Gaussian 09 GINC-KIMIK2033 CBGUSER 000230395 EM64L-G09RevD.01 4-Jan-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 360.14259999999985 0 1 AuxInfo=1/0/N:23,24,25,26,19,20,21,22,13,14,15,16,17,18,9,10,11,12,5,7,6,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.1,16.1,17.1,18.1,20.1,22.1/rA:44OOOOOOO1O1O1O1O1O1CCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s3s13;s4s14;s5s7s15;s6s8s16;s1s9;s2s10;s3s11;s4s12;s19;s20;s21;s22;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s5;s6;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21938.inp" -scrdir="/scratch/" chk=000230395.chk nprocshared=4 mem=7GB #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 000230395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 13 13 13 14 14 15 15 16 16 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 13 19 14 20 15 21 16 22 17 37 18 38 17 18 19 20 21 22 14 15 27 16 28 17 29 18 30 23 24 25 26 31 32 33 34 35 36 39 40 41 42 43 44 1.4517 1.3959 1.4509 1.3992 1.4386 1.4011 1.4458 1.3976 1.3709 0.9972 1.3735 1.0001 1.2047 1.2027 1.2044 1.2051 1.2026 1.204 1.5451 1.5436 1.1262 1.5422 1.1255 1.5275 1.1257 1.5247 1.1287 1.4816 1.4807 1.4804 1.4824 1.1061 1.102 1.1036 1.1019 1.0998 1.1131 1.1127 1.1015 1.1024 1.1028 1.1034 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 13 14 15 16 17 18 1 1 1 14 14 15 2 2 2 13 13 16 3 3 3 13 13 17 4 4 4 14 14 18 5 5 7 6 6 8 1 1 9 2 2 10 3 3 11 4 4 12 19 19 19 31 31 32 20 20 20 34 34 35 21 21 21 39 39 40 22 22 22 42 42 43 1 2 3 4 5 6 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 19 20 21 22 37 38 14 15 27 15 27 27 13 16 28 16 28 28 13 17 29 17 29 29 14 18 30 18 30 30 7 15 15 8 16 16 9 23 23 10 24 24 11 25 25 12 26 26 31 32 33 32 33 33 34 35 36 35 36 36 39 40 41 40 41 41 42 43 44 43 44 44 119.228 118.8346 119.1583 117.9759 113.1703 113.1586 103.6374 105.7081 110.4566 113.5656 113.0564 109.9687 105.1549 104.166 110.3939 116.2216 110.517 110.0192 107.8533 105.6172 110.2758 112.4768 110.4482 110.0351 104.0406 106.3303 110.3197 116.1441 110.3569 109.3849 121.0308 108.5889 130.3624 121.1162 108.2281 130.6495 120.9236 107.8974 131.1746 121.3221 107.6485 131.028 120.6405 106.9106 132.4487 120.7831 107.8276 131.3882 110.3419 111.1739 112.7127 107.3667 106.8138 108.1907 112.657 111.6313 110.0126 108.519 105.9035 107.8502 112.2215 111.1896 111.1215 107.5887 106.9397 107.5406 110.9043 110.7026 112.5591 107.3277 107.6947 107.4285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 13 13 20 20 20 14 14 21 21 21 15 15 22 22 22 16 16 37 37 38 38 1 1 1 15 15 15 27 27 27 1 1 1 14 14 14 27 27 27 2 2 2 13 13 13 28 28 28 3 3 13 13 29 29 4 4 14 14 30 30 1 1 1 9 9 9 2 2 2 10 10 10 3 3 3 11 11 11 4 4 4 12 12 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 13 13 19 19 14 14 14 20 20 15 15 15 21 21 16 16 16 22 22 17 17 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 14 15 27 9 23 13 16 28 10 24 13 17 29 11 25 14 18 30 12 26 7 15 8 16 2 16 28 2 16 28 2 16 28 3 17 29 3 17 29 3 17 29 4 18 30 4 18 30 4 18 30 5 7 5 7 5 7 6 8 6 8 6 8 31 32 33 31 32 33 34 35 36 34 35 36 39 40 41 39 40 41 42 43 44 42 43 44 -134.4516 105.8396 -13.0774 -1.0748 178.239 119.2192 -118.0641 0.0041 9.5599 -170.8353 -126.7902 112.7401 -6.1083 -1.9813 177.8863 -138.7873 98.0808 -20.4293 0.8957 -179.437 1.1138 179.7268 4.5147 -176.3029 -164.848 80.5674 -45.7151 -50.6581 -165.2427 68.4749 75.5399 -39.0447 -165.3272 84.7884 -159.1496 -35.7854 -28.1586 87.9034 -148.7324 -155.9716 -39.9096 83.4546 115.2719 -128.2652 -3.0606 -129.5852 -13.1223 112.0823 -3.0535 113.4095 -121.3859 173.171 -8.3889 55.7738 -125.7861 -67.8207 110.6194 -170.8091 8.2683 74.0125 -106.9101 -51.6855 127.3919 -102.3549 138.6329 16.9607 76.863 -42.1491 -163.8214 -40.5412 -162.9387 77.3666 139.0113 16.6138 -103.0809 -12.3013 -132.8633 107.3832 167.5442 46.9823 -72.7712 -121.7467 119.2292 -1.017 57.8722 -61.1519 178.602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 95866 LenC2= 16088 LenP2D= 49751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.92D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00114 0.00227 0.00449 0.00510 0.00596 0.00693 0.00885 0.00997 0.01079 0.01281 0.01570 0.01800 0.01924 0.02062 0.02089 0.02555 0.02875 0.03355 0.03429 0.03780 0.03873 0.04204 0.04214 0.04543 0.04597 0.04630 0.05003 0.05197 0.05459 0.05869 0.06219 0.06448 0.07183 0.07293 0.07389 0.07478 0.07547 0.07716 0.07770 0.07828 0.07988 0.08155 0.08376 0.08902 0.14593 0.15340 0.15955 0.15981 0.16008 0.16017 0.16021 0.16054 0.16106 0.16145 0.16329 0.16437 0.16518 0.16553 0.16844 0.17904 0.18411 0.19044 0.19424 0.20719 0.22452 0.23820 0.24013 0.24452 0.24859 0.24933 0.24983 0.25047 0.25061 0.25186 0.25266 0.25383 0.25695 0.26331 0.27335 0.27927 0.28947 0.29564 0.30051 0.30668 0.30675 0.30908 0.31047 0.31314 0.32048 0.32287 0.32492 0.33012 0.33224 0.33247 0.33324 0.33375 0.33422 0.33480 0.33507 0.33540 0.33704 0.34297 0.34436 0.34542 0.34765 0.37279 0.37370 0.38869 0.39484 0.42641 0.43834 0.45485 0.45911 0.47787 0.48139 0.48834 0.50355 0.50781 0.64610 0.86766 1.01403 1.02185 1.02762 1.03258 1.03367 RFO step: Lambda=-3.39425476D-08. 1 2 0.00076472 0.00000065 0.00000060 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.80986 2.67486 2.79157 2.69582 2.77549 2.66910 2.78419 2.66776 2.63932 1.88003 2.63850 1.88020 2.35218 2.34869 2.35864 2.35017 2.35985 2.35989 2.92290 2.92082 2.08500 2.91672 2.08867 2.88950 2.09602 2.90720 2.08727 2.84552 2.84688 2.84872 2.84796 2.08192 2.07857 2.08993 2.08402 2.07746 2.08901 2.08377 2.07743 2.08822 2.07839 2.08888 2.08122 2.03273 2.04197 2.04826 2.01521 1.91391 1.92648 1.80072 1.90075 1.90768 1.98427 1.97591 1.89096 1.89759 1.85784 1.89916 1.97877 1.91235 1.91599 1.92127 1.87078 1.91805 1.98364 1.87900 1.89070 1.83042 1.91337 1.92541 1.98743 1.92356 1.88354 2.15165 1.91340 2.21654 2.16345 1.90394 2.21576 2.13401 1.92114 2.22761 2.14685 1.90689 2.22928 2.14443 1.90934 2.22937 2.13125 1.92512 2.22665 1.94084 1.92098 1.88418 1.93383 1.88258 1.89991 1.93075 1.91679 1.89855 1.92443 1.87803 1.91471 1.92198 1.91817 1.90988 1.93513 1.87321 1.90477 1.91737 1.90036 1.93719 1.89758 1.93305 1.87718 -2.82510 1.34472 -0.71812 0.08024 -3.03236 2.10459 -2.04110 0.02274 0.03195 -3.09150 -1.69898 2.41874 0.36768 -0.02429 3.12728 -2.95125 1.19156 -0.88033 0.04414 -3.07918 0.00803 3.09274 0.01310 -3.13666 -2.68273 1.53790 -0.60914 -0.62709 -2.68964 1.44650 1.54064 -0.52191 -2.66895 1.17810 -3.00651 -0.91241 -0.81880 1.27978 -2.90931 -3.03174 -0.93317 1.16093 1.24263 -2.94891 -0.82955 -2.95513 -0.86347 1.25588 -0.81009 1.28156 -2.88227 2.89808 -0.30307 0.77122 -2.42992 -1.31624 1.76580 -2.73939 0.39372 1.49964 -1.65043 -0.64179 