Gaussian 09 GINC-KIMIK2020 CBGUSER 000298257 EM64L-G09RevD.01 19-Apr-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 396.1746999999998 0 1 AuxInfo=1/0/N:29,28,25,24,26,19,27,23,21,20,22,17,15,13,14,16,18,12,11,9,8,10,6,7,5,3,2,4,1/CRV:7.3,8.3,9.3,10.3,11.3,17.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:51OOOOOO1OO1O1O1O1O1CCCCCC3CC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s3s13;s4s14;s5s15;s1s6s16;s7s17;s2s8;s3s9;s4s10;s5s11;s20;s21;s22;s7s12;s23;s27;s13;s14;s15;s16;s17;s19;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19096.inp" -scrdir="/scratch/" chk=000298257.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 000298257 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 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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 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 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 10 11 12 13 13 13 14 14 15 15 16 16 17 17 19 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 28 28 28 29 29 29 13 18 14 20 15 21 16 22 17 23 18 19 27 20 21 22 23 27 14 15 30 16 31 17 32 18 33 19 34 35 36 24 25 26 28 37 38 39 40 41 42 43 44 45 29 46 47 48 49 50 51 1.4618 1.3916 1.4423 1.4014 1.4563 1.3925 1.4373 1.404 1.4515 1.3891 1.1972 1.4546 1.3781 1.2043 1.2068 1.2014 1.2076 1.2097 1.5559 1.5385 1.1144 1.5403 1.1151 1.5492 1.123 1.5347 1.1212 1.5319 1.1177 1.1083 1.1095 1.4781 1.4794 1.4822 1.4823 1.1145 1.1001 1.103 1.1138 1.1001 1.1015 1.1037 1.1032 1.104 1.4866 1.1123 1.0996 1.1009 1.1032 1.1026 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 13 14 15 16 17 19 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 5 15 15 19 1 1 6 7 7 7 17 17 35 2 2 8 3 3 9 4 4 10 5 5 11 20 20 20 37 37 38 21 21 21 40 40 41 22 22 22 43 43 44 7 7 12 23 23 23 46 46 47 27 27 27 49 49 50 1 2 3 4 5 7 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 18 20 21 22 23 27 14 15 30 15 30 30 13 16 31 16 31 31 13 17 32 17 32 32 14 18 33 18 33 33 15 19 34 19 34 34 6 16 16 17 35 36 35 36 36 8 24 24 9 25 25 10 26 26 11 28 28 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 12 29 29 46 47 48 47 48 48 49 50 51 50 51 51 112.3668 118.7408 119.5657 117.7013 118.575 118.9672 106.3689 108.0147 104.8553 114.6781 111.3241 110.9572 109.5087 104.7372 110.5921 105.5347 112.7338 113.3103 102.076 105.1867 110.7889 116.5617 111.7297 109.9585 107.6115 107.2616 111.5428 105.2158 112.8579 111.9619 109.9833 103.3372 108.3971 114.1252 109.3517 111.3784 118.3583 109.6287 131.979 108.3894 109.9912 102.3939 112.4803 111.5674 111.5018 120.3757 107.7082 131.9056 120.7901 108.2043 131.0044 120.8643 107.4574 131.6768 120.7882 108.5325 130.6758 109.9091 111.7092 112.9324 107.5863 105.7358 108.6651 109.9985 111.5551 112.6016 107.7693 106.1185 108.5433 112.815 110.8969 110.6653 107.7158 107.3871 107.1146 122.1633 108.6234 129.212 110.191 111.4706 112.5367 107.6752 105.8738 108.831 112.5406 110.7719 110.906 107.5212 107.7855 107.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 18 18 18 13 13 20 20 20 14 14 21 21 21 15 15 22 22 22 16 16 23 23 23 17 17 27 27 27 19 19 1 1 1 15 15 15 30 30 30 1 1 1 14 14 14 30 30 30 2 2 2 13 13 13 31 31 31 3 3 3 13 13 13 32 32 32 4 4 14 14 33 33 5 5 5 15 15 15 34 34 34 2 2 2 8 8 8 3 3 3 9 9 9 4 4 4 10 10 10 5 5 5 11 11 11 7 7 7 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 5 5 5 7 7 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 13 13 13 18 18 14 14 14 20 20 15 15 15 21 21 16 16 16 22 22 17 17 17 23 23 19 19 19 27 27 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 14 15 30 6 16 13 16 31 8 24 13 17 32 9 25 14 18 33 10 26 15 19 34 11 28 17 35 36 12 29 2 16 31 2 16 31 2 16 31 3 17 32 3 17 32 3 17 32 4 18 33 4 18 33 4 18 33 5 19 34 5 19 34 5 19 34 1 6 1 6 1 6 7 35 36 7 35 36 7 35 36 37 38 39 37 38 39 40 41 42 40 41 42 43 44 45 43 44 45 46 47 48 46 47 48 49 50 51 49 50 51 -6.1374 -129.7182 111.8982 178.5355 0.4034 -114.849 132.3836 9.9768 -3.7715 175.1833 -139.0198 98.8461 -19.929 8.7605 -171.6 128.7094 -118.5235 4.4131 -2.117 178.2744 70.9993 -166.7799 -48.5079 2.5893 -176.7965 95.1352 -28.2127 -146.8514 1.2001 -179.1746 -103.0477 9.199 133.3783 16.2723 128.5191 -107.3017 143.2797 -104.4735 19.7057 -157.9494 -43.9667 83.6268 83.6545 -162.3627 -34.7692 -43.5404 70.4423 -161.9642 -139.1235 106.7359 -15.6259 105.3124 -8.8282 -131.1901 -18.5036 -132.6442 104.9939 157.6066 42.0241 -83.4699 45.3928 -70.1896 164.3164 -83.0631 161.3545 35.8605 -108.8536 73.3577 5.5308 -172.2579 128.4693 -49.3194 98.3555 -139.8096 -13.6452 -142.2377 -20.4028 105.7616 -17.8199 104.015 -129.8206 -87.2874 153.3672 30.515 91.501 -27.8444 -150.6966 73.3841 -167.0811 -44.7491 -107.0264 12.5085 134.8405 1.5437 122.473 -118.7976 -178.0064 -57.0771 61.6522 79.0345 -161.4759 -38.8783 -100.2698 19.2199 141.8175 -1.9754 118.4253 -122.8103 177.6152 -61.984 56.7804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 306 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 19800 LenP2D= 59817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.35D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00075 0.00136 0.00214 0.00313 0.00508 0.00594 0.00728 0.00831 0.00966 0.01011 0.01037 0.01092 0.01185 0.01580 0.01792 0.01997 0.02173 0.02259 0.02426 0.02939 0.03498 0.03700 0.04018 0.04042 0.04130 0.04235 0.04409 0.04493 0.04604 0.04878 0.04970 0.05151 0.05567 0.05752 0.06279 0.06459 0.07032 0.07088 0.07416 0.07451 0.07470 0.07488 0.07569 0.07626 0.07675 0.07723 0.07783 0.07892 0.07966 0.08270 0.08372 0.09093 0.11217 0.11556 0.13523 0.13825 0.15270 0.15907 0.15991 0.15999 0.16001 0.16006 0.16020 0.16032 0.16073 0.16084 0.16233 0.16400 0.16434 0.16557 0.16704 0.16932 0.17483 0.19169 0.20141 0.21038 0.22302 0.23421 0.23506 0.24346 0.24825 0.24931 0.24970 0.24987 0.25006 0.25024 0.25084 0.25099 0.25142 0.25488 0.25726 0.26261 0.27304 0.27700 0.28038 0.28162 0.28968 0.30135 0.31310 0.31550 0.31846 0.32006 0.32115 0.32161 0.32224 0.32371 0.32680 0.32801 0.32881 0.33052 0.33271 0.33321 0.33337 0.33353 0.33377 0.33469 0.33524 0.33591 0.33654 0.33674 0.33728 0.33895 0.34109 0.34336 0.34402 0.34731 0.34917 0.35341 0.37655 0.38403 0.39617 0.40618 0.41152 0.43272 0.44564 0.45130 0.45344 0.47145 0.48124 0.50182 0.85783 1.00495 1.00868 1.02012 1.03570 1.05634 RFO step: Lambda=-9.51393403D-08. 