Gaussian 09 GINC-KIMIK2021 CBGUSER 000019725 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.16049999999996 0 1 AuxInfo=1/0/N:14,15,13,10,12,8,7,6,11,9,5,3,2,4,1/E:(1,2)/CRV:5.3,10.3/rA:39CCCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s2;s1;s5s6;s3;s4;s1;s5;s8s9;s9;s11;s11;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7912.inp" -scrdir="/scratch/" chk=000019725.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000019725 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 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 1 1 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 1.0078250 1.0078250 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 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 (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 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 3 4 6 10 3 4 5 16 8 17 9 18 7 11 19 7 20 21 22 23 12 24 25 12 13 26 27 28 14 15 29 30 31 32 33 34 35 36 37 38 39 1.5705 1.5818 1.5323 1.5184 1.5737 1.5833 1.5397 1.0931 1.5375 1.096 1.502 1.0946 1.5366 1.526 1.0986 1.5288 1.0967 1.097 1.0959 1.0984 1.5061 1.0956 1.0952 1.3444 1.4911 1.0964 1.091 1.0965 1.5274 1.5274 1.0981 1.0851 1.0946 1.0948 1.0946 1.0954 1.0964 1.0937 1.0954 1.0958 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 3 3 3 4 4 5 1 1 1 2 2 8 1 1 1 2 2 9 2 2 2 7 7 11 1 1 1 7 7 20 5 5 5 6 6 22 3 3 3 12 12 24 4 4 12 1 1 1 26 26 27 5 5 5 14 14 15 8 8 9 9 9 9 31 31 32 11 11 11 34 34 35 11 11 11 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 6 10 6 10 10 4 5 16 5 16 16 2 8 17 8 17 17 2 9 18 9 18 18 7 11 19 11 19 19 7 20 21 20 21 21 6 22 23 22 23 23 12 24 25 24 25 25 12 13 13 26 27 28 27 28 28 14 15 29 15 29 29 9 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 84.1098 112.6286 115.8447 115.997 117.1545 109.3155 83.9575 112.4146 110.6521 116.017 115.4693 114.4464 84.4852 114.0845 115.5946 114.1421 115.3927 110.9565 83.8002 112.9736 116.0374 112.9497 115.9157 112.3419 109.7529 110.0718 108.383 110.8023 108.6544 109.1244 110.1739 111.3066 109.9875 108.3866 109.9834 106.9367 111.9594 111.2271 109.7896 109.5074 107.8547 106.289 109.3634 109.8006 110.6291 109.2767 110.1694 107.5732 116.0103 119.112 124.8777 110.3892 115.8398 110.3123 106.4198 107.2523 106.1931 110.6139 110.617 109.9228 110.5524 107.2444 107.7899 120.7552 118.2589 120.9859 110.2912 111.8794 110.2767 107.9168 108.4602 107.9057 111.8006 110.5456 112.2811 107.3844 108.8741 105.6576 111.3642 110.6579 111.9668 107.6776 108.3429 106.6158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D132 D133 D134 D135 D136 D137 D138 D139 4 4 4 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 6 6 6 4 4 4 5 5 5 16 16 16 3 3 3 5 5 5 16 16 16 3 3 3 4 4 4 16 16 16 1 1 1 2 2 2 17 17 17 1 1 2 2 18 18 2 2 2 11 11 11 19 19 19 2 2 2 7 7 7 19 19 19 1 1 1 20 20 20 21 21 21 3 3 24 24 25 25 4 4 13 13 4 4 4 12 12 12 5 5 5 15 15 15 29 29 29 5 5 5 14 14 14 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 8 17 2 8 17 2 8 17 2 9 18 2 9 18 2 9 18 7 20 21 7 20 21 7 20 21 26 27 28 26 27 28 26 27 28 1 8 17 1 8 17 1 8 17 1 9 18 1 9 18 1 9 18 7 11 19 7 11 19 7 11 19 12 24 25 12 24 25 12 24 25 12 13 12 13 12 13 6 22 23 6 22 23 6 22 23 14 15 29 14 15 29 14 15 29 5 22 23 5 22 23 5 22 23 9 30 