2.49132 -0.67195 -2.82173 1.38993 2.50061 0.35082 -1.72070 -0.88520 -3.01342 1.17405 2.27563 0.14741 -1.94830 -0.77328 -2.91005 1.28178 2.37891 0.24214 -1.84922 -2.79332 1.41359 -0.64953 0.36781 -1.70847 2.51160 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00005 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00012 -0.00007 0.00002 0.00004 0.00002 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00008 -0.00001 0.00003 0.00000 -0.00011 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00004 0.00004 -0.00008 0.00004 -0.00007 -0.00003 0.00004 0.00001 0.00000 0.00001 -0.00002 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-0.00012 -0.00004 -0.00013 0.00028 0.00025 0.00028 0.00034 0.00031 0.00033 -0.00032 -0.00048 -0.00057 -0.00006 -0.00023 -0.00032 -0.00027 -0.00026 -0.00016 -0.00016 -0.00015 -0.00004 -0.00003 -0.00005 -0.00001 0.00004 -0.00001 0.00006 0.00001 0.00002 0.00000 0.00000 -0.00007 -0.00003 0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00004 0.00000 -0.00008 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00005 -0.00001 0.00004 0.00000 -0.00002 0.00010 -0.00005 -0.00002 -0.00003 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00006 0.00003 -0.00006 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00008 0.00005 0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00006 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00005 0.00000 0.00000 -0.00003 0.00004 -0.00006 0.00002 -0.00003 0.00002 -0.00005 0.00001 0.00004 0.00015 0.00015 0.00015 -0.00034 -0.00040 -0.00018 -0.00018 -0.00018 0.00007 0.00002 0.00022 0.00020 0.00017 -0.00038 -0.00028 0.00080 0.00083 0.00082 0.00012 0.00014 0.00000 0.00001 0.00004 -0.00008 0.00013 0.00013 0.00013 0.00011 0.00012 0.00012 0.00011 0.00011 0.00011 -0.00004 -0.00004 -0.00006 -0.00011 -0.00011 -0.00014 -0.00007 -0.00008 -0.00010 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00003 0.00005 -0.00026 -0.00038 -0.00022 -0.00035 -0.00025 -0.00038 0.00057 0.00055 0.00061 0.00051 0.00049 0.00055 0.00086 0.00079 0.00085 0.00081 0.00073 0.00080 0.00075 0.00075 0.00083 0.00085 0.00086 0.00093 0.00126 0.00133 0.00130 0.00128 0.00135 0.00132 -0.00014 -0.00011 0.00001 0.00008 0.00001 0.00006 0.00003 0.00001 0.00003 0.00000 -0.00010 -0.00002 -0.00003 0.00008 0.00003 -0.00002 -0.00002 0.00000 -0.00008 0.00007 0.00001 0.00003 0.00000 -0.00005 0.00000 -0.00014 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00006 -0.00007 -0.00001 0.00003 0.00001 -0.00003 0.00010 -0.00009 0.00001 0.00001 0.00001 -0.00005 0.00005 -0.00008 -0.00003 0.00004 0.00000 0.00001 -0.00002 -0.00003 0.00004 0.00004 -0.00005 0.00002 -0.00005 -0.00004 -0.00002 0.00017 -0.00015 0.00008 0.00003 -0.00010 0.00007 -0.00004 0.00011 -0.00007 0.00001 0.00004 -0.00005 -0.00003 0.00000 0.00003 0.00001 -0.00006 0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00005 0.00002 -0.00005 0.00005 -0.00001 -0.00005 0.00001 0.00005 -0.00003 0.00010 -0.00014 0.00000 0.00001 -0.00007 0.00007 -0.00004 0.00007 -0.00005 0.00023 0.00021 0.00031 -0.00029 -0.00030 -0.00036 -0.00033 -0.00038 -0.00006 -0.00006 0.00037 0.00036 0.00032 -0.00061 -0.00027 0.00105 0.00090 0.00083 0.00036 0.00049 0.00002 0.00007 -0.00008 -0.00030 0.00005 0.00009 0.00005 0.00001 0.00005 0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00006 -0.00008 -0.00006 -0.00005 -0.00007 -0.00005 -0.00011 -0.00010 0.00002 -0.00007 -0.00006 0.00006 -0.00003 -0.00002 0.00010 0.00009 0.00014 0.00012 0.00017 0.00014 0.00019 -0.00084 -0.00107 -0.00085 -0.00108 -0.00083 -0.00107 0.00042 0.00047 0.00043 0.00040 0.00045 0.00041 0.00115 0.00104 0.00113 0.00114 0.00104 0.00113 0.00043 0.00027 0.00025 0.00079 0.00063 0.00062 0.00099 0.00107 0.00114 0.00112 0.00121 0.00127 2.80972 2.67475 2.79158 2.69590 2.77550 2.66916 2.78422 2.66777 2.63935 1.88003 2.63840 1.88019 2.35214 2.34877 2.35867 2.35015 2.35983 2.35989 2.92282 2.92090 2.08501 2.91675 2.08867 2.88945 2.09603 2.90706 2.08730 2.84552 2.84687 2.84871 2.84795 2.08193 2.07858 2.08992 2.08400 2.07747 2.08902 2.08378 2.07740 2.08826 2.07838 2.08891 2.08121 2.03279 2.04190 2.04825 2.01524 1.91392 1.92645 1.80081 1.90066 1.90769 1.98428 1.97593 1.89091 1.89764 1.85777 1.89913 1.97882 1.91235 1.91600 1.92125 1.87075 1.91809 1.98368 1.87895 1.89072 1.83037 1.91333 1.92539 1.98760 1.92341 1.88363 2.15168 1.91330 2.21661 2.16341 1.90405 2.21569 2.13402 1.92118 2.22756 2.14682 1.90689 2.22931 2.14444 1.90928 2.22941 2.13127 1.92511 2.22663 1.94081 1.92099 1.88421 1.93379 1.88259 1.89992 1.93080 1.91680 1.89850 1.92447 1.87801 1.91466 1.92198 1.91821 1.90984 1.93523 1.87308 1.90477 1.91738 1.90029 1.93726 1.89754 1.93312 1.87713 -2.82487 1.34492 -0.71781 0.07995 -3.03266 2.10423 -2.04142 0.02236 0.03189 -3.09156 -1.69861 2.41910 0.36800 -0.02490 3.12700 -2.95020 1.19245 -0.87950 0.04451 -3.07869 0.00805 3.09281 0.01303 -3.13696 -2.68268 1.53799 -0.60909 -0.62707 -2.68959 1.44651 1.54062 -0.52190 -2.66898 1.17812 -3.00652 -0.91241 -0.81885 1.27970 -2.90938 -3.03179 -0.93324 1.16087 1.24251 -2.94901 -0.82953 -2.95520 -0.86353 1.25594 -0.81012 1.28154 -2.88217 2.89817 -0.30292 0.77133 -2.42976 -1.31610 1.76599 -2.74022 0.39265 1.49879 -1.65152 -0.64263 2.49025 -0.67153 -2.82126 1.39036 2.50100 0.35127 -1.72029 -0.88405 -3.01237 1.17518 2.27677 0.14845 -1.94718 -0.77285 -2.90978 1.28203 2.37970 0.24277 -1.84860 -2.79233 1.41467 -0.64839 0.36893 -1.70726 2.51287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.003813 0.000765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.594124e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 13 13 13 14 14 15 15 16 16 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 13 19 14 20 15 21 16 22 17 37 18 38 17 18 19 20 21 22 14 15 27 16 28 17 29 18 30 23 24 25 26 31 32 33 34 35 36 39 40 41 42 43 44 1.4869 1.4155 1.4772 1.4266 1.4687 1.4124 1.4733 1.4117 1.3967 0.9949 1.3962 0.995 1.2447 1.2429 1.2481 1.2437 1.2488 1.2488 1.5467 1.5456 1.1033 1.5435 1.1053 1.5291 1.1092 1.5384 1.1045 1.5058 1.5065 1.5075 1.5071 1.1017 1.0999 1.1059 1.1028 1.0993 1.1055 1.1027 1.0993 1.105 1.0998 1.1054 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 13 14 15 16 17 18 1 1 1 14 14 15 2 2 2 13 13 16 3 3 3 13 13 17 4 4 4 14 14 18 5 5 7 6 6 8 1 1 9 2 2 10 3 3 11 4 4 12 19 19 19 31 31 32 20 20 20 34 34 35 21 21 21 39 39 40 22 22 22 42 42 43 1 2 3 4 5 6 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 19 20 21 22 37 38 14 15 27 15 27 27 13 16 28 16 28 28 13 17 29 17 29 29 14 18 30 18 30 30 7 15 15 8 16 16 9 23 23 10 24 24 11 25 25 12 26 26 31 32 33 32 33 33 34 35 36 35 36 36 39 40 41 40 41 41 42 43 44 43 44 44 116.467 116.9964 117.3565 115.4632 