1 2 3 0.00156379 0.00000263 0.00000000 0.00000247 0.00000005 0.00000005 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 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.83746 2.67539 2.79595 2.68462 2.81079 2.68300 2.80325 2.69179 2.80376 2.66298 2.33507 2.81296 2.65146 2.35746 2.35708 2.35100 2.36130 2.36737 2.92965 2.89922 2.08926 2.90193 2.08144 2.94158 2.08491 2.91665 2.08267 2.89811 2.09091 2.08297 2.07923 2.84568 2.84226 2.84993 2.84792 2.09016 2.07823 2.08104 2.08792 2.07729 2.08365 2.08230 2.07750 2.08784 2.85421 2.08933 2.07784 2.08249 2.08115 2.08888 2.07849 1.91529 2.04942 2.05373 2.02815 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-0.00433 -0.00479 -0.00546 -0.00501 -0.00547 0.00065 0.00058 0.00061 0.00053 0.00045 0.00048 0.00388 0.00413 0.00367 0.00445 0.00470 0.00424 2.83740 2.67526 2.79579 2.68476 2.81070 2.68301 2.80357 2.69175 2.80392 2.66300 2.33512 2.81303 2.65137 2.35735 2.35706 2.35100 2.36127 2.36740 2.92977 2.89929 2.08925 2.90188 2.08144 2.94161 2.08489 2.91658 2.08264 2.89813 2.09088 2.08298 2.07922 2.84569 2.84226 2.84994 2.84793 2.09017 2.07826 2.08100 2.08788 2.07730 2.08365 2.08224 2.07751 2.08791 2.85419 2.08933 2.07784 2.08249 2.08110 2.08892 2.07852 1.91530 2.04942 2.05366 2.02801 2.04017 2.02285 1.81903 1.91064 1.87115 1.99689 1.90352 1.95396 1.90365 1.85582 1.92293 1.79542 1.98192 1.99574 1.81549 1.85571 1.92063 2.03425 1.92803 1.90481 1.90769 1.85732 1.92167 1.81681 1.98613 1.96735 1.93157 1.84466 1.90149 1.98737 1.86135 1.93705 2.13748 1.89283 2.25282 1.93375 1.90197 1.81693 1.92352 1.93349 1.95167 2.13659 1.91622 2.22998 2.13342 1.91459 2.23514 2.13931 1.91312 2.23066 2.13607 1.92169 2.22522 1.89323 1.91750 1.93697 1.90194 1.88104 1.93209 1.88959 1.91823 1.92496 1.91627 1.89244 1.92188 1.93406 1.91381 1.90844 1.92764 1.87647 1.90277 2.14517 1.92946 2.20844 1.89207 1.91942 1.93620 1.90671 1.87829 1.93009 1.93453 1.90891 1.91581 1.87836 1.93083 1.89451 -0.38519 -2.52864 1.63147 -3.07967 0.05173 -2.17408 2.18406 0.01241 -0.01286 3.10074 -2.47773 1.64839 -0.41225 0.15156 -2.98222 2.10381 -2.22720 -0.08998 -0.04550 3.08260 1.27408 -2.84971 -0.76713 0.08179 -3.03959 1.50119 -0.61804 -2.70286 0.01739 -3.10903 -1.41014 0.55496 2.72129 0.67584 2.64094 -1.47592 2.87923 -1.43885 0.72748 3.02415 -1.22298 0.96376 0.99032 3.02638 -1.07007 -1.18661 0.84945 3.03619 -2.82570 1.47878 -0.66956 1.45743 -0.52128 -2.66962 -0.69975 -2.67845 1.45639 2.93039 0.85548 -1.28700 0.91668 -1.15823 2.98248 -1.28173 2.92655 0.78407 -1.70898 1.42153 0.30551 -2.84716 2.46608 -0.68659 1.50702 -2.66967 -0.50040 -2.65236 -0.54586 1.62340 -0.55190 1.55460 -2.55933 -1.38489 2.82094 0.67842 1.72681 -0.35055 -2.49307 1.19438 -2.99581 -0.87362 -1.93882 0.15418 2.27637 0.76947 2.90191 -1.29591 -2.38651 -0.25407 1.83129 1.31066 -2.88894 -0.74815 -1.80942 0.27417 2.41495 -0.65599 1.41230 -2.79412 2.50145 -1.71344 0.36333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.008669 0.001564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.956937e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 10 11 12 13 13 13 14 14 15 15 16 16 17 17 19 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 28 28 28 29 29 29 13 18 14 20 15 21 16 22 17 23 18 19 27 20 21 22 23 27 14 15 30 16 31 17 32 18 33 19 34 35 36 24 25 26 28 37 38 39 40 41 42 43 44 45 29 46 47 48 49 50 51 1.5015 1.4158 1.4796 1.4206 1.4874 1.4198 1.4834 1.4244 1.4837 1.4092 1.2357 1.4886 1.4031 1.2475 1.2473 1.2441 1.2495 1.2528 1.5503 1.5342 1.1056 1.5356 1.1015 1.5566 1.1033 1.5434 1.1021 1.5336 1.1065 1.1023 1.1003 1.5059 1.5041 1.5081 1.5071 1.1061 1.0998 1.1012 1.1049 1.0993 1.1026 1.1019 1.0994 1.1048 1.5104 1.1056 1.0995 1.102 1.1013 1.1054 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 13 14 15 16 17 19 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 5 15 15 19 1 1 6 7 7 7 17 17 35 2 2 8 3 3 9 4 4 10 5 5 11 20 20 20 37 37 38 21 21 21 40 40 41 22 22 22 43 43 44 7 7 12 23 23 23 46 46 47 27 27 27 49 49 50 1 2 3 4 5 7 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 18 20 21 22 23 27 14 15 30 15 30 30 13 16 31 16 31 31 13 17 32 17 32 32 14 18 33 18 33 33 15 19 34 19 34 34 6 16 16 17 35 36 35 36 36 8 24 24 9 25 25 10 26 26 11 28 28 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 12 29 29 46 47 48 47 48 48 49 50 51 50 51 51 109.7378 117.4229 117.6701 116.2044 116.8915 115.9046 104.2242 109.4702 107.2082 114.4137 109.0667 111.951 109.0739 106.3337 110.1727 102.8745 113.5572 114.3399 104.0197 106.315 110.0423 116.5638 110.4692 109.1367 109.3095 106.4258 110.1061 104.0926 113.789 112.714 110.6629 105.7039 108.947 113.8755 106.6399 110.9799 122.4669 108.4507 129.0793 110.7844 108.9738 104.1115 110.2071 110.786 111.8236 122.4174 109.7933 127.7676 122.2352 109.695 128.0679 122.572 109.615 127.8083 122.3863 110.1047 127.4971 108.4757 109.863 110.9782 108.9806 107.7743 110.696 108.2609 109.9103 110.2945 109.7994 108.4205 110.1171 110.8052 109.6501 109.3551 110.4311 107.5123 109.0387 122.9123 110.5417 126.54 108.4104 109.9741 110.9342 109.249 107.6158 110.5862 110.8253 109.3822 109.7699 107.6131 110.6256 108.5632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 18 18 18 13 13 20 20 20 14 14 21 21 21 15 15 22 22 22 16 16 23 23 23 17 17 27 27 27 19 19 1 1 1 15 15 15 30 30 30 1 1 1 14 14 14 30 30 30 2 2 2 13 13 13 31 31 31 3 3 3 13 13 13 32 32 32 4 4 14 14 33 33 5 5 5 15 15 15 34 34 34 2 2 2 8 8 8 3 3 3 9 9 9 4 4 4 10 10 10 5 5 5 11 11 11 7 7 7 12 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 13 13 13 18 18 14 14 14 20 20 15 15 15 21 21 16 16 16 22 22 17 17 17 23 23 19 19 19 27 27 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 14 15 30 6 16 13 16 31 8 24 13 17 32 9 25 14 18 33 10 26 15 19 34 11 28 17 35 36 12 29 2 16 31 2 16 31 2 16 31 3 17 32 3 17 32 3 17 32 4 18 33 4 18 33 4 18 33 5 19 34 5 19 34 5 19 34 1 6 1 6 1 6 7 35 36 7 35 36 7 35 36 37 38 39 37 38 39 40 41 42 40 41 42 43 44 45 43 44 45 46 47 48 46 47 48 49 50 51 49 50 -22.0613 -144.8726 93.4888 -176.453 2.954 -124.6091 125.0866 0.6693 -0.7363 177.6906 -141.9504 94.4524 -23.6064 8.6897 -170.8548 120.5372 -127.6068 -5.1539 -2.5912 176.6725 73.023 -163.2399 -43.9159 4.6596 -174.1754 86.1073 -35.3043 -154.7616 0.9901 -178.1721 -80.8041 31.7944 155.9102 38.7131 151.3116 -84.5726 164.9577 -82.4438 41.6721 173.2489 -70.1 55.1988 56.7178 173.3688 -61.3324 -68.0134 48.6376 173.9364 -161.8843 84.7319 -38.3438 83.5148 -29.869 -152.9446 -40.0828 -153.4666 83.4577 167.9018 49.0025 -73.7457 52.5259 -66.3734 170.8784 -73.4423 167.6584 44.9103 -97.922 81.4336 17.5106 -163.1339 141.286 -39.3584 86.3537 -152.9639 -28.671 -151.9577 -31.2753 93.0176 -31.6186 89.0638 -146.6433 -79.1969 161.7695 39.0205 99.1232 -19.9104 -142.6594 68.4704 -171.6037 -50.0055 -111.0402 8.8857 130.4839 44.3612 166.5153 -73.9759 -136.4242 -14.2701 105.2387 75.0576 -165.5574 -42.9009 -103.7024 15.6826 138.3391 -37.8078 80.6821 -160.3012 143.0676 -98.4424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 396.1746999999998 AuxInfo=1/0/N:29,28,25,24,26,19,27,23,21,20,22,17,15,13,14,16,18,12,11,9,8,10,6,7,5,3,2,4,1/CRV:7.3,8.3,9.3,10.3,11.3,17.