9 30 9 30 8 30 8 30 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -35.7107 78.3013 -151.2698 80.0363 -165.9517 -35.5228 -153.087 -39.075 91.3539 35.5113 -76.8194 151.3735 -76.8242 170.845 39.0379 151.5908 39.26 -92.5471 -67.1413 172.5942 54.2618 27.4234 -92.8412 148.8265 162.5756 42.3111 -76.0213 -71.5085 49.4933 170.1345 -168.4178 -47.416 73.2252 57.0118 178.0136 -61.3452 35.6835 -78.2705 151.4429 -80.0049 166.0411 35.7546 150.6589 36.7049 -93.5816 -35.4403 76.9151 -151.4244 76.5844 -171.0602 -39.3997 -145.4648 -33.1094 98.5511 67.0896 -170.7049 -51.4306 -27.1896 95.0159 -145.7099 -165.5667 -43.3612 75.913 -47.4844 -167.3814 74.0365 47.391 -72.506 168.9119 179.835 59.938 -58.6441 46.3814 -133.6702 -46.6065 133.3418 179.9876 -0.064 -36.6374 -159.5165 83.1258 -158.4071 78.7138 -38.6439 81.715 -41.1642 -158.5218 56.9897 179.8271 -61.254 178.5721 -58.5904 60.3285 -61.8314 61.006 179.9249 36.6354 160.4842 -84.2553 158.6449 -77.5064 37.7541 -84.77 39.0787 154.3392 0.0484 -179.908 120.2666 -59.6898 -121.7498 58.2938 0.0126 179.9678 -179.9324 0.0228 -59.7826 -179.9103 59.986 120.1608 0.0332 -120.0706 46.3229 165.8982 -76.3886 -76.5521 43.0231 160.7364 166.1878 -74.237 43.4762 -55.8597 -175.5925 65.6176 67.0136 -52.7193 -171.5092 -176.0629 64.2043 -54.5857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9158 LenP2D= 30740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.06D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00364 0.00431 0.00518 0.00533 0.00762 0.00860 0.00870 0.01241 0.01609 0.01869 0.02044 0.02546 0.02813 0.03090 0.03150 0.03442 0.03496 0.03576 0.03667 0.03794 0.04017 0.04359 0.04672 0.04863 0.04924 0.05084 0.05231 0.05276 0.05351 0.05482 0.05497 0.05562 0.05622 0.05647 0.05688 0.05710 0.07140 0.07268 0.07314 0.07440 0.07881 0.08308 0.08352 0.08648 0.09083 0.09251 0.09589 0.10228 0.10631 0.11551 0.14497 0.15449 0.15900 0.15983 0.15999 0.16000 0.16000 0.16000 0.16002 0.16009 0.16016 0.16026 0.16089 0.16231 0.16567 0.18107 0.18996 0.19455 0.21095 0.21579 0.23188 0.23619 0.24989 0.26864 0.27902 0.27998 0.28259 0.29150 0.29868 0.30134 0.30927 0.31266 0.31648 0.32092 0.33294 0.33718 0.33875 0.33888 0.33973 0.34041 0.34079 0.34088 0.34108 0.34124 0.34147 0.34184 0.34199 0.34219 0.34226 0.34235 0.34274 0.34286 0.34304 0.34456 0.34633 0.34724 0.35154 0.35438 0.36725 0.52411 RFO step: Lambda=-1.78780904D-08. 1 2 3 0.00158657 0.00000208 0.00000000 0.00000159 0.00000006 0.00000006 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 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 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 D132 D133 D134 D135 D136 D137 D138 D139 2.99555 3.01653 2.93902 2.89404 2.97436 3.00040 2.93105 2.08447 2.92310 2.09199 2.88504 2.08677 2.93978 2.95218 2.10600 2.92695 2.09504 2.09768 2.08917 2.09555 2.88072 2.09897 2.10003 2.57574 2.85760 2.09357 2.08456 2.09277 2.92799 2.92853 2.10268 2.07542 2.09486 2.08710 2.09514 2.09331 2.09033 2.08658 2.09372 2.09036 2.08608 1.48135 1.89418 2.08661 1.92474 2.09943 1.93213 1.49279 1.96151 2.00926 1.99580 1.99870 1.96212 1.50879 1.96284 2.03003 1.92810 2.04328 1.95121 1.49415 1.93792 2.05721 1.89153 2.07219 1.96150 1.88871 1.97314 1.87426 1.95760 1.89904 1.86814 1.96739 1.91322 1.88651 1.90655 