Gaussian 09 GINC-KIMIK2035 CBGUSER 000251846 EM64L-G09RevD.01 8-Feb-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 367.18416099999973 0 1 AuxInfo=1/0/N:27,25,26,21,23,22,24,15,14,17,19,18,20,13,10,11,12,9,8,16,7,5,6,3,4,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(16,17)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,27.4/rA:44P4OOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s9;s10;s13s14;s6s7s9;s11;s12;s11;s12;s17;s18;s19;s20;s21s23;s22s24;s6;s10;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24296.inp" -scrdir="/scratch/" chk=000251846.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 000251846 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 31 16 16 16 16 16 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 1 1 1 1 1 30.9737634 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 2 3 4 5 8 11 12 16 27 16 9 10 13 16 14 28 17 19 18 20 15 29 15 30 31 21 32 22 33 23 34 24 35 25 36 26 37 25 38 26 39 40 41 42 43 44 1.6588 1.6554 1.6355 1.4608 1.3836 1.3988 1.4076 1.3857 1.4521 1.209 1.4085 1.4036 1.4078 1.4766 1.3935 1.0948 1.3997 1.4012 1.3972 1.3999 1.3933 1.0949 1.4026 1.0919 1.0891 1.398 1.0926 1.3977 1.0967 1.3959 1.0887 1.397 1.0873 1.3991 1.0904 1.3999 1.0903 1.4005 1.0899 1.4 1.0895 1.0884 1.0883 1.0949 1.0945 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 4 1 1 1 16 2 2 9 8 8 13 8 8 14 3 3 17 4 4 18 9 9 15 10 10 15 13 13 14 6 6 7 11 11 21 12 12 22 11 11 23 12 12 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 6 6 6 42 42 43 1 1 1 1 1 1 2 3 4 6 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 3 4 5 4 5 5 8 11 12 27 9 10 10 13 16 16 14 28 28 17 19 19 18 20 20 15 29 29 15 30 30 14 31 31 7 9 9 21 32 32 22 33 33 23 34 34 24 35 35 25 36 36 26 37 37 25 38 38 26 39 39 23 40 40 24 41 41 42 43 44 43 44 44 96.9803 98.4293 118.941 99.8784 116.9149 121.1511 117.7406 116.6357 116.5277 116.2997 116.7991 121.1033 121.8585 118.0641 121.5362 120.3997 118.669 120.6882 120.6321 121.7675 115.1865 122.8709 120.9492 115.5426 123.2828 120.632 118.8361 120.5319 120.5862 119.5903 119.8229 120.1834 119.9654 119.8509 120.5637 108.9281 130.5 117.7497 121.6394 120.6108 117.5988 121.7348 120.6663 118.083 119.9241 121.9926 117.8005 120.4374 121.7606 120.6411 119.3802 119.9785 120.5867 119.3376 120.0757 120.3401 119.6713 119.9885 120.3533 119.6354 120.011 120.3141 119.868 119.8179 120.376 119.8171 119.8068 102.5132 109.641 109.561 112.12 111.953 110.7299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 27 27 16 16 16 2 2 10 10 2 2 9 9 8 8 16 16 8 8 13 13 8 8 28 28 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 9 9 29 29 10 10 30 30 11 11 32 32 12 12 33 33 11 11 34 34 12 12 35 35 17 17 36 36 18 18 37 37 19 19 38 38 20 20 39 39 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 2 2 2 3 3 3 4 4 4 8 8 11 11 12 12 16 16 27 27 27 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 15 15 15 15 15 15 15 15 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 8 8 8 11 11 11 12 12 12 9 10 17 19 18 20 7 9 42 43 44 13 16 13 16 14 28 14 28 15 29 15 29 6 7 6 7 15 30 15 30 21 32 21 32 23 34 23 34 22 33 22 33 24 35 24 35 14 31 14 31 13 31 13 31 25 36 25 36 26 37 26 37 25 38 25 38 26 39 26 39 23 40 23 40 24 41 24 41 21 40 21 40 22 41 22 41 79.1633 -179.7164 -46.9106 172.9877 73.1285 -59.5022 104.9261 -156.4175 -26.4647 125.147 -60.3692 60.7226 -123.9567 -70.2999 114.9804 0.0514 179.1174 179.8323 -60.9096 60.8031 174.4602 -5.6328 0.0211 179.9281 -174.8479 3.9693 -0.6458 178.1714 0.6847 -179.2761 -179.2234 0.8158 154.8226 -26.2351 -25.2725 153.6698 0.5763 -179.7302 -178.2416 1.4519 175.0958 -5.0471 0.1383 179.9954 -175.105 4.6962 0.1583 179.9595 -174.7769 5.3502 -0.4773 179.6498 174.7743 -4.7901 0.1917 -179.3726 -0.7593 179.4459 179.2009 -0.594 0.1134 179.9085 -179.5794 0.2156 -0.2637 179.8493 179.8777 -0.0093 0.3902 -179.5557 -179.7355 0.3185 -0.3328 179.8126 179.8703 0.0158 0.1853 -179.9932 179.7436 -0.4349 0.0941 -179.8867 179.9805 -0.0004 -0.0351 -179.9174 179.9104 0.0281 0.2137 -179.8054 -179.9322 0.0487 -0.2625 179.6198 179.9167 -0.201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 264 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= 20100 NPrTT= 102995 LenC2= 16714 LenP2D= 50464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.24D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00250 0.01016 0.01231 0.01678 0.01732 0.01857 0.01897 0.02031 0.02043 0.02059 0.02070 0.02083 0.02087 0.02091 0.02091 0.02098 0.02101 0.02103 0.02105 0.02106 0.02108 0.02109 0.02111 0.02113 0.02114 0.02118 0.02119 0.02123 0.02136 0.02149 0.02275 0.02333 0.02426 0.03592 0.04944 0.06003 0.10159 0.10653 0.12615 0.13887 0.14585 0.15968 0.15972 0.15988 0.15995 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16022 0.16033 0.16049 0.16105 0.16315 0.16974 0.20691 0.21628 0.21989 0.21996 0.22002 0.22026 0.22052 0.22617 0.23493 0.23600 0.24116 0.24493 0.24729 0.24987 0.25089 0.25352 0.25501 0.25785 0.29594 0.32745 0.34042 0.34256 0.34265 0.34289 0.34293 0.34400 0.34536 0.34606 0.34769 0.34794 0.34840 0.34882 0.34934 0.34975 0.35003 0.35049 0.35157 0.35801 0.37980 0.40399 0.41361 0.41511 0.41664 0.41838 0.41873 0.42332 0.42494 0.44005 0.44692 0.45069 0.45505 0.45627 0.45650 0.45703 0.45845 0.45948 0.45969 0.46049 0.46143 0.46420 0.47821 0.48482 0.49618 0.61530 0.91827 1.09655 RFO step: Lambda=-5.08476175D-08. 