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:51OOOOOO1OO1O1O1O1O1CCCCCC3CC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s3s13;s4s14;s5s15;s1s6s16;s7s17;s2s8;s3s9;s4s10;s5s11;s20;s21;s22;s7s12;s23;s27;s13;s14;s15;s16;s17;s19;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2418891 0.1135222 0.0928498 -18.79480 -18.78542 -18.78334 -18.77805 -18.77433 -18.77403 -18.75972 -10.05077 -10.04671 -10.04343 -10.04172 -10.04057 -10.02551 -9.99550 -9.99322 -9.99259 -9.98121 -9.97964 -9.96157 -9.92174 -9.91427 -9.90397 -9.90038 -9.89268 -1.05988 -1.04900 -1.04513 -1.04311 -1.04076 -1.02839 -0.98388 -0.97522 -0.96496 -0.96340 -0.96061 -0.94590 -0.77080 -0.76014 -0.73020 -0.71579 -0.69987 -0.68851 -0.68754 -0.66890 -0.63797 -0.60846 -0.59406 -0.56408 -0.55798 -0.53888 -0.53115 -0.51639 -0.50356 -0.48229 -0.47482 -0.46609 -0.46402 -0.45505 -0.45124 -0.44755 -0.44490 -0.44070 -0.43565 -0.43435 -0.43317 -0.42635 -0.42409 -0.41662 -0.41443 -0.41031 -0.40811 -0.39896 -0.39202 -0.38958 -0.38314 -0.38057 -0.37267 -0.36714 -0.36302 -0.36188 -0.35881 -0.35571 -0.34986 -0.34717 -0.34276 -0.33721 -0.33325 -0.32783 -0.32672 -0.32197 -0.31274 -0.30827 -0.30545 -0.29815 -0.28141 -0.27882 -0.27369 -0.26948 -0.25885 -0.25087 -0.24964 -0.24818 -0.24408 -0.23732 -0.22891 -0.07336 -0.05501 -0.05111 -0.05025 -0.04757 -0.03403 0.00161 0.03313 0.04846 0.06281 0.07232 0.07762 0.08348 0.08845 0.09593 0.09816 0.10397 0.10899 0.11162 0.11477 0.11941 0.12332 0.12597 0.12978 0.13476 0.13779 0.14063 0.14361 0.14866 0.15459 0.15490 0.16015 0.16036 0.16436 0.16544 0.16618 0.16800 0.17162 0.17434 0.17638 0.18200 0.18966 0.19109 0.19833 0.20015 0.20336 0.21409 0.22393 0.22609 0.23085 0.23497 0.23839 0.24016 0.24401 0.24758 0.25222 0.25487 0.25684 0.25824 0.26587 0.26919 0.27993 0.28281 0.28608 0.29064 0.29821 0.30058 0.30393 0.31256 0.31690 0.32039 0.32561 0.32822 0.34585 0.35941 0.36110 0.37270 0.37555 0.37870 0.38311 0.39152 0.39702 0.39962 0.40814 0.41780 0.42580 0.43755 0.44324 0.44846 0.46161 0.47563 0.47841 0.49162 0.49566 0.50249 0.51367 0.51949 0.52104 0.52947 0.53245 0.53525 0.54572 0.55325 0.55563 0.56891 0.57150 0.60022 0.60666 0.61591 0.62002 0.63185 0.64749 0.65160 0.65767 0.67072 0.67792 0.70393 0.70608 0.71896 0.72447 0.74430 0.74776 0.76592 0.76934 0.78152 0.79473 0.79996 0.81549 0.82807 0.83471 0.84428 0.84845 0.85285 0.85798 0.87051 0.87294 0.87567 0.88118 0.89509 0.89703 0.91596 0.92177 0.92359 0.92748 0.94346 0.94805 0.96693 0.97875 0.98295 1.00029 1.01362 1.02628 1.04006 1.04574 1.05211 1.05707 1.07228 1.07874 1.08052 1.09240 1.10088 1.11030 1.12061 1.13112 1.14879 1.16738 1.17990 1.18524 1.19376 1.21454 1.22018 1.23253 1.24360 1.26080 1.27107 1.29031 1.30363 1.32031 1.32652 1.34328 1.36884 1.39784 1.48857 1.61170 1.63828 1.64343 1.65867 1.68017 1.69275 1.71298 1.73278 1.76804 1.80762 1.82220 1.86640 22.34990 22.36273 22.37623 22.38091 22.39347 22.41588 22.45283 22.51666 22.56243 22.59441 22.60203 22.60366 22.62107 22.63314 22.63522 22.64165 22.65341 41.48492 41.49133 41.49655 41.50354 41.50974 41.51489 41.51916 41.53760 41.54460 41.54810 41.55556 41.56730 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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0.01436 -0.00551 -0.00361 0.02765 0.04205 -0.01983 -0.00729 0.02005 -0.00636 0.02947 -0.01426 -0.03305 -0.03027 0.00244 0.03459 0.02567 -0.00212 -0.01213 0.05411 -0.02146 -0.03246 -0.07612 0.01404 -0.00279 0.11414 0.04589 0.03390 0.01869 0.02862 -0.00469 -0.00202 -0.00223 0.01099 0.00305 -0.02777 -0.00638 -0.01125 0.01931 -0.00978 -0.03808 0.00236 0.00425 0.00682 -0.00184 -0.00590 -0.00333 0.00856 -0.00096 0.00462 0.16203 0.17185 -0.12055 0.02607 0.04103 -0.12902 -0.25772 0.00493 -0.36937 -0.37204 -0.46949 -0.16243 -0.25086 0.12287 -0.56031 0.14806 0.10895 0.02340 0.13342 0.14778 -0.00103 0.07238 0.43947 0.84120 0.28232 0.39744 -0.18737 -0.00616 -0.40496 0.22655 -0.17477 -0.33470 -0.24353 -0.12626 0.01404 1.59059 -0.59154 0.31295 0.00374 0.04506 0.03058 0.09980 0.03689 -0.02955 -0.08116 0.06419 0.00360 0.21508 -0.22006 -0.27042 -0.05728 -0.00849 0.03609 -0.40517 0.10371 -0.12578 0.05589 0.07109 -0.10277 0.14696 0.16423 -0.02885 0.10905 -0.05991 -0.13073 0.27695 0.15018 -0.00749 -0.02929 -0.18619 -0.06898 0.06276 0.07216 -0.03173 0.00826 0.02595 0.13822 -0.04613 -0.17293 0.10309 -0.11418 0.06331 -0.18150 -0.10565 0.06908 -0.02049 0.02478 0.09783 0.13228 -0.13094 -0.05356 0.08949 0.04146 -0.01627 -0.08544 -0.28577 -0.29547 -0.21451 -0.19329 -0.05973 0.15174 -0.10722 -0.29671 -0.01547 0.22909 -0.09747 0.19301 0.10078 -0.19843 0.05386 -0.07253 -0.02341 -0.09405 -0.14904 -0.07424 0.17082 -0.02181 -0.24404 -0.06064 0.06877 0.18028 0.12156 -0.05756 0.04845 0.19475 0.23803 0.13148 -0.58039 0.06123 -0.47762 -0.32052 0.04717 0.37268 -0.86759 0.51412 -0.30717 0.40743 0.32268 -0.11202 -0.06473 -0.13993 0.04191 -0.12485 -0.06067 -0.36181 0.06670 0.08915 -0.11530 -0.10362 0.77025 0.23941 0.66253 0.95570 1.03657 0.63074 -0.20378 0.16948 -0.34967 -0.58383 -0.37914 -0.01465 -0.72016 0.27918 0.23750 -0.61055 -0.12812 -0.04380 -0.12129 0.00437 -0.12176 0.15268 -0.02998 0.11329 -0.04031 0.00013 0.04801 -0.21056 -0.14347 0.05487 0.16656 -0.08781 -0.01654 0.02528 -0.02163 -0.01179 0.03852 -0.08672 0.07806 0.05291 -0.00037 0.02257 0.03055 -0.02411 -0.02243 -0.10426 0.02569 0.02517 0.01453 -0.00099 0.00020 -0.00056 -0.00271 0.00002 -0.09054 -0.07833 -0.00455 0.00289 -0.04432 0.00181 -0.00374 -0.00058 0.00261 0.00258 -0.00037 -0.00583 0.00497 -0.01348 0.00351 -0.00232 -0.00317 -0.00158 0.00476 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -1.5250 2.0958 3.1773 4.1004 -147.7087 -164.6082 -177.1794 7.0323 3.0333 4.6253 15.4568 -1.4428 -14.0140 7.0323 3.0333 4.6253 -117.2636 19.9546 -6.9427 62.8169 53.6145 50.5110 -38.4112 9.7199 15.6458 28.1006 -8086.5330 -2765.1512 -3152.1579 -141.5679 634.7499 -616.1906 762.9083 655.5695 712.2898 -1693.5258 -2179.1296 -1055.9536 319.1449 193.1976 -267.5173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.1746999999998 AuxInfo=1/0/N:29,28,25,24,26,19,27,23,21,20,22,17,15,13,14,16,18,12,11,9,8,10,6,7,5,3,2,4,1/CRV:7.3,8.3,9.3,10.3,11.3,17.