109.6591 110.3794 103.1734 108.9049 109.3021 113.6902 113.2116 108.344 108.7237 106.4466 108.8138 113.3754 109.5693 109.7781 110.0805 107.1878 109.896 113.6545 107.659 108.329 104.8756 109.628 110.318 113.8714 110.2116 107.9191 123.2805 109.6298 126.9983 123.9567 109.0879 126.9535 122.27 110.0732 127.6326 123.0052 109.2569 127.7285 122.8669 109.397 127.7332 122.1117 110.3011 127.5776 111.2018 110.0641 107.9558 110.8 107.8638 108.8566 110.6238 109.8238 108.779 110.2615 107.603 109.7051 110.1211 109.9028 109.4279 110.8748 107.3271 109.1354 109.8571 108.8828 110.9926 108.7232 110.7557 107.5543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 13 13 20 20 20 14 14 21 21 21 15 15 22 22 22 16 16 37 37 38 38 1 1 1 15 15 15 27 27 27 1 1 1 14 14 14 27 27 27 2 2 2 13 13 13 28 28 28 3 3 13 13 29 29 4 4 14 14 30 30 1 1 1 9 9 9 2 2 2 10 10 10 3 3 3 11 11 11 4 4 4 12 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 13 13 13 19 19 14 14 14 20 20 15 15 15 21 21 16 16 16 22 22 17 17 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 14 15 27 9 23 13 16 28 10 24 13 17 29 11 25 14 18 30 12 26 7 15 8 16 2 16 28 2 16 28 2 16 28 3 17 29 3 17 29 3 17 29 4 18 30 4 18 30 4 18 30 5 7 5 7 5 7 6 8 6 8 6 8 31 32 33 31 32 33 34 35 36 34 35 36 39 40 41 39 40 41 42 43 44 42 43 -161.8665 77.0466 -41.1452 4.5972 -173.7414 120.5843 -116.9462 1.3027 1.8305 -177.13 -97.3444 138.5837 21.0665 -1.3918 179.1797 -169.0942 68.2712 -50.4389 2.5292 -176.4239 0.4602 177.2008 0.7508 -179.7174 -153.7091 88.1155 -34.9011 -35.9295 -154.1049 82.8785 88.2724 -29.903 -152.9195 67.5004 -172.2602 -52.2774 -46.9135 73.3259 -166.6913 -173.7061 -53.4666 66.5162 71.1972 -168.96 -47.5298 -169.3163 -49.4734 71.9567 -46.4148 73.428 -165.1419 166.0475 -17.3644 44.1876 -139.2243 -75.4151 101.173 -156.9553 22.5587 85.9231 -94.5629 -36.7721 142.7419 -38.4997 -161.6733 79.6373 143.2742 20.1006 -98.5888 -50.7182 -172.6561 67.2682 130.3839 8.4461 -111.6296 -44.3057 -166.7334 73.4405 136.3014 13.8736 -105.9525 -160.0452 80.9929 -37.2151 21.0737 -97.8882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.23104 0.21557 0.14644 1.17413 0.81435 0.72681 0.71285 0.93143 0.94400 0.88828 0.20278 0.21668 0.16604 0.49074 0.15734 0.49022 0.18365 0.49034 0.21115 0.48756 0.20616 0.49901 0.23296 0.50337 0.25233 0.50350 0.23272 0.50374 0.24638 0.50627 0.25642 0.49174 0.20372 0.46753 0.14343 0.46315 0.13896 0.49551 0.19330 0.50354 0.25190 0.50196 0.24584 0.50243 0.24865 0.50194 0.24707 0.50353 0.22931 0.1279 0.0100 -0.2656 0.2949 -155.6201 -147.4305 -137.9220 12.2399 8.5484 3.8159 -8.6292 -0.4397 9.0689 12.2399 8.5484 3.8159 -16.3516 -10.2496 9.8570 11.6130 14.2803 -26.7288 9.9065 26.4644 -2.4343 7.1536 -5233.4059 -2647.8314 -2184.4558 257.9710 403.8482 326.4901 317.4159 120.6428 512.2016 -1549.2060 -992.1897 -931.0896 78.4922 85.7504 72.8594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.14259999999985 AuxInfo=1/0/N:23,24,25,26,19,20,21,22,13,14,15,16,17,18,9,10,11,12,5,7,6,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.1,16.1,17.1,18.1,20.1,22.1/rA:44OOOOOOO1O1O1O1O1O1CCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s3s13;s4s14;s5s7s15;s6s8s16;s1s9;s2s10;s3s11;s4s12;s19;s20;s21;s22;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s5;s6;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.640619 0.000000 2.967469 2.920781 0.000000 4.267575 2.865264 5.126309 0.000000 4.167787 3.242613 3.632905 5.468745 0.000000 3.133070 4.344293 5.475942 3.638181 4.626347 0.000000 4.898026 3.227240 2.765885 6.061983 2.325492 6.319629 0.000000 3.530760 4.715878 5.871879 2.845659 6.254188 2.330838 7.378746 0.000000 2.334085 5.194366 4.265154 6.107481 4.066243 3.596495 5.391957 4.980024 0.000000 4.440912 2.348319 3.158185 3.493603 5.307219 5.924423 4.459065 5.412174 6.504080 0.000000 3.115516 5.047408 2.338545 6.716263 5.017125 6.159233 4.560127 6.529266 3.723314 5.107603 0.000000 5.754103 4.616480 7.089161 2.329533 6.391237 3.687346 7.553572 3.314649 7.044105 5.748295 8.573374 0.000000 1.486916 2.457951 2.470828 3.800639 2.814244 3.037465 3.677517 3.939676 2.760015 3.904325 3.554089 5.251225 0.000000 2.377305 1.477233 2.894120 2.391769 3.584535 3.214156 4.076560 3.416283 4.200716 2.788253 4.499640 4.208434 1.546734 0.000000 2.467619 2.780953 1.468728 4.970100 2.392397 4.511427 2.485569 5.447522 3.192808 3.987381 2.776976 6.573301 1.545633 2.588916 0.000000 3.195047 2.419826 4.427333 1.473331 4.289256 2.391879 5.272592 2.492073 4.751327 3.812182 5.866251 2.723148 2.582444 1.543462 3.917603 0.000000 3.849580 2.763224 2.412976 5.387344 1.396666 5.155129 1.244718 6.362024 4.231125 4.379636 4.059173 6.775569 2.573608 3.249781 1.529058 4.386420 0.000000 3.013359 3.818050 5.185246 2.461751 5.080779 1.396233 6.356748 1.242873 4.313186 4.989566 6.073189 2.978073 3.020916 2.582804 4.557411 1.538425 5.308924 0.000000 1.415475 4.878029 3.852543 5.513593 4.574485 3.468303 5.569312 4.258775 1.248140 5.813459 3.227797 6.697540 2.467902 3.688229 3.125689 4.315478 4.457275 3.805347 0.000000 4.466098 1.426569 3.044346 3.392752 4.357001 5.597628 3.572841 5.535478 6.258075 1.243656 5.280344 5.416142 3.539452 2.475992 3.534300 3.474938 3.539567 4.856810 5.786204 0.000000 3.223459 4.233486 1.412427 6.077841 4.780972 6.188351 3.921587 6.385079 4.390312 4.000803 1.248777 8.100464 3.340799 3.923903 2.461434 5.411318 3.613715 5.895995 3.819986 4.221940 0.000000 5.453849 4.056989 6.505056 1.411720 6.403006 4.075279 7.203742 3.215944 7.095478 4.756123 8.076281 1.248800 4.998434 3.703643 6.238068 2.439695 6.527621 3.016855 6.580349 4.592288 7.478506 0.000000 2.394585 6.029435 4.745146 6.310379 6.052699 4.427696 6.837056 4.633609 2.473942 6.531964 3.551280 7.541937 3.774741 4.741952 4.368900 5.311829 5.807741 4.572580 1.505785 6.753392 4.312362 7.348510 0.000000 5.765208 2.392121 3.912165 4.513891 4.604318 6.711856 3.415090 6.880662 7.298623 2.471678 6.237469 6.234894 4.649784 3.771386 4.342390 4.624728 3.822315 6.103338 6.997943 1.506505 5.140467 5.495823 8.068196 0.000000 4.400758 4.852516 2.383630 6.564167 5.983195 7.323362 4.705589 7.149134 5.842030 3.852589 2.477106 8.769445 4.547652 4.725727 3.759056 6.208235 4.697017 6.805555 5.142909 4.383151 1.507475 7.970971 5.407634 5.202914 0.000000 6.560035 4.964380 7.355632 2.395949 7.664493 5.502269 8.163053 4.235450 8.402850 5.049782 8.975309 2.475127 6.196059 4.766928 7.331725 3.757026 7.631088 4.326681 7.767965 5.107413 8.263158 1.507078 8.395020 5.912796 8.511008 0.000000 2.124345 2.988469 3.408496 4.114526 2.422853 2.484957 3.974416 4.027105 2.476991 4.820134 4.326643 5.086384 1.103333 2.225969 2.163272 2.696919 2.755711 2.941791 2.620185 4.280667 