1 2 3 0.00160585 0.00000101 0.00000000 0.00000050 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.27272 3.28031 3.24586 2.99241 2.68127 2.71041 2.71302 2.65100 2.79841 2.36799 2.69067 2.66823 2.68889 2.81969 2.66365 2.06779 2.66879 2.66428 2.66282 2.66300 2.65977 2.06480 2.67407 2.06960 2.06844 2.67159 2.06886 2.67164 2.07011 2.66930 2.06710 2.66927 2.06720 2.67222 2.07005 2.67261 2.06999 2.67388 2.07002 2.67375 2.07010 2.06947 2.06975 2.07662 2.08458 2.08421 1.71576 1.75653 2.05773 1.73482 2.04776 2.08454 2.14457 2.13813 2.15858 2.01188 2.08751 2.07475 2.11630 2.05710 2.13198 2.09385 2.08914 2.07214 2.12189 2.13609 2.01583 2.12964 2.13310 2.01069 2.13829 2.11613 2.06002 2.10700 2.09634 2.08629 2.10050 2.09110 2.09299 2.09910 2.12260 1.93603 2.22439 2.06495 2.10436 2.11387 2.05881 2.11726 2.10705 2.07344 2.08300 2.12674 2.06940 2.08642 2.12736 2.10744 2.07944 2.09629 2.10951 2.07667 2.09700 2.10045 2.08456 2.09814 2.09954 2.08417 2.09945 2.09037 2.09657 2.09625 2.09074 2.09679 2.09566 1.82773 1.92565 1.92367 1.94114 1.93982 1.90506 1.33356 3.10096 -0.88355 -3.13451 1.36291 -0.91052 1.67051 -2.86081 -0.61143 2.05519 -1.18831 0.73175 -2.46995 -0.68891 2.50183 -0.01217 3.11110 -3.14067 -1.05037 1.05480 3.02219 -0.14357 -0.01501 3.10241 -3.04196 0.09385 -0.00402 3.13180 0.02172 -3.12818 -3.09625 0.03704 2.89683 -0.26441 -0.26943 2.85252 0.01692 -3.13554 -3.11873 0.01201 3.08465 -0.06105 0.00705 -3.13866 -3.07751 0.06763 0.00422 -3.13383 -3.09405 0.03591 -0.00519 3.12477 3.08735 -0.05097 -0.00494 3.13993 -0.00936 3.13114 3.14076 -0.00192 -0.01035 3.13233 -3.14099 0.00169 -0.01210 3.13638 3.13363 -0.00108 0.00927 -3.13734 -3.12075 0.01581 -0.01062 3.13896 3.12734 -0.00627 0.01114 -3.13709 -3.13381 0.00114 0.00592 -3.13626 3.14056 -0.00162 -0.00324 3.13844 -3.13975 0.00193 0.00568 -3.13532 3.13923 -0.00178 -0.00721 3.13429 3.14108 -0.00060 0.00001 0.00003 0.00007 -0.00007 0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 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0.00030 -0.00004 -0.00003 -0.00010 -0.00009 -0.00006 -0.00005 -0.00003 -0.00002 0.00006 0.00005 0.00004 0.00003 -0.00004 0.00003 -0.00001 0.00006 0.00002 -0.00002 -0.00016 -0.00020 0.00003 0.00000 0.00000 -0.00003 -0.00005 0.00001 -0.00006 -0.00001 0.00007 0.00002 -0.00001 -0.00005 -0.00017 -0.00005 -0.00013 0.00000 -0.00006 -0.00002 -0.00003 0.00002 0.00018 0.00006 0.00012 0.00000 0.00012 0.00023 0.00036 -0.00020 0.00017 0.00001 0.00017 0.00005 -0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00011 -0.00002 -0.00009 0.00008 -0.00005 -0.00024 -0.00017 -0.00034 -0.00001 0.00004 -0.00008 0.00003 -0.00001 0.00006 -0.00005 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00005 0.00005 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00007 0.00010 0.00005 -0.00002 -0.00003 -0.00005 0.00005 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00004 -0.00004 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00028 0.00020 0.00020 -0.00160 -0.00169 -0.00159 -0.00017 -0.00019 -0.00020 -0.00037 -0.00043 -0.00029 -0.00023 -0.00031 -0.00031 0.00014 0.00018 -0.00016 -0.00016 -0.00016 0.00010 0.00037 0.00017 0.00044 -0.00007 0.00006 -0.00014 0.00000 -0.00003 -0.00005 -0.00030 -0.00032 -0.00038 -0.00034 -0.00010 -0.00006 -0.00004 -0.00004 -0.00017 -0.00018 0.00012 0.00025 0.00006 0.00019 -0.00011 -0.00007 -0.00006 -0.00001 0.00009 0.00027 0.00009 0.00027 -0.00007 -0.00005 -0.00007 -0.00005 -0.00014 -0.00013 -0.00012 -0.00011 0.00017 0.00017 0.00018 0.00017 -0.00006 0.00000 -0.00019 -0.00013 0.00003 -0.00001 -0.00015 -0.00019 0.00006 0.00003 0.00001 -0.00002 -0.00006 0.00002 -0.00009 0.00000 0.00006 0.00004 0.00000 -0.00002 -0.00016 -0.00003 -0.00012 0.00001 -0.00006 -0.00004 -0.00002 -0.00001 0.00018 0.00004 0.00009 -0.00004 3.27284 3.28054 3.24623 2.99221 2.68145 2.71042 2.71318 2.65105 2.79839 2.36801 2.69067 2.66821 2.68887 2.81968 2.66367 2.06778 2.66880 2.66428 2.66277 2.66302 2.65978 2.06480 2.67405 2.06959 2.06844 2.67159 2.06887 2.67167 2.07009 2.66930 2.06709 2.66926 2.06719 2.67221 2.07004 2.67258 2.06998 2.67387 2.07002 2.67376 2.07010 2.06947 2.06975 2.07662 2.08459 2.08421 1.71573 1.75664 2.05771 1.73473 2.04784 2.08448 2.14433 2.13796 2.15824 2.01188 2.08755 2.07467 2.11633 2.05709 2.13205 2.09380 2.08912 2.07215 2.12190 2.13611 2.01585 2.12961 2.13310 2.01064 2.13835 2.11612 2.06006 2.10697 2.09634 2.08628 2.10051 2.09112 2.09296 2.09910 2.12257 1.93596 2.22449 2.06500 2.10434 2.11384 2.05877 2.11731 2.10705 2.07343 2.08303 2.12672 2.06938 2.08640 2.12740 2.10740 2.07946 2.09631 2.10952 2.07664 2.09702 2.10048 2.08456 2.09811 2.09953 2.08421 2.09943 2.09037 2.09659 2.09623 2.09076 2.09680 2.09563 1.82773 1.92569 1.92366 1.94113 1.93982 1.90505 1.33384 3.10116 -0.88335 -3.13610 1.36122 -0.91211 1.67034 -2.86100 -0.61163 2.05482 -1.18874 0.73146 -2.47019 -0.68921 2.50152 -0.01204 3.11128 -3.14083 -1.05053 1.05465 3.02229 -0.14321 -0.01484 3.10285 -3.04203 0.09391 -0.00415 3.13179 0.02168 -3.12823 -3.09655 0.03672 2.89646 -0.26474 -0.26953 2.85246 0.01688 -3.13558 -3.11890 0.01183 3.08477 -0.06080 0.00711 -3.13846 -3.07763 0.06756 0.00416 -3.13384 -3.09396 0.03618 -0.00510 3.12504 3.08728 -0.05101 -0.00501 3.13988 -0.00950 3.13101 3.14064 -0.00203 -0.01018 3.13250 -3.14082 0.00186 -0.01216 3.13638 3.13344 -0.00121 0.00930 -3.13735 -3.12091 0.01562 -0.01056 3.13898 3.12734 -0.00629 0.01108 -3.13707 -3.13389 0.00114 0.00597 -3.13622 3.14056 -0.00164 -0.00340 3.13841 -3.13987 0.00194 0.00563 -3.13536 3.13921 -0.00179 -0.00703 3.13434 3.14118 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000010 0.008135 0.001606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.310541e-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 R44 R45 R46 1 1 1 1 2 3 4 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 2 3 4 5 8 11 12 16 27 16 9 10 13 16 14 28 17 19 18 20 15 29 15 30 31 21 32 22 33 23 34 24 35 25 36 26 37 25 38 26 39 40 41 42 43 44 1.7319 1.7359 1.7176 1.5835 1.4189 1.4343 1.4357 1.4029 1.4809 1.2531 1.4238 1.412 1.4229 1.4921 1.4095 1.0942 1.4123 1.4099 1.4091 1.4092 1.4075 1.0926 1.4151 1.0952 1.0946 1.4137 1.0948 1.4138 1.0955 1.4125 1.0939 1.4125 1.0939 1.4141 1.0954 1.4143 1.0954 1.415 1.0954 1.4149 1.0954 1.0951 1.0953 1.0989 1.1031 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 4 1 1 1 16 2 2 9 8 8 13 8 8 14 3 3 17 4 4 18 9 9 15 10 10 15 13 13 14 6 6 7 11 11 21 12 12 22 11 11 23 12 12 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 6 6 6 42 42 43 1 1 1 1 1 1 2 3 4 6 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 3 4 5 4 5 5 8 11 12 27 9 10 10 13 16 16 14 28 28 17 19 19 18 20 20 15 29 29 15 30 30 14 31 31 7 9 9 21 32 32 22 33 33 23 34 34 24 35 35 25 36 36 26 37 37 25 38 38 26 39 39 23 40 40 24 41 41 42 43 44 43 44 44 98.3056 100.6416 117.8992 99.3978 117.3278 119.4352 122.8746 122.506 123.6777 115.2725 119.6057 118.8743 121.2549 117.8631 122.1537 119.9688 119.699 118.7247 121.5755 122.3892 115.4985 122.0192 122.2179 115.2041 122.5152 121.2452 118.0307 120.7223 120.1116 119.5353 120.3501 119.8114 119.9192 120.2693 121.6161 110.9263 127.4479 118.3128 120.5709 121.1158 117.9613 121.3103 120.7249 118.7995 119.3472 121.853 118.5681 119.5428 121.8888 120.7472 119.1429 120.1087 120.8658 118.9842 120.1494 120.3471 119.4366 120.2147 120.2949 119.4142 120.2898 119.7693 120.1244 120.1064 119.7906 120.137 120.0724 104.7213 110.3317 110.2179 111.2193 111.1437 109.152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 27 27 16 16 16 2 2 10 10 2 2 9 9 8 8 16 16 8 8 13 13 8 8 28 28 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 9 9 29 29 10 10 30 30 11 11 32 32 12 12 33 33 11 11 34 34 12 12 35 35 17 17 36 36 18 18 37 37 19 19 38 38 20 20 39 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 2 2 2 3 3 3 4 4 4 8 8 11 11 12 12 16 16 27 27 27 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 15 15 15 15 15 15 15 15 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 8 8 8 11 11 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0.1107 0.3257 -179.6407 179.8646 -0.1018 -0.413 179.5817 179.9708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.18416099999973 AuxInfo=1/0/N:27,25,26,21,23,22,24,15,14,17,19,18,20,13,10,11,12,9,8,16,7,5,6,3,4,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(16,17)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,27.4/rA:44P4OOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s9;s10;s13s14;s6s7s9;s11;s12;s11;s12;s17;s18;s19;s20;s21s23;s22s24;s6;s10;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.658780 0.000000 1.655366 2.481772 0.000000 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4.717265 2.168570 8.887695 8.704402 9.416588 7.288544 5.080216 3.449889 5.066326 1.093916 5.719148 3.923659 5.719822 2.196453 6.019855 3.454985 8.833487 6.876313 9.643447 9.350547 10.507896 5.238676 4.350886 5.196506 0.000000 5.317938 6.887764 4.656045 5.863335 4.925840 10.413623 8.670570 7.404523 8.524284 7.174994 3.418927 6.613668 9.330419 8.114394 9.151914 9.087079 2.169559 7.529110 3.926163 6.766458 1.095424 8.479565 3.441302 7.826018 2.180292 8.620009 11.219458 6.481020 10.251083 8.211402 9.965677 2.513038 7.706024 5.019592 6.301170 0.000000 5.315132 5.480674 6.952979 4.650504 5.234712 5.882363 3.951824 6.443491 6.339200 7.770107 7.733890 3.411697 7.637951 8.840747 8.784917 5.184877 7.861555 2.167822 8.714666 3.925500 8.962832 1.095390 9.721132 3.441826 9.835434 2.180883 5.333188 8.065275 7.847796 9.850239 9.760763 7.310912 2.504344 8.830595 5.018984 9.288067 0.000000 6.065448 7.102092 4.575117 6.046976 6.805438 11.321007 9.692762 7.759826 9.170480 7.227246 3.422154 7.182505 9.979232 8.245152 9.578760 9.967250 3.934836 8.458012 2.171641 7.158599 3.441859 9.567686 1.095405 8.455239 2.182204 9.574530 12.300335 6.172912 11.052220 8.124327 10.408326 5.029561 8.710161 2.528286 6.299341 4.349751 10.554647 0.000000 6.068346 6.973169 6.994325 4.571728 6.386878 9.405885 7.158059 8.342334 8.936353 9.282087 7.115464 3.419317 10.356104 10.642707 11.130173 8.318628 7.259539 3.938029 7.570199 2.171422 7.838081 3.442732 8.137038 1.095449 8.262615 2.182982 9.270627 9.043100 10.927119 11.416304 12.216121 7.197900 5.033352 7.723593 2.528528 8.203039 4.351034 8.702057 0.000000 6.504567 7.908500 5.332630 6.706464 6.665499 11.892385 10.153835 8.512698 9.820691 8.072351 3.901807 7.628414 10.622253 9.037603 10.278120 10.523280 3.448526 8.806353 3.444484 7.551175 2.180206 9.799978 2.180805 8.707258 1.095118 9.763903 12.791142 7.139875 11.642164 8.955271 11.084153 4.359285 9.089718 4.363683 6.779464 2.513206 10.742497 2.515530 8.911437 0.000000 6.505933 7.069284 7.882471 5.328042 6.544889 8.305947 6.243062 8.273159 8.465843 9.467595 8.330638 3.895485 9.840243 10.695207 10.864463 7.484129 8.406105 3.449954 9.081018 3.443866 9.231205 2.180648 9.855184 2.180500 9.925500 1.095267 7.814596 9.519634 10.177956 11.621141 11.897417 8.047022 4.356873 9.229250 