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:51OOOOOO1OO1O1O1O1O1CCCCCC3CC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s3s13;s4s14;s5s15;s1s6s16;s7s17;s2s8;s3s9;s4s10;s5s11;s20;s21;s22;s7s12;s23;s27;s13;s14;s15;s16;s17;s19;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2083011 0.1097884 0.0961919 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= 316 319 319 319 319 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 19675 LenP2D= 59019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.61D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 319 319 319 320 320 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1561.12965539909 -1560.83124417874 0.298411220356 -1561.53308409905 -0.701839920307 -1561.68869077389 -0.155606674840 -1561.82180737860 -0.133116604714 -1561.83105611964 -0.009248741041 -1561.83276849305 -0.001712373410 -1561.83292053770 -0.000152044646 -1561.83293362808 -0.000013090381 -1561.83337635783 -0.000442729754 -1561.83337827335 -0.000001915523 -1561.83337810633 0.000000167022 -1561.83338083070 -0.000002724370 -1561.83338091002 -0.000000079321 -1561.83338091213 -0.000000002109 -1561.83338091244 -0.000000000306 -1561.83338091250 -0.000000000062 -1561.83338091254 -0.000000000043 -1561.83338091 18 1.556965262788e+03 -9.965197677653e+03 3.695229406951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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. -5.99971459e-01 8.24535203e-01 1.25005857e+00 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 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008011951 0.005257270 0.001556535 -0.005714536 -0.006290087 -0.015948479 0.003121718 0.010684760 0.012337654 -0.005370764 0.016922573 0.008893301 -0.019689662 0.013166573 -0.007609076 0.017793835 0.034243407 -0.062347561 -0.012867685 0.010097752 -0.013468558 0.020848096 0.010853385 0.065410807 0.003917011 -0.057155744 -0.035179592 0.036257306 -0.043373053 -0.041454381 0.014449705 -0.068579278 -0.010372175 0.031041904 -0.028078220 0.049229274 -0.008846544 0.009217418 0.006545861 0.004679196 0.002269818 0.000759870 0.003420736 -0.009142922 -0.002903062 -0.005702891 -0.008552586 -0.000508832 0.002723466 0.002302327 -0.001662479 -0.007664363 -0.028876429 0.042714323 0.003703739 0.009014007 0.006832987 -0.015195380 -0.010410030 -0.049012870 -0.003774166 0.041564945 0.029566588 -0.028126084 0.034282315 0.032625201 -0.014413886 0.052945540 0.008915697 -0.002343970 -0.026962010 -0.004453234 -0.010500289 -0.007127638 0.023488068 0.013321229 0.017668825 0.009817520 -0.026362094 0.021900133 -0.037408002 0.005551114 0.011236825 -0.019251865 -0.021693875 -0.004382879 -0.002642075 0.000815362 -0.008576959 -0.000550869 -0.002880102 -0.000745980 -0.007664797 -0.004489614 0.012345197 0.005167554 -0.005537499 0.006714724 0.006235384 0.005148229 0.002920502 0.005705800 -0.001052460 -0.000830105 -0.004215634 0.007104797 -0.006171158 0.000697528 0.004891773 0.004088797 0.001454454 0.000832718 0.000536669 0.002579534 0.000997858 0.004314632 0.001445828 0.005620155 -0.001228351 -0.004478732 0.001113860 -0.001522149 -0.001758493 0.002389911 0.001106183 -0.002992026 -0.000829639 -0.004270615 -0.003017360 0.001811906 -0.001509075 -0.001639854 0.001427243 -0.001681511 -0.001593728 -0.002642071 -0.003091636 0.001315095 0.000345316 -0.002509598 -0.000350456 -0.001706307 -0.001386282 0.002969480 0.004330749 -0.000029209 0.001603053 0.001026133 -0.002127957 0.001780390 0.000706864 -0.001043119 0.002836401 0.068579278 0.018496324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1561.88128874771 -1561.88132488236 -0.000036134645 -1561.88132487100 0.000000011358 -1561.88132498330 -0.000000112300 -1561.88132503665 -0.000000053350 -1561.88132504698 -0.000000010328 -1561.88132504704 -0.000000000067 -1561.88132504708 -0.000000000035 -1561.88132504705 0.000000000034 -1561.88132505 9 1.555122770533e+03 -9.836983317456e+03 3.632119223024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835414 -18.829010 -18.827173 -18.821978 -18.820963 -18.811972 -18.789746 -18.786904 -18.782601 -18.777421 -18.776918 -18.765615 -10.057231 -10.051418 -10.051156 -10.046694 -10.045319 -10.035239 -10.000413 -10.000410 -9.998258 -9.989596 -9.986639 -9.971258 -9.927967 -9.919553 -9.913855 -9.907021 -9.905564 -1.041562 -1.029933 -1.024500 -1.023604 -1.020960 -1.013571 -0.968978 -0.960897 -0.952725 -0.949512 -0.946622 -0.936797 -0.773775 -0.759866 -0.726898 -0.711521 -0.698655 -0.690875 -0.687222 -0.674127 -0.638918 -0.606086 -0.590260 -0.560347 -0.553178 -0.536084 -0.531911 -0.525194 -0.506127 -0.484615 -0.473273 -0.464272 -0.457882 -0.454863 -0.448842 -0.445326 -0.442960 -0.435480 -0.433249 -0.429692 -0.426645 -0.425485 -0.421446 -0.412943 -0.411082 -0.410142 -0.405905 -0.397984 -0.391020 -0.388651 -0.384855 -0.379613 -0.376711 -0.371350 -0.369336 -0.365727 -0.363841 -0.357808 -0.356926 -0.347849 -0.343981 -0.341651 -0.338958 -0.333468 -0.329195 -0.325205 -0.317231 -0.312570 -0.312253 -0.298579 -0.287211 -0.281449 -0.274415 -0.272301 -0.258536 -0.257780 -0.250765 -0.246085 -0.244243 -0.242794 -0.232087 -0.086906 -0.070115 -0.065689 -0.063016 -0.058311 -0.049546 -0.010878 0.013478 0.030624 0.044251 0.065527 0.073598 0.078014 0.080433 0.086941 0.091765 0.094659 0.097330 0.103229 0.108889 0.109873 0.115772 0.119686 0.122984 0.124670 0.129976 0.131130 0.133834 0.137381 0.142896 0.146482 0.149831 0.152057 0.154302 0.155945 0.157487 0.162848 0.162982 0.163895 0.166194 0.167609 0.173541 0.176972 0.180693 0.184338 0.190330 0.201153 0.205231 0.210929 0.216081 0.224007 0.230063 0.233192 0.236567 0.240093 0.242037 0.247620 0.251139 0.253761 0.255963 0.261831 0.264495 0.266828 0.271958 0.276467 0.281592 0.292194 0.297595 0.305829 0.307613 0.316255 0.321100 0.327977 0.334416 0.341460 0.349111 0.356724 0.359327 0.362812 0.370116 0.373823 0.379847 0.382574 0.390351 0.398445 0.402083 0.417013 0.420987 0.433133 0.451505 0.458125 0.463826 0.474165 0.475467 0.483142 0.486069 0.492142 0.498326 0.501776 0.505571 0.510966 0.520595 0.531136 0.547554 0.556117 0.560715 0.569146 0.581166 0.605124 0.614237 0.627416 0.633671 0.636704 0.639331 0.648442 0.678683 0.686264 0.690520 0.699479 0.719967 0.726798 