Gaussian 09 GINC-KIMIK2076 CBGUSER 000187229 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 320.2555999999998 0 1 AuxInfo=1/0/N:26,25,24,23,20,17,18,16,14,21,22,13,19,11,8,9,15,10,5,12,6,3,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3/rA:42OOC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s3;s4;s6;s6;s2s7;s8s9;s5;s10;s10s14;s8;s9;s15;s11s17;s12s18;s11s19;s15;s19;s23;s24s25;s7;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s1;s24;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32213.inp" -scrdir="/scratch/" chk=000187229.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187229 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 16 16 12 12 12 12 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 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 21 22 23 23 24 24 25 25 26 7 38 12 40 5 6 8 5 7 9 14 10 11 12 27 13 17 13 18 15 16 20 22 21 28 29 16 30 19 23 31 20 32 21 33 22 24 34 35 36 25 37 26 39 26 41 42 1.4375 0.9819 1.4378 0.9841 1.421 1.445 1.4292 1.4212 1.5126 1.4016 1.4459 1.4044 1.4452 1.5545 1.12 1.3905 1.4593 1.4109 1.4711 1.4414 1.4429 1.4601 1.3771 1.4998 1.1182 1.0897 1.3593 1.0963 1.4191 1.4304 1.0927 1.349 1.0902 1.3374 1.0909 1.4287 1.4316 1.0907 1.0902 1.0899 1.3732 1.0914 1.3726 1.0891 1.4239 1.089 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 5 5 6 5 5 7 3 3 4 3 3 10 1 1 1 4 4 12 3 3 13 4 4 13 6 6 15 6 6 20 2 2 2 7 7 21 8 8 9 5 5 16 10 10 19 10 10 14 8 8 20 9 9 21 15 15 22 11 11 17 12 12 18 11 11 19 15 15 25 19 19 26 23 23 26 24 24 25 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 38 40 6 8 8 7 9 9 4 14 14 10 11 11 4 12 27 12 27 27 13 17 17 13 18 18 15 16 16 20 22 22 7 21 28 21 28 28 9 29 29 16 30 30 19 23 23 14 31 31 20 32 32 21 33 33 22 24 24 17 34 34 18 35 35 19 36 36 25 37 37 26 39 39 26 41 41 25 42 42 111.0075 109.5795 120.3316 119.8196 119.848 121.0567 119.7038 119.1856 119.4938 117.7051 122.7975 120.399 119.639 119.9619 112.7852 105.7825 102.6823 114.1353 110.6197 110.1453 119.6642 119.1002 121.2338 120.5439 120.6205 118.8208 119.9456 118.3131 121.7405 118.5517 119.9914 121.4568 109.0866 105.4253 108.0318 113.6622 110.0699 110.3196 120.6249 120.0825 119.2925 121.5697 118.1585 120.2709 119.2036 122.2525 118.544 121.646 117.9168 120.4367 121.345 117.1728 121.4822 121.6926 116.5739 121.7209 119.9196 119.4625 120.6179 121.5059 117.0889 121.4051 120.8254 115.1102 124.061 120.9761 120.6452 118.3786 120.9471 118.6323 120.4207 120.5686 118.6133 120.8182 120.3445 120.8241 118.8314 120.1334 120.9802 118.8865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 38 38 38 40 40 40 6 6 8 8 5 5 8 8 5 5 6 6 7 7 9 9 5 5 5 9 9 9 5 5 7 7 3 3 4 4 3 3 11 11 3 3 10 10 1 1 1 4 4 4 27 27 27 3 3 17 17 3 3 13 13 4 4 18 18 4 4 13 13 6 6 16 16 6 6 15 15 6 6 22 22 6 6 20 20 2 2 7 7 28 28 5 5 30 30 10 10 23 23 10 10 19 19 8 8 32 32 9 9 33 33 15 15 24 24 15 15 22 22 15 15 37 37 19 19 39 39 23 23 41 41 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 7 7 7 12 12 12 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 7 7 9 9 9 9 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 13 13 13 13 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 22 22 22 22 21 21 21 21 21 21 16 16 16 16 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 12 27 7 21 28 4 14 4 14 10 11 10 11 13 17 13 17 3 14 3 14 1 12 27 1 12 27 13 18 13 18 16 30 16 30 15 16 15 16 20 22 20 22 2 21 28 2 21 28 2 21 28 9 29 9 29 20 32 20 32 8 29 8 29 21 33 21 33 19 23 19 23 14 31 14 31 17 34 17 34 19 36 19 36 18 35 18 35 18 35 10 31 10 31 22 24 22 24 25 37 25 37 11 34 11 34 12 35 12 35 11 36 11 36 26 39 26 39 26 41 26 41 25 42 25 42 24 42 24 42 43.4404 -81.9823 162.5217 56.493 178.9071 -63.1455 178.5851 -2.0803 -1.7362 177.5984 0.9492 -179.1746 -178.7295 1.1468 -1.2674 179.2106 178.4129 -1.1091 -178.3514 2.3494 4.3401 -174.9591 40.5108 161.2733 -73.8499 -142.167 -21.4045 103.4723 -3.9825 174.6032 178.6584 -2.7559 1.6605 -177.9818 -179.0284 1.3292 -179.6381 0.6696 0.4861 -179.2062 -0.4763 179.6625 179.4004 -0.4607 -82.3846 160.2987 35.9843 153.0294 35.7127 -88.6016 27.9009 -89.4158 146.2698 1.6823 -178.4235 -178.8061 1.0881 0.4022 -179.5458 -179.112 0.9399 0.9533 -178.9417 -177.6576 2.4474 12.9744 -165.7565 -168.4158 12.8533 -0.1925 179.7712 179.489 -0.5473 -1.1274 178.6231 179.1861 -1.0634 -0.2376 179.8962 179.6214 -0.2447 0.134 -179.932 -179.723 0.2109 -147.4822 33.1679 -28.059 152.5911 96.1204 -83.2295 -0.056 -179.8002 179.5789 -0.1653 -0.1325 179.9319 179.9024 -0.0332 -179.9314 0.0801 0.0325 -179.9559 0.2769 -179.8627 -179.7774 0.083 3.856 -176.8546 -177.4784 1.8111 0.1608 -179.7746 -179.9044 0.1602 0.0117 -179.9984 -179.9234 0.0665 -0.0097 -179.9991 179.9785 -0.0109 0.0116 179.9954 -179.9781 0.0057 -0.0127 -179.9969 179.9769 -0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15022 LenP2D= 47919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.00D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00978 0.01196 0.01281 0.01340 0.01480 0.01588 0.01597 0.01646 0.01665 0.01690 0.01696 0.01715 0.01734 0.01739 0.01745 0.01846 0.01883 0.01905 0.01944 0.01958 0.01962 0.01983 0.02009 0.02022 0.02064 0.02081 0.02097 0.02102 0.02108 0.02166 0.02204 0.02248 0.02268 0.02363 0.03968 0.04748 0.05420 0.05967 0.07720 0.08161 0.12126 0.15500 0.15892 0.15985 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16040 0.16066 0.16826 0.17573 0.21094 0.21743 0.21994 0.22427 0.22610 0.22718 0.23231 0.23575 0.24144 0.24451 0.24622 0.24823 0.24981 0.24985 0.25303 0.25993 0.27396 0.31272 0.31535 0.31717 0.31803 0.33019 0.33174 0.34165 0.34437 0.34540 0.34705 0.34721 0.34750 0.34798 0.34807 0.34839 0.34874 0.34923 0.34930 0.35005 0.35372 0.36898 0.37347 0.37922 0.38378 0.38694 0.38750 0.38973 0.39184 0.39835 0.40473 0.40911 0.41978 0.42255 0.42849 0.43258 0.44675 0.46098 0.47797 0.48430 0.49524 0.50574 0.50880 0.50933 0.51338 0.53384 0.56113 RFO step: Lambda=-1.54038746D-06. 