1.92909 1.85783 1.95861 1.93875 1.88591 1.92568 1.89649 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0.00236 0.00224 0.00237 0.00066 0.00058 0.00061 0.00062 0.00055 0.00058 0.00066 0.00058 0.00061 -0.00001 -0.00005 -0.00001 -0.00005 -0.00003 -0.00007 0.00001 0.00005 -0.00005 -0.00001 -0.00028 -0.00029 -0.00029 -0.00022 -0.00023 -0.00023 0.00230 0.00227 0.00230 0.00227 0.00224 0.00227 0.00224 0.00221 0.00224 0.00028 0.00030 0.00030 0.00010 0.00011 0.00011 0.00017 0.00018 0.00018 2.99558 3.01655 2.93904 2.89403 2.97432 3.00040 2.93115 2.08447 2.92308 2.09198 2.88504 2.08676 2.93966 2.95221 2.10598 2.92691 2.09504 2.09768 2.08917 2.09553 2.88070 2.09896 2.10003 2.57572 2.85760 2.09356 2.08454 2.09276 2.92796 2.92845 2.10267 2.07541 2.09486 2.08709 2.09513 2.09331 2.09032 2.08656 2.09371 2.09036 2.08607 1.48131 1.89426 2.08662 1.92468 2.09945 1.93213 1.49278 1.96146 2.00933 1.99581 1.99867 1.96213 1.50877 1.96287 2.03000 1.92819 2.04324 1.95119 1.49413 1.93792 2.05722 1.89159 2.07223 1.96143 1.88862 1.97297 1.87427 1.95788 1.89900 1.86813 1.96731 1.91320 1.88656 1.90660 1.92907 1.85783 1.95844 1.93879 1.88601 1.92568 1.89653 1.85447 1.92464 1.91553 1.92733 1.92457 1.92248 1.84799 2.04248 2.07247 2.16820 1.92752 1.95856 1.93241 1.88723 1.87371 1.88151 1.95552 1.95351 1.87458 1.90212 1.88969 1.88597 2.08751 2.07672 2.11885 1.94005 1.95194 1.93837 1.88616 1.85731 1.88630 1.92682 1.93240 1.96479 1.87845 1.88183 1.87641 1.92940 1.93003 1.95972 1.87901 1.88327 1.87958 -0.54033 1.39190 -2.60941 1.37407 -2.97689 -0.69502 -2.67121 -0.73899 1.54289 0.53572 -1.34951 2.63559 -1.34718 3.05077 0.75269 2.65468 0.76944 -1.52864 -1.13574 3.01981 1.00159 0.45842 -1.66921 2.59575 2.82501 0.69738 -1.32084 -1.20465 0.90241 3.00559 -2.98930 -0.88223 1.22094 1.01581 3.12287 -1.05714 0.54298 -1.42354 2.59964 -1.45587 2.86080 0.60080 2.55056 0.58405 -1.67595 -0.53940 1.39305 -2.62521 1.42540 -2.92534 -0.66042 -2.55741 -0.62496 1.63996 1.16400 -2.93971 -0.88322 -0.50081 1.67867 -2.54803 -2.81862 -0.63915 1.41735 -0.84777 -2.97133 1.28098 0.80593 -1.31763 2.93468 3.11428 0.99072 -1.04015 0.81486 -2.33483 -0.79726 2.33624 -3.12213 0.01137 -0.61270 -2.77751 1.47790 -2.80111 1.31727 -0.71051 1.41855 -0.74625 -2.77403 1.13311 -3.00727 -0.93994 -3.00869 -0.86589 1.20145 -0.92697 1.21583 -3.00002 0.63906 2.81115 -1.44539 2.77042 -1.34068 0.68597 -1.47422 0.69787 2.72451 0.03419 -3.12266 2.15238 -1.00447 -2.09743 1.02891 -0.02845 3.12878 3.12173 -0.00423 -1.01012 -3.12004 1.05423 2.12275 0.01283 -2.09609 1.09055 -3.11425 -1.01335 -1.08111 0.99728 3.09818 -3.12854 -1.05015 1.05075 -1.01096 -3.09019 1.09315 1.16188 -0.91735 -3.01720 -3.07152 1.13244 -0.96741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.012294 0.001587 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.363877e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 3 4 6 10 3 4 5 16 8 17 9 18 7 11 19 7 20 21 22 23 12 24 25 12 13 26 27 28 14 15 29 30 31 32 33 34 35 36 37 38 39 1.5852 1.5963 1.5553 1.5315 1.574 1.5877 1.551 1.1031 1.5468 1.107 1.5267 1.1043 1.5557 1.5622 1.1144 1.5489 1.1086 1.11 1.1055 1.1089 1.5244 1.1107 1.1113 1.363 1.5122 1.1079 1.1031 1.1074 1.5494 1.5497 1.1127 1.0983 1.1086 1.1044 1.1087 1.1077 1.1062 1.1042 