4.363662 9.514192 2.514348 10.565444 2.516236 10.683285 0.000000 7.369827 6.180855 8.712818 7.945909 7.320230 2.056105 3.772971 5.760178 4.440453 6.896143 10.023420 7.772940 4.580639 6.970082 5.938639 3.316686 10.382389 6.612602 11.097304 9.031873 11.776800 6.958304 12.406757 9.268435 12.720216 8.330294 1.098899 7.870502 3.855032 8.001883 6.349585 9.701896 5.635055 10.987506 9.916666 12.203959 6.312634 13.265810 10.319194 13.784109 8.783220 0.000000 6.267148 5.424218 7.786372 6.830535 5.972043 2.131891 2.691837 5.235322 4.092330 6.502191 8.982389 6.513642 4.624282 6.827234 6.013538 2.727797 9.171413 5.277886 10.157763 7.745865 10.526868 5.564066 11.390790 7.926356 11.561176 6.953833 1.103114 7.379939 4.177399 7.900540 6.618638 8.407552 4.325109 10.190817 8.673668 10.862862 4.897695 12.313574 8.979771 12.593449 7.410514 1.817122 0.000000 6.299137 5.172478 7.732227 6.559514 6.444084 2.130313 2.685157 5.151788 4.110096 6.460071 9.033819 6.247534 4.776649 6.886940 6.160542 2.727818 9.475148 5.069619 10.044204 7.435572 10.861624 5.359945 11.359407 7.617260 11.733099 6.693619 1.102916 7.285145 4.429215 7.968923 6.828342 8.876031 4.184348 9.895230 8.342435 11.349901 4.767149 12.183664 8.648817 12.798559 7.163170 1.816137 1.797661 0.000000 0.2017710 0.1375223 0.0873508 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= 294 294 294 294 296 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 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= 20100 NPrTT= 102995 LenC2= 16414 LenP2D= 49161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.64D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 291 291 293 293 293 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1562.59382529134 -1562.39216038200 0.201664909336 -1562.88820527309 -0.496044891092 -1563.17079022219 -0.282584949095 -1563.23602760235 -0.065237380162 -1563.24252600253 -0.006498400178 -1563.24346266213 -0.000936659600 -1563.24363167478 -0.000169012655 -1563.24365155066 -0.000019875879 -1563.24379051363 -0.000138962965 -1563.24379859735 -0.000008083722 -1563.24379372891 0.000004868441 -1563.24380462095 -0.000010892040 -1563.24380482504 -0.000000204095 -1563.24380483617 -0.000000011130 -1563.24380483684 -0.000000000672 -1563.24380483690 -0.000000000060 -1563.24380483686 0.000000000046 -1563.24380484 18 1.558325967235e+03 -8.942076682660e+03 3.182588920075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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. -2.34480039e-01 -3.51867583e-01 6.36376126e-02 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 15 8 8 8 8 8 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 1 1 1 1 1 -0.008953920 -0.029081697 -0.097036692 -0.015811433 0.000548729 -0.013412605 0.007351492 -0.023218562 -0.007674407 0.009793765 0.015794934 -0.019393948 -0.000515208 0.032546401 0.134885060 -0.007705905 -0.017584152 0.000724707 0.032297745 0.058826974 -0.003185780 -0.013922982 -0.010099678 0.001076121 0.003399939 -0.003005808 0.000977317 0.008338114 -0.000041865 -0.003139771 0.013176468 -0.008873852 -0.006804938 0.006733014 0.015474045 -0.009532251 -0.012822562 0.002005277 0.002566656 0.002257741 -0.010781293 0.004362059 -0.003873802 -0.008789887 0.004415157 -0.024717802 -0.047416577 0.003136866 -0.004891243 0.000210021 0.006700939 -0.007971812 -0.008007549 -0.001646535 -0.001270865 -0.000593814 -0.001426901 -0.000032317 -0.000616494 -0.000230201 0.005637296 0.002187872 0.009212571 -0.008240826 0.004908512 0.001976849 0.007766157 -0.000061864 -0.008968595 0.008892019 0.007375458 0.001513912 0.010746237 0.000704236 0.001600031 -0.002062633 0.010236676 0.002078644 -0.005667693 -0.002067140 -0.000333155 -0.001348693 0.002353085 -0.000622450 0.001555138 0.000233924 -0.000550901 0.001249465 -0.002020058 0.000160911 -0.002234312 -0.002786143 0.001515300 -0.001978281 -0.000396770 -0.000536662 0.003236837 -0.000239193 0.001067402 -0.002382539 -0.000331788 -0.002200502 0.003559763 -0.002850146 -0.000799469 0.001336783 0.000300721 0.003121373 -0.003204060 0.001211769 0.000310598 0.002450386 -0.000143287 -0.002957672 0.003167694 0.002702437 0.000336904 0.004755806 0.000022796 0.000630308 -0.000614651 0.004909824 0.000656985 -0.005011687 0.004643201 -0.001178569 -0.001710452 0.006437220 0.002403020 -0.000756179 0.005373506 -0.003797683 0.134885060 0.017825300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1563.28709056332 -1563.28708712529 0.000003438033 -1563.28708030637 0.000006818924 -1563.28708886676 -0.000008560394 -1563.28723941235 -0.000150545593 -1563.28724797769 -0.000008565339 -1563.28724539996 0.000002577735 -1563.28724835540 -0.000002955443 -1563.28724844761 -0.000000092215 -1563.28724844889 -0.000000001280 -1563.28724844930 -0.000000000401 -1563.28724844927 0.000000000023 -1563.28724844934 -0.000000000066 -1563.28724845 13 1.556277879209e+03 -8.772121948400e+03 3.099056891976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.16588 0.16469 0.52973 0.53463 0.57484 0.34665 0.33158 0.16040 1.13237 0.85935 0.93879 0.94637 1.10035 1.14748 1.17581 0.37115 0.36859 0.46792 1.13238 0.85934 0.93607 0.96471 1.00146 1.14563 1.26926 0.28206 0.46363 0.49520 1.13238 0.85933 0.93925 0.95237 1.26362 0.98935 1.16464 0.49669 0.26657 0.46229 1.13275 0.85898 0.97151 1.00816 1.18716 1.18124 0.93446 0.47175 0.46629 0.32784 1.13240 0.85929 0.95080 0.89554 1.02251 1.13384 1.25812 0.21093 0.35224 0.47505 1.13250 0.85916 0.97172 0.86723 