1 2 3 0.00125807 0.00000173 0.00000000 0.00000486 0.00000469 0.00000469 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 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 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 2.81729 1.87593 2.76535 1.87820 2.73849 2.72469 2.72745 2.71246 2.89704 2.70189 2.73583 2.71010 2.75177 2.92279 2.09393 2.66589 2.74047 2.67685 2.78929 2.74700 2.72171 2.73963 2.65172 2.84394 2.11787 2.07312 2.61835 2.06353 2.74109 2.70836 2.06705 2.60325 2.07115 2.57015 2.07178 2.69595 2.71322 2.07137 2.06806 2.07337 2.64181 2.06703 2.63496 2.07184 2.70196 2.07009 2.06972 1.88822 1.86176 2.10770 2.08671 2.08862 2.15130 2.08451 2.04172 2.09158 2.04317 2.14824 2.10582 2.08597 2.09137 2.01671 1.84504 1.79112 1.98274 1.92614 1.88856 2.07859 2.08613 2.11833 2.09397 2.10776 2.08049 2.09459 2.05121 2.13732 2.07928 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2.13516 2.08603 2.06199 2.11208 2.06426 2.10685 2.12841 2.04852 2.10625 2.08884 2.08722 2.10712 2.11360 2.06336 2.10620 2.07924 2.05079 2.14967 2.12620 2.08301 2.07396 2.11932 2.09300 2.07087 2.11153 2.06946 2.10219 2.10269 2.09221 2.08829 2.08862 2.10269 2.09188 0.86097 -1.34799 2.95795 0.85601 3.03377 -1.18251 3.11526 -0.04734 -0.04578 3.07480 0.01969 -3.12950 -3.10243 0.03157 -0.02573 3.13369 3.09662 -0.02715 3.12050 0.00124 0.09597 -3.02329 0.63615 2.77471 -1.38608 -2.61986 -0.48131 1.64110 -0.07519 3.01836 -3.10697 -0.01342 0.03520 -3.10030 -3.12815 0.01954 -3.13287 0.02123 0.01634 -3.11274 -0.01415 3.13367 3.11991 -0.01545 -1.14172 2.99896 0.92728 2.91144 0.76894 -1.30274 0.76789 -1.37462 2.83688 0.04779 -3.09781 -3.11196 0.02563 0.00477 -3.13505 -3.11858 0.02478 0.00281 -3.13479 -3.09149 0.05410 0.23606 -2.91004 -2.95320 0.18388 -0.00657 3.13312 3.12188 -0.02162 -0.03434 3.10161 3.12009 -0.02715 -0.00833 3.14110 3.12692 -0.00683 0.00466 -3.13965 -3.13057 0.00831 -2.73306 0.49526 -0.58727 2.64105 1.46912 -1.58575 0.00566 -3.13036 3.14109 0.00507 -0.00419 3.14043 3.13921 0.00064 -3.14035 -0.00134 -0.00064 3.13837 0.01305 -3.13657 -3.13035 0.00321 0.08811 3.13779 -3.04883 0.00085 0.00515 -3.13374 -3.13950 0.00480 -0.00021 3.14117 -3.13875 0.00264 0.00020 3.14137 -3.13884 0.00234 -0.00025 3.14142 3.14156 0.00003 0.00026 -3.14140 -3.14092 0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000054 0.008155 0.001259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.135288e-06 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 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 21 22 23 23 24 24 25 25 26 7 38 12 40 5 6 8 5 7 9 14 10 11 12 27 13 17 13 18 15 16 20 22 21 28 29 16 30 19 23 31 20 32 21 33 22 24 34 35 36 25 37 26 39 26 41 42 1.4908 0.9927 1.4634 0.9939 1.4491 1.4418 1.4433 1.4354 1.533 1.4298 1.4477 1.4341 1.4562 1.5467 1.1081 1.4107 1.4502 1.4165 1.476 1.4536 1.4403 1.4497 1.4032 1.5049 1.1207 1.097 1.3856 1.092 1.4505 1.4332 1.0938 1.3776 1.096 1.3601 1.0963 1.4266 1.4358 1.0961 1.0944 1.0972 1.398 1.0938 1.3944 1.0964 1.4298 1.0954 1.0952 -DE/DX = -0.0003|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 7 12 5 5 6 5 5 7 3 3 4 3 3 10 1 1 1 4 4 12 3 3 13 4 4 13 6 6 15 6 6 20 2 2 2 7 7 21 8 8 9 5 5 16 10 10 19 10 10 14 8 8 20 9 9 21 15 15 22 11 11 17 12 12 18 11 11 19 15 15 25 19 19 26 23 23 26 24 24 25 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 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119.331 118.8437 121.4387 119.9211 118.64 120.9897 118.5791 120.4313 120.4659 119.8618 119.6724 119.6733 120.4549 119.8718 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 38 38 38 40 40 40 6 6 8 8 5 5 8 8 5 5 6 6 7 7 9 9 5 5 5 9 9 9 5 5 7 7 3 3 4 4 3 3 11 11 3 3 10 10 1 1 1 4 4 4 27 27 27 3 3 17 17 3 3 13 13 4 4 18 18 4 4 13 13 6 6 16 16 6 6 15 15 6 6 22 22 6 6 20 20 2 2 7 7 28 28 5 5 30 30 10 10 23 23 10 10 19 19 8 8 32 32 9 9 33 33 15 15 24 24 15 15 22 22 15 15 37 37 19 19 39 39 23 23 41 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 7 7 7 12 12 12 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 7 7 9 9 9 9 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 13 13 13 13 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 22 22 22 22 21 21 21 21 21 21 16 16 16 16 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 12 27 7 21 28 4 14 4 14 10 11 10 11 13 17 13 17 3 14 3 14 1 12 27 1 12 27 13 18 13 18 16 30 16 30 15 16 15 16 20 22 20 22 2 21 28 2 21 28 2 21 28 9 29 9 29 20 32 20 32 8 29 8 29 21 33 21 33 19 23 19 23 14 31 14 31 17 34 17 34 19 36 19 36 18 35 18 35 18 35 10 31 10 31 22 24 22 24 25 37 25 37 11 34 11 34 12 35 12 35 11 36 11 36 26 39 26 39 26 41 26 41 25 42 25 42 24 42 24 49.0758 -77.4721 169.223 49.2098 174.0357 -67.578 178.4873 -2.6622 -2.6141 176.2364 1.122 -179.304 -177.7754 1.7986 -1.4584 179.5401 177.4524 -1.5491 178.7435 -0.0348 5.4827 -173.2956 36.6086 159.0504 -79.225 -149.9769 -27.5352 94.1894 -4.3092 172.9639 -177.9874 -0.7143 1.9672 -177.678 -179.2228 1.1319 -179.5054 1.177 0.9218 -178.3957 -0.8031 179.5424 178.7745 -0.88 -65.4826 171.6944 53.0208 166.794 43.9711 -74.7026 43.8789 -78.9441 162.3823 2.704 -177.5219 -178.3135 1.4605 0.2745 -179.6232 -178.7037 1.3987 0.1877 -179.5867 -177.128 3.0976 13.4135 -166.8507 -169.2926 10.4432 -0.3671 179.5263 178.9156 -1.191 -1.9264 177.7639 178.774 -1.5357 -0.4781 179.9603 179.1705 -0.3912 0.2759 -179.881 -179.371 0.4721 -156.5423 28.4386 -33.5896 151.3914 84.251 -90.7681 0.3286 -179.3658 179.9697 0.2753 -0.2352 179.9283 179.8658 0.0292 -179.9321 -0.0699 -0.0374 179.8247 0.744 -179.7048 -179.3607 0.1904 5.0951 179.8224 -174.6322 0.0951 0.2812 -179.5627 -179.8842 0.2719 -0.0026 179.9833 -179.8373 0.1486 0.0186 179.9923 -179.8453 0.1284 -0.0171 179.9869 179.9973 0.0012 0.0094 -179.9945 -179.9644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 0 320.2555999999998 AuxInfo=1/0/N:26,25,24,23,20,17,18,16,14,21,22,13,19,11,8,9,15,10,5,12,6,3,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3/rA:42OOC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s3;s4;s6;s6;s2s7;s8s9;s5;s10;s10s14;s8;s9;s15;s11s17;s12s18;s11s19;s15;s19;s23;s24s25;s7;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s1;s24;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016181 0.000000 4.305823 6.200374 0.000000 2.457392 3.752554 2.455066 0.000000 2.939280 4.975413 1.420951 1.421192 0.000000 5.238092 7.456957 1.444984 3.780866 2.486137 0.000000 1.437538 2.438390 3.850870 1.512622 2.554571 5.040249 0.000000 5.086589 6.432604 1.429203 2.831597 2.466063 2.487224 4.343760 0.000000 3.659782 4.138134 2.816903 1.401640 2.441008 4.261804 2.514033 2.433659 0.000000 5.139881 7.676204 2.472684 4.294247 2.873342 1.404419 5.251218 3.771729 5.122260 0.000000 6.608316 8.697008 2.498416 4.953133 3.800198 1.445210 6.325217 2.871161 5.128002 2.467461 0.000000 2.387200 1.437836 5.004160 2.574407 3.881868 6.313027 1.554536 5.153783 2.880335 6.675243 7.489424 0.000000 4.822328 5.545030 2.437858 2.442348 2.824211 3.755541 3.819286 1.390486 1.410859 4.909935 4.261533 4.270527 0.000000 