1.1079 1.1062 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 3 3 3 4 4 5 1 1 1 2 2 8 1 1 1 2 2 9 2 2 2 7 7 11 1 1 1 7 7 20 5 5 5 6 6 22 3 3 3 12 12 24 4 4 12 1 1 1 26 26 27 5 5 5 14 14 15 8 8 9 9 9 9 31 31 32 11 11 11 34 34 35 11 11 11 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 6 10 6 10 10 4 5 16 5 16 16 2 8 17 8 17 17 2 9 18 9 18 18 7 11 19 11 19 19 7 20 21 20 21 21 6 22 23 22 23 23 12 24 25 24 25 25 12 13 13 26 27 28 27 28 28 14 15 29 15 29 29 9 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 84.8752 108.5287 119.5537 110.2795 120.2887 110.7027 85.5308 112.3861 115.1223 114.3507 114.5169 112.4214 86.4471 112.4625 116.312 110.472 117.0714 111.7963 85.6086 111.0347 117.8695 108.3764 118.7275 112.3857 108.2152 113.0524 107.3871 112.1623 108.8067 107.0365 112.7229 109.6194 108.0891 109.2372 110.5285 106.4457 112.2201 111.0824 108.0548 110.3336 108.6609 106.2533 110.2744 109.7515 110.4266 110.2692 110.15 105.8833 117.0244 118.7444 124.2294 110.4379 112.2164 110.7202 108.1306 107.3553 107.8028 112.0539 111.918 107.4055 108.9882 108.2664 108.0567 119.6064 118.9876 121.4001 111.1564 111.8381 111.0615 108.0692 106.4162 108.076 110.4062 110.7157 112.5722 107.6258 107.8176 107.5121 110.5447 110.584 112.2828 107.6604 107.9042 107.6917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D131 D132 D133 D134 D135 D136 D137 D138 4 4 4 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 6 6 6 4 4 4 5 5 5 16 16 16 3 3 3 5 5 5 16 16 16 3 3 3 4 4 4 16 16 16 1 1 1 2 2 2 17 17 17 1 1 2 2 18 18 2 2 2 11 11 11 19 19 19 2 2 2 7 7 7 19 19 19 1 1 1 20 20 20 21 21 21 3 3 24 24 25 25 4 4 13 13 4 4 4 12 12 12 5 5 5 15 15 15 29 29 29 5 5 5 14 14 14 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 8 17 2 8 17 2 8 17 2 9 18 2 9 18 2 9 18 7 20 21 7 20 21 7 20 21 26 27 28 26 27 28 26 27 28 1 8 17 1 8 17 1 8 17 1 9 18 1 9 18 1 9 18 7 11 19 7 11 19 7 11 19 12 24 25 12 24 25 12 24 25 12 13 12 13 12 13 6 22 23 6 22 23 6 22 23 14 15 29 14 15 29 14 15 29 5 22 23 5 22 23 5 22 23 9 30 9 30 9 30 8 30 8 30 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -30.954 79.7489 -149.5073 78.7377 -170.5594 -39.8156 -153.0451 -42.3422 88.4016 30.6907 -77.322 151.0021 -77.1878 174.7994 43.1236 152.0982 44.0855 -87.5904 -65.0603 173.0355 57.4016 26.2809 -95.6233 148.7428 161.8789 39.9747 -75.6593 -69.0117 51.7134 172.2172 -171.2669 -50.5417 69.962 58.2035 178.9287 -60.5675 31.1056 -81.5655 148.9469 -83.4195 163.9093 34.4217 146.1339 33.4627 -96.0249 -30.9003 79.8211 -150.4086 81.6774 -167.6012 -37.8309 -146.5201 -35.7988 93.9716 66.664 -168.4716 -50.6379 -28.7245 96.1398 -146.0264 -161.5268 -36.6625 81.1713 -48.5726 -170.2434 73.3956 46.1754 -75.4954 168.1436 178.4338 56.763 -59.598 46.6869 -133.7801 -45.6804 133.8525 -178.8826 0.6503 -35.0621 -159.1021 84.7196 -160.4532 75.5068 -40.6715 81.3231 -42.7169 -158.8952 64.7919 -172.4279 -53.9855 -172.5141 -49.7339 68.7085 -53.2467 69.5335 -172.0241 36.5776 161.0334 -82.8501 158.6975 -76.8467 39.2698 -84.5042 39.9516 156.0681 1.9597 -178.9123 123.3231 -57.5489 -120.1718 58.9562 -1.6306 179.263 178.8647 -0.2417 -57.8593 -178.7487 60.4195 121.6375 0.7481 -120.0837 62.3521 -178.5635 -58.1923 -62.0727 57.0116 177.3829 -179.3802 -60.2958 60.0754 -57.9398 -177.0717 