2.451904 1.419633 6.141706 8.437172 7.968028 1.410600 0.000000 7.701005 4.916885 5.159082 6.262475 6.640130 3.822039 7.197552 2.465833 4.303194 2.849723 6.685990 4.503723 7.686653 8.601040 5.906102 1.403292 2.442820 9.020110 9.412793 0.000000 6.985009 5.097907 4.929611 6.519572 6.375680 4.323706 7.195558 2.859285 3.784495 2.466734 7.207340 5.329548 7.215432 8.588510 6.671049 2.449589 1.400467 8.610548 9.205839 1.423455 0.000000 2.933927 3.461601 2.196436 4.563001 3.066447 4.005782 4.378659 3.495341 1.098722 2.175455 5.839538 5.431773 3.393041 5.548786 6.175019 4.647472 2.658364 4.807856 5.706878 4.875149 4.056719 0.000000 6.781932 3.446044 4.556343 2.188284 4.340116 3.992479 3.018658 5.452502 5.815957 6.195750 1.095305 3.467951 5.480204 3.276295 2.191738 6.411565 7.614554 5.620645 4.691345 7.770957 8.301774 6.749650 0.000000 7.913948 3.420303 4.719402 3.940593 5.753405 2.202576 5.386545 2.880497 5.051505 4.306783 3.464361 1.094946 7.156516 6.543789 2.162856 2.851176 5.301081 8.066736 7.799281 4.207588 5.271622 6.130580 4.349173 0.000000 5.353554 4.262384 4.553778 2.944851 3.480363 5.454548 2.182545 6.709148 5.934006 6.883916 3.233731 5.589049 3.952664 1.094490 4.661434 7.981669 8.267985 3.454426 2.187085 9.174960 9.303391 6.523766 2.780414 6.639437 0.000000 8.211782 3.861061 5.301552 3.418865 5.755859 3.451303 4.810467 4.748091 6.177825 5.955963 2.180389 2.163339 7.115241 5.535422 1.095850 5.181864 7.213499 7.624134 6.941077 6.579207 7.483557 7.260265 2.502759 2.469002 5.237496 0.000000 8.044731 4.165874 4.998325 5.230010 6.361478 2.774072 6.476276 2.182488 4.709819 3.467468 5.234235 2.787619 7.645278 7.809879 4.165028 1.095084 3.918161 8.808633 8.873321 2.160367 3.437388 5.622097 6.250482 2.176926 8.152745 4.638913 0.000000 5.234801 4.851361 4.076898 6.218013 5.298157 4.683986 6.444563 3.471500 2.693145 2.180993 7.255356 6.018104 5.780142 7.737079 7.142814 3.919882 1.096710 7.196316 8.047341 3.438810 2.167287 2.389342 8.294860 6.336378 8.627108 8.129929 5.014869 0.000000 2.577057 5.751165 4.797775 5.371276 3.429699 7.138079 3.914117 7.705966 5.571486 7.008182 6.546030 8.056269 2.164375 3.462192 7.793231 9.126057 7.958711 1.093905 2.189310 9.845144 9.321906 5.366393 6.681171 9.125645 4.365734 8.717241 9.776232 7.736604 0.000000 4.560775 5.744456 5.382954 4.786836 3.926029 7.124776 3.423195 8.105126 6.569177 7.841975 5.530628 7.628977 3.437289 2.182292 6.942520 9.498704 9.060488 2.165055 1.095294 10.496886 10.301133 6.765157 5.264241 8.720360 2.517614 7.650691 9.898600 9.120732 2.511190 0.000000 8.792707 5.898866 6.232377 7.197376 7.711147 4.706096 8.209515 3.455103 5.398516 3.945097 7.491144 5.164752 8.777695 9.607668 6.571201 2.169393 3.433453 10.104065 10.464195 1.095378 2.186178 5.949624 8.555905 4.661240 10.132837 7.116871 2.485022 4.341588 10.937617 11.543071 0.000000 7.662428 6.163779 5.894177 7.589413 7.305165 5.418875 8.205580 3.954434 4.660715 3.458460 8.301111 6.404833 8.038769 9.586952 7.757386 3.439631 2.169417 9.450492 10.132627 2.187033 1.095173 4.740284 9.395208 6.288939 10.336880 8.551019 4.337073 2.499644 10.093880 11.226103 2.516143 0.000000 0.987845 4.217479 2.776709 4.800709 2.561652 5.240395 3.990437 5.167269 2.647846 4.041503 