2.791754 5.339376 2.453557 2.517214 1.445853 2.823445 2.986236 3.769554 3.782972 2.447043 4.268647 4.492590 4.268044 0.000000 6.445026 9.071929 3.791885 5.735466 4.314690 2.463968 6.660341 4.951049 6.528514 1.441426 2.845740 8.096855 6.196955 3.764639 0.000000 4.026261 6.684347 2.820122 3.755585 2.448698 2.444742 4.345057 4.249040 4.888790 1.442942 3.776428 5.842698 5.083251 1.359319 2.519552 0.000000 6.499889 7.859393 2.490162 4.290517 3.792936 2.858284 5.802593 1.459318 3.778038 4.262510 2.451590 6.565790 2.483431 4.942797 5.124273 5.119419 0.000000 4.166716 3.537948 4.286678 2.495885 3.793486 5.731130 2.889768 3.764934 1.471146 6.565063 6.555939 2.468553 2.481119 5.007753 7.982237 6.217334 4.963676 0.000000 7.570213 10.084640 4.279818 6.538469 5.156139 2.834958 7.648465 5.132136 7.096413 2.467299 2.441899 9.013046 6.491411 4.914337 1.419082 3.801206 4.893432 8.565188 0.000000 7.112854 8.823538 2.857788 5.114616 4.278485 2.497497 6.602390 2.449001 4.882539 3.786410 1.460069 7.547882 3.713041 5.128917 4.305476 4.941261 1.349020 6.177858 3.790135 0.000000 3.724009 2.337483 5.136879 2.900622 4.320714 6.558852 2.556820 4.880115 2.453647 7.191452 7.545750 1.499772 3.704577 5.278272 8.631866 6.594974 6.173200 1.337439 9.373565 7.325420 0.000000 7.620338 9.895680 3.756005 6.189326 4.929889 2.444294 7.483473 4.248221 6.474506 2.835081 1.377066 8.724336 5.638560 5.098913 2.465297 4.277323 3.704108 7.914951 1.428747 2.475198 8.870089 0.000000 6.879214 9.632546 4.987244 6.617647 5.221860 3.785749 7.307663 6.252205 7.583820 2.514780 4.275278 8.792535 7.424041 4.323075 1.430351 2.963902 6.533143 8.998413 2.449386 5.735254 9.503463 3.761572 0.000000 8.857842 11.447857 5.711366 7.950973 6.556387 4.266509 9.016408 6.529509 8.527925 3.776540 3.746768 10.402597 7.900282 6.197269 2.462023 4.981277 6.167866 9.996577 1.431559 4.959813 10.798479 2.484773 2.806687 0.000000 8.230735 11.002934 6.208989 7.965089 6.558930 4.903492 8.680442 7.390377 8.883931 3.766659 5.091426 10.161591 8.629071 5.696094 2.439623 4.336978 7.485887 10.315483 2.815447 6.522724 10.857840 4.244193 1.373214 2.423576 0.000000 9.141067 11.853320 6.519097 8.562512 7.142177 5.101218 9.461535 7.512334 9.309298 4.269270 4.877083 10.906835 8.842236 6.516341 2.828109 5.191608 7.328307 10.772771 2.435569 6.193169 11.456681 3.738837 2.426678 1.372593 1.423878 0.000000 2.006971 2.497363 4.284804 2.176171 2.973536 5.374370 1.120021 4.864392 3.147212 5.455829 6.690927 2.206879 4.399815 3.142429 6.821141 4.447515 6.303690 3.442283 7.870721 7.046059 3.070174 7.793397 7.368651 9.204985 8.732622 9.576957 0.000000 2.467981 2.076840 5.328754 3.078161 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0.000000 5.278751 6.561297 1.443306 2.875944 2.499363 2.494435 4.406276 0.000000 3.792025 4.241865 2.861553 1.429779 2.474182 4.303175 2.526559 2.471169 0.000000 5.311551 7.799710 2.498841 4.349455 2.914381 1.434125 5.360422 3.811079 5.190108 0.000000 6.811192 8.821707 2.503638 4.999226 3.837292 1.456173 6.412952 2.873998 5.170869 2.500908 0.000000 2.421523 1.463361 5.046053 2.577049 3.907356 6.358363 1.546676 5.186191 2.876689 6.748307 7.535464 0.000000 4.979393 5.654795 2.460371 2.464678 2.844497 3.775890 3.840452 1.410730 1.416526 4.958049 4.284419 4.273382 0.000000 2.900113 5.428796 2.470859 2.534753 1.447737 2.846389 3.067234 3.797374 3.820613 2.475760 4.302499 4.543285 4.288592 0.000000 6.628638 9.206757 3.825471 5.802768 4.367882 2.501049 6.784949 4.995136 6.606376 1.453649 2.885544 8.184258 6.253700 3.810172 0.000000 4.166751 6.798139 2.835240 3.797626 2.473245 2.457686 4.452740 4.277655 4.945231 1.440265 3.798414 5.919096 5.116144 1.385573 2.536686 0.000000 6.694791 7.976591 2.499848 4.325783 3.823075 2.871912 5.856182 1.450194 3.800895 4.305614 2.462342 6.584726 2.494645 4.969835 5.173713 5.146585 0.000000 4.268282 3.658225 4.335222 2.526260 3.830348 5.775971 2.882082 3.805497 1.476029 6.636838 6.600748 2.471039 2.495093 5.051365 8.064053 6.280333 4.988304 0.000000 7.788574 10.238102 4.317052 6.617744 5.223107 2.875418 7.783481 5.171333 7.177911 2.502958 2.472987 9.106615 6.548719 4.978486 1.450521 3.841459 4.935124 8.649645 0.000000 7.326568 8.959856 2.872432 5.169143 4.321249 2.505547 6.685237 2.461688 4.932712 3.816946 1.449747 7.593852 3.750479 5.162679 4.335136 4.962420 1.377582 6.230830 3.803279 0.000000 3.789603 2.426102 5.209549 2.941714 4.375450 6.629804 2.545740 4.945749 2.480819 7.286935 7.618276 1.504949 3.741692 5.342662 8.739345 6.683250 6.223525 1.360067 9.487340 7.403983 0.000000 7.836574 10.038219 3.781867 6.256012 4.984409 2.471514 7.595789 4.277203 6.542317 2.862855 1.403231 8.795329 5.687518 5.145597 2.487637 4.301835 3.742909 7.985071 1.426635 2.486400 8.967530 0.000000 7.066508 9.787157 5.036232 6.704696 5.293359 3.832664 7.461009 6.309209 7.680985 2.538199 4.317275 8.911406 7.494754 4.394617 1.433200 3.009396 6.588634 9.101497 2.469939 5.766940 9.634858 3.777851 0.000000 9.080667 11.606536 5.752783 8.035513 6.628638 4.311183 9.160050 6.571058 8.613524 3.815281 3.781545 10.504106 7.960580 6.269496 2.494302 5.029939 6.211910 10.084990 1.435772 4.974159 10.917654 2.488170 2.828920 0.000000 8.444965 11.181970 6.277175 8.075085 6.653479 4.969975 8.858385 7.463357 9.001506 3.814390 5.148197 10.304247 8.718246 5.792239 2.469518 4.407077 7.555962 10.438915 2.841476 6.564378 11.011690 4.268108 1.397986 2.441838 0.000000 9.371154 12.032850 6.585599 8.671240 7.237059 5.169300 9.634000 7.581173 9.422515 4.323637 4.935800 11.040189 8.928754 6.611160 2.870491 5.260825 7.397475 10.890065 2.463182 6.232701 11.604707 3.765004 2.454726 1.394362 1.429815 0.000000 2.042660 2.574166 4.367104 2.181747 3.061821 5.489879 1.108060 4.886463 3.080072 5.630654 6.792215 2.165860 4.343333 3.316177 7.019328 4.649252 6.314355 3.310468 8.061211 7.109547 2.937476 7.933957 7.620239 9.411862 9.009064 9.831338 0.000000 2.553382 2.118535 5.178026 2.913769 4.115316 6.443574 2.154622 5.314150 3.201980 6.836505 7.584304 1.120731 4.470100 4.742209 8.239683 6.055139 6.660349 2.935433 9.135904 7.639442 2.137433 8.821716 8.965904 10.515716 10.337531 11.054576 3.052524 0.000000 5.917713 6.215795 3.453895 3.452597 3.941218 4.658058 4.697796 2.168325 2.171591 5.929634 4.915774 4.867168 1.097047 5.384514 7.157839 6.184767 2.714769 2.689035 7.303127 4.086508 4.032878 6.298888 8.451486 8.678945 9.626764 9.732733 5.169226 5.049502 0.000000 2.173256 4.813521 3.460257 2.765092 2.191461 3.938238 