62.6161 66.5651 -52.5669 -172.8791 -175.9946 64.8735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:14,15,13,10,12,8,7,6,11,9,5,3,2,4,1/E:(1,2)/CRV:5.3,10.3/rA:39CCCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s2;s1;s5s6;s3;s4;s1;s5;s8s9;s9;s11;s11;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.113738 0.000000 1.570501 1.573672 0.000000 1.581790 1.583277 2.111553 0.000000 2.781514 1.539717 2.587467 2.648796 0.000000 1.532292 2.778967 2.581898 2.640979 2.540734 0.000000 2.510198 2.516131 3.104897 2.834975 1.536563 1.528844 0.000000 2.607920 2.611445 1.537527 2.773820 3.956361 3.948744 4.581078 0.000000 2.571554 2.572453 2.719427 1.502049 3.962222 3.953963 4.328299 2.479218 0.000000 1.518386 3.531230 2.617450 2.645723 4.294031 2.488486 3.820897 3.006366 3.004986 0.000000 4.087759 2.512365 3.921756 3.470069 1.525956 3.851020 2.520912 5.091823 4.652696 5.588141 0.000000 2.914044 2.916088 2.483512 2.415502 4.428298 4.419840 4.971422 1.506086 1.344396 3.137437 5.301833 0.000000 3.812018 3.810932 4.194822 2.580483 5.056168 5.049143 5.309959 3.891325 1.491111 4.026746 5.440234 2.514642 0.000000 4.931586 2.932858 4.320626 4.142688 2.510494 5.019251 3.875767 5.173046 4.967279 6.415681 1.527382 5.392558 5.739214 0.000000 5.132010 3.871652 5.092205 4.780833 2.510563 4.468802 2.962440 6.407165 6.082043 6.600691 1.527408 6.743281 6.845907 2.510754 0.000000 3.089853 1.093053 2.210101 2.278146 2.226764 3.869273 3.489363 2.722421 2.750394 4.381630 2.701800 2.908988 3.867929 2.517726 4.163206 0.000000 2.270446 2.270887 1.096016 3.117858 2.764038 2.763564 3.272169 2.184185 3.812880 3.198458 4.190795 3.445955 5.290708 4.560283 5.138493 2.837946 0.000000 2.284805 2.284700 3.117589 1.094622 2.875763 2.869535 2.767691 3.865668 2.168952 3.240705 3.347515 3.349632 2.659493 4.235694 4.534782 2.939678 4.035173 0.000000 3.298234 2.155146 2.737426 3.496060 1.098629 2.952741 2.155906 4.105745 4.696928 4.739482 2.152675 4.897884 5.925455 2.755747 2.749002 2.653461 2.478217 3.898413 0.000000 2.184461 3.695233 3.536840 3.177312 3.446139 1.096694 2.144257 4.759398 4.413715 2.617525 4.566960 5.029455 5.285656 5.859838 5.050396 4.783436 3.794112 3.128699 3.956656 0.000000 2.168054 3.343031 2.779596 3.515025 2.994669 1.097001 2.164970 4.139979 4.715523 2.864972 4.415206 4.922977 5.937527 5.483555 4.870400 4.372641 2.533123 3.907891 3.006460 1.762695 0.000000 3.436396 3.455134 3.933767 3.926783 2.186668 2.158111 1.095936 5.460342 5.414680 4.633469 2.938566 5.995262 6.402192 4.311248 2.811334 4.358051 3.840616 3.830079 2.397128 2.589588 2.372360 0.000000 2.931227 2.951037 3.786200 2.846358 2.170303 2.138566 1.098359 5.130510 4.316282 4.120506 2.608511 5.214896 5.015276 4.070434 3.030760 3.848099 4.176814 2.356003 3.043126 2.312240 3.019724 1.755767 0.000000 3.535946 2.957858 2.169212 3.521399 4.247224 4.744847 5.157112 1.095570 3.184011 4.086089 5.234554 2.134951 4.507639 5.005207 6.554326 2.697144 2.519147 4.586809 4.227451 5.653727 4.853606 5.972844 5.764926 0.000000 2.978826 3.548382 2.179427 3.540777 4.760126 4.260588 5.170786 1.095174 3.201955 2.879075 6.022590 2.145959 4.526600 6.191903 7.256125 3.788210 2.523356 4.607632 4.814404 4.970245 4.270758 5.978114 5.774947 1.767541 0.000000 