6.200753 6.557834 1.988266 4.748841 6.939302 6.462553 4.650369 3.242785 4.433435 6.836428 6.050041 1.994690 6.881297 7.442853 5.832405 8.026996 7.348989 4.252244 3.550302 5.377777 7.920704 6.694395 0.000000 0.5793003 0.2412204 0.1703053 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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 10116 LenP2D= 33459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.12D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -843.184305136829 -843.280574712070 -0.096269575241 -843.428616248583 -0.148041536513 -843.432888196369 -0.004271947786 -843.446736256639 -0.013848060270 -843.448214998895 -0.001478742256 -843.448257442288 -0.000042443393 -843.448272936455 -0.000015494167 -843.448274017706 -0.000001081251 -843.448302583649 -0.000028565943 -843.448302799165 -0.000000215517 -843.448302792828 0.000000006337 -843.448302966610 -0.000000173782 -843.448302974700 -0.000000008090 -843.448302975067 -0.000000000367 -843.448302975153 -0.000000000086 -843.448302975131 0.000000000023 -843.448302975133 -0.000000000003 -843.448302975 18 8.406665795739e+02 -4.938418817647e+03 1.765796942678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.03991012e-01 -3.70575970e-01 -3.57044183e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003006396 0.034926297 0.002953068 0.014402568 -0.019160122 -0.000111723 -0.002040347 0.050954603 -0.000445539 -0.018303664 -0.016719238 0.000001300 0.010203161 -0.009442013 0.000484135 -0.009265243 -0.011149986 0.000014625 0.004399492 0.000512915 -0.000758906 0.015325491 -0.003098487 -0.000180703 -0.021922865 0.004199359 -0.000081312 0.006277316 -0.002549551 -0.000220899 -0.012144205 -0.008191158 0.000117564 0.005782048 -0.010462797 0.000000601 -0.017493951 -0.020921198 -0.000110374 -0.007142775 -0.010826019 -0.000001266 0.018838755 -0.000433474 -0.000024485 0.007548207 -0.005110660 0.000030132 0.014291824 0.011393216 -0.000038522 -0.019030324 0.001893929 0.002350547 -0.007227104 0.008010629 0.001406461 0.006990759 -0.019227869 0.000000162 -0.002242675 0.021785157 -0.000042007 0.002021036 0.008446338 0.001619296 -0.005790243 -0.004645939 0.000012797 0.005791387 -0.002411520 0.000030746 -0.002359415 -0.006646077 -0.000104668 0.001725766 -0.005212660 -0.000014435 -0.001459853 -0.006181718 0.000015281 -0.004408153 0.004214752 0.000114986 -0.001052774 0.005450206 -0.000318644 -0.005755522 0.000613284 -0.000141624 0.005930998 -0.002209924 0.000007134 0.004284016 0.004745475 0.000021405 0.016832684 0.007454252 -0.006585133 0.050954603 0.010311894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.468220428230 -843.468249471038 -0.000029042808 -843.468297735741 -0.000048264703 -843.468297744492 -0.000000008751 -843.468297931708 -0.000000187216 -843.468298075959 -0.000000144251 -843.468298088421 -0.000000012462 -843.468298088681 -0.000000000260 -843.468298088765 -0.000000000084 -843.468298088795 -0.000000000030 -843.468298088768 0.000000000026 -843.468298089 11 8.391883683508e+02 -4.884443429496e+03 1.739654503914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13230 0.85942 0.94955 0.89293 1.07305 1.07161 1.31010 0.27736 0.32998 0.52836 1.17426 0.81360 0.74480 0.51725 0.93619 0.91066 0.79088 