2.700670 4.680827 4.178858 3.459502 5.394291 4.177153 4.934049 1.091976 4.683984 2.148534 5.945925 5.186213 5.947656 6.228278 5.199448 6.210234 5.031438 7.175307 6.414953 7.377707 2.823104 4.429823 6.014424 0.000000 4.522010 7.255480 3.928634 4.664974 3.450207 3.452972 5.063536 5.370615 5.907915 2.196252 4.689122 6.543696 6.177776 2.132024 2.773264 1.093833 6.216286 7.177313 4.211471 5.945514 7.449163 4.959686 2.681846 5.179885 4.025069 5.115179 5.161712 6.680166 7.254474 2.444122 0.000000 7.401549 8.364475 3.481413 4.942959 4.689790 3.967657 6.436448 2.193423 4.127874 5.401395 3.461630 6.963705 2.714823 5.936816 6.245852 6.210306 1.096003 5.071924 5.914193 2.154035 6.383836 4.637395 7.667501 7.125432 8.598893 8.364308 6.901159 7.034395 2.472862 6.862084 7.287929 0.000000 5.363772 4.543573 4.913763 3.484031 4.663076 6.325341 3.962864 4.095266 2.206434 7.328435 6.959999 3.480877 2.691454 5.966315 8.716103 7.122881 5.045434 1.096337 9.162286 6.374945 2.138335 8.360448 9.837363 10.586827 11.138406 11.484406 4.295761 3.897934 2.429413 6.188699 8.067499 4.896989 0.000000 8.416096 10.006781 3.968386 6.240331 5.417290 3.489298 7.763210 3.461199 5.911704 4.689113 2.192554 8.626301 4.645323 6.228162 4.956681 5.932949 2.153749 7.140044 4.130658 1.096124 8.360470 2.706788 6.356348 5.068689 6.969995 6.419057 8.183784 8.650960 4.797559 7.302113 6.866892 2.495604 7.175637 0.000000 4.634934 2.598978 6.280622 4.032065 5.465755 7.707612 3.498673 5.929888 3.494094 8.377585 8.661294 2.233176 4.649613 6.401809 9.830242 7.754041 7.142569 2.161949 10.570530 8.373330 1.094371 10.022969 10.717342 12.002292 12.096962 12.695849 3.749065 2.769685 4.760063 6.191331 8.492093 7.195578 2.517259 9.293711 0.000000 8.860703 10.975445 4.664291 7.159796 5.956174 3.466391 8.554086 4.910551 7.298376 3.960021 2.163612 9.692546 6.301378 6.215316 3.476342 5.398894 4.080119 8.701150 2.179298 2.707826 9.761304 1.097181 4.647315 2.703739 4.892591 4.093781 8.904298 9.702619 6.767316 7.288036 6.042710 4.790308 8.972145 2.464152 10.791992 0.000000 6.481290 9.249710 5.195246 6.486360 5.146477 4.209017 7.033094 6.572407 7.609459 2.785681 4.984578 8.500534 7.626463 4.015410 2.194183 2.690389 7.068476 8.967130 3.468735 6.415581 9.354995 4.673940 1.093823 3.922396 2.148645 3.437197 7.140344 8.573612 8.646157 4.443088 2.000766 8.163336 9.786682 7.120191 10.417133 5.618562 0.000000 0.992699 3.413877 4.344028 2.674755 3.057710 5.229755 2.032715 5.123516 3.838724 5.156560 6.568872 2.724607 4.903711 2.962623 6.442304 4.123079 6.481684 4.422699 7.550575 7.076517 4.048259 7.575944 6.916340 8.831384 8.270877 9.149457 2.869734 2.443507 5.837759 2.458008 4.527973 7.191351 5.501622 8.143699 4.923332 8.578246 6.388337 0.000000 9.961612 12.405844 6.346127 8.736256 7.368125 4.930498 9.949729 6.974200 9.176248 4.684380 4.102786 11.244290 8.383608 7.160038 3.479906 5.986291 6.393303 10.635325 2.183921 5.062272 11.554162 2.702421 3.925242 1.096370 3.442115 2.166771 10.225368 11.242607 8.996440 8.114021 6.221268 7.197016 11.049122 4.916888 12.626621 2.453109 5.018763 9.687833 0.000000 2.402099 0.993898 6.422088 4.022821 5.066556 7.561079 2.526672 6.864052 4.717819 7.610909 8.886770 1.990912 6.121697 5.171389 8.966696 6.489326 8.304202 4.391258 10.090458 9.176690 3.268212 10.024656 9.417348 11.414719 10.798272 11.734901 2.631527 2.399025 6.801788 4.410814 6.817455 8.798029 5.358129 10.248776 3.567422 11.008874 8.795561 2.979479 12.269880 0.000000 8.933415 11.714608 7.194029 8.822099 7.427976 5.947295 9.473505 8.438655 9.837105 4.698766 6.219905 10.932927 9.650529 6.425408 3.458661 5.056419 8.605048 11.247935 3.936916 7.645264 11.734245 5.363548 2.163188 3.430484 1.095447 2.189776 9.580421 10.966887 10.592255 6.909717 4.467247 9.658954 11.996118 8.065127 12.809076 5.969834 2.467715 8.785044 4.344009 11.256274 0.000000 10.432556 13.114079 7.662756 9.766323 8.332249 6.237992 10.722619 8.620046 10.506874 5.418881 5.907597 12.130749 9.982080 7.691179 3.965665 6.331600 8.357481 11.975880 3.458305 7.138274 12.699210 4.651912 3.441990 2.166088 2.191773 1.095248 10.910283 12.134668 10.759758 8.432604 6.123122 9.287535 12.555792 7.213632 13.790382 4.794600 4.331570 10.203177 2.504815 12.799820 2.517606 0.000000 0.4906691 0.1180148 0.0957091 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= 281 281 281 281 281 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 14935 LenP2D= 47592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.06D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 280 280 280 280 280 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1072.88898597185 -1073.00522528349 -0.116239311641 -1073.17956595387 -0.174340670381 -1073.19631600004 -0.016750046168 -1073.20530743652 -0.008991436484 -1073.21044334045 -0.005135903928 -1073.21060365465 -0.000160314201 -1073.21063017541 -0.000026520762 -1073.21062477533 0.000005400082 -1073.21061533242 0.000009442910 -1073.21061071113 0.000004621287 -1073.21062800747 -0.000017296335 -1073.21065937727 -0.000031369802 -1073.21066363280 -0.000004255526 -1073.21095094165 -0.000287308851 -1073.21101330584 -0.000062364192 -1073.21101325037 0.000000055471 -1073.21101331834 -0.000000067969 -1073.21101332440 -0.000000006063 -1073.21101332517 -0.000000000766 -1073.21101332523 -0.000000000059 -1073.21101332536 -0.000000000131 -1073.21101332532 0.000000000038 -1073.21101333 23 1.068934415245e+03 -6.715978214267e+03 2.464825679677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 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. 