1.25792 1.10319 1.02372 0.40969 0.23270 0.38424 1.17447 0.81385 0.77178 0.35839 0.88077 0.82238 0.81424 -0.03062 0.00679 0.13944 1.17431 0.81388 0.75163 0.47594 0.89874 0.89695 0.82492 -0.06906 -0.08071 0.19824 1.17436 0.81405 0.75541 0.53937 0.94402 0.89634 0.78615 0.18125 -0.00897 0.22990 1.17450 0.81404 0.77607 0.31575 0.72742 0.84602 0.94203 -0.06517 0.18817 -0.09902 1.17449 0.81403 0.77674 0.31447 0.93946 0.72228 0.85520 -0.07676 -0.06438 0.17648 1.17441 0.81399 0.75698 0.56424 0.94273 0.90664 0.75296 0.17896 -0.01361 0.22142 1.17444 0.81412 0.75975 0.52995 0.90667 0.93779 0.75081 0.00437 0.11397 0.20963 1.17440 0.81416 0.75444 0.53075 0.90563 0.93148 0.77462 0.02391 0.09612 0.22709 1.17460 0.81384 0.80255 0.24943 0.79887 0.91585 0.73649 0.05945 0.07113 0.17393 1.17436 0.81412 0.75262 0.54024 0.93656 0.79033 0.90120 0.08420 0.23599 0.10458 1.17435 0.81403 0.75455 0.55287 0.89823 0.94552 0.78673 0.09619 0.09451 0.21934 1.17437 0.81411 0.75345 0.54248 0.90933 0.78858 0.92260 0.05804 0.23289 0.17265 1.17437 0.81413 0.75339 0.54032 0.91422 0.91025 0.79779 0.17314 0.04535 0.23420 1.17443 0.81415 0.75735 0.52612 0.90669 0.76559 0.92738 -0.02501 0.22608 0.12783 1.17443 0.81415 0.75739 0.52508 0.91750 0.90892 0.77336 0.13911 -0.02858 0.22973 1.17443 0.81418 0.75776 0.51588 0.91646 0.76874 0.91547 0.04484 0.23363 0.05266 1.17443 0.81419 0.75739 0.51489 0.90656 0.91808 0.77690 0.06285 0.04741 0.22312 1.17441 0.81420 0.75510 0.52759 0.93619 0.77360 0.89609 0.14406 0.22317 0.00132 1.17441 0.81420 0.75483 0.52683 0.88964 0.93675 0.77950 0.01622 0.14001 0.21521 1.17437 0.81432 0.75201 0.67086 0.88676 0.76424 0.97739 0.16851 0.09001 0.20183 0.50710 0.20340 0.51099 0.21112 0.51434 0.24747 0.51464 0.24824 0.50647 0.20296 0.50298 0.17396 0.51076 0.22914 0.51097 0.23312 0.51497 0.25293 0.51532 0.25448 0.51534 0.25227 0.51559 0.25441 0.51532 0.25315 0.51565 0.25596 0.51299 0.25301 0.50948 0.24667 0.50953 0.24624 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 P O O O O O 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 H H H H H 1.298669 -0.508196 -0.549747 -0.526509 -0.540142 -0.290712 -0.242066 0.248514 0.115180 -0.311876 0.380191 0.367968 -0.298720 -0.201499 -0.232601 0.203868 -0.334201 -0.336329 -0.368510 -0.357138 -0.200602 -0.211074 -0.194052 -0.195815 -0.245730 -0.247592 -0.500310 0.289500 0.277888 0.238188 0.237115 0.290565 0.323056 0.260106 0.255909 0.232104 0.230199 0.232394 0.229998 0.231533 0.228397 0.234001 0.243848 0.244230 0.00000 -4.16339232e-01 -5.66370643e-01 -3.08444516e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0582 -1.4396 -0.0784 1.7884 -123.2891 -140.1564 -168.0859 -1.7683 -6.1163 -1.3955 20.5547 3.6874 -24.2421 -1.7683 -6.1163 -1.3955 -44.3806 24.2746 54.6159 -40.1423 8.6401 40.3585 23.0479 -5.3185 5.6556 5.2413 -7494.9502 -5399.9382 -790.9467 -404.4170 13.6721 132.9977 263.7165 135.8103 412.1636 -2416.5880 -1545.9303 -1253.5992 120.9447 -97.7732 -62.6644 0 -1563.2872484 4.309E-9 2.058E-5 15.2819184,2.7414944,-18.0234128,-1.3147084,-4.5472869,-1.0375119 C01 [X(C20H17O6P1)] -0.4163392 -0.5663706 -0.0308445 @ -0.000047715 -0.000007635 0.000153744 0.000029600 0.000018494 -0.000054008 0.000017466 -0.000037639 0.000007270 0.000033352 0.000041038 -0.000048625 0.000007991 -0.000011886 -0.000071303 -0.000039896 0.000002345 0.000003427 -0.000004808 0.000014821 -0.000000611 -0.000033664 -0.000035474 0.000027849 -0.000009083 0.000002932 0.000015270 0.000007153 0.000006945 -0.000020079 -0.000014394 0.000007254 -0.000029202 -0.000022840 0.000019576 0.000008815 -0.000002252 0.000010256 -0.000012188 -0.000010133 -0.000003748 -0.000000740 0.000005587 0.000000428 -0.000005898 0.000051433 -0.000002250 -0.000008618 0.000013953 -0.000001544 0.000000860 -0.000001636 -0.000019156 -0.000011476 -0.000003596 -0.000003863 -0.000002599 0.000011087 0.000005696 0.000003360 -0.000000525 0.000003030 0.000006105 0.000006444 0.000015685 0.000008164 -0.000001845 0.000005038 0.000003180 0.000008750 -0.000003021 0.000010429 -0.000003429 -0.000007624 0.000000295 -0.000007525 -0.000005858 -0.000000903 0.000010300 -0.000009556 -0.000000684 -0.000004107 0.000002173 0.000001641 -0.000002364 -0.000001846 -0.000000950 -0.000003493 0.000001344 -0.000009069 -0.000002178 0.000003018 -0.000000112 -0.000000217 -0.000006685 0.000000426 0.000005884 -0.000001892 0.000011675 0.000002965 0.000000140 0.000000269 -0.000001963 0.000000049 0.000004139 -0.000000252 -0.000005079 -0.000002618 0.000002502 -0.000001001 0.000002719 0.000000808 -0.000000661 0.000000530 -0.000000560 0.000002690 0.000007071 -0.000000526 -0.000004598 -0.000003051 0.000004853 0.000000664 0.000004192 -0.000000033 0.000002232 0.000000012 -0.000001728 0.000003354 -0.000000248 0.000000633 0.000001813 0.000001539 367.18416099999973 AuxInfo=1/0/N:27,25,26,21,23,22,24,15,14,17,19,18,20,13,10,11,12,9,8,16,7,5,6,3,4,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(16,17)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,27.4/rA:44P4OOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s9;s10;s13s14;s6s7s9;s11;s12;s11;s12;s17;s18;s19;s20;s21s23;s22s24;s6;s10;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000251846 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H17O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.18416099999973 0 1 