0.05440 0.42140 0.23244 1.17432 0.81365 0.75262 0.41383 0.91181 0.92641 0.77567 -0.21480 -0.19697 0.20995 1.17433 0.81370 0.75401 0.42242 0.90616 0.93490 0.77490 -0.13532 -0.13010 0.21344 1.17425 0.81377 0.74080 0.46602 0.89233 0.91356 0.83190 -0.05257 0.01534 0.25807 1.17431 0.81372 0.75122 0.45799 0.92362 0.92216 0.77406 -0.22985 -0.20764 0.20935 1.17435 0.81372 0.75288 0.45484 0.93120 0.89440 0.77821 -0.10809 -0.23362 0.22005 1.17434 0.81375 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0.75098 0.14245 -0.02069 0.24590 1.17440 0.81413 0.75365 0.53851 0.93193 0.92273 0.75300 0.07024 0.04697 0.24351 0.51985 0.26700 0.51577 0.23376 0.51735 0.25411 0.51614 0.23074 0.51583 0.26010 0.51799 0.25053 0.51719 0.23725 0.51077 0.23817 0.51569 0.25476 0.51580 0.25330 0.51590 0.25212 0.48532 0.15430 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.424665 -0.595884 0.433510 0.271573 -0.053473 0.411044 0.322054 0.257710 -0.741222 0.511464 -0.429553 -0.426424 0.168253 -0.485937 -0.226067 -0.378818 -0.488691 -0.371382 -0.200389 -0.254287 -0.249059 0.213152 0.250475 0.228531 0.253117 0.224070 0.231477 0.245563 0.251053 0.229555 0.230900 0.231975 0.360374 0.00000 6.91567897e-01 -3.69497096e-01 6.98710944e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7578 -0.9392 0.0178 1.9930 -104.4267 -106.2147 -129.3931 6.9134 -0.0407 -0.2308 8.9182 7.1301 -16.0483 6.9134 -0.0407 -0.2308 18.3062 -32.1965 6.3556 31.0470 -22.2875 1.9809 -2.1960 1.3423 2.2979 -0.5914 -4962.6908 -2228.5156 -144.6523 78.8579 -5.9517 143.6085 10.5851 -8.8901 15.1576 -1286.7002 -1100.9807 -474.5497 2.7809 -4.5516 -0.8213 0 -843.4682981 2.807E-9 8.279E-6 6.6304449,5.301059,-11.9315038,5.1399521,-0.0302393,-0.1715929 C01 [X(C20H12O1)] 0.6915679 -0.3694971 0.0069871 @ -0.000004454 -0.000005279 -0.000008080 -0.000014620 0.000019638 -0.000013761 0.000002264 -0.000045012 -0.000017530 0.000006908 0.000005137 -0.000012967 -0.000003298 0.000006678 0.000016171 0.000018479 -0.000001164 0.000003364 0.000000155 -0.000015834 0.000013218 -0.000006082 -0.000005038 0.000006155 0.000014780 0.000021013 0.000004764 -0.000006255 0.000011921 -0.000000383 0.000003509 -0.000004472 0.000002424 0.000001142 0.000005454 0.000000038 -0.000011685 0.000011484 -0.000000097 0.000001239 0.000000793 -0.000004845 -0.000002596 -0.000001491 0.000001764 -0.000006019 0.000002092 -0.000003270 -0.000007793 -0.000000583 0.000001179 0.000010711 0.000000507 0.000001471 -0.000000026 -0.000006487 -0.000001010 0.000002566 0.000010722 0.000000797 0.000004613 -0.000001534 -0.000000184 -0.000006215 -0.000005069 0.000005495 0.000003171 -0.000000579 -0.000000899 0.000002680 0.000000190 -0.000001205 0.000000192 -0.000002805 -0.000000683 0.000005835 0.000000959 -0.000002183 0.000002480 0.000003219 -0.000002186 -0.000000982 0.000002049 0.000000775 -0.000007663 -0.000007408 0.000002383 0.000000451 -0.000003488 0.000001312 -0.000000857 0.000003629 -0.000000606 -0.000003132 0.000004877 0.000000933 0.000000502 -0.000004123 0.000007646 256.21339999999987 AuxInfo=1/0/N:21,20,15,19,17,16,12,11,14,18,9,10,8,6,4,7,3,13,2,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:33OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4s5;s6;s3;s8s9;s4;s6;s1s5;s7;s11s12;s8;s10;s13;s14s18;s16;s17s20;s9;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000149985 