6.75358732e-01 3.59486419e-01 5.75488607e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 6 6 6 6 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 0.005718155 -0.030437260 0.009001203 -0.016820271 -0.012492416 -0.009516849 0.014068042 0.004725016 0.000861588 0.002887683 -0.006551610 -0.000263101 -0.000254699 -0.009605333 -0.000459347 -0.012211470 0.011096982 0.000350467 -0.009032025 0.008613326 -0.004079678 0.014749118 0.012236589 0.002146456 -0.010376123 0.012315714 0.001632434 0.001883265 -0.016089509 -0.000567520 -0.019592348 0.012754028 -0.000104742 0.002341182 0.006194223 -0.008230849 -0.007492950 -0.001015763 -0.001999855 -0.021427655 -0.006577258 -0.003758163 -0.005773575 -0.013356312 -0.001311421 0.023077037 0.001277716 0.000448959 -0.026451873 -0.003025503 -0.001623627 0.011881651 0.013971643 -0.002578142 0.009129815 0.015646310 0.001588875 0.026789673 -0.006861759 0.000906289 -0.012523381 -0.011776684 0.002533313 0.017535059 -0.006261710 0.000265900 -0.017464703 -0.000068576 -0.000787732 -0.006453349 0.012688148 0.000696859 0.015053493 -0.004614991 0.000282383 0.010684280 -0.011323400 -0.000389556 -0.005417287 0.006441933 0.005258437 0.007043599 0.003632471 -0.000115079 -0.001740095 0.004201481 -0.000044359 0.003103377 0.002502903 0.000633218 -0.003696085 -0.001491472 -0.000707958 -0.001065573 0.004140482 0.000164573 -0.002676773 0.003041047 -0.000333285 0.001619380 0.003737157 0.000323861 -0.003364356 0.002444676 0.000828706 0.001802906 0.004369045 0.000411583 0.002325682 -0.002422513 0.000021498 0.001272585 0.003388157 0.005955342 0.002608750 0.004038263 0.000414010 0.002493208 -0.005684979 0.002202304 0.001188894 -0.004412269 -0.000298975 0.004577757 0.000612005 0.000241978 0.030437260 0.008698645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1073.22417384790 -1073.22421633569 -0.000042487789 -1073.22420837867 0.000007957022 -1073.22420786919 0.000000509478 -1073.22420192838 0.000005940813 -1073.22419728502 0.000004643364 -1073.22420113477 -0.000003849751 -1073.22421644830 -0.000015313531 -1073.22422954314 -0.000013094841 -1073.22423569933 -0.000006156196 -1073.22423365655 0.000002042785 -1073.22423074399 0.000002912555 -1073.22469504387 -0.000464299876 -1073.22471735643 -0.000022312564 -1073.22471733849 0.000000017947 -1073.22471736232 -0.000000023829 -1073.22471736725 -0.000000004933 -1073.22471736852 -0.000000001275 -1073.22471736857 -0.000000000048 -1073.22471736855 0.000000000020 -1073.22471737 20 1.067843587662e+03 -6.668996789431e+03 2.441876444922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.779622 -18.758048 -9.967769 -9.961856 -9.927835 -9.927234 -9.926854 -9.924708 -9.924648 -9.924469 -9.924148 -9.923804 -9.923398 -9.922607 -9.914209 -9.913532 -9.913258 -9.912631 -9.912244 -9.912130 -9.911689 -9.911508 -9.911275 -9.911249 -9.910289 -9.905132 -0.951343 -0.923536 -0.821075 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1.149018 1.172132 1.194096 1.197546 1.214217 1.217684 1.229205 1.265089 1.270738 1.277494 1.291211 1.323710 1.363815 1.368464 1.385091 1.402388 1.415638 1.444769 1.448725 1.523056 1.653022 1.762938 22.244678 22.433313 22.470691 22.513286 22.523839 22.543418 22.568385 22.573291 22.610562 22.626724 22.632125 22.656782 22.662141 22.690918 22.720057 22.733770 22.758232 22.763395 22.766823 22.781019 22.788133 22.802886 22.809863 22.840084 41.464299 41.542150 29.118307 29.118214 15.958271 15.958492 15.953266 15.952924 15.953258 15.951962 15.953345 15.952293 15.952295 15.952138 15.952684 15.952836 15.953182 15.953935 15.953505 15.955177 15.952352 15.955226 15.955031 15.952421 15.953918 15.954583 15.953228 15.952984 2.422142 2.620116 1.472139 1.495392 1.518566 1.520967 1.550301 1.593997 1.604662 1.638146 1.649898 1.702773 1.701996 1.694202 1.560477 1.559336 1.455918 1.551832 1.483170 1.485019 1.525528 1.296839 1.437740 1.396874 1.325330 1.453904 1.362350 1.394929 1.349361 1.427866 1.412906 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57.405432 57.411346 57.411091 57.406307 57.394751 57.397448 57.399954 57.398410 57.399468 57.394891 57.386368 57.393667 57.384164 105.853217 105.845262 1.067843587662D+03 PT6124.400S 2017-10-12T16:48:04.000+02:00 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 O O C C C C 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 -0.434915 -0.440137 -0.027564 0.020384 0.259199 -0.002079 -0.255192 0.519730 0.395651 0.347612 0.538031 -0.157157 -0.808775 -0.442167 0.123384 -0.482373 -0.494445 -0.390255 0.466381 -0.499859 -0.243405 -0.834749 -0.332398 -0.461607 -0.273348 -0.250960 0.271241 0.212061 0.252454 0.311345 0.222355 0.245811 0.242959 0.246446 0.258166 0.252071 0.224367 0.348777 0.249262 0.357052 0.233196 0.233452 0.00000 -9.92723 -9.92685 -9.92471 -9.92465 -9.92447 -9.92415 -9.92380 -9.92340 -9.92261 -9.91421 -9.91353 -9.91326 -9.91263 -9.91224 -9.91213 -9.91169 -9.91151 -9.91128 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6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13237 0.85945 0.94613 0.91853 1.30863 1.08897 1.03340 0.50671 0.39556 0.25494 1.13236 0.85945 0.94612 0.91954 1.16125 0.97125 1.30471 0.42775 0.21714 0.50348 1.17430 0.81364 0.74502 0.51183 0.91846 0.91589 0.78038 -0.06774 0.00643 0.21962 1.17433 0.81370 0.74171 0.47729 0.90671 0.89606 0.78898 -0.06090 0.02130 0.21177 1.17433 0.81372 0.74797 0.49372 0.91545 0.91932 0.77262 -0.16124 -0.17835 0.22053 1.17430 0.81364 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0.94291 0.77540 0.05526 0.16723 0.25302 1.17434 0.81375 0.75245 0.46272 0.92369 0.91867 0.76959 -0.16004 -0.32179 0.20142 1.17437 0.81393 0.74959 0.57999 0.94038 0.91953 0.75652 0.19443 0.12870 0.24855 1.17442 0.81406 0.75477 0.54095 0.94880 0.89119 0.75067 0.15162 0.00833 0.21407 1.17433 0.81384 0.74505 0.62402 0.92967 0.92879 0.76389 0.31855 0.26497 0.25927 1.17436 0.81398 0.75076 0.54736 0.92987 0.92826 0.76094 0.04240 0.15228 0.24677 1.17437 0.81397 0.75213 0.56296 0.91459 0.94150 0.75856 0.09364 0.19694 0.25084 1.17441 0.81409 0.75316 0.54182 0.92225 0.92917 0.75312 0.02154 0.10579 0.24557 1.17440 0.81412 0.75363 0.54145 0.94037 0.91312 0.75376 0.14853 -0.03119 0.24316 0.50978 0.21310 0.50910 0.28920 0.51555 0.23759 0.51071 0.17907 0.51902 0.25657 0.51608 0.23967 0.51579 0.24085 0.51608 0.23914 0.51059 0.23279 0.51557 0.23739 0.51938 0.25442 0.48466 0.17174 0.51663 0.23718 0.48082 0.16010 0.51597 0.25505 0.51595 0.25319 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 O O C C C C 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 -0.444695 -0.443052 -0.017826 0.029045 0.281933 0.014904 -0.256843 0.509690 0.399162 0.333136 0.520519 -0.133622 -0.799892 -0.482069 0.153607 -0.475592 -0.501040 -0.387849 0.465199 -0.505990 -0.248874 -0.822376 -0.346972 -0.459506 -0.260918 -0.251345 0.277119 0.201698 0.246856 0.310216 0.224413 0.244249 0.243359 0.244783 0.256627 0.247042 0.226202 0.343602 0.246183 0.359078 0.228981 0.230858 0.00000 8.52674998e-01 5.16541378e-01 5.57137160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1673 1.3129 1.4161 2.9028 -146.4568 -132.9264 -154.9083 -8.0995 -4.9184 -2.5635 -1.6929 11.8374 -10.1445 -8.0995 -4.9184 -2.5635 213.9631 41.1766 13.4238 28.5563 60.2320 32.9953 -19.6357 -6.1173 9.1688 22.7080 -11272.0611 -2584.1960 -218.8415 -574.0579 -184.9102 -173.6199 -24.8809 -120.6268 -42.7961 -2165.6578 -2050.9479 -537.0434 -75.8576 -51.8507 