4.286412 5.099358 4.071594 5.227739 5.578932 6.449273 0.000000 2.407524 2.111149 2.837087 2.517440 4.518239 3.842626 4.630260 3.405589 4.604784 2.271064 4.261839 4.649644 2.181570 1.105274 3.027157 2.181380 3.939360 2.945851 3.822526 2.491555 3.593546 3.916394 4.573235 3.972788 4.141441 4.718154 3.086145 0.000000 2.619999 3.872336 2.120426 5.882309 2.765908 4.826214 3.066459 5.931559 2.585709 4.996421 2.345669 7.366822 2.158553 3.507796 1.109169 4.722492 2.152894 5.089635 2.747055 4.626935 2.538868 7.121085 3.946093 5.401379 4.008258 8.270655 2.510306 3.884274 0.000000 3.856504 2.567025 4.875524 2.126226 3.860643 2.464851 5.133071 3.262742 4.981274 4.430327 6.435730 2.563559 2.936618 2.186381 4.137913 1.104538 4.255623 2.152297 4.813221 3.802952 6.001524 2.661971 5.979261 4.662535 6.890513 4.088619 2.695785 3.086402 4.929609 0.000000 2.529314 6.023378 5.068564 5.843402 6.557830 4.275933 7.313569 3.950629 3.281595 6.320312 4.154587 7.068993 3.999826 4.633204 4.835771 5.029339 6.292854 4.157536 2.163576 6.673853 4.695778 6.813649 1.101706 8.083012 5.602249 7.751951 4.380517 4.306861 4.636727 5.826683 0.000000 3.324883 6.947726 5.696936 7.162740 6.620433 4.825597 7.599515 5.234031 2.669037 7.599055 4.352909 8.167160 4.593854 5.659357 5.174217 6.092554 6.529818 5.196592 2.147948 7.761587 5.250841 8.103555 1.099934 9.044839 6.389790 9.206526 4.683065 5.589802 4.608373 6.666117 1.812250 0.000000 2.794996 6.247127 4.474236 6.821053 6.317582 5.344835 6.748809 5.440286 3.033243 6.474076 2.850154 8.289970 4.118871 5.085027 4.368247 5.904751 5.853669 5.372030 2.125390 6.789570 3.737924 7.971528 1.105945 8.066358 4.720119 8.932474 4.603497 4.782589 3.869864 6.615573 1.784485 1.794239 0.000000 6.207604 2.591176 4.713998 4.383462 4.642445 6.633331 3.859847 6.919285 7.632500 3.225304 7.049367 5.756403 4.979131 4.024411 4.866484 4.545212 4.171890 6.078153 7.422152 2.157812 6.026085 5.135686 8.579656 1.102816 6.223752 5.571602 5.364587 4.419280 5.933703 4.364690 8.572061 9.511231 8.700357 0.000000 6.538941 3.341809 4.527853 5.121462 5.660529 7.638804 4.245367 7.570793 8.204470 2.645002 6.771846 6.921464 5.555157 4.602797 5.203143 5.453877 4.780517 6.911921 7.811475 2.145093 5.591152 6.059784 8.771857 1.099345 5.355031 6.228323 6.223837 4.593784 6.237290 5.593018 8.729831 9.790231 8.686688 1.806784 0.000000 5.776480 2.694816 3.574170 5.259549 4.073698 6.934004 2.502548 7.384156 7.041368 3.115131 5.859335 6.932709 4.586782 4.063898 3.944344 5.092822 3.180232 6.511591 6.875334 2.136310 4.812037 6.304296 8.010958 1.105456 4.980135 6.873113 5.116453 4.370534 4.909649 5.050823 8.174440 8.945712 7.943324 1.782024 1.802810 0.000000 5.153386 3.760156 4.365539 6.049458 0.994871 5.393502 2.416627 7.065327 4.988448 5.836180 5.847761 6.823779 3.768950 4.361889 3.269168 4.968370 1.968595 5.862285 5.558495 4.768850 5.551577 6.883236 7.038824 4.709674 6.664431 8.108894 3.358033 5.314013 3.635069 4.392725 7.551583 7.581196 7.289103 4.611040 5.752117 4.087034 0.000000 3.538468 5.288929 6.173945 4.393315 5.432474 0.994960 7.171589 2.438952 3.701719 6.733695 6.551976 4.251607 3.771725 4.071113 5.218843 3.277056 5.975177 1.976599 3.569402 6.502183 6.727954 4.713403 4.277671 7.667272 7.882342 6.073685 3.232033 4.561645 5.381861 3.426017 4.070744 4.487420 5.301233 7.616239 8.574657 7.884304 6.216106 0.000000 4.393784 4.376987 2.534339 5.841472 6.105838 7.098513 4.864855 6.671677 6.180711 2.958254 3.248694 8.120482 4.481079 4.294412 3.955584 5.704040 4.849586 6.396796 5.377748 3.704744 2.152220 7.224445 5.669210 4.622480 1.102683 7.629529 5.567523 3.564648 4.455493 6.450446 5.670487 6.722867 5.120265 5.641624 4.675710 4.620495 6.779338 7.702171 0.000000 4.839522 5.824396 3.324207 7.286170 6.886986 7.883281 5.723304 7.567027 6.190979 4.729357 2.657580 9.487257 5.267288 5.521320 4.581294 6.942753 5.648863 7.361637 5.408425 5.383303 2.146933 8.679820 5.375462 6.266058 1.099330 9.179121 6.287239 4.841508 4.652201 7.701431 5.546886 6.303319 4.535909 7.286740 6.369840 6.075745 7.612868 8.337035 1.813373 0.000000 5.246285 5.189236 2.750345 7.211351 6.114522 8.077136 4.475432 8.053642 6.508745 4.218532 3.097237 9.409508 5.160702 5.343621 4.122968 6.865936 4.748180 7.610840 5.959861 4.596136 2.145172 8.609614 6.345957 5.106307 1.105039 9.129472 6.135501 4.883558 4.373570 7.438292 6.625417 7.289248 5.645811 6.168775 5.163809 4.725405 6.664986 8.698706 1.778435 1.796125 0.000000 7.514643 5.778322 8.322003 3.319190 8.318212 6.134630 8.910703 5.021092 9.236188 6.011971 9.996573 2.668391 7.077152 5.683752 8.220077 4.561181 8.399958 5.085114 8.677077 5.961048 9.287635 2.146385 9.345623 6.597936 9.559465 1.099834 7.220551 5.742184 9.162659 4.689493 8.709612 10.110657 9.933821 6.109116 6.901323 7.565331 8.678057 6.674596 8.679621 10.253636 10.142550 0.000000 6.603087 5.544184 7.636779 2.820919 8.277512 5.675539 8.770721 3.999699 8.524283 5.367084 9.041716 3.042274 6.486670 5.109156 7.688197 4.143097 8.180395 4.404579 7.771157 5.642447 8.388210 2.138095 8.206267 6.611565 8.579043 1.105388 6.807787 4.871625 8.566850 4.678675 7.448178 9.001982 8.740804 6.408817 6.877021 7.564599 8.815277 6.109412 7.681357 9.133132 9.290119 1.792210 0.000000 6.636899 4.625201 6.989799 2.522076 7.571606 6.029673 7.759288 4.828358 8.606399 4.368367 8.747990 3.282371 6.187854 4.668685 7.141912 3.971919 7.376125 4.820533 7.942350 4.484284 7.913589 2.161817 8.595980 5.182062 8.009402 1.101334 6.575672 4.524852 8.146188 4.343572 7.996705 9.489564 9.013509 4.894703 5.355753 6.209258 7.977168 6.695214 7.069419 8.714205 8.545260 1.811378 1.780220 0.000000 0.2506337 0.1728056 0.1363293 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= 288 289 289 289 291 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 95866 LenC2= 15996 LenP2D= 49303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.47D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 286 286 286 287 287 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1444.60553523307 -1444.30737004588 0.298165187183 -1445.01477976247 -0.707409716586 -1445.15652513886 -0.141745376390 -1445.28526198092 -0.128736842060 -1445.29132752765 -0.006065546733 -1445.29150455931 -0.000177031658 -1445.29166110933 -0.000156550017 -1445.29167229469 -0.000011185366 -1445.29169182016 -0.000019525472 -1445.29169295231 -0.000001132144 -1445.29169247731 0.000000475001 -1445.29169416384 -0.000001686530 -1445.29169420683 -0.000000042994 -1445.29169420821 -0.000000001377 -1445.29169420869 -0.000000000482 -1445.29169420872 -0.000000000031 -1445.29169421 17 1.440742018971e+03 -8.835581171321e+03 3.228310923692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. 