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C20H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:21,20,15,19,17,16,12,11,14,18,9,10,8,6,4,7,3,13,2,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:33OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4s5;s6;s3;s8s9;s4;s6;s1s5;s7;s11s12;s8;s10;s13;s14s18;s16;s17s20;s9;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30316.inp" -scrdir="/scratch/" chk=000149985-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 000149985 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000090 0.000025 0.006452 0.001263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.823007e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1462.1322118966 234 552 234 70 70 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 33 33 33 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 0 256.21339999999987 AuxInfo=1/0/N:21,20,15,19,17,16,12,11,14,18,9,10,8,6,4,7,3,13,2,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:33OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4s5;s6;s3;s8s9;s4;s6;s1s5;s7;s11s12;s8;s10;s13;s14s18;s16;s17s20;s9;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.551092 0.000000 3.197335 1.450034 0.000000 4.848341 1.427607 2.368298 0.000000 2.484800 2.341058 1.481552 2.365888 0.000000 5.733962 1.411130 2.537384 2.509703 3.710863 0.000000 3.779051 2.336296 2.372746 1.480556 1.444142 3.702212 0.000000 5.869364 2.452604 2.909546 3.804177 4.349631 1.464953 4.754449 0.000000 3.426088 2.432273 1.388615 3.654617 2.662402 2.909313 3.751471 2.534313 0.000000 4.867414 2.797924 2.463784 4.217128 3.920747 2.505867 4.747197 1.451161 1.453756 0.000000 6.238820 2.435064 3.677856 1.401964 3.754030 2.897615 2.656977 4.357199 4.853575 5.131404 0.000000 6.956382 2.412222 3.790777 2.846380 4.714417 1.432423 4.292592 2.592225 4.333499 3.868477 2.486671 0.000000 1.403830 3.737340 2.649442 3.698168 1.412191 5.075557 2.461881 5.550222 3.438281 4.858682 5.043046 6.124636 0.000000 4.259577 3.717521 3.710397 2.624206 2.482495 5.043694 1.405188 6.152972 5.055027 6.131639 3.379662 5.454943 2.858218 0.000000 7.150042 2.765228 4.206411 2.430340 4.715431 2.465485 3.881772 3.853304 5.098223 4.961882 1.429881 1.409109 6.096458 4.774785 0.000000 7.221231 3.783660 4.332333 5.039856 5.773747 2.539218 6.116094 1.424738 3.816536 2.472257 5.336816 3.101376 6.967143 7.500980 4.505811 0.000000 5.589948 4.227654 3.760179 5.645734 5.144473 3.810259 6.107603 2.481071 2.492311 1.429730 6.542420 5.068447 5.879419 7.468969 6.272457 2.823174 0.000000 2.396316 4.723329 3.889035 4.280446 2.449540 6.124552 2.820283 6.789852 4.826449 6.220814 5.454663 6.990298 1.417939 2.465283 6.700139 8.214573 7.287420 0.000000 3.700644 4.708456 4.289043 3.861703 2.830877 6.104797 2.427730 7.035165 5.477737 6.746970 4.772215 6.704344 2.451904 1.419634 6.141706 8.437173 7.968028 1.410600 0.000000 7.701006 4.916884 5.159082 6.262475 6.640130 3.822039 7.197553 2.465833 4.303194 2.849723 6.685990 4.503723 7.686653 8.601041 5.906102 1.403292 2.442820 9.020109 9.412793 0.000000 6.985010 5.097907 4.929611 6.519573 6.375680 