0.4635 0 -1073.2247174 9.136E-9 9.711E-5 -1.2586502,8.8008096,-7.5421594,-6.021784,-3.6567011,-1.9058677 C01 [X(C24H16O2)] 0.852675 0.5165414 0.5571372 @ 0.000052430 0.000238550 -0.000262063 -0.000144466 0.000070240 -0.000029506 0.000018729 0.000068010 -0.000007192 -0.000054408 0.000129188 -0.000056770 0.000059625 -0.000066617 0.000060748 -0.000012837 0.000022854 -0.000007234 0.000147419 -0.000681305 0.000301524 0.000180315 0.000024005 0.000031178 0.000101582 0.000015692 0.000084386 -0.000009125 -0.000087655 0.000023244 -0.000176716 0.000084806 0.000002236 -0.000172575 -0.000035790 0.000060944 -0.000051687 0.000042614 -0.000024512 -0.000146177 -0.000078312 -0.000051502 -0.000025766 -0.000047706 -0.000008338 0.000193564 -0.000010670 0.000005835 -0.000106340 0.000028385 -0.000013880 -0.000132405 0.000050277 -0.000057002 0.000002503 -0.000036239 0.000010581 0.000111794 -0.000000352 0.000009769 0.000077432 0.000087908 -0.000122784 0.000095075 0.000053824 0.000002421 -0.000118340 -0.000032798 -0.000009705 -0.000006912 0.000104951 0.000006903 -0.000014534 -0.000066460 0.000003536 0.000129512 0.000013481 0.000012468 -0.000068755 0.000072843 0.000044229 0.000060447 -0.000014169 -0.000052110 -0.000040784 0.000027788 -0.000016659 0.000003980 0.000030741 0.000009176 0.000020437 -0.000028376 -0.000014992 -0.000056259 0.000019705 -0.000006114 -0.000006302 0.000022710 -0.000030021 0.000060165 0.000008678 -0.000005314 -0.000075101 -0.000082825 0.000045401 0.000043810 0.000025032 -0.000001572 -0.000033062 -0.000037612 0.000003535 -0.000040455 0.000030234 0.000038227 0.000005698 0.000051918 0.000005188 0.000044179 0.000044782 0.000005371 0.000041928 -0.000030308 0.000006919 0.000042381 -0.000032021 0.000003452 320.2555999999998 AuxInfo=1/0/N:26,25,24,23,20,17,18,16,14,21,22,13,19,11,8,9,15,10,5,12,6,3,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3/rA:42OOC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s3;s4;s6;s6;s2s7;s8s9;s5;s10;s10s14;s8;s9;s15;s11s17;s12s18;s11s19;s15;s19;s23;s24s25;s7;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s1;s24;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000187229 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C24H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2555999999998 0 1 AuxInfo=1/0/N:26,25,24,23,20,17,18,16,14,21,22,13,19,11,8,9,15,10,5,12,6,3,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3/rA:42OOC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s3;s4;s6;s6;s2s7;s8s9;s5;s10;s10s14;s8;s9;s15;s11s17;s12s18;s11s19;s15;s19;s23;s24s25;s7;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s1;s24;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-383.inp" -scrdir="/scratch/" chk=000187229-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187229 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 16 16 12 12 12 12 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 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000628 0.000107 0.025777 0.006698 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.077745e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2086.0520448295 292 688 292 88 88 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 42 42 42 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 0 320.2555999999998 AuxInfo=1/0/N:26,25,24,23,20,17,18,16,14,21,22,13,19,11,8,9,15,10,5,12,6,3,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3/rA:42OOC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s3;s4;s6;s6;s2s7;s8s9;s5;s10;s10s14;s8;s9;s15;s11s17;s12s18;s11s19;s15;s19;s23;s24s25;s7;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s1;s24;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.881930 0.000000 4.487056 6.321047 0.000000 2.558176 3.833495 2.496044 0.000000 3.072249 5.065284 1.449145 1.435370 0.000000 5.421257 7.572581 1.441843 3.818912 2.513231 0.000000 1.490846 2.464086 3.927935 1.533046 2.612319 5.125242 0.000000 5.278751 6.561298 1.443307 2.875945 2.499363 2.494435 4.406277 0.000000 3.792026 4.241866 2.861553 1.429780 2.474182 4.303176 2.526559 2.471170 0.000000 5.311551 7.799710 2.498840 4.349455 2.914380 1.434124 5.360422 3.811078 5.190109 0.000000 6.811192 8.821708 2.503638 4.999227 3.837292 1.456174 6.412953 2.873998 5.170870 2.500907 0.000000 2.421523 1.463362 5.046053 2.577048 3.907356 6.358363 1.546676 5.186191 2.876689 6.748307 7.535464 0.000000 4.979393 5.654795 2.460371 2.464679 2.844498 3.775890 3.840453 1.410730 1.416527 4.958049 4.284419 4.273382 0.000000 2.900113 5.428796 2.470858 2.534753 1.447736 2.846389 3.067234 3.797374 3.820613 2.475760 4.302500 4.543285 4.288592 0.000000 6.628638 9.206757 3.825470 5.802768 4.367882 2.501048 6.784949 4.995136 6.606377 1.453650 2.885543 8.184258 6.253700 3.810172 0.000000 4.166751 6.798139 2.835239 3.797626 2.473245 2.457685 4.452740 4.277654 4.945231 1.440265 3.798414 5.919095 5.116143 1.385573 2.536686 0.000000 6.694791 7.976591 2.499848 4.325783 3.823075 2.871912 5.856182 1.450193 3.800895 4.305613 2.462342 6.584725 2.494645 4.969835 5.173713 5.146584 0.000000 4.268282 3.658226 4.335223 2.526260 3.830348 5.775971 2.882082 3.805497 1.476029 6.636838 6.600749 2.471039 2.495094 5.051365 8.064054 6.280333 4.988304 0.000000 7.788574 10.238101 4.317051 6.617744 5.223106 2.875417 7.783481 5.171332 7.177911 2.502958 2.472986 9.106614 6.548719 4.978486 1.450521 3.841458 4.935123 8.649645 0.000000 7.326568 8.959856 2.872432 5.169144 4.321249 2.505547 6.685237 2.461688 4.932713 3.816946 1.449747 7.593852 3.750479 5.162679 4.335135 4.962419 1.377582 6.230831 3.803278 0.000000 3.789603 2.426102 5.209549 2.941713 4.375450 6.629804 2.545739 4.945749 2.480819 7.286934 7.618276 1.504948 3.741693 5.342661 8.739345 6.683250 6.223525 1.360068 9.487340 7.403983 0.000000 7.836574 10.038219 3.781867 6.256012 4.984408 2.471514 7.595789 4.277202 6.542317 2.862855 1.403230 8.795328 5.687517 5.145597 2.487637 4.301835 3.742908 7.985071 1.426635 2.486399 8.967530 0.000000 7.066508 9.787157 5.036231 6.704695 5.293358 3.832664 7.461008 6.309209 7.680985 2.538199 4.317275 8.911406 7.494754 4.394617 1.433200 3.009395 6.588633 9.101497 2.469940 5.766939 9.634857 3.777851 0.000000 9.080667 11.606535 5.752782 8.035513 6.628638 4.311183 9.160050 6.571057 8.613524 3.815281 3.781544 10.504105 7.960579 6.269496 2.494302 5.029939 6.211909 10.084990 1.435773 4.974158 10.917654 2.488170 2.828920 0.000000 8.444964 11.181970 6.277175 8.075085 6.653479 4.969975 8.858385 7.463356 