5.03152298e-02 3.94952272e-03 -1.04484193e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007346635 -0.004554205 -0.019072810 0.008749013 0.008806597 0.014106168 -0.008027411 0.007981658 -0.004426749 0.001230640 -0.011809549 -0.012611232 -0.007991285 -0.008173160 0.027127596 0.014507860 0.012033134 0.022743731 0.037960039 0.043325529 -0.034298908 -0.048667008 -0.047959949 -0.013427078 0.005753563 0.005933273 0.070271579 -0.011185731 -0.017231102 -0.062855672 0.036257477 -0.058863775 0.015291289 -0.019551969 0.058965355 0.034552804 0.001395681 0.000838018 0.013387664 0.007514567 -0.000074371 0.002943614 0.004849244 0.003912753 0.003928165 -0.006203146 0.000120021 -0.001206669 -0.025560215 -0.035757409 0.026241240 0.034420902 0.036295954 0.010646087 -0.004018381 -0.004782023 -0.053547506 0.005320342 0.017872394 0.046571583 -0.029204545 0.045944896 -0.010478150 0.016230409 -0.047320251 -0.025467133 -0.007288832 -0.022545104 -0.006319832 0.017164545 0.018812343 -0.001563080 -0.005234773 0.008910205 -0.024773654 -0.013025290 -0.005674220 -0.018945873 0.002875420 -0.001221958 -0.014407976 -0.001055433 0.003575437 0.013447061 -0.004563648 0.010372858 0.000642423 0.002376286 -0.014428140 -0.001252549 0.000225216 0.001323295 0.002123375 -0.000491178 0.000258506 0.002814559 0.001081240 0.003769382 0.002995611 -0.003022988 -0.002516461 0.000334702 -0.000802016 -0.000905003 -0.002411655 -0.004976713 -0.001485478 -0.002235053 -0.000408301 -0.001360405 -0.005410255 0.000088923 0.000802118 -0.006795438 0.005316399 -0.006322566 0.004434928 0.002826601 -0.003155325 -0.000008766 0.003268357 -0.001698251 0.000473686 -0.001073589 0.002562308 0.000892003 -0.001083652 0.002287782 0.001275448 0.001370016 0.003134887 0.004270723 0.070271579 0.019965996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1445.33349003265 -1445.33350431197 -0.000014279311 -1445.33350373986 0.000000572102 -1445.33350442185 -0.000000681987 -1445.33350443280 -0.000000010951 -1445.33350443724 -0.000000004437 -1445.33350443735 -0.000000000106 -1445.33350443745 -0.000000000103 -1445.33350444 8 1.439156544572e+03 -8.767404378043e+03 3.195150713855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831701 -18.830307 -18.824345 -18.822375 -18.821983 -18.820370 -18.788474 -18.787341 -18.779779 -18.775741 -18.775685 -18.775139 -10.063018 -10.059506 -10.049165 -10.044755 -10.044383 -10.044008 -10.000966 -9.999272 -9.993495 -9.993030 -9.915825 -9.914675 -9.912907 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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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13242 0.85923 0.94860 0.92374 1.24421 0.97014 1.19657 0.45891 0.17409 0.37112 1.13240 0.85927 0.94574 0.92543 1.21368 1.08605 1.11511 0.42464 0.30503 0.28663 1.13240 0.85926 0.94919 0.91244 1.23442 1.14982 1.03410 0.43698 0.31266 0.23877 1.13243 0.85922 0.95277 0.91220 1.06518 1.19648 1.15041 0.23042 0.39811 0.35482 1.13236 0.85937 0.95381 0.89008 1.23262 1.14495 1.07095 0.46734 0.36514 0.29748 1.13236 0.85937 0.95233 0.89718 1.23031 1.14975 1.06803 0.46580 0.37253 0.28989 1.13254 0.85912 0.97773 0.85642 1.03426 1.13023 1.21040 0.29697 0.31914 0.40370 1.13256 0.85911 0.98125 0.84780 1.03574 1.12792 1.20736 0.29075 0.32797 0.38164 1.13254 0.85914 0.97687 0.86161 1.01559 1.30606 1.05499 0.35404 0.42402 0.24377 1.13253 0.85914 0.97667 0.86171 1.06971 1.17527 1.13275 0.37984 0.34815 0.29764 1.13253 0.85915 0.97494 0.86370 1.05045 1.10328 1.22474 0.38767 0.28948 0.36246 1.13254 0.85914 0.97731 0.86200 1.21510 1.07863 1.08098 0.40749 0.39035 0.23080 1.17443 0.81391 0.74122 0.63979 0.86789 0.70448 0.98091 0.01954 0.00819 0.16045 1.17440 0.81386 0.74125 0.60800 0.83640 0.75166 0.97261 0.04905 0.02640 0.10403 1.17435 0.81391 0.73850 0.63450 0.90631 0.94766 0.72640 0.07534 0.14417 0.00316 1.17439 0.81394 0.74495 0.60253 0.84776 0.88487 0.83883 0.04893 0.10313 0.06031 1.17466 0.81385 0.80930 0.22842 0.77696 0.86460 0.78337 0.13202 0.14288 0.10238 1.17466 0.81389 0.80799 0.24349 0.79472 0.84723 0.78481 0.12673 0.13657 0.08602 1.17471 0.81395 0.81641 0.22553 0.72522 0.87199 0.81721 0.13489 0.03391 0.06662 1.17473 0.81395 0.81762 0.22310 0.74551 0.87604 0.78458 0.11006 0.02851 0.06952 1.17473 0.81399 0.81801 0.22124 0.71259 0.78775 0.91029 0.13752 0.07108 0.02638 1.17470 0.81397 0.81701 0.21917 0.77988 0.73559 0.90392 0.07902 0.12509 0.03493 1.17415 0.81432 0.72597 0.72964 0.94573 0.86766 0.93991 0.21687 0.15084 0.20865 1.17415 0.81430 0.72535 0.73213 0.92786 0.86725 0.95912 0.20626 0.15346 0.22017 1.17415 0.81432 0.72641 0.72532 0.94537 0.95857 0.84834 0.21696 0.21281 0.13453 1.17415 0.81433 0.72671 0.72185 0.93207 0.93320 0.88628 0.19757 0.20916 0.16559 0.50231 0.15795 0.49948 0.18810 0.49677 0.17962 0.50341 0.20377 0.50348 0.24351 0.50476 0.25189 0.49798 0.22381 0.50344 0.25294 0.50550 0.25012 0.49729 0.21166 0.47005 0.13737 0.46955 0.13966 0.50023 0.22261 0.50503 0.25145 0.50072 0.24383 0.50452 0.24971 0.50003 0.23729 0.50369 0.24289 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.279027 -0.293986 -0.260025 -0.252048 -0.414092 -0.417560 -0.220522 -0.192101 -0.228621 -0.233414 -0.248392 -0.234346 -0.110816 -0.077642 -0.164318 -0.119629 0.171559 0.183882 0.319562 0.356373 0.326412 0.316714 -0.773758 -0.780052 -0.756788 -0.760906 0.339742 0.312418 0.323614 0.292818 0.253002 0.243349 0.278209 0.243616 0.244378 0.291048 0.392581 0.390785 0.277154 0.243519 0.255446 0.245769 0.262675 0.253416 0.00000 1.30850761e-01 5.89922847e-01 -3.49775335e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3326 1.4994 -0.8890 1.7746 -158.0229 -135.4784 -147.9061 4.1885 0.5390 0.6179 -10.8871 11.6574 -0.7703 4.1885 0.5390 0.6179 34.0096 38.9587 0.2496 -19.0276 26.5633 -50.8154 23.9186 24.1943 -9.4990 60.6528 -5434.4267 -3251.9020 -2024.0104 384.9624 321.8059 565.6998 296.2519 88.3136 498.7585 -1528.3539 -1032.8143 -863.6795 2.4777 48.6396 246.6720 0 -1445.3335044 7.986E-9 1.615E-5 -8.0943134,8.6670023,-0.572689,3.1140509,0.4006996,0.4593648 C01 [X(C14H18O12)] 0.1308508 0.5899228 -0.3497753 @ 0.000029108 -0.000009894 0.000036625 -0.000019756 0.000004707 0.000029235 0.000011032 0.000032924 0.000008526 0.000005476 0.000002108 -0.000000711 -0.000010987 -0.000010655 0.000003269 -0.000007322 -0.000019230 -0.000043754 -0.000012002 -0.000001727 0.000006029 -0.000031261 -0.000029476 -0.000030491 0.000007232 -0.000001198 0.000017823 0.000016861 -0.000000110 0.000019299 0.000015712 0.000016492 -0.000007044 -0.000002789 -0.000006436 -0.000001532 -0.000038788 -0.000020625 -0.000033292 -0.000004912 -0.000000152 0.000012273 0.000011293 0.000015365 0.000005530 0.000004055 