4.323707 7.195559 2.859286 3.784496 2.466734 7.207341 5.329549 7.215432 8.588511 6.671049 2.449590 1.400467 8.610548 9.205840 1.423455 0.000000 2.933927 3.461601 2.196437 4.563001 3.066447 4.005782 4.378659 3.495341 1.098722 2.175456 5.839538 5.431773 3.393040 5.548787 6.175020 4.647473 2.658365 4.807855 5.706878 4.875149 4.056720 0.000000 6.781932 3.446044 4.556343 2.188284 4.340116 3.992480 3.018658 5.452502 5.815957 6.195751 1.095305 3.467952 5.480205 3.276295 2.191738 6.411565 7.614554 5.620645 4.691345 7.770958 8.301775 6.749651 0.000000 7.913949 3.420303 4.719402 3.940592 5.753405 2.202576 5.386546 2.880496 5.051505 4.306782 3.464362 1.094945 7.156516 6.543789 2.162856 2.851176 5.301081 8.066736 7.799281 4.207588 5.271622 6.130580 4.349173 0.000000 5.353555 4.262384 4.553778 2.944851 3.480363 5.454548 2.182545 6.709147 5.934006 6.883916 3.233730 5.589049 3.952664 1.094489 4.661433 7.981669 8.267985 3.454427 2.187086 9.174960 9.303391 6.523766 2.780413 6.639437 0.000000 8.211782 3.861061 5.301552 3.418864 5.755858 3.451303 4.810467 4.748091 6.177824 5.955962 2.180389 2.163339 7.115241 5.535422 1.095850 5.181864 7.213499 7.624134 6.941077 6.579207 7.483557 7.260265 2.502759 2.469003 5.237495 0.000000 8.044731 4.165874 4.998325 5.230010 6.361478 2.774072 6.476276 2.182488 4.709818 3.467467 5.234236 2.787618 7.645277 7.809879 4.165028 1.095084 3.918160 8.808633 8.873321 2.160367 3.437388 5.622098 6.250482 2.176926 8.152744 4.638913 0.000000 5.234801 4.851361 4.076899 6.218013 5.298157 4.683986 6.444564 3.471500 2.693145 2.180993 7.255357 6.018104 5.780142 7.737080 7.142814 3.919882 1.096710 7.196316 8.047341 3.438810 2.167287 2.389343 8.294861 6.336378 8.627109 8.129929 5.014869 0.000000 2.577057 5.751165 4.797774 5.371276 3.429699 7.138079 3.914117 7.705966 5.571485 7.008183 6.546030 8.056269 2.164375 3.462192 7.793231 9.126057 7.958711 1.093906 2.189310 9.845144 9.321906 5.366392 6.681171 9.125645 4.365735 8.717241 9.776231 7.736605 0.000000 4.560775 5.744456 5.382954 4.786836 3.926029 7.124775 3.423194 8.105126 6.569176 7.841975 5.530628 7.628977 3.437289 2.182291 6.942520 9.498704 9.060488 2.165056 1.095294 10.496886 10.301133 6.765156 5.264240 8.720359 2.517614 7.650690 9.898599 9.120732 2.511190 0.000000 8.792708 5.898867 6.232377 7.197377 7.711147 4.706096 8.209516 3.455104 5.398517 3.945097 7.491145 5.164753 8.777695 9.607668 6.571201 2.169394 3.433453 10.104065 10.464196 1.095378 2.186179 5.949625 8.555905 4.661241 10.132838 7.116872 2.485022 4.341589 10.937617 11.543071 0.000000 7.662429 6.163779 5.894177 7.589413 7.305165 5.418874 8.205580 3.954434 4.660715 3.458460 8.301111 6.404833 8.038769 9.586953 7.757386 3.439630 2.169418 9.450492 10.132627 2.187032 1.095173 4.740285 9.395208 6.288939 10.336881 8.551019 4.337072 2.499644 10.093880 11.226104 2.516143 0.000000 0.987845 4.217479 2.776709 4.800709 2.561652 5.240395 3.990437 5.167269 2.647846 4.041503 6.200753 6.557833 1.988266 4.748842 6.939302 6.462553 4.650369 3.242785 4.433434 6.836427 6.050041 1.994689 6.881297 7.442853 5.832406 8.026995 7.348989 4.252244 3.550302 5.377777 7.920705 6.694395 0.000000 C20H12O 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 0 256.21339999999987 