0.733696 0.740977 0.755707 0.770451 0.790183 0.794785 0.811198 0.820528 0.830955 0.833227 0.841585 0.850252 0.851444 0.859373 0.869085 0.873777 0.878591 0.887299 0.895864 0.899626 0.908702 0.913486 0.919130 0.933061 0.939932 0.948041 0.955438 0.960475 0.972294 1.001196 1.013712 1.030131 1.040858 1.050031 1.058913 1.064968 1.071606 1.072450 1.082492 1.093871 1.097132 1.097949 1.111725 1.123014 1.136308 1.165251 1.169296 1.179002 1.185777 1.206195 1.209816 1.221963 1.229560 1.237403 1.259286 1.272370 1.291810 1.309310 1.328654 1.334497 1.343434 1.453073 1.608893 1.634982 1.642647 1.654957 1.667014 1.695650 1.715144 1.733330 1.765816 1.783654 1.820276 1.834881 22.336952 22.350322 22.352882 22.371593 22.380669 22.401527 22.446766 22.505436 22.555130 22.586737 22.594154 22.597368 22.606639 22.615327 22.620694 22.627066 22.630524 41.478135 41.484176 41.487313 41.494200 41.502140 41.505528 41.512268 41.519546 41.525581 41.536069 41.538064 41.564754 29.115887 29.115109 29.115410 29.115381 29.115814 29.115200 29.116939 29.116703 29.116735 29.116816 29.116490 29.116915 15.958180 15.955911 15.957670 15.958071 15.957700 15.957817 15.956825 15.956435 15.956815 15.957320 15.957701 15.957166 15.954727 15.954811 15.954403 15.954211 15.954587 2.374854 2.477587 2.462557 2.535536 2.502029 2.496707 2.703825 2.813475 2.832155 2.779810 2.816376 2.835054 1.829103 1.701238 1.642310 1.567348 1.565012 1.568722 1.608096 1.563899 1.688825 1.748723 1.840427 1.540995 1.880076 1.741914 1.715163 1.818738 1.680631 1.558115 1.434990 1.564969 1.523951 1.620240 1.822477 1.699678 1.739735 1.680428 1.625709 1.607999 1.766754 1.490159 1.686269 1.640562 1.791205 1.558066 1.821153 1.747782 1.882379 1.507832 1.627761 1.410765 1.602345 1.382248 1.365138 1.569336 1.251718 1.452596 1.550624 1.741424 1.695147 1.595870 1.977901 2.112138 1.764093 2.154144 2.220556 2.129635 2.185543 2.395568 2.380607 2.426397 2.347950 2.417649 2.416415 2.429259 2.432331 2.428939 2.445431 2.451088 2.445384 2.372570 2.283297 2.276618 2.245135 2.255019 2.259790 2.487540 2.445372 2.267036 2.340549 1.793066 1.666678 1.788683 1.356456 1.760303 1.744505 2.220088 1.513788 1.477987 1.379758 1.737787 1.672108 1.599129 1.667939 1.415788 1.775863 1.404858 1.517016 1.320700 1.652802 1.499541 1.402677 1.559796 1.461649 1.650354 1.434512 1.366014 1.458775 1.431706 1.453118 1.284816 1.641919 1.455813 1.599972 1.631129 1.816197 2.101721 1.897756 1.951255 1.720084 1.550855 1.493064 1.529636 1.423119 1.412456 1.573173 1.292279 2.046209 1.468790 1.750941 1.383052 1.615983 1.546532 1.646775 1.582817 1.616840 1.867055 1.788446 1.954066 1.920784 1.724823 1.953288 2.006804 1.932801 1.937943 2.110643 2.501733 2.046729 2.176199 2.257902 1.983772 1.979332 2.492421 2.240404 2.044958 2.199964 2.109010 1.970315 2.034207 2.560607 2.046597 2.518922 2.524993 2.928658 3.272579 2.769789 2.524359 2.557406 2.298983 2.456899 2.842503 2.269715 2.211561 2.245387 1.918797 2.009575 1.901124 2.141843 2.579833 2.642371 2.514418 2.548608 2.490775 2.519389 2.395790 2.684990 2.560287 2.559879 2.476528 2.500923 2.514235 2.538836 2.537322 2.563979 2.551657 2.704648 2.697414 2.721841 2.673245 2.730715 2.715528 2.886098 2.761869 2.743633 2.785327 2.786499 2.814447 2.962788 2.866901 2.904060 2.825189 2.829952 2.862365 2.904214 2.992150 2.847913 2.842806 2.899877 2.839436 2.889775 2.859511 2.827781 2.883796 2.782530 2.674735 2.812490 2.754262 2.713678 2.727356 2.743682 2.784086 2.813074 2.780667 2.807621 2.764455 2.924094 2.835499 2.795987 2.813528 3.053618 2.949848 2.777282 2.809968 3.070310 2.823476 2.999702 3.012994 3.086741 3.209030 2.951323 3.326801 3.316802 3.395306 5.143029 5.125878 5.139895 5.082490 5.150928 5.041848 5.142891 5.140217 5.254450 5.300144 5.323049 5.194934 57.405663 57.405982 57.405848 57.406666 57.408103 57.401440 57.413780 57.408559 57.402619 57.387741 57.386742 57.394454 57.387586 57.387908 57.386069 57.386971 57.375831 105.849698 105.847930 105.847268 105.844467 105.846568 105.844272 105.845832 105.844116 105.845053 105.841899 105.841839 105.842633 1.555122770533D+03 PT32342.100S 2018-04-19T09:10:06.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13242 0.85917 0.95633 0.89775 1.15174 1.20322 1.06915 0.29521 0.41766 0.24160 1.13234 0.85931 0.94519 0.90278 1.26067 0.98940 1.19625 0.46674 0.16505 0.36298 1.13234 0.85931 0.94280 0.90705 1.26260 1.12558 1.05791 0.47767 0.26098 0.26050 1.13238 0.85927 0.95078 0.89177 1.03037 1.17931 1.22672 0.18419 0.37678 0.44041 1.13236 0.85926 0.94916 0.89865 1.25742 1.19657 0.98727 0.44942 0.36882 0.14881 1.13246 0.85918 0.97778 0.82673 1.29863 1.04307 1.06824 0.42746 0.30945 0.21786 1.13236 0.85931 0.95216 0.87207 1.07182 1.17634 1.19342 0.26313 0.35526 0.36071 1.13244 0.85921 0.97380 0.83841 1.03347 1.28298 1.09811 0.35160 0.39889 0.23863 1.13242 0.85923 0.96912 0.84852 1.03412 1.18001 1.20686 0.37560 0.30410 0.32059 1.13246 0.85921 0.97693 0.83103 1.25945 1.10156 1.05036 0.40343 0.28220 0.29432 1.13244 0.85923 0.97216 0.83759 1.03578 1.08079 1.30057 0.37253 0.20098 0.42187 1.13241 0.85926 0.96935 0.83475 1.22103 1.10791 1.09673 0.33280 0.37254 0.29337 1.17444 0.81388 0.74631 0.60325 0.90242 0.87926 0.77511 0.05867 0.14302 0.02241 1.17437 0.81395 0.74140 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0.21031 0.17010 0.20409 1.17458 0.81401 0.81586 0.18415 0.92671 0.75694 0.79230 0.04132 0.11145 0.09520 1.17411 0.81428 0.72254 0.73861 0.95417 0.91199 0.90183 0.23224 0.18484 0.17161 1.17413 0.81435 0.72710 0.71145 0.86662 0.94567 0.94998 0.14083 0.22177 0.22481 0.51072 0.21245 0.49827 0.19618 0.49393 0.15751 0.49050 0.19739 0.50403 0.21868 0.50334 0.24507 0.50663 0.23521 0.48997 0.19920 0.50507 0.25600 0.50296 0.23967 0.49022 0.19916 0.50577 0.25828 0.50343 0.24418 0.50383 0.23197 0.50197 0.24572 0.50106 0.24203 0.49312 0.19923 0.50585 0.25923 0.50445 0.24699 0.50405 0.23020 0.50276 0.24759 0.50329 0.24885 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 45 46 47 48 49 50 51 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 C C C H H H H H H H H H H H H H H H H H H H H H H -0.224255 -0.280720 -0.286751 -0.271971 -0.247752 -0.160858 -0.236579 -0.207550 -0.230571 -0.190949 -0.213929 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0.37985 0.38257 0.39035 0.39844 0.40208 0.41701 0.42099 0.43313 0.45151 0.45813 0.46383 0.47417 0.47547 0.48314 0.48607 0.49214 0.49833 0.50178 0.50557 0.51097 0.52060 0.53114 0.54755 0.55612 0.56072 0.56915 0.58117 