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-0.000001115 -0.000003807 -0.000001699 -0.000000419 -0.000006479 -0.000005117 360.14259999999985 AuxInfo=1/0/N:23,24,25,26,19,20,21,22,13,14,15,16,17,18,9,10,11,12,5,7,6,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.1,16.1,17.1,18.1,20.1,22.1/rA:44OOOOOOO1O1O1O1O1O1CCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s3s13;s4s14;s5s7s15;s6s8s16;s1s9;s2s10;s3s11;s4s12;s19;s20;s21;s22;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s5;s6;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000230395 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H18O12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.14259999999985 0 1 AuxInfo=1/0/N:23,24,25,26,19,20,21,22,13,14,15,16,17,18,9,10,11,12,5,7,6,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.1,16.1,17.1,18.1,20.1,22.1/rA:44OOOOOOO1O1O1O1O1O1CCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s3s13;s4s14;s5s7s15;s6s8s16;s1s9;s2s10;s3s11;s4s12;s19;s20;s21;s22;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s5;s6;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24086.inp" -scrdir="/scratch/" chk=000230395-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 000230395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000059 0.080877 0.026074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.128996e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2687.7636128497 296 696 296 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.14259999999985 AuxInfo=1/0/N:23,24,25,26,19,20,21,22,13,14,15,16,17,18,9,10,11,12,5,7,6,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.1,16.1,17.1,18.1,20.1,22.1/rA:44OOOOOOO1O1O1O1O1O1CCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s3s13;s4s14;s5s7s15;s6s8s16;s1s9;s2s10;s3s11;s4s12;s19;s20;s21;s22;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s5;s6;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.640619 0.000000 2.967469 2.920781 0.000000 4.267575 2.865263 5.126309 0.000000 4.167788 3.242613 3.632905 5.468745 0.000000 3.133071 4.344294 5.475943 3.638181 4.626348 0.000000 4.898026 3.227240 2.765886 6.061982 2.325492 6.319629 0.000000 3.530760 4.715878 5.871879 2.845659 6.254189 2.330838 7.378746 0.000000 2.334085 5.194366 4.265154 6.107481 4.066244 3.596495 5.391958 4.980024 0.000000 4.440911 2.348318 3.158184 3.493603 5.307219 5.924423 4.459064 5.412174 6.504079 0.000000 3.115516 5.047408 2.338545 6.716263 5.017125 6.159233 4.560127 6.529266 3.723314 5.107603 0.000000 5.754103 4.616481 7.089161 2.329534 6.391237 3.687346 7.553571 3.314649 7.044104 5.748296 8.573374 0.000000 1.486917 2.457951 2.470829 3.800639 2.814244 3.037465 3.677517 3.939676 2.760015 3.904325 3.554089 5.251225 0.000000 2.377305 1.477233 2.894121 2.391769 3.584535 3.214156 4.076559 3.416283 4.200716 2.788253 4.499640 4.208434 1.546734 0.000000 2.467619 2.780953 1.468728 4.970100 2.392397 4.511427 2.485570 5.447522 3.192808 3.987380 2.776976 6.573301 1.545634 2.588915 0.000000 3.195047 2.419826 4.427334 1.473331 4.289256 2.391880 5.272592 2.492073 4.751328 3.812182 5.866251 2.723147 2.582445 1.543462 3.917603 0.000000 3.849581 2.763225 2.412977 5.387344 1.396666 5.155130 1.244718 6.362025 4.231124 4.379636 4.059173 6.775569 2.573608 3.249782 1.529059 4.386421 0.000000 3.013359 3.818050 5.185246 2.461750 5.080779 1.396234 6.356748 1.242873 4.313186 4.989565 6.073188 2.978073 3.020916 2.582803 4.557410 1.538425 5.308925 0.000000 1.415474 4.878029 3.852543 5.513592 4.574485 3.468302 5.569311 4.258775 1.248140 5.813458 3.227796 6.697540 2.467901 3.688229 3.125689 4.315478 4.457275 3.805347 0.000000 4.466099 1.426569 3.044347 3.392752 4.357001 5.597629 3.572841 5.535478 6.258076 1.243656 5.280345 5.416142 3.539452 2.475992 3.534300 3.474938 3.539568 4.856810 5.786204 0.000000 3.223459 4.233487 1.412427 6.077840 4.780973 6.188351 3.921588 6.385079 4.390311 4.000803 1.248777 8.100464 3.340800 3.923903 2.461434 5.411319 3.613716 5.895994 3.819986 4.221941 0.000000 5.453849 4.056989 6.505056 1.411720 6.403006 4.075279 7.203742 3.215944 7.095477 4.756123 8.076281 1.248800 4.998434 3.703642 6.238067 2.439694 6.527621 3.016856 6.580348 4.592288 7.478506 0.000000 2.394585 6.029435 4.745146 6.310379 6.052699 4.427696 6.837056 4.633609 2.473941 6.531963 3.551279 7.541937 3.774741 4.741952 4.368900 5.311829 5.807740 4.572579 1.505785 6.753392 4.312362 7.348510 0.000000 5.765208 2.392120 3.912166 4.513891 4.604318 6.711856 3.415089 6.880662 7.298622 2.471678 6.237469 6.234894 4.649784 3.771386 4.342390 4.624728 3.822316 6.103337 6.997943 1.506504 5.140467 5.495823 8.068196 0.000000 4.400758 4.852516 2.383629 6.564167 5.983195 7.323362 4.705589 7.149134 5.842030 3.852589 2.477106 8.769445 4.547652 4.725727 3.759055 6.208235 4.697017 6.805554 5.142909 4.383151 1.507475 7.970971 5.407634 5.202913 0.000000 6.560034 4.964380 7.355632 2.395949 7.664493 5.502270 8.163053 4.235450 8.402850 5.049782 8.975308 2.475128 6.196058 4.766928 7.331724 3.757026 7.631088 4.326681 7.767964 5.107412 8.263158 1.507078 8.395020 5.912796 8.511008 0.000000 2.124345 2.988470 3.408496 4.114526 2.422854 2.484958 3.974416 4.027105 2.476991 4.820133 4.326643 5.086384 1.103333 2.225969 2.163272 2.696919 2.755711 2.941791 2.620185 4.280667 4.286412 5.099358 4.071593 5.227739 5.578931 6.449273 0.000000 2.407524 2.111149 2.837087 2.517440 4.518240 3.842627 4.630260 3.405589 4.604784 2.271064 4.261838 4.649644 2.181570 1.105275 3.027156 2.181380 3.939361 2.945851 3.822525 2.491556 3.593546 3.916394 4.573235 3.972788 4.141441 4.718153 3.086145 0.000000 2.619999 3.872336 2.120427 5.882310 2.765908 4.826215 3.066459 5.931559 2.585709 4.996420 2.345669 7.366823 2.158553 3.507796 1.109169 4.722493 2.152894 5.089635 2.747055 4.626935 2.538868 7.121086 3.946093 5.401379 4.008258 8.270655 2.510306 3.884274 0.000000 3.856504 2.567026 4.875525 2.126227 3.860643 2.464851 5.133071 3.262742 4.981274 4.430328 6.435730 2.563558 2.936618 2.186381 4.137914 1.104537 4.255624 2.152297 4.813220 3.802953 6.001525 2.661971 5.979260 4.662535 6.890514 4.088619 2.695785 3.086402 4.929610 0.000000 2.529314 6.023379 5.068564 5.843402 6.557830 4.275933 7.313569 3.950630 3.281595 6.320312 4.154587 7.068994 3.999826 4.633204 4.835770 5.029340 6.292854 4.157536 2.163576 6.673854 4.695778 6.813649 1.101706 8.083011 5.602248 7.751951 4.380518 4.306861 4.636727 5.826683 0.000000 3.324883 6.947726 5.696936 7.162740 6.620433 4.825597 7.599515 5.234031 2.669037 7.599054 4.352909 8.167160 4.593854 5.659357 5.174217 6.092554 6.529817 5.196592 2.147948 7.761587 5.250840 8.103555 1.099934 9.044838 6.389790 9.206526 4.683065 5.589802 