AuxInfo=1/0/N:21,20,15,19,17,16,12,11,14,18,9,10,8,6,4,7,3,13,2,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:33OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4s5;s6;s3;s8s9;s4;s6;s1s5;s7;s11s12;s8;s10;s13;s14s18;s16;s17s20;s9;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5793003 0.2412204 0.1703053 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= 11325 NPrTT= 59130 LenC2= 10116 LenP2D= 33459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.12D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -843.229145371356 -843.316173902877 -0.087028531521 -843.439365089673 -0.123191186796 -843.448674948072 -0.009309858399 -843.466472918499 -0.017797970426 -843.468256198613 -0.001783280115 -843.468286748219 -0.000030549606 -843.468306347404 -0.000019599185 -843.468307683570 -0.000001336166 -843.468316785184 -0.000009101614 -843.468316802020 -0.000000016836 -843.468316963116 -0.000000161096 -843.468317100391 -0.000000137275 -843.468317117355 -0.000000016964 -843.468317117930 -0.000000000574 -843.468317117952 -0.000000000022 -843.468317117954 -0.000000000002 -843.468317118 17 8.391882353635e+02 -4.884443007646e+03 1.739654243268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499992. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 1.54D+03 2.96D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.02D+02 1.81D+00. 99 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.77D+00 1.20D-01. 99 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 8.74D-04 2.49D-03. 86 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.62D-07 3.10D-05. 18 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.58D-11 3.09D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 8.32D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 502 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.668 -13.778 265.942 -0.011 0.002 80.968 854.866 -42.454 633.779 -0.030 0.022 124.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2963.500S 2017-07-24T12:52:52.000+02:00 -18.79820 -9.97366 -9.92915 -9.92841 -9.92750 -9.92621 -9.92451 -9.91916 -9.91832 -9.91769 -9.91619 -9.91562 -9.91519 -9.91479 -9.91473 -9.91439 -9.91395 -9.91200 -9.90825 -9.90608 -9.90591 -0.97618 -0.82695 -0.79403 -0.77157 -0.74833 -0.72657 -0.70503 -0.68565 -0.66396 -0.65805 -0.65723 -0.59384 -0.58751 -0.56019 -0.55353 -0.54966 -0.52170 -0.49652 -0.48691 -0.46704 -0.44967 -0.44788 -0.43699 -0.42441 -0.40727 -0.39662 -0.39063 -0.38652 -0.38353 -0.38067 -0.37447 -0.36167 -0.35701 -0.34143 -0.33591 -0.33356 -0.32767 -0.31528 -0.30544 -0.30248 -0.29685 -0.29308 -0.29182 -0.26690 -0.25263 -0.22554 -0.21145 -0.20260 -0.19044 -0.09844 -0.07273 -0.04092 -0.03233 -0.02185 0.01031 0.01525 0.02978 0.08474 0.08528 0.09390 0.09706 0.10383 0.11418 0.12407 0.12782 0.13085 0.13394 0.14807 0.15246 0.15561 0.15947 0.18184 0.18488 0.18986 0.19840 0.20584 0.20707 0.22375 0.22662 0.23175 0.23652 0.24216 0.24711 0.24858 0.25949 0.26213 0.26956 0.27144 0.27708 0.28970 0.29539 0.30008 0.30805 0.31445 0.31485 0.32702 0.32818 0.32960 0.33754 0.33908 0.34797 0.35498 0.35853 0.36255 0.36692 0.36875 0.36891 0.37199 0.37553 0.38284 0.38661 0.39770 0.40055 0.40300 0.40944 0.41735 0.42096 0.42175 0.42462 0.43074 0.43648 