2.160482 4.148632 2.968979 3.570381 4.734702 2.706223 4.188270 3.392447 3.990928 1.096432 6.153451 3.887578 5.090248 6.990567 7.033978 5.019579 3.189072 4.203975 4.964305 2.832616 2.653557 4.809656 4.671859 4.397718 2.985238 0.000000 2.222579 3.869955 2.886792 2.906967 4.925110 3.485263 4.697387 2.683427 2.687164 1.091011 6.151299 2.547645 3.621647 6.787578 7.311639 4.513099 3.588025 3.616272 5.374228 3.678121 3.852934 5.585181 4.956249 3.762910 2.416209 1.751784 0.000000 2.159532 4.166541 3.548813 3.011994 4.775331 2.740513 4.026651 4.004719 3.421135 1.096458 5.939245 3.862336 4.104653 6.922011 6.863176 5.064759 4.163802 3.254899 5.359761 2.422451 3.288861 4.804503 4.077413 5.090831 3.928620 1.765637 1.749210 0.000000 4.147905 2.760295 4.266816 3.231579 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4.136929 4.056144 2.851776 5.282381 4.335663 4.666722 4.548773 6.428603 2.221105 4.797578 5.331278 1.104169 3.508552 2.074482 4.475422 4.340300 3.073010 6.191495 5.749798 4.909555 4.550903 4.376725 5.743888 7.036888 6.610583 7.016208 2.544190 5.499911 4.882674 5.932569 6.150776 1.787394 1.782643 0.000000 5.548683 4.301412 5.286599 5.338057 2.817701 4.697165 3.262478 6.624381 6.643142 7.010525 2.198698 7.159573 7.557507 2.824984 1.107948 4.601280 5.126048 5.256203 2.663034 5.359700 4.884849 2.831277 3.589195 6.693624 7.440585 7.304858 7.732024 7.348799 3.098260 8.167084 7.206050 8.493054 7.927802 2.632637 3.168696 3.848788 0.000000 6.233611 4.784780 6.109797 5.583363 3.539761 5.570672 4.030479 7.300046 6.762294 7.705924 2.197864 7.491593 7.357490 2.709537 1.106170 4.873788 6.235110 5.239711 3.838367 6.101728 6.051900 3.884896 3.876170 7.383827 8.244310 8.214904 8.336059 7.912299 2.544711 8.427631 6.765961 8.291009 7.729807 3.052825 2.466223 3.738868 1.787395 0.000000 5.155015 4.275513 5.387538 4.794929 2.879559 4.201089 2.678554 6.763204 6.193325 6.516822 2.217555 7.008304 6.866446 3.503272 1.103904 4.761033 5.501528 4.369173 3.326973 4.556826 4.702737 2.360893 2.455756 7.084176 7.574943 6.956441 7.297635 6.596531 2.507444 8.040156 6.459818 7.900490 7.032344 3.830795 3.743676 4.389592 1.788340 1.784486 0.000000 0.9234441 0.4423320 0.3837068 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= 197 197 197 197 197 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9134 LenP2D= 30566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.17D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 197 197 197 197 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.710577128677 -584.833311079979 -0.122733951302 -585.106948216166 -0.273637136187 -585.108432502648 -0.001484286483 -585.113271066822 -0.004838564174 -585.113855339531 -0.000584272708 -585.113877545287 -0.000022205757 -585.113867803694 0.000009741594 -585.113868965809 -0.000001162116 -585.113868894367 0.000000071443 -585.113869087552 -0.000000193186 -585.113869092019 -0.000000004466 -585.113869093583 -0.000000001564 -585.113869093601 -0.000000000018 -585.113869093588 0.000000000013 -585.113869094 15 5.827104102732e+02 -3.538910587986e+03 1.280187450452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04312400e-01 -5.22709854e-02 5.02014082e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 1 1 0.038784183 -0.003162267 -0.005360606 0.023062914 0.007150973 -0.016633138 -0.016347109 -0.012980293 -0.005240281 -0.028864528 -0.011093691 0.014926237 0.012713310 0.004780477 0.011766541 -0.005914369 0.009478336 0.000850611 -0.001634437 -0.006733525 0.000331436 -0.008710082 0.000457691 0.010945856 -0.007459250 -0.002636739 -0.001524713 0.004432671 -0.009371570 0.004480613 -0.008603517 0.002856134 -0.005156861 0.009607263 0.006486984 -0.009949110 0.002963545 0.001543210 -0.001013862 -0.006880013 0.009983313 0.001399824 -0.006093811 0.001194289 0.004621083 -0.005277514 0.007293515 0.002469638 -0.002654338 -0.004682668 -0.006481249 -0.001643818 0.001298036 0.007973040 -0.002824095 -0.000092384 -0.008315587 0.004848644 -0.003977264 0.004682778 0.002933414 -0.003944785 -0.006685323 -0.006360228 -0.002667290 -0.000363960 -0.001852641 0.004364737 0.005158631 -0.001697271 0.003579452 -0.008743158 0.005444734 -0.005880181 -0.004636669 -0.000367006 -0.007409679 -0.003795982 0.002702364 0.007952554 -0.002444402 0.000594745 -0.003986502 0.007351089 0.004875185 -0.000170305 0.007479845 0.007778943 0.005564538 -0.001410490 -0.005379570 0.004558898 0.005712032 0.005134000 0.003420589 -0.001426847 0.000528043 -0.003303722 0.008500825 0.000157967 -0.001668295 -0.007018454 -0.006664661 0.003343963 0.001014334 0.005782633 0.002974612 -0.001582680 -0.002143552 -0.003047444 -0.006660090 -0.005305716 0.004565942 0.001483823 0.000332967 -0.006039639 0.003295228 0.038784183 0.007793664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -585.128827886975 -585.128861794846 -0.000033907871 -585.128858168555 0.000003626291 -585.128858613989 -0.000000445435 -585.128858640891 -0.000000026901 -585.128859000430 -0.000000359540 -585.128859030898 -0.000000030468 -585.128859030996 -0.000000000098 -585.128859031023 -0.000000000028 -585.128859031018 0.000000000006 -585.128859031 10 5.818425080506e+02 -3.511147282286e+03 1.266839505952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.899873 -9.893737 -9.893734 -9.890328 -9.889314 -9.888069 -9.887451 -9.886762 -9.882551 -9.881985 -9.881218 -9.878783 -9.874325 -9.873778 -9.868411 -0.799410 -0.730373 -0.704915 -0.673502 -0.658602 -0.650674 -0.605194 -0.599539 -0.597676 -0.542478 -0.522060 -0.514870 -0.489098 -0.477094 -0.433767 -0.411515 -0.400916 -0.390949 -0.381546 -0.378073 -0.375674 -0.366434 -0.357334 -0.352422 -0.347652 -0.335698 -0.331799 -0.328729 -0.321407 -0.319365 -0.308878 -0.304903 -0.294265 -0.287771 -0.278540 -0.275348 -0.268564 -0.260368 -0.234773 -0.230298 -0.228117 -0.183892 -0.004856 0.080212 0.080552 0.091204 0.098756 0.104867 0.109727 0.117528 0.119662 0.126281 0.129126 0.134721 0.140612 0.141241 0.143483 0.148690 0.155089 0.159175 0.164404 0.167478 0.171796 0.177014 0.180283 0.182836 0.185830 0.191847 0.193588 0.198265 0.202820 0.210728 0.216222 0.218164 0.227948 0.234954 0.242823 0.245695 0.246829 0.258220 0.269780 0.274728 0.279841 0.288662 0.294117 0.302680 0.310463 0.313330 0.319470 0.327883 0.344763 0.350899 0.352841 0.367834 0.371091 0.375699 0.378356 0.383239 0.408361 0.411757 0.421317 0.427364 0.432392 0.439642 0.445544 0.458610 0.466714 0.475964 0.478680 0.490770 0.502184 0.524857 0.532945 0.541142 0.550990 0.564706 0.573708 0.586551 0.601754 0.628617 0.635736 