4.608373 6.666117 1.812250 0.000000 2.794995 6.247126 4.474235 6.821053 6.317582 5.344835 6.748809 5.440286 3.033243 6.474075 2.850153 8.289970 4.118871 5.085027 4.368246 5.904751 5.853668 5.372030 2.125390 6.789570 3.737923 7.971528 1.105945 8.066358 4.720119 8.932474 4.603496 4.782589 3.869863 6.615573 1.784484 1.794238 0.000000 6.207604 2.591176 4.713999 4.383462 4.642444 6.633331 3.859847 6.919285 7.632500 3.225304 7.049367 5.756403 4.979131 4.024411 4.866484 4.545212 4.171891 6.078153 7.422151 2.157812 6.026086 5.135686 8.579656 1.102817 6.223753 5.571602 5.364587 4.419280 5.933703 4.364691 8.572061 9.511231 8.700357 0.000000 6.538942 3.341809 4.527853 5.121462 5.660528 7.638805 4.245366 7.570793 8.204470 2.645002 6.771847 6.921465 5.555157 4.602797 5.203143 5.453878 4.780518 6.911921 7.811475 2.145093 5.591152 6.059784 8.771857 1.099345 5.355031 6.228323 6.223837 4.593784 6.237290 5.593018 8.729831 9.790231 8.686688 1.806784 0.000000 5.776480 2.694816 3.574170 5.259549 4.073697 6.934004 2.502548 7.384156 7.041368 3.115130 5.859335 6.932709 4.586782 4.063898 3.944344 5.092822 3.180233 6.511591 6.875333 2.136309 4.812037 6.304296 8.010958 1.105457 4.980134 6.873113 5.116453 4.370534 4.909649 5.050824 8.174440 8.945711 7.943323 1.782024 1.802810 0.000000 5.153387 3.760157 4.365539 6.049458 0.994870 5.393502 2.416627 7.065327 4.988447 5.836180 5.847761 6.823779 3.768949 4.361889 3.269169 4.968370 1.968595 5.862285 5.558495 4.768850 5.551578 6.883236 7.038823 4.709674 6.664430 8.108894 3.358032 5.314013 3.635069 4.392725 7.551583 7.581195 7.289102 4.611040 5.752117 4.087035 0.000000 3.538468 5.288929 6.173945 4.393315 5.432474 0.994959 7.171588 2.438953 3.701719 6.733694 6.551975 4.251606 3.771724 4.071112 5.218842 3.277056 5.975177 1.976599 3.569402 6.502183 6.727954 4.713403 4.277671 7.667272 7.882342 6.073685 3.232033 4.561645 5.381861 3.426017 4.070744 4.487420 5.301232 7.616239 8.574657 7.884303 6.216105 0.000000 4.393785 4.376987 2.534338 5.841472 6.105839 7.098514 4.864855 6.671678 6.180711 2.958254 3.248693 8.120483 4.481080 4.294413 3.955584 5.704041 4.849587 6.396796 5.377747 3.704745 2.152219 7.224445 5.669210 4.622480 1.102683 7.629529 5.567523 3.564648 4.455493 6.450447 5.670487 6.722867 5.120265 5.641625 4.675711 4.620495 6.779338 7.702171 0.000000 4.839522 5.824396 3.324206 7.286169 6.886986 7.883281 5.723304 7.567027 6.190979 4.729356 2.657580 9.487257 5.267288 5.521321 4.581293 6.942754 5.648863 7.361637 5.408426 5.383304 2.146932 8.679821 5.375462 6.266058 1.099330 9.179121 6.287239 4.841508 4.652201 7.701432 5.546886 6.303319 4.535910 7.286740 6.369840 6.075744 7.612867 8.337035 1.813372 0.000000 5.246286 5.189236 2.750345 7.211351 6.114522 8.077137 4.475432 8.053642 6.508745 4.218531 3.097238 9.409508 5.160703 5.343621 4.122968 6.865936 4.748180 7.610840 5.959862 4.596136 2.145172 8.609614 6.345958 5.106307 1.105039 9.129472 6.135501 4.883559 4.373570 7.438292 6.625417 7.289249 5.645811 6.168775 5.163809 4.725404 6.664986 8.698707 1.778435 1.796125 0.000000 7.514643 5.778322 8.322004 3.319190 8.318212 6.134630 8.910703 5.021091 9.236188 6.011972 9.996573 2.668392 7.077152 5.683752 8.220077 4.561180 8.399959 5.085114 8.677077 5.961049 9.287635 2.146385 9.345623 6.597936 9.559465 1.099835 7.220552 5.742185 9.162660 4.689493 8.709612 10.110657 9.933821 6.109116 6.901324 7.565332 8.678058 6.674596 8.679622 10.253637 10.142550 0.000000 6.603087 5.544184 7.636780 2.820919 8.277512 5.675540 8.770721 3.999699 8.524283 5.367085 9.041716 3.042274 6.486670 5.109156 7.688197 4.143097 8.180396 4.404579 7.771157 5.642447 8.388210 2.138095 8.206267 6.611565 8.579043 1.105387 6.807787 4.871625 8.566850 4.678675 7.448179 9.001983 8.740804 6.408817 6.877022 7.564600 8.815278 6.109413 7.681358 9.133133 9.290120 1.792210 0.000000 6.636899 4.625202 6.989799 2.522077 7.571606 6.029674 7.759288 4.828358 8.606399 4.368368 8.747990 3.282372 6.187854 4.668685 7.141912 3.971919 7.376126 4.820534 7.942350 4.484285 7.913590 2.161818 8.595981 5.182062 8.009402 1.101334 6.575672 4.524852 8.146189 4.343572 7.996705 9.489564 9.013510 4.894704 5.355753 6.209258 7.977168 6.695214 7.069420 8.714206 8.545261 1.811378 1.780220 0.000000 C14H18O12 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.14259999999985 AuxInfo=1/0/N:23,24,25,26,19,20,21,22,13,14,15,16,17,18,9,10,11,12,5,7,6,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.1,16.1,17.1,18.1,20.1,22.1/rA:44OOOOOOO1O1O1O1O1O1CCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s3s13;s4s14;s5s7s15;s6s8s16;s1s9;s2s10;s3s11;s4s12;s19;s20;s21;s22;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s5;s6;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2506337 0.1728056 0.1363293 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= 18528 NPrTT= 95866 LenC2= 15996 LenP2D= 49303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.47D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 285 285 285 286 286 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1444.61672966936 -1444.06755214452 0.549177524837 -1445.01697700289 -0.949424858369 -1445.08021804382 -0.063241040936 -1445.32192064840 -0.241702604575 -1445.33159374718 -0.009673098784 -1445.33317301512 -0.001579267935 -1445.33349579159 -0.000322776472 -1445.33351944742 -0.000023655830 -1445.33334255219 0.000176895226 -1445.33333946646 0.000003085731 -1445.33334446643 -0.000004999963 -1445.33334505594 -0.000000589513 -1445.33334521192 -0.000000155986 -1445.33334521625 -0.000000004327 -1445.33334521705 -0.000000000803 -1445.33334521726 -0.000000000205 -1445.33334521727 -0.000000000015 -1445.33334522 18 1.439157284035e+03 -8.767405470409e+03 3.195151228307e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523356 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= 750000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 2.54D+02 4.94D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.36D+02 3.38D+00. 132 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 5.89D-01 5.71D-02. 132 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 3.93D-04 1.04D-03. 102 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 4.03D-08 1.20D-05. 14 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 4.58D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 1.55D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 647 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.773 -6.214 205.091 2.836 4.170 177.175 272.273 -4.784 342.426 1.747 24.626 363.