9.001507 3.814390 5.148197 10.304246 8.718246 5.792239 2.469518 4.407076 7.555961 10.438915 2.841476 6.564378 11.011689 4.268109 1.397986 2.441838 0.000000 9.371154 12.032850 6.585598 8.671240 7.237058 5.169300 9.634000 7.581173 9.422515 4.323637 4.935800 11.040188 8.928754 6.611160 2.870491 5.260825 7.397475 10.890065 2.463183 6.232700 11.604706 3.765005 2.454726 1.394363 1.429815 0.000000 2.042660 2.574166 4.367104 2.181747 3.061821 5.489879 1.108060 4.886464 3.080072 5.630654 6.792215 2.165860 4.343334 3.316176 7.019328 4.649252 6.314354 3.310468 8.061210 7.109547 2.937476 7.933957 7.620238 9.411861 9.009063 9.831338 0.000000 2.553383 2.118536 5.178026 2.913769 4.115317 6.443574 2.154622 5.314150 3.201980 6.836505 7.584305 1.120731 4.470100 4.742209 8.239683 6.055139 6.660349 2.935433 9.135904 7.639442 2.137432 8.821716 8.965905 10.515716 10.337531 11.054576 3.052524 0.000000 5.917713 6.215795 3.453895 3.452597 3.941218 4.658059 4.697796 2.168326 2.171590 5.929633 4.915774 4.867168 1.097047 5.384514 7.157839 6.184767 2.714769 2.689034 7.303127 4.086508 4.032878 6.298888 8.451486 8.678945 9.626764 9.732733 5.169226 5.049502 0.000000 2.173255 4.813521 3.460257 2.765092 2.191461 3.938237 2.700670 4.680828 4.178859 3.459502 5.394292 4.177153 4.934049 1.091975 4.683984 2.148534 5.945925 5.186213 5.947656 6.228278 5.199448 6.210234 5.031438 7.175307 6.414953 7.377707 2.823104 4.429823 6.014424 0.000000 4.522010 7.255480 3.928634 4.664975 3.450207 3.452971 5.063536 5.370615 5.907916 2.196253 4.689122 6.543696 6.177776 2.132024 2.773264 1.093834 6.216285 7.177313 4.211471 5.945514 7.449163 4.959686 2.681845 5.179885 4.025068 5.115178 5.161712 6.680167 7.254474 2.444122 0.000000 7.401549 8.364475 3.481414 4.942960 4.689790 3.967657 6.436448 2.193423 4.127875 5.401395 3.461631 6.963705 2.714823 5.936816 6.245852 6.210306 1.096003 5.071925 5.914192 2.154035 6.383837 4.637394 7.667501 7.125432 8.598893 8.364308 6.901159 7.034395 2.472862 6.862085 7.287929 0.000000 5.363772 4.543573 4.913763 3.484031 4.663076 6.325340 3.962864 4.095267 2.206433 7.328435 6.960000 3.480877 2.691454 5.966314 8.716103 7.122880 5.045434 1.096337 9.162285 6.374945 2.138336 8.360447 9.837363 10.586827 11.138405 11.484405 4.295761 3.897934 2.429413 6.188699 8.067499 4.896989 0.000000 8.416096 10.006781 3.968386 6.240332 5.417290 3.489298 7.763210 3.461198 5.911704 4.689112 2.192554 8.626301 4.645323 6.228162 4.956680 5.932948 2.153749 7.140044 4.130657 1.096124 8.360470 2.706787 6.356348 5.068689 6.969995 6.419057 8.183784 8.650960 4.797560 7.302113 6.866891 2.495604 7.175637 0.000000 4.634934 2.598979 6.280622 4.032065 5.465755 7.707612 3.498673 5.929888 3.494093 8.377585 8.661295 2.233177 4.649614 6.401808 9.830242 7.754041 7.142568 2.161949 10.570529 8.373330 1.094371 10.022968 10.717341 12.002292 12.096961 12.695849 3.749065 2.769685 4.760062 6.191331 8.492094 7.195578 2.517258 9.293711 0.000000 8.860703 10.975445 4.664291 7.159796 5.956174 3.466391 8.554086 4.910550 7.298376 3.960020 2.163612 9.692545 6.301377 6.215316 3.476341 5.398894 4.080118 8.701150 2.179298 2.707826 9.761304 1.097180 4.647315 2.703739 4.892591 4.093781 8.904297 9.702619 6.767316 7.288036 6.042710 4.790308 8.972144 2.464152 10.791991 0.000000 6.481289 9.249710 5.195245 6.486360 5.146476 4.209016 7.033094 6.572406 7.609460 2.785681 4.984578 8.500533 7.626462 4.015410 2.194183 2.690389 7.068475 8.967130 3.468736 6.415580 9.354994 4.673940 1.093823 3.922397 2.148644 3.437196 7.140343 8.573612 8.646157 4.443087 2.000766 8.163335 9.786681 7.120191 10.417133 5.618562 0.000000 0.992699 3.413877 4.344028 2.674754 3.057710 5.229754 2.032716 5.123516 3.838724 5.156559 6.568872 2.724607 4.903712 2.962622 6.442303 4.123079 6.481684 4.422700 7.550574 7.076517 4.048259 7.575943 6.916339 8.831383 8.270877 9.149456 2.869735 2.443508 5.837758 2.458008 4.527973 7.191351 5.501623 8.143699 4.923332 8.578246 6.388337 0.000000 9.961612 12.405844 6.346127 8.736256 7.368125 4.930498 9.949729 6.974199 9.176248 4.684380 4.102785 11.244289 8.383608 7.160038 3.479905 5.986291 6.393302 10.635325 2.183921 5.062272 11.554161 2.702421 3.925243 1.096370 3.442116 2.166771 10.225368 11.242607 8.996440 8.114021 6.221268 7.197016 11.049121 4.916888 12.626621 2.453109 5.018763 9.687832 0.000000 2.402099 0.993899 6.422088 4.022820 5.066557 7.561079 2.526672 6.864052 4.717819 7.610909 8.886770 1.990913 6.121697 5.171389 8.966696 6.489326 8.304202 4.391258 10.090458 9.176690 3.268212 10.024656 9.417347 11.414719 10.798271 11.734901 2.631527 2.399025 6.801788 4.410813 6.817455 8.798029 5.358129 10.248776 3.567423 11.008873 8.795560 2.979479 12.269880 0.000000 8.933415 11.714609 7.194029 8.822099 7.427976 5.947295 9.473506 8.438655 9.837106 4.698766 6.219904 10.932927 9.650529 6.425409 3.458662 5.056419 8.605048 11.247936 3.936916 7.645264 11.734245 5.363548 2.163189 3.430484 1.095447 2.189776 9.580422 10.966888 10.592255 6.909717 4.467247 9.658954 11.996118 8.065127 12.809076 5.969834 2.467716 8.785044 4.344009 11.256274 0.000000 10.432557 13.114079 7.662756 9.766324 8.332249 6.237992 10.722619 8.620046 10.506875 5.418882 5.907597 12.130750 9.982080 7.691180 3.965665 6.331600 8.357481 11.975881 3.458306 7.138274 12.699210 4.651913 3.441991 2.166088 2.191774 1.095249 10.910283 12.134669 10.759759 8.432605 6.123122 9.287535 12.555792 7.213631 13.790382 4.794600 4.331571 10.203177 2.504815 12.799821 2.517606 0.000000 C24H16O2 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 0 320.2555999999998 AuxInfo=1/0/N:26,25,24,23,20,17,18,16,14,21,22,13,19,11,8,9,15,10,5,12,6,3,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3/rA:42OOC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s3;s4;s6;s6;s2s7;s8s9;s5;s10;s10s14;s8;s9;s15;s11s17;s12s18;s11s19;s15;s19;s23;s24s25;s7;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s1;s24;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4906691 0.1180148 0.0957091 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= 17766 NPrTT= 92400 LenC2= 14935 LenP2D= 47592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.06D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 280 280 280 280 280 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1072.92607151160 -1073.03303086632 -0.106959354722 -1073.17759711558 -0.144566249267 -1073.19573481335 -0.018137697763 -1073.21626448811 -0.020529674767 -1073.22395198549 -0.007687497377 -1073.22420025623 -0.000248270735 -1073.22425808958 -0.000057833355 -1073.22425990449 -0.000001814906 -1073.22425211178 0.000007792710 -1073.22424587197 0.000006239803 -1073.22425058009 -0.000004708116 -1073.22426943103 -0.000018850937 -1073.22427749850 -0.000008067473 -1073.22428528025 -0.000007781747 -1073.22428495149 0.000000328756 -1073.22463210281 -0.000347151316 -1073.22467444854 -0.000042345732 -1073.22467443635 0.000000012190 -1073.22467445762 -0.000000021274 -1073.22467445972 -0.000000002098 -1073.22467446051 -0.000000000792 -1073.22467446058 -0.000000000067 -1073.22467446065 -0.000000000068 -1073.22467446 24 1.067843829614e+03 -6.668997106581e+03 2.441876557678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278410 IEndB= 278410 NGot= 402653184 MDV= 402476971 LenX= 402476971 LenY= 402391266 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652468 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= 730000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 2.75D+03 3.56D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 6.88D+02 6.31D+00. 126 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 4.85D+00 1.50D-01. 126 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.93D-03 2.43D-03. 102 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 3.19D-07 5.90D-05. 21 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 5.87D-11 6.73D-07. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.59D-14 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 629 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 557.832 -31.172 298.294 5.945 3.511 110.537 1271.160 -63.477 699.479 22.741 14.858 182.288 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9669.900S 2017-10-12T17:29:30.000+02:00 -18.77962 -18.75805 -9.96777 -9.96186 -9.92784 -9.92723 -9.92685 -9.92471 -9.92465 -9.92447 -9.92414 -9.92380 -9.92340 -9.92261 -9.91421 -9.91353 -9.91326 -9.91263 -9.91224 -9.91213 -9.91170 -9.91151 -9.91127 -9.91125 -9.91028 -9.90513 -0.95134 -0.92353 -0.82107 -0.79814 -0.77565 -0.76047 -0.74539 -0.71487 -0.70966 -0.68677 -0.68216 -0.67541 -0.65535 -0.63883 -0.59159 -0.58607 -0.57487 -0.56617 -0.55489 -0.54278 -0.52134 -0.48974 -0.48649 -0.47701 -0.47207 -0.46479 -0.44942 -0.44745 -0.42551 -0.42455 -0.42109 -0.41546 -0.39829 -0.39235 -0.38722 -0.38261 -0.37974 -0.37201 -0.36821 -0.36234 -0.35626 -0.35285 -0.34640 -0.34335 -0.34089 -0.32168 -0.31677 -0.31369 -0.31083 -0.29787 -0.29700 -0.28571 -0.28074 -0.27816 -0.26422 -0.24509 -0.24128 -0.23380 -0.22613 -0.21592 -0.20003 -0.17850 -0.10090 -0.07685 -0.05711 -0.04612 -0.03009 -0.01337 0.01234 0.03150 0.05068 0.06837 0.07190 0.08019 0.09006 0.09638 0.10395 0.10903 0.10925 0.11056 0.11721 0.12377 0.12965 0.13434 0.14021 0.14424 0.15107 0.16038 0.16545 0.17392 0.17882 0.18237 0.18971 0.19282 0.19855 0.20700 0.20889 0.21674 0.21901 0.22462 0.22558 0.23492 0.23827 0.24855 0.25043 0.26099 0.26382 0.26982 0.27338 0.27907 0.28017 0.28443 0.28977 0.29049 0.29616 0.30857 0.31329 0.31342 0.32096 0.32498 0.33175 0.33398 0.33693 0.34193 0.34595 0.34762 0.34875 0.35090 0.35468 0.35721 0.36232 0.36347 0.36967 0.36984 0.38003 0.38537 0.38813 0.39253 0.39357 0.39429 0.39772 0.40555 0.41042 0.41231 0.41633 0.42332 0.42685 0.43194 0.43747 0.44533 0.45885 0.46735 0.47040 0.47671 0.48764 0.48987 0.50606 0.51019 0.51676 0.52072 0.52893 0.53503 0.53786 0.54313 0.55680 0.55921 0.56896 0.59756 0.59885 0.60162 0.61067 0.61516 0.61922 0.62764 0.63666 0.64241 0.65036 0.66316 0.67412 0.67552 0.68376 0.69735 0.70926 0.71904 0.74803 0.77224 0.77916 0.80420 0.81531 0.82111 0.82668 0.84996 0.86578 0.88024 0.88566 0.90834 0.91139 0.93555 0.94594 0.94864 0.95545 0.96283 0.96877 0.97230 0.98516 0.99056 0.99506 0.99998 1.01819 1.02217 1.03220 1.07667 1.09202 1.09646 1.10903 1.12042 1.13573 1.14257 1.14899 1.17212 1.19406 1.19754 1.21421 1.21766 1.22918 1.26507 1.27073 1.27746 1.29121 1.32371 1.36381 1.36846 1.38509 1.40239 1.41563 1.44477 1.44872 1.52306 1.65302 1.76294 22.24468 22.43331 22.47069 22.51329 22.52384 22.54342 22.56838 22.57329 22.61056 22.62673 22.63213 22.65678 22.66214 22.69092 22.72006 22.73377 22.75823 22.76340 22.76682 22.78102 22.78814 22.80289 22.80987 22.84009 41.46430 41.54215 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 O O C C C C 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 -0.444706 -0.443050 -0.018129 0.029293 0.282069 0.014766 -0.257008 0.509834 0.398926 0.333363 0.520658 -0.133477 -0.799863 -0.481973 0.153586 -0.475546 -0.501000 -0.387841 0.465193 -0.506056 -0.248943 -0.822477 -0.347043 -0.459523 -0.260899 -0.251371 0.277156 0.201658 0.246854 0.310196 0.224391 0.244245 0.243359 0.244772 0.256643 0.247045 0.226212 0.343585 0.246194 0.359067 0.228971 0.230867 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C C C C C C C C C C C C C C C -0.101121 -0.083983 -0.018129 0.029293 0.282069 0.014766 0.020148 0.509834 0.398926 0.333363 0.520658 0.068181 -0.553009 -0.171776 0.153586 -0.251154 -0.256754 -0.144482 0.465193 -0.261283 0.007700 -0.575432 -0.120830 -0.213330 -0.031928 -0.020504 0.00000 8.85854486e-01 4.81214672e-01 5.36682947e-01 5.57832302e+02 -3.11719616e+01 2.98293804e+02 5.94467214e+00 3.51070551e+00 1.10536915e+02 -9.0100 -5.4695 -0.0006 -0.0003 0.0006 5.8631 35.6250 53.1117 72.7767 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.5973 53.1078 72.7671 91.4856 125.0735 132.6234 179.3540 204.3068 230.9729 233.7817 266.6156 276.0164 288.3317 315.0417 335.2355 338.4958 368.9808 377.9797 409.2796 413.6012 456.8217 477.2934 479.7030 494.7932 501.0943 512.1186 521.2226 532.1403 542.6875 550.2322 557.8787 562.9333 581.2745 630.2855 634.6878 654.1051 688.7494 697.8183 727.7255 757.7583 761.8586 782.2509 789.5460 798.5114 824.6052 837.0935 845.9780 859.1222 868.3746 877.1434 885.5421 921.6441 938.7334 941.2909 950.8888 963.2309 975.7847 988.1754 992.4951 1008.5098 1012.9460 1026.0730 1037.0818 1045.0923 1060.2015 1103.3732 1123.7815 1149.0701 1166.4901 1169.7736 1178.6088 1183.1765 1197.1779 1213.3391 1218.8924 1234.9054 1238.7054 1261.0330 1286.3133 1293.0648 1312.0055 1322.9297 1330.3093 1350.5700 1357.5677 1364.6225 1391.1529 1404.7726 1407.8109 1419.9100 1424.0675 1430.2655 1442.8371 1467.1169 1477.0423 1486.0748 1523.2092 1559.4679 1575.1691 1597.2856 1610.8719 1624.7809 1632.2308 1656.0890 2852.6361 3004.1668 3119.6331 3120.7640 3122.4130 3123.9837 3126.6348 3134.4686 3146.0484 3146.8600 3154.9972 3167.3811 3168.4768 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