0.60512 0.61424 0.62742 0.63367 0.63670 0.63933 0.64844 0.67868 0.68626 0.69052 0.69948 0.71997 0.72680 0.73370 0.74098 0.75571 0.77045 0.79018 0.79478 0.81120 0.82053 0.83096 0.83323 0.84159 0.85025 0.85144 0.85937 0.86909 0.87378 0.87859 0.88730 0.89586 0.89963 0.90870 0.91349 0.91913 0.93306 0.93993 0.94804 0.95544 0.96047 0.97229 1.00120 1.01371 1.03013 1.04086 1.05003 1.05891 1.06497 1.07161 1.07245 1.08249 1.09387 1.09713 1.09795 1.11173 1.12301 1.13631 1.16525 1.16930 1.17900 1.18578 1.20620 1.20982 1.22196 1.22956 1.23740 1.25929 1.27237 1.29181 1.30931 1.32865 1.33450 1.34343 1.45307 1.60889 1.63498 1.64265 1.65496 1.66701 1.69565 1.71514 1.73333 1.76582 1.78365 1.82028 1.83488 22.33695 22.35032 22.35288 22.37159 22.38067 22.40153 22.44677 22.50544 22.55513 22.58674 22.59415 22.59737 22.60664 22.61533 22.62069 22.62707 22.63052 41.47813 41.48418 41.48731 41.49420 41.50214 41.50553 41.51227 41.51955 41.52558 41.53607 41.53806 41.56475 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83541 -18.82901 -18.82717 -18.82198 -18.82096 -18.81197 -18.78975 -18.78690 -18.78260 -18.77742 -18.77692 -18.76561 -10.05723 -10.05142 -10.05116 -10.04669 -10.04532 -10.03524 -10.00041 -10.00041 -9.99826 -9.98960 -9.98664 -9.97126 -9.92797 -9.91955 -9.91385 -9.90702 -9.90556 -1.04156 -1.02993 -1.02450 -1.02360 -1.02096 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161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13247 0.85915 0.95832 0.90539 1.09469 1.24948 1.05026 0.26185 0.44678 0.25919 1.13241 0.85926 0.94858 0.91548 1.25756 0.97626 1.18042 0.46914 0.17675 0.35983 1.13241 0.85926 0.94551 0.92693 1.25991 1.09845 1.05552 0.47502 0.26642 0.28142 1.13245 0.85924 0.95246 0.90874 1.09504 1.09399 1.21524 0.27049 0.31142 0.43617 1.13242 0.85924 0.95103 0.91216 1.26669 1.18145 0.96483 0.47369 0.36871 0.15608 1.13256 0.85910 0.98422 0.84430 1.27590 1.00550 1.08693 0.41448 0.34202 0.22752 1.13243 0.85925 0.95481 0.89450 1.03442 1.19115 1.18315 0.24463 0.37578 0.36925 1.13254 0.85914 0.97593 0.86590 1.02315 1.28956 1.06388 0.37516 0.42206 0.23456 1.13253 0.85913 0.97463 0.87052 1.02182 1.15794 1.19813 0.38158 0.32418 0.32102 1.13256 0.85913 0.98036 0.85516 1.15998 1.16156 1.05079 0.32698 0.31771 0.37810 1.13254 0.85915 0.97671 0.86026 1.01116 1.05369 1.31172 0.37983 0.21497 0.43717 1.13251 0.85918 0.97277 0.86277 1.23466 1.06687 1.08123 0.35854 0.33604 0.34985 1.17445 0.81388 0.74401 0.62572 0.90349 0.94596 0.69818 0.04460 0.16233 0.01123 1.17440 0.81395 0.74378 0.58653 0.88578 0.70065 0.97809 0.03339 -0.04115 0.24388 1.17441 0.81390 0.74123 0.62090 0.88542 0.94322 0.72773 0.00394 0.13089 0.05939 1.17438 0.81392 0.74428 0.62424 0.96327 0.76082 0.84961 0.21367 0.04253 0.04040 1.17444 0.81390 0.74490 0.60077 0.91921 0.90630 0.72507 0.09294 0.07433 -0.02750 1.17464 0.81391 0.80571 0.23770 0.79822 0.74089 0.89651 0.09835 0.15332 0.06673 1.17436 0.81411 0.74295 0.67351 0.68005 0.94995 0.97253 0.05937 0.16250 0.16146 1.17473 0.81389 0.81862 0.22790 0.70490 0.87977 0.82445 0.14704 0.02463 0.05343 1.17473 0.81390 0.81831 0.22758 0.70145 0.77570 0.93057 0.14173 0.07058 0.01615 1.17473 0.81401 0.81856 0.22067 0.77881 0.89977 0.73456 0.07185 0.03266 0.12788 1.17471 0.81398 0.81677 0.21892 0.70565 0.85546 0.85645 0.14719 0.04831 0.04682 1.17414 0.81432 0.72580 0.73084 0.95502 0.85746 0.94267 0.22510 0.14295 0.19915 1.17414 0.81430 0.72507 0.73446 0.95343 0.95964 0.84285 0.21275 0.22244 0.13783 1.17416 0.81434 0.72746 0.71961 0.96033 0.85964 0.93097 0.21713 0.14725 0.20197 1.17470 0.81402 0.81591 0.22238 0.91842 0.75532 0.74718 0.03603 0.10597 0.11841 1.17415 0.81432 0.72637 0.72646 0.94642 0.92590 0.87913 0.22208 0.19333 0.15928 1.17416 0.81434 0.72731 0.71739 0.84914 0.95085 0.94884 0.13358 0.21622 0.21922 0.51406 0.21091 0.50256 0.17574 0.50149 0.15124 0.49981 0.17807 0.50756 0.19471 0.50484 0.23823 0.51118 0.23400 0.49648 0.21129 0.50444 0.25072 0.50345 0.24503 0.49722 0.21348 0.50530 0.25317 0.50192 0.23934 0.50336 0.24574 0.50412 0.24288 0.50049 0.23800 0.49864 0.22393 0.50505 0.25183 0.50400 0.25154 0.50384 0.24342 0.50114 0.24374 0.50448 0.24830 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 45 46 47 48 49 50 51 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 C C C H H H H H H H H H H H H H H H H H H H H H H -0.217583 -0.275696 -0.300845 -0.275237 -0.266308 -0.172532 -0.239375 -0.241879 -0.241486 -0.222335 -0.237204 -0.254415 -0.123852 -0.119307 -0.101042 -0.227142 -0.024354 0.214020 -0.390799 0.330632 0.329295 0.326510 0.315741 -0.767447 -0.776909 -0.752842 0.291649 -0.767456 -0.751058 0.275031 0.321700 0.347271 0.322117 0.297726 0.256930 0.254824 0.292230 0.244840 0.251523 0.289304 0.241535 0.258736 0.250900 0.253001 0.261513 0.277425 0.243115 0.244458 0.252738 0.255119 0.247220 0.00000 -8.35823923e-01 1.36736334e+00 1.27329259e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1245 3.4755 3.2364 5.2026 -162.0944 -159.3041 -175.8422 -2.3463 2.2954 4.6647 3.6525 6.4428 -10.0952 -2.3463 2.2954 4.6647 -213.2198 68.2005 2.6711 91.3228 55.3319 40.0334 -52.1890 18.9628 27.7279 40.4450 -8617.3983 -3026.4325 -3284.1087 -374.9184 169.0556 -407.4472 453.6769 471.0107 436.5458 -1779.7361 -2079.3046 -1118.8629 286.3574 119.6759 -215.1774 0 -1561.881325 3.132E-9 2.426E-5 2.7155306,4.7900362,-7.5055667,-1.7444109,1.7065919,3.4681063 C01 [X(C17H22O12)] -0.8358239 1.3673633 1.2732926 @ 0.000037396 -0.000012753 0.000025962 -0.000015502 0.000052388 -0.000012186 0.000003225 -0.000001309 -0.000005215 0.000013638 0.000065975 0.000037966 -0.000025155 0.000056197 -0.000028260 0.000018164 -0.000000751 -0.000025872 -0.000021173 -0.000017481 0.000013639 -0.000039940 -0.000021661 -0.000056911 0.000009168 -0.000008621 0.000006926 -0.000000989 0.000010616 -0.000008538 -0.000011782 0.000034053 -0.000007115 0.000000310 -0.000023453 -0.000010311 -0.000028931 0.000034417 -0.000059106 0.000033158 -0.000022339 0.000027677 -0.000013828 -0.000044915 0.000054243 -0.000005540 -0.000087569 -0.000048327 0.000038772 -0.000056098 0.000016894 -0.000062585 0.000016949 0.000036355 0.000018882 -0.000005293 -0.000008356 0.000078282 0.000031390 0.000076314 0.000002406 0.000016799 -0.000004321 -0.000022294 -0.000031807 0.000016407 0.000021193 -0.000055919 -0.000019047 -0.000024893 -0.000003763 0.000005228 -0.000005699 0.000016455 0.000005822 0.000014281 -0.000009127 0.000037917 -0.000003631 0.000063318 0.000000064 0.000009088 0.000000845 -0.000002316 0.000008708 0.000013767 0.000010628 0.000011047 -0.000000164 -0.000000371 -0.000004549 -0.000001982 0.000000365 0.000008752 0.000006875 0.000005586 0.000001305 0.000010895 0.000007709 -0.000005777 0.000010987 -0.000003359 -0.000001253 0.000003343 -0.000003154 -0.000005723 -0.000004584 -0.000008103 0.000005103 -0.000007566 0.000006545 0.000003358 0.000001821 0.000008258 -0.000003666 0.000006421 0.000005018 0.000005620 -0.000005613 0.000001706 -0.000010310 -0.000000793 0.000001376 0.000009011 -0.000006803 -0.000001512 -0.000014037 0.000010781 -0.000020322 -0.000004736 0.000007780 -0.000019305 -0.000007399 0.000016301 -0.000009132 0.000001841 -0.000008408 0.000000147 0.000006228 -0.000005256 -0.000002524 -0.000006958 -0.000009900 -0.000006368 -0.000008240 -0.000010856 -0.000014106 -0.000005724 -0.000012116 -0.000012197 0.000001377 -0.000011474 -0.000012414 396.1746999999998 AuxInfo=1/0/N:29,28,25,24,26,19,27,23,21,20,22,17,15,13,14,16,18,12,11,9,8,10,6,7,5,3,2,4,1/CRV:7.3,8.3,9.3,10.3,11.3,17.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:51OOOOOO1OO1O1O1O1O1CCCCCC3CC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s3s13;s4s14;s5s15;s1s6s16;s7s17;s2s8;s3s9;s4s10;s5s11;s20;s21;s22;s7s12;s23;s27;s13;s14;s15;s16;s17;s19;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000298257 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C17H22O12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.1746999999998 0 1 AuxInfo=1/0/N:29,28,25,24,26,19,27,23,21,20,22,17,15,13,14,16,18,12,11,9,8,10,6,7,5,3,2,4,1/CRV:7.3,8.3,9.3,10.3,11.3,17.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:51OOOOOO1OO1O1O1O1O1CCCCCC3CC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s3s13;s4s14;s5s15;s1s6s16;s7s17;s2s8;s3s9;s4s10;s5s11;s20;s21;s22;s7s12;s23;s27;s13;s14;s15;s16;s17;s19;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8476.inp" -scrdir="/scratch/" chk=000298257-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 000298257 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 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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 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| 0.000294 0.000059 0.125318 0.024205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.727580e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3087.8600314888 334 784 334 110 110 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 51 51 51 1.00e+00 60 F C17H22O12 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 0 0 0 0 0 0 0 396.1746999999998 AuxInfo=1/0/N:29,28,25,24,26,19,27,23,21,20,22,17,15,13,14,16,18,12,11,9,8,10,6,7,5,3,2,4,1/CRV:7.3,8.3,9.3,10.3,11.3,17.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:51OOOOOO1OO1O1O1O1O1CCCCCC3CC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s3s13;s4s14;s5s15;s1s6s16;s7s17;s2s8;s3s9;s4s10;s5s11;s20;s21;s22;s7s12;s23;s27;s13;s14;s15;s16;s17;s19;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2083011 0.1097884 0.0961919 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= 23871 NPrTT= 122940 LenC2= 19675 LenP2D= 59019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.61D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 318 319 319 319 320 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1561.14579969446 -1560.53261393368 0.613185760779 -1561.51548579024 -0.982871856563 -1561.71001514373 -0.194529353486 -1561.86650010988 -0.156484966148 -1561.87756961640 -0.011069506527 -1561.88079215208 -0.003222535678 -1561.88106905329 -0.000276901209 -1561.88109528592 -0.000026232634 -1561.88132344337 -0.000228157443 -1561.88132062598 0.000002817390 -1561.88132553752 -0.000004911545 -1561.88132718845 -0.000001650927 -1561.88132747211 -0.000000283663 -1561.88132747969 -0.000000007574 -1561.88132748032 -0.000000000631 -1561.88132748040 -0.000000000077 -1561.88132748044 -0.000000000041 -1561.88132748 18 1.555122652621e+03 -9.836983644686e+03 3.632119633095e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 939524096 MDV= 939294747 LenX= 939294747 LenY= 939182750 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523248 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= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 2.84D+02 4.57D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 2.29D+02 2.97D+00. 153 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 6.44D-01 6.49D-02. 153 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 2.85D-04 1.20D-03. 116 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 4.13D-08 1.27D-05. 9 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 3.14D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 1.43D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 740 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.420 -12.796 229.901 -2.795 -1.633 198.197 343.560 -16.996 405.715 -2.185 -0.984 371.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10750.500S 2018-04-20T19:48:02.000+02:00 -18.83542 -18.82901 -18.82718 -18.82198 -18.82097 -18.81196 -18.78975 -18.78689 -18.78260 -18.77745 -18.77689 -18.76562 -10.05725 -10.05141 -10.05116 -10.04671 -10.04529 -10.03524 -10.00041 -10.00040 -9.99824 -9.98959 -9.98664 -9.97126 -9.92797 -9.91956 -9.91386 -9.90701 -9.90557 -1.04156 -1.02993 -1.02450 -1.02360 -1.02095 -1.01357 -0.96897 -0.96090 -0.95273 -0.94950 -0.94663 -0.93680 -0.77377 -0.75986 -0.72690 -0.71152 -0.69866 -0.69087 -0.68721 -0.67413 -0.63892 -0.60608 -0.59026 -0.56034 -0.55317 -0.53608 -0.53191 -0.52519 -0.50612 -0.48461 -0.47327 -0.46427 -0.45789 -0.45487 -0.44884 -0.44533 -0.44295 -0.43548 -0.43325 -0.42970 -0.42664 -0.42548 -0.42144 -0.41294 -0.41108 -0.41014 -0.40590 -0.39798 -0.39102 -0.38865 -0.38486 -0.37961 -0.37671 -0.37135 -0.36934 -0.36572 -0.36383 -0.35781 -0.35693 -0.34785 -0.34398 -0.34165 -0.33896 -0.33347 -0.32919 -0.32520 -0.31723 -0.31257 -0.31225 -0.29858 -0.28721 -0.28145 -0.27442 -0.27230 -0.25853 -0.25778 -0.25077 -0.24608 -0.24425 -0.24278 -0.23209 -0.08690 -0.07012 -0.06569 -0.06303 -0.05830 -0.04954 -0.01087 0.01349 0.03062 0.04424 0.06553 0.07358 0.07802 0.08044 0.08694 0.09177 0.09465 0.09732 0.10323 0.10889 0.10987 0.11577 0.11969 0.12297 0.12466 0.12996 0.13112 0.13383 0.13737 0.14289 0.14650 0.14981 0.15205 0.15431 0.15595 0.15749 0.16284 0.16299 0.16390 0.16619 0.16761 0.17353 0.17698 0.18069 0.18434 0.19033 0.20116 0.20524 0.21093 0.21609 0.22399 0.23006 0.23320 0.23656 0.24008 0.24202 0.24762 