0.45342 0.45451 0.45938 0.46253 0.48826 0.49337 0.50581 0.51856 0.52277 0.53696 0.54241 0.56641 0.57529 0.57640 0.58590 0.59158 0.59487 0.60249 0.61821 0.62295 0.62980 0.63503 0.63786 0.66276 0.67833 0.69851 0.70968 0.71258 0.72404 0.74923 0.76078 0.81558 0.81967 0.85042 0.86071 0.88768 0.91076 0.92546 0.93696 0.94327 0.95933 0.96319 0.97419 0.97655 0.99057 0.99785 1.01008 1.02704 1.03293 1.06258 1.11417 1.12353 1.13829 1.15051 1.15808 1.15868 1.17669 1.20727 1.22053 1.23322 1.24021 1.24441 1.26756 1.28392 1.29939 1.37384 1.40665 1.42696 1.44477 1.49051 1.73656 22.22438 22.43332 22.46927 22.50515 22.55897 22.56590 22.58524 22.61444 22.62502 22.63392 22.66591 22.68148 22.71527 22.72231 22.73436 22.76105 22.77517 22.79315 22.81358 22.84070 41.52663 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.424655 -0.595903 0.433503 0.271389 -0.053270 0.410891 0.321955 0.257695 -0.741190 0.511485 -0.429527 -0.426314 0.168256 -0.485943 -0.226039 -0.378785 -0.488723 -0.371388 -0.200361 -0.254278 -0.249061 0.213155 0.250473 0.228526 0.253128 0.224070 0.231478 0.245566 0.251063 0.229555 0.230903 0.231975 0.360371 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 O C C C C C C C C C C C C C C C C C C C C -0.064284 -0.595903 0.433503 0.271389 -0.053270 0.410891 0.321955 0.257695 -0.528036 0.511485 -0.179054 -0.197788 0.168256 -0.232815 -0.001970 -0.147308 -0.243156 -0.120325 0.029194 -0.023375 -0.017085 0.00000 7.00472455e-01 3.52385712e-01 -6.52867521e-04 3.94667745e+02 -1.37784798e+01 2.65941653e+02 -1.08936911e-02 2.12911850e-03 8.09684385e+01 -0.0009 0.0002 0.0004 4.5544 6.0726 10.6556 34.5277 71.2114 115.0770 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4287 71.1864 115.0689 127.3583 143.4610 201.5353 243.5245 253.6841 256.7998 273.4354 307.6881 331.8944 340.4438 410.4553 428.4077 463.0031 495.2923 498.7795 512.9394 538.1265 558.6127 578.2006 580.2007 595.1827 632.9504 640.0953 643.8835 682.1299 732.8022 755.4135 761.6507 771.2876 783.1658 786.9274 802.1629 847.7103 852.8762 868.1243 896.8421 906.5247 919.2720 932.0472 934.1466 961.3219 970.4541 981.4385 991.4479 1025.6360 1042.5255 1043.9008 1057.0403 1107.8115 1124.5855 1144.5248 1158.8020 1175.6724 1184.1868 1201.3325 1217.6394 1245.1524 1280.0288 1286.0706 1298.4740 1324.4484 1343.0412 1391.3016 1400.2395 1405.3819 1428.1812 1435.9079 1458.3273 1464.4903 1474.4436 1495.0555 1535.3730 1584.2692 1606.0674 1615.5935 1618.6371 1622.2050 1630.0081 3090.7476 3119.6579 3127.4187 3132.3623 3136.2008 3142.1123 3147.6334 3154.7571 3160.1120 3165.1043 3174.8910 3603.8887 3.0107 4.6563 4.5098 3.6209 5.9935 2.1078 4.6796 4.9214 2.9288 2.5815 5.4022 6.5411 4.4247 5.5468 3.6710 3.8345 6.9377 3.0659 6.2409 3.5916 6.3626 3.8134 7.0136 5.8840 6.7387 3.8055 3.1790 6.5464 2.0647 6.5403 1.3404 2.1614 5.6087 1.6937 1.8941 5.7853 1.4827 1.9611 1.4734 6.2540 1.5635 3.2753 5.8038 1.4233 1.3684 1.3813 1.3531 3.9659 2.3639 2.5602 1.8844 2.1457 1.5878 1.8510 1.4614 1.0886 1.5867 1.4071 1.4271 2.6864 1.8132 3.0519 1.7414 2.3858 2.7708 5.2391 2.7944 4.3066 3.3942 3.1325 3.3866 2.9555 3.5428 4.1657 4.8565 7.1503 8.0104 7.6155 6.4817 7.4835 7.6783 1.0913 1.0872 1.0860 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