AuxInfo=1/0/N:27,25,26,21,23,22,24,15,14,17,19,18,20,13,10,11,12,9,8,16,7,5,6,3,4,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(16,17)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,27.4/rA:44P4OOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s9;s10;s13s14;s6s7s9;s11;s12;s11;s12;s17;s18;s19;s20;s21s23;s22s24;s6;s10;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25350.inp" -scrdir="/scratch/" chk=000251846-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 000251846 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 31 16 16 16 16 16 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 1 1 1 1 1 30.9737634 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000207 0.000051 0.089198 0.026099 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.262808e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2553.4999738553 312 728 312 100 100 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 0 367.18416099999973 AuxInfo=1/0/N:27,25,26,21,23,22,24,15,14,17,19,18,20,13,10,11,12,9,8,16,7,5,6,3,4,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(16,17)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,27.4/rA:44P4OOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s9;s10;s13s14;s6s7s9;s11;s12;s11;s12;s17;s18;s19;s20;s21s23;s22s24;s6;s10;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.731850 0.000000 1.735863 2.623176 0.000000 1.717635 2.654849 2.633858 0.000000 1.583515 2.841350 2.836291 2.851512 0.000000 5.551799 4.269339 6.765355 6.334719 5.624821 0.000000 3.685850 2.816727 5.198866 4.228598 3.776729 2.319756 0.000000 2.771302 1.418868 3.314518 4.029581 3.432118 3.715184 3.032930 0.000000 3.834456 2.456956 4.677290 4.989729 4.149942 2.385302 2.463818 1.423843 0.000000 3.398244 2.437555 3.217208 4.765900 4.079420 4.845841 4.433562 1.411968 2.471270 0.000000 2.783219 4.018132 1.434289 3.355076 3.436704 8.097376 6.436569 4.681481 6.019916 4.437032 0.000000 2.783209 3.571875 4.014513 1.435667 3.386428 6.446559 4.176720 4.927481 5.595642 5.893356 4.615152 0.000000 5.062383 3.737491 5.654935 6.336683 5.258641 2.726519 3.694602 2.438380 1.422898 2.821963 6.939207 7.005989 0.000000 4.736524 3.726256 4.531350 6.157701 5.190289 5.009014 5.202581 2.439786 2.849085 1.409543 5.629211 7.235539 2.442074 0.000000 5.433699 4.233652 5.603806 6.832696 5.701760 4.129758 4.906878 2.819084 2.466432 2.447551 6.782027 7.718718 1.407489 1.415057 0.000000 4.149681 2.924536 5.404463 4.979335 4.303647 1.402851 1.253084 2.552464 1.492118 3.847819 6.725154 5.195895 2.524318 4.340439 3.824509 0.000000 3.274827 4.770110 2.494346 3.988190 3.255422 8.518920 6.800031 5.343620 6.545792 5.170972 1.412262 4.991192 7.430648 6.254444 7.310893 7.159866 0.000000 3.269436 3.646329 4.828811 2.490742 3.535921 5.510018 3.227810 4.830008 5.138187 6.024895 5.625688 1.409103 6.544523 7.246278 7.470907 4.400458 5.903249 0.000000 3.940051 4.944229 2.405406 4.132656 4.804631 9.153235 7.541098 5.624543 7.026207 5.216792 1.409876 5.410114 7.898716 6.357243 7.620837 7.796551 2.468527 6.571339 0.000000 3.939859 4.883361 4.859840 2.402098 4.476029 7.807272 5.534423 6.266511 6.994822 7.137213 5.136821 1.409202 8.402805 8.511651 9.074210 6.586953 5.440390 2.471063 5.706980 0.000000 4.651904 6.160151 3.762264 5.145146 4.566828 9.924874 8.185743 6.728905 7.943033 6.451777 2.426326 6.052249 8.780769 7.460783 8.573995 8.569180 1.413746 7.060655 2.830743 6.246873 0.000000 4.649952 5.023474 6.194491 3.757054 4.719373 6.235734 4.089903 6.150086 6.289564 7.394646 6.885734 2.419184 7.661798 8.573897 8.692759 5.330653 7.053129 1.413769 7.795382 2.830116 8.107735 0.000000 5.141661 6.296351 3.706571 5.264761 5.767974 10.469591 8.808118 6.950920 8.338592 6.484562 2.429359 6.408165 9.173549 7.540809 8.832324 9.103792 2.839435 7.630827 1.412532 6.489840 2.447162 8.764151 0.000000 5.143458 5.974946 6.221683 3.703122 5.460368 8.318165 6.063772 7.323123 7.866730 8.318576 6.500973 2.425862 9.285934 9.658044 10.092214 7.226774 6.681484 2.842586 7.092231 1.412518 7.424538 2.447543 7.804801 0.000000 5.434825 6.815333 4.237816 5.695785 5.674927 10.819713 9.095168 7.429959 8.744983 7.023045 2.806691 6.691027 9.571009 8.035557 9.264069 9.448887 2.458135 7.848649 2.452950 6.734631 1.414078 8.906577 1.414957 7.958264 0.000000 5.435234 6.037289 6.791886 4.233027 5.564021 7.630513 5.464989 7.277982 7.567559 8.434424 7.266979 2.800221 8.964034 9.689679 9.927137 6.693272 7.398356 2.459777 8.027279 2.452234 8.275849 1.414282 8.848174 1.414887 8.962968 0.000000 6.350950 5.241429 7.758298 6.881984 6.309907 1.480855 2.705709 4.969697 3.749823 6.207776 9.047903 6.683758 4.196385 6.469249 5.601138 2.436128 9.396511 5.524874 10.134850 7.948377 10.787111 5.921001 11.431672 8.210117 11.730324 7.308049 0.000000 3.199706 2.640211 2.483133 4.471560 4.070087 5.817693 5.105992 2.162419 3.449992 1.094227 3.588245 5.756875 3.915828 2.190746 3.449383 4.713395 4.467737 6.142616 4.217811 6.872438 5.670830 7.550788 5.473992 8.151096 6.099752 8.449847 7.122087 0.000000 5.938623 4.612058 6.676230 7.144098 6.009916 2.327739 3.935010 3.422297 2.163280 3.914506 7.962441 7.663688 1.092645 3.438148 2.178587 2.702054 8.395046 7.031725 8.957319 9.070747 9.751067 8.018953 10.231813 9.840549 10.593339 9.377044 3.696790 5.008219 0.000000 5.447419 4.603639 4.927394 6.868851 5.910644 6.073279 6.280427 3.430252 3.944252 2.169842 5.846586 8.043419 3.436866 1.095184 2.183559 5.435517 6.474324 8.173817 6.419638 9.258974 7.551319 9.530252 7.497680 10.468041 8.012682 10.593101 7.541337 2.522496 4.348696 