0.25111 0.25375 0.25596 0.26182 0.26450 0.26684 0.27198 0.27647 0.28158 0.29217 0.29762 0.30585 0.30759 0.31629 0.32114 0.32799 0.33442 0.34148 0.34910 0.35670 0.35929 0.36279 0.37010 0.37386 0.37983 0.38255 0.39039 0.39840 0.40208 0.41701 0.42102 0.43314 0.45149 0.45811 0.46379 0.47417 0.47545 0.48312 0.48613 0.49217 0.49832 0.50181 0.50555 0.51096 0.52059 0.53119 0.54754 0.55613 0.56072 0.56914 0.58118 0.60512 0.61423 0.62742 0.63368 0.63671 0.63933 0.64846 0.67870 0.68628 0.69052 0.69948 0.71995 0.72681 0.73368 0.74096 0.75571 0.77047 0.79017 0.79479 0.81120 0.82055 0.83094 0.83325 0.84158 0.85024 0.85146 0.85939 0.86911 0.87377 0.87860 0.88730 0.89586 0.89963 0.90872 0.91349 0.91913 0.93306 0.93992 0.94805 0.95545 0.96048 0.97228 1.00121 1.01372 1.03014 1.04086 1.05004 1.05892 1.06496 1.07160 1.07244 1.08248 1.09387 1.09714 1.09796 1.11173 1.12302 1.13632 1.16523 1.16928 1.17901 1.18579 1.20620 1.20980 1.22196 1.22954 1.23739 1.25928 1.27233 1.29181 1.30932 1.32866 1.33448 1.34344 1.45307 1.60889 1.63500 1.64263 1.65495 1.66703 1.69566 1.71516 1.73332 1.76583 1.78369 1.82031 1.83489 22.33694 22.35032 22.35288 22.37160 22.38068 22.40154 22.44677 22.50544 22.55514 22.58674 22.59414 22.59737 22.60664 22.61533 22.62070 22.62707 22.63053 41.47813 41.48417 41.48731 41.49420 41.50214 41.50553 41.51226 41.51954 41.52558 41.53607 41.53807 41.56477 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 45 46 47 48 49 50 51 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 C C C H H H H H H H H H H H H H H H H H H H H H H -0.217567 -0.275743 -0.300998 -0.275062 -0.266385 -0.172543 -0.239362 -0.241798 -0.241711 -0.222153 -0.237242 -0.254378 -0.124042 -0.118759 -0.100987 -0.227401 -0.024274 0.214118 -0.391080 0.330351 0.329773 0.326168 0.315848 -0.767474 -0.776828 -0.752848 0.291619 -0.767481 -0.751056 0.275088 0.321611 0.347142 0.322113 0.297778 0.257057 0.254870 0.292248 0.244845 0.251546 0.289261 0.241495 0.258688 0.250909 0.253002 0.261518 0.277436 0.243126 0.244461 0.252737 0.255129 0.247236 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 28 29 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 C C C -0.217567 -0.275743 -0.300998 -0.275062 -0.266385 -0.172543 -0.239362 -0.241798 -0.241711 -0.222153 -0.237242 -0.254378 0.151046 0.202852 0.246154 0.094712 0.273504 0.214118 0.120847 0.330351 0.329773 0.326168 0.315848 0.021164 0.012617 0.012581 0.291619 -0.002459 0.004046 0.00000 -7.39490826e-01 -1.52401731e-01 -1.90271912e+00 2.34420392e+02 -1.27960647e+01 2.29900787e+02 -2.79457725e+00 -1.63272983e+00 1.98196612e+02 -5.7590 0.0003 0.0006 0.0008 1.5946 4.4874 18.8043 21.0358 23.9722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7292 20.9747 23.9551 29.8744 32.3643 34.1140 41.7103 47.0735 50.8867 57.7716 61.8454 65.6760 70.1945 79.1470 87.1632 89.4917 94.9661 105.3001 111.3854 116.5964 124.7497 133.6906 149.2431 175.0372 188.4721 193.3133 204.4877 207.7844 244.6796 261.9240 282.7619 293.6187 304.6920 311.0732 333.6240 384.2477 406.2681 420.3907 432.7371 466.1441 470.5254 506.5759 532.9548 553.5438 559.9319 560.6200 563.9902 570.5540 589.5484 595.9344 606.7419 620.0152 641.1099 652.5608 660.0200 688.0032 737.9699 765.5840 795.0658 812.5400 838.1172 850.0068 866.6324 892.6505 914.7029 945.8158 952.6180 960.3009 962.3425 968.9905 989.7723 991.4055 993.9708 998.4936 1008.4268 1016.3946 1043.4763 1043.8319 1044.7221 1048.1081 1049.4347 1055.2472 1059.9795 1099.2051 1121.2447 1165.4167 1174.2226 1174.9556 1188.6984 1191.7653 1209.2291 1219.1121 1250.6992 1262.5667 1263.1206 1277.0279 1290.0033 1296.4413 1319.1603 1324.2546 1335.3705 1373.5666 1383.5271 1384.6729 1386.4982 1386.8335 1388.9300 1389.2233 1439.6452 1451.8715 1451.9465 1452.0556 1452.1572 1452.8989 1454.3909 1454.4594 1454.7115 1456.8068 1458.8045 1645.4997 1656.8194 1661.3039 1671.3107 1679.7726 1719.9978 3003.6162 3004.8566 3007.9410 3008.0142 3010.2517 3028.3129 3029.9288 3049.7589 3074.5152 3081.1871 3089.2561 3097.3889 3098.8211 3100.6554 3101.3289 3101.7723 3129.2699 3143.5572 3143.6006 3143.9672 3144.4448 3146.0186 6.5599 6.6365 5.5801 1.9076 3.8128 2.7672 5.0032 2.3389 2.4356 7.4064 3.6121 2.9915 4.6503 3.6523 3.0253 4.4559 3.6505 1.0561 6.1847 1.0471 4.7761 1.2423 4.9254 5.8755 8.6854 7.6968 5.8921 7.1512 8.7218 7.4355 4.7804 4.8641 3.8605 5.1865 3.8731 3.5650 3.8504 4.0377 3.0212 4.6639 4.6308 4.0193 4.0649 3.3180 3.2749 3.4520 3.4094 3.2552 5.0635 5.6985 5.9399 4.8706 5.1554 5.9992 7.4882 5.6134 5.1526 3.5947 6.7125 4.9176 6.4032 5.0956 5.6111 6.5921 4.8085 5.9225 4.7240 5.5731 3.8590 3.7554 2.3117 2.2338 1.8857 2.1152 2.1943 2.8261 1.8050 1.6524 1.6658 2.3892 1.6529 1.6811 2.7077 4.3947 3.0137 2.9067 3.0226 2.7996 3.0941 3.1905 3.4484 1.4979 1.2950 1.2078 1.2505 1.2303 1.2372 1.5397 1.2975 1.4186 1.3584 1.4071 1.2642 1.3182 1.2391 1.2657 1.3552 1.2329 1.0960 1.0535 1.0528 1.0548 1.0558 1.0520 1.0544 1.0577 1.0517 1.0537 1.0531 8.8957 9.8272 10.0024 9.6449 10.1729 12.5514 1.0391 1.0380 1.0372 1.0376 1.0376 1.0845 1.0855 1.0579 1.0847 1.0856 1.0872 1.0952 1.0934 1.0943 1.0958 1.0972 1.1077 1.1021 1.1019 1.1023 1.1013 1.1018 0.0014 0.0017 0.0019 0.0010 0.0024 0.0019 0.0051 0.0031 0.0037 0.0146 0.0081 0.0076 0.0135 0.0135 0.0135 0.0210 0.0194 0.0069 0.0452 0.0084 0.0438 0.0131 0.0646 0.1061 0.1818 0.1695 0.1452 0.1819 0.3076 0.3005 0.2252 0.2471 0.2112 0.2957 0.2540 0.3101 0.3744 0.4204 0.3333 0.5971 0.6041 0.6077 0.6803 0.5990 0.6049 0.6392 0.6390 0.6243 1.0369 1.1924 1.2884 1.1031 1.2485 1.5052 1.9219 1.5655 1.6533 1.2414 2.5000 1.9129 2.6501 2.1692 2.4829 3.0948 2.3704 3.1215 2.5258 3.0280 2.1056 2.0775 1.3343 1.2936 1.0977 1.2425 1.3148 1.7201 1.1579 1.0608 1.0712 1.5464 1.0725 1.1030 1.7924 3.1285 2.2323 2.3260 2.4555 2.2771 2.5759 2.6698 2.9709 1.3117 1.1935 1.1343 1.1755 1.1821 1.2131 1.5247 1.3303 1.4657 1.4272 1.5641 1.4257 1.4891 1.4035 1.4343 1.5403 1.4020 1.3383 1.3084 1.3077 1.3104 1.3118 1.3084 1.3141 1.3183 1.3113 1.3176 1.3205 14.1915 15.8939 16.2650 15.8731 16.9120 21.8776 5.5235 5.5217 5.5292 5.5313 5.5398 5.8600 5.8712 5.7971 6.0412 6.0722 6.1132 6.1905 6.1862 6.1988 6.2096 6.2194 6.3909 6.4169 6.4155 6.4197 6.4154 6.4248 0.2917 0.4329 0.4339 0.5122 0.6652 0.0561 0.1206 1.4104 1.5384 0.5278 2.7231 0.7125 10.7078 1.1636 6.3139 2.7450 4.4088 0.2986 4.5381 0.3476 3.4919 0.7429 1.2994 5.9040 0.2235 5.0476 6.1876 4.3937 1.2318 4.9242 4.4015 4.5266 12.4575 24.4023 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