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7769.100S Thu Jan 4 14:38:01 2018 -18.83169 -18.83031 -18.82433 -18.82238 -18.82198 -18.82034 -18.78846 -18.78732 -18.77976 -18.77576 -18.77569 -18.77512 -10.06300 -10.05950 -10.04915 -10.04475 -10.04439 -10.04399 -10.00097 -9.99927 -9.99350 -9.99303 -9.91583 -9.91467 -9.91291 -9.91161 -1.04288 -1.04066 -1.02912 -1.02485 -1.02039 -1.01721 -0.96170 -0.96001 -0.95511 -0.95080 -0.94598 -0.94355 -0.77618 -0.74584 -0.71005 -0.70120 -0.68639 -0.68551 -0.65593 -0.61682 -0.59209 -0.58084 -0.55218 -0.52576 -0.51918 -0.51430 -0.49360 -0.48693 -0.47123 -0.45440 -0.44741 -0.44642 -0.44305 -0.43367 -0.43328 -0.42985 -0.42767 -0.42054 -0.41962 -0.41584 -0.41266 -0.40803 -0.40674 -0.40362 -0.38974 -0.38131 -0.37226 -0.37028 -0.36928 -0.36611 -0.36596 -0.36102 -0.35836 -0.34800 -0.34118 -0.33946 -0.33565 -0.32804 -0.32691 -0.31921 -0.30992 -0.29737 -0.29501 -0.29023 -0.28141 -0.27459 -0.26794 -0.25490 -0.25350 -0.24762 -0.24360 -0.24213 -0.24066 -0.07657 -0.07262 -0.06336 -0.05887 -0.05827 -0.05428 0.00881 0.01565 0.01977 0.03660 0.05042 0.07684 0.08290 0.08666 0.09993 0.10099 0.10583 0.11170 0.11443 0.12190 0.12408 0.12854 0.13049 0.13326 0.13844 0.14045 0.14646 0.14795 0.15282 0.15761 0.16103 0.16371 0.16698 0.16927 0.17347 0.17597 0.17748 0.18799 0.18965 0.19657 0.20589 0.21310 0.22070 0.23102 0.23534 0.23945 0.24450 0.24639 0.25069 0.25446 0.25688 0.26046 0.26182 0.27145 0.28114 0.28488 0.29525 0.30397 0.31758 0.32165 0.32949 0.33539 0.34539 0.35142 0.35777 0.36432 0.37569 0.37964 0.38595 0.39465 0.40610 0.41621 0.42289 0.42525 0.43230 0.44928 0.45883 0.46569 0.47259 0.47556 0.48421 0.49010 0.49812 0.50918 0.51266 0.51427 0.51842 0.53346 0.55439 0.55798 0.57060 0.58729 0.59341 0.60896 0.62230 0.63169 0.63534 0.63653 0.64276 0.64930 0.66242 0.68112 0.69852 0.71177 0.71616 0.73350 0.74059 0.74645 0.75015 0.76318 0.77119 0.78388 0.80201 0.81158 0.81743 0.83341 0.84179 0.84651 0.85947 0.87543 0.88578 0.89047 0.89293 0.90162 0.91490 0.92308 0.93074 0.94045 0.95710 0.96293 0.97329 0.99218 1.01714 1.02014 1.04981 1.05915 1.06229 1.07224 1.07413 1.07728 1.08605 1.08821 1.10614 1.11631 1.12476 1.13463 1.14688 1.15279 1.16527 1.19115 1.20370 1.23335 1.24761 1.26837 1.28721 1.31379 1.33392 1.37476 1.50686 1.61653 1.62327 1.63669 1.64466 1.67117 1.67985 1.71485 1.72146 1.73337 1.78087 1.82140 1.85557 22.33116 22.35400 22.36500 22.37526 22.39013 22.41801 22.51148 22.56650 22.60055 22.60395 22.60774 22.61135 22.61513 22.64253 41.44524 41.44934 41.48688 41.50087 41.50711 41.51266 41.51798 41.52348 41.52986 41.53908 41.54676 41.55455 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.279156 -0.294119 -0.260230 -0.252164 -0.414157 -0.417570 -0.220607 -0.192065 -0.228682 -0.233492 -0.248532 -0.234330 -0.110575 -0.077863 -0.164177 -0.119204 0.171731 0.183711 0.319790 0.356536 0.326691 0.316682 -0.773857 -0.780111 -0.756862 -0.760901 0.339681 0.312445 0.323556 0.292731 0.253038 0.243348 0.278194 0.243623 0.244412 0.291051 0.392575 0.390811 0.277191 0.243531 0.255455 0.245763 0.262684 0.253423 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 O O O O O O O O O O O O C C C C C C C C C C C C C C -0.279156 -0.294119 -0.260230 -0.252164 -0.021582 -0.026759 -0.220607 -0.192065 -0.228682 -0.233492 -0.248532 -0.234330 0.229106 0.234582 0.159380 0.173528 0.171731 0.183711 0.319790 0.356536 0.326691 0.316682 0.000722 -0.001025 0.019315 0.000969 0.00000 1.17925366e-01 -6.87014587e-01 -4.08769734e-02 1.81773268e+02 -6.21371540e+00 2.05091127e+02 2.83615386e+00 4.16992156e+00 1.77175224e+02 -11.0725 -6.5731 0.0005 0.0008 0.0011 4.9003 16.8558 29.1466 35.9953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5894 29.1063 35.9901 40.2134 52.9679 54.9132 60.4307 65.3450 69.7388 72.3070 77.9976 82.7590 84.7166 90.7544 93.2316 100.9717 102.2878 122.9014 127.3831 133.6025 148.4749 181.2637 189.7901 195.9372 199.3413 252.6027 274.5458 284.5920 292.4545 312.2352 328.0555 343.2520 385.5747 407.5497 439.4762 474.8743 477.6195 503.5837 529.0384 551.4638 557.3578 559.3809 564.1847 568.0661 590.6575 597.5330 613.2898 616.9338 635.9687 645.7650 661.4710 685.2961 723.9510 794.8775 826.0968 836.4490 857.5813 897.8246 908.5765 952.5200 969.3337 976.1641 980.7654 992.6476 993.6648 999.9531 1006.7894 1030.8822 1043.5649 1044.0011 1047.1767 1047.9158 1051.8381 1073.5970 1104.4159 1146.6324 1174.0162 1178.3922 1188.7777 1202.2144 1215.7212 1246.4169 1254.2956 1273.4193 1297.0406 1309.2289 1321.3313 1335.2471 1341.4463 1369.5836 1383.2669 1386.0154 1386.7280 1388.5804 1451.2696 1452.1015 1452.2116 1452.3197 1453.0838 1455.6746 1456.7689 1458.9904 1658.6348 1661.1620 1662.6165 1674.9153 1683.4502 1684.7595 3000.8970 3002.3697 3003.3799 3007.2041 3008.1486 3046.9271 3057.9724 3073.2559 3092.3391 3096.6683 3097.4685 3100.6401 3141.0496 3142.1812 3143.5886 3145.4997 3524.8234 3527.3147 6.0482 5.1548 5.0413 4.6718 3.1396 1.7230 5.1753 4.4657 5.6343 4.6304 4.6417 6.6155 5.2793 3.7873 6.5096 1.2412 3.7035 1.3044 1.0603 3.9475 6.3380 7.5752 6.6446 6.5770 7.6865 4.3581 8.2844 7.2086 7.8795 6.6059 4.7269 4.6631 4.1995 4.6572 4.2211 4.2786 3.4477 4.0526 3.0925 3.2145 2.6747 3.0940 3.2994 2.1223 4.4931 2.4238 2.9430 3.6179 3.5664 3.3112 4.4959 4.3266 4.7540 6.3387 6.1428 6.1363 6.5043 5.4671 5.8460 4.8399 4.5313 3.8458 3.3286 2.5621 2.2154 2.0844 2.9295 3.2955 1.6801 1.6700 1.6507 1.6875 2.4606 2.6922 3.7240 2.9889 3.0016 2.8479 2.9113 2.9374 1.5786 1.3262 1.4118 1.4952 1.2634 1.5929 1.7089 1.3373 1.5044 1.4781 1.2521 1.2439 1.2448 1.2400 1.0492 1.0560 1.0521 1.0502 1.0566 1.0590 1.0567 1.0541 10.0341 9.7472 10.0280 9.7165 9.5623 9.9561 1.0386 1.0802 1.0381 1.0374 1.0382 1.0842 1.0842 1.0846 1.0959 1.0962 1.0945 1.0944 1.1022 1.1011 1.1023 1.1018 1.0644 1.0643 0.0010 0.0026 0.0038 0.0045 0.0052 0.0031 0.0111 0.0112 0.0161 0.0143 0.0166 0.0267 0.0223 0.0184 0.0333 0.0075 0.0228 0.0116 0.0101 0.0415 0.0823 0.1466 0.1410 0.1488 0.1800 0.1638 0.3679 0.3440 0.3971 0.3794 0.2997 0.3237 0.3678 0.4558 0.4803 0.5685 0.4634 0.6055 0.5100 0.5760 0.4895 0.5704 0.6188 0.4035 0.9236 0.5099 0.6522 0.8113 0.8499 0.8136 1.1590 1.1972 1.4680 2.3597 2.4699 2.5295 2.8184 2.5965 2.8434 2.5872 2.5085 2.1592 1.8864 1.4874 1.2888 1.2280 1.7495 2.0634 1.0780 1.0725 1.0665 1.0918 1.6039 1.8283 2.6762 2.3153 2.4376 2.3300 2.4240 2.5013 1.3746 1.2139 1.3086 1.4286 1.2522 1.6086 1.7579 1.4047 1.5950 1.6335 1.4115 1.4079 1.4104 1.4087 1.3020 1.3120 1.3073 1.3051 1.3145 1.3221 1.3212 1.3221 16.2640 15.8473 16.3323 16.0600 15.9667 16.6501 5.5104 5.7369 5.5171 5.5273 5.5351 5.9306 5.9737 6.0355 6.1742 6.1933 6.1870 6.1992 6.4073 6.4055 6.4181 6.4229 7.7919 7.8021 0.0961 0.3416 0.7305 0.6376 0.4691 0.6052 0.5211 0.7135 0.8300 4.6491 6.3798 0.5712 6.0563 8.5118 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