0.000000 6.503633 5.327770 6.605522 7.924370 6.696846 4.751103 5.841007 3.913653 3.454300 3.440299 7.723826 8.807003 2.171625 2.182190 1.094574 4.694726 8.211500 8.526246 8.524295 10.165948 9.423344 9.720026 9.688597 11.173651 10.101599 10.977631 6.181367 4.359235 2.511666 2.520170 0.000000 2.985291 4.521352 2.751294 3.950315 2.474811 7.901319 6.192455 5.011591 6.059794 5.001300 2.183071 4.790482 6.942344 6.035807 6.936527 6.575770 1.094795 5.484916 3.457021 5.390657 2.190189 6.601062 3.934174 6.532031 3.454966 7.066835 8.723170 4.505036 7.836489 6.368382 7.832809 0.000000 2.989887 2.990736 4.658121 2.758175 3.195642 4.436352 2.137705 3.992604 4.125211 5.282739 5.647675 2.188590 5.513412 6.409734 6.508626 3.315844 5.955149 1.095452 6.689483 3.463659 7.227310 2.186616 7.843949 3.937928 8.081949 3.454143 4.538821 5.563473 5.956071 7.390242 7.542444 5.444852 0.000000 4.146083 4.817317 2.587108 4.180287 5.285914 9.045032 7.532775 5.507422 6.924161 5.068729 2.167016 5.511916 7.783096 6.209519 7.487405 7.726383 3.447904 6.668558 1.093861 5.836156 3.924228 7.915113 2.196047 7.235691 3.455223 8.166921 10.053604 4.043488 8.848706 6.260871 8.388664 4.343518 6.760216 0.000000 4.146528 5.224069 4.678909 2.584024 4.815813 8.567450 6.326992 6.611981 7.511499 7.301566 4.717265 2.168570 8.887695 8.704402 9.416588 7.288544 5.080217 3.449888 5.066327 1.093916 5.719149 3.923659 5.719822 2.196453 6.019856 3.454985 8.833486 6.876313 9.643447 9.350547 10.507896 5.238676 4.350886 5.196506 0.000000 5.317938 6.887764 4.656045 5.863335 4.925840 10.413623 8.670570 7.404524 8.524284 7.174994 3.418927 6.613668 9.330419 8.114394 9.151913 9.087079 2.169558 7.529109 3.926164 6.766459 1.095425 8.479566 3.441303 7.826018 2.180293 8.620009 11.219458 6.481019 10.251083 8.211402 9.965677 2.513038 7.706024 5.019592 6.301171 0.000000 5.315132 5.480674 6.952979 4.650503 5.234712 5.882363 3.951824 6.443491 6.339199 7.770107 7.733889 3.411697 7.637951 8.840747 8.784917 5.184877 7.861555 2.167821 8.714665 3.925499 8.962832 1.095389 9.721131 3.441826 9.835434 2.180883 5.333188 8.065274 7.847797 9.850239 9.760763 7.310911 2.504344 8.830594 5.018984 9.288067 0.000000 6.065448 7.102092 4.575118 6.046976 6.805438 11.321008 9.692762 7.759827 9.170480 7.227247 3.422154 7.182506 9.979232 8.245152 9.578760 9.967250 3.934836 8.458012 2.171642 7.158599 3.441859 9.567686 1.095405 8.455240 2.182205 9.574531 12.300336 6.172912 11.052221 8.124327 10.408326 5.029561 8.710161 2.528286 6.299342 4.349752 10.554647 0.000000 6.068346 6.973169 6.994325 4.571728 6.386878 9.405885 7.158059 8.342334 8.936353 9.282087 7.115464 3.419317 10.356104 10.642707 11.130173 8.318628 7.259539 3.938029 7.570199 2.171422 7.838081 3.442732 8.137038 1.095449 8.262615 2.182983 9.270627 9.043099 10.927120 11.416304 12.216121 7.197900 5.033351 7.723593 2.528527 8.203039 4.351034 8.702057 0.000000 6.504567 7.908500 5.332629 6.706464 6.665499 11.892385 10.153835 8.512698 9.820691 8.072351 3.901807 7.628413 10.622253 9.037603 10.278119 10.523280 3.448525 8.806353 3.444484 7.551175 2.180206 9.799978 2.180805 8.707258 1.095117 9.763902 12.791142 7.139874 11.642164 8.955270 11.084152 4.359285 9.089718 4.363683 6.779464 2.513206 10.742497 2.515530 8.911437 0.000000 6.505932 7.069285 7.882471 5.328042 6.544889 8.305947 6.243062 8.273160 8.465844 9.467595 8.330638 3.895486 9.840243 10.695208 10.864463 7.484130 8.406106 3.449954 9.081018 3.443865 9.231205 2.180649 9.855184 2.180500 9.925500 1.095267 7.814596 9.519634 10.177957 11.621142 11.897418 8.047021 4.356873 9.229250 4.363662 9.514192 2.514349 10.565444 2.516236 10.683285 0.000000 7.369826 6.180855 8.712818 7.945908 7.320230 2.056104 3.772971 5.760178 4.440453 6.896143 10.023420 7.772939 4.580639 6.970082 5.938640 3.316685 10.382389 6.612602 11.097303 9.031872 11.776800 6.958303 12.406757 9.268435 12.720216 8.330293 1.098899 7.870502 3.855032 8.001884 6.349585 9.701896 5.635055 10.987507 9.916665 12.203958 6.312633 13.265811 10.319194 13.784109 8.783221 0.000000 6.267147 5.424217 7.786371 6.830535 5.972043 2.131890 2.691837 5.235321 4.092330 6.502190 8.982388 6.513641 4.624281 6.827233 6.013538 2.727796 9.171413 5.277886 10.157763 7.745865 10.526868 5.564065 11.390789 7.926356 11.561176 6.953833 1.103114 7.379939 4.177399 7.900540 6.618638 8.407551 4.325109 10.190817 8.673667 10.862861 4.897695 12.313574 8.979771 12.593448 7.410515 1.817121 0.000000 6.299137 5.172478 7.732227 6.559514 6.444085 2.130313 2.685157 5.151787 4.110096 6.460071 9.033819 6.247533 4.776648 6.886940 6.160542 2.727817 9.475149 5.069619 10.044204 7.435571 10.861624 5.359945 11.359406 7.617260 11.733099 6.693619 1.102916 7.285145 4.429215 7.968923 6.828342 8.876030 4.184348 9.895230 8.342434 11.349900 4.767149 12.183664 8.648817 12.798558 7.163171 1.816136 1.797660 0.000000 C20H17O6P 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 0 367.18416099999973 AuxInfo=1/0/N:27,25,26,21,23,22,24,15,14,17,19,18,20,13,10,11,12,9,8,16,7,5,6,3,4,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(16,17)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,27.4/rA:44P4OOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s9;s10;s13s14;s6s7s9;s11;s12;s11;s12;s17;s18;s19;s20;s21s23;s22s24;s6;s10;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2017710 0.1375223 0.0873508 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= 20100 NPrTT= 102995 LenC2= 16414 LenP2D= 49161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.64D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 291 292 292 292 292 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1562.62786914563 -1562.75108606758 -0.123216921947 -1562.53311764634 0.217968421231 -1562.29589234286 0.237225303483 -1563.26563576073 -0.969743417868 -1563.24297030518 0.022665455548 -1563.26626307851 -0.023292773325 -1563.28697312092 -0.020710042413 -1563.28707195621 -0.000098835293 -1563.28710551939 -0.000033563178 -1563.28721214804 -0.000106628651 -1563.28720340041 0.000008747636 -1563.28721637013 -0.000012969727 -1563.28722273982 -0.000006369689 -1563.28722317751 -0.000000437691 -1563.28722318946 -0.000000011948 -1563.28722319192 -0.000000002458 -1563.28722319215 -0.000000000235 -1563.28722319208 0.000000000071 -1563.28722319 19 1.556277870695e+03 -8.772122158431e+03 3.099057090689e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 939524096 MDV= 939323467 LenX= 939323467 LenY= 939225682 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= 939523340 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= 700000000 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= 2.12D-14 1.00D-09 XBig12= 6.00D+02 1.03D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.65D+02 2.93D+00. 132 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 8.31D-01 9.15D-02. 132 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 3.97D-04 2.27D-03. 108 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 8.52D-08 2.47D-05. 20 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 8.49D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 2.01D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 659 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.303 -8.188 301.322 -18.017 12.623 160.518 577.572 -9.685 521.079 -57.422 39.993 344.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6836.200S Thu Feb 8 15:07:06 2018 -76.54030 -18.81731 -18.81694 -18.81598 -18.81319 -18.76738 -18.76690 -10.03941 -9.99443 -9.97855 -9.97113 -9.95559 -9.94452 -9.93067 -9.92810 -9.92419 -9.92411 -9.91668 -9.91575 -9.91529 -9.91311 -9.91203 -9.90915 -9.90828 -9.90677 -9.90433 -9.90103 -6.50778 -4.72407 -4.72406 -4.72390 -1.01570 -1.01020 -0.96890 -0.96284 -0.93575 -0.90080 -0.79963 -0.78287 -0.77496 -0.72044 -0.70215 -0.68652 -0.68418 -0.67806 -0.67346 -0.66232 -0.61728 -0.58966 -0.56822 -0.56316 -0.55600 -0.54860 -0.53327 -0.51772 -0.49770 -0.49379 -0.47872 -0.45618 -0.44808 -0.44079 -0.43564 -0.43011 -0.42664 -0.41724 -0.41454 -0.41156 -0.40327 -0.39904 -0.39598 -0.38560 -0.38427 -0.38294 -0.37594 -0.37107 -0.36772 -0.35747 -0.34695 -0.34254 -0.33347 -0.32973 -0.32663 -0.32242 -0.31779 -0.31366 -0.30933 -0.30720 -0.30068 -0.29076 -0.28713 -0.26878 -0.26411 -0.25679 -0.24851 -0.23514 -0.23292 -0.23163 -0.22598 -0.21978 -0.21095 -0.09673 -0.08398 -0.05397 -0.04614 -0.03905 -0.03723 -0.03243 -0.01031 0.00087 0.00923 0.03620 0.05406 0.07944 0.08673 0.08843 0.09449 0.10022 0.10549 0.11069 0.12275 0.12796 0.13040 0.13476 0.13601 0.14204 0.14291 0.15059 0.15142 0.15302 0.15542 0.15627 0.16244 0.16686 0.16868 0.17598 0.19616 0.20696 0.21082 0.21533 0.21911 0.22121 0.22375 0.23025 0.24321 0.24874 0.25572 0.26020 0.26291 0.26594 0.26769 0.27106 0.27542 0.27862 0.28154 0.28597 0.29699 0.30222 0.30920 0.31217 0.32238 0.32802 0.33336 0.33524 0.33964 0.34632 0.34796 0.35016 0.35231 0.35762 0.35908 0.36158 0.36823 0.37385 0.37445 0.37808 0.38267 0.38433 0.38672 0.39027 0.39606 0.40026 0.40224 0.40427 0.41100 0.41628 0.41824 0.42468 0.42821 0.43373 0.43512 0.44348 0.45264 0.45652 0.46072 0.46447 0.47607 0.47724 0.48427 0.49598 0.50805 0.51165 0.52749 0.55179 0.56198 0.56475 0.59149 0.59865 0.60414 0.60652 0.61006 0.61183 0.62138 0.62442 0.63598 0.64004 0.64934 0.65627 0.66571 0.67559 0.69108 0.69744 0.69987 0.70680 0.71605 0.73998 0.74670 0.76799 0.78036 0.78964 0.79993 0.82262 0.83539 0.84321 0.85359 0.86908 0.87711 0.89429 0.90582 0.90828 0.91234 0.92229 0.92869 0.93539 0.95127 0.95755 0.97650 0.98455 0.98840 0.99552 1.00639 1.03042 1.03936 1.04454 1.06346 1.07264 1.08603 1.10407 1.10938 1.12512 1.13205 1.14011 1.15756 1.17164 1.18944 1.19734 1.22353 1.25871 1.27871 1.28096 1.32274 1.34470 1.44359 1.44848 1.47786 1.54596 1.56418 1.64444 1.67916 1.70947 1.76486 1.81183 4.68908 4.71334 4.74722 6.24594 22.24680 22.26136 22.26984 22.48554 22.49965 22.51230 22.52104 22.54805 22.55969 22.56355 22.56736 22.62106 22.63368 22.64987 22.65791 22.66589 22.67465 22.75817 22.76074 22.77945 41.47193 41.49252 41.51054 41.51543 41.56144 41.57066 166.60611 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 P O O O O O 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 H H H H H 1.299308 -0.508389 -0.549858 -0.526335 -0.540306 -0.290716 -0.242061 0.248481 0.115215 -0.311893 0.379991 0.367475 -0.298622 -0.201458 -0.232597 0.203863 -0.333992 -0.336058 -0.368669 -0.357218 -0.200560 -0.210998 -0.194036 -0.195787 -0.245726 -0.247597 -0.500288 0.289432 0.277820 0.238167 0.237115 0.290586 0.323048 0.260097 0.255907 0.232107 0.230195 0.232392 0.229978 0.231536 0.228396 0.233999 0.243835 0.244218 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 27 P O O O O O O C C C C C C C C C C C C C C C C C C C C 1.299308 -0.508389 -0.549858 -0.526335 -0.540306 -0.290716 -0.242061 0.248481 0.115215 -0.022462 0.379991 0.367475 -0.020802 0.036709 0.004518 0.203863 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