0.647321 0.689070 0.701493 0.732173 0.747829 0.771385 0.794519 0.822724 0.867170 0.901552 0.904684 0.932371 0.939314 0.957940 0.990312 1.000824 1.014899 1.021894 1.024950 1.065316 1.069899 1.086486 1.090775 1.098789 1.105345 1.118175 1.124590 1.131095 1.146049 1.152462 1.157622 1.162119 1.167254 1.199569 1.224181 1.235883 1.268375 1.273387 1.291833 1.320120 1.328344 1.362857 1.407808 1.454143 1.503452 1.532254 1.599010 22.424151 22.530036 22.569426 22.607650 22.622369 22.635540 22.651021 22.663195 22.673673 22.689160 22.709213 22.728778 22.733879 22.746853 22.767223 15.959179 15.959504 15.955975 15.956388 15.958339 15.957418 15.957224 15.956868 15.956073 15.957139 15.957043 15.955679 15.956832 15.956880 15.955828 1.272846 1.343335 1.404649 1.397479 1.376498 1.456606 1.336552 1.411305 1.440430 1.368963 1.371739 1.373231 1.295959 1.198950 0.982666 1.140973 1.062949 0.991657 1.003640 1.177854 1.003505 1.047881 1.087963 1.017731 1.069982 1.056583 1.059138 1.055727 1.103418 1.233678 1.203748 1.242321 1.234540 1.228076 1.245014 1.255461 1.253033 1.224479 1.451778 1.439733 1.402334 1.240478 1.414643 1.089901 1.037114 1.047823 1.119718 1.095912 1.089474 1.073755 1.086617 1.175594 1.138121 1.181757 1.204988 1.116832 1.132683 1.127183 1.025714 1.064531 1.116080 1.136971 1.259797 1.102359 1.071778 1.156662 1.186222 1.227767 1.214558 1.181076 1.044881 1.272655 1.367679 1.173725 1.261039 1.384936 1.348952 1.357883 1.334206 1.511446 1.397806 1.428399 1.523369 1.378630 1.467633 1.499617 1.577139 1.566837 1.581627 1.583172 1.584279 1.626855 1.324594 1.718352 1.549215 1.763694 1.977988 2.005630 2.315624 1.793174 2.310732 1.879520 1.974714 2.246189 2.405972 1.997083 1.759728 2.038566 1.901713 2.054646 2.336130 2.332315 2.043959 2.338964 2.245986 2.262072 2.150287 2.040018 1.894836 1.886798 2.338730 2.027843 1.841669 2.311188 1.969616 1.889909 2.088154 2.236820 2.472484 2.930854 3.078729 2.993811 3.056258 3.029643 2.738868 3.006778 2.989310 2.868993 3.106869 2.869784 2.775193 2.634693 2.720152 2.726710 2.693633 2.790429 2.914428 2.926977 2.714224 2.727402 2.712876 2.765729 2.718351 2.664815 2.689035 2.746707 2.687043 2.692355 2.679997 2.791150 2.756366 2.734643 2.918608 3.067725 3.083495 3.092484 3.129691 3.044994 57.415094 57.412969 57.414999 57.413837 57.410682 57.396557 57.399147 57.394841 57.391007 57.388567 57.393737 57.391904 57.404332 57.371896 57.384220 5.818425080506D+02 PT2788.300S 2017-04-27T07:59:56.000+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 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H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.17442 0.81395 0.72382 0.49200 0.86804 0.84043 0.84035 -0.03026 -0.11026 -0.02969 1.17437 0.81395 0.72222 0.61016 0.85534 0.90356 0.83731 -0.02318 0.24542 0.08234 1.17438 0.81400 0.71992 0.61745 0.86159 0.86252 0.87307 0.05952 0.12656 0.13710 1.17435 0.81389 0.71717 0.69227 0.86323 0.85071 0.89503 0.09444 0.04807 0.28062 1.17436 0.81402 0.72140 0.58947 0.86236 0.85487 0.88845 0.02796 -0.00860 0.07910 1.17430 0.81411 0.71950 0.66476 0.85745 0.88162 0.91493 0.10077 0.16964 0.23693 1.17428 0.81415 0.72149 0.65187 0.88367 0.88118 0.89452 0.13688 0.13709 0.19828 1.17428 0.81417 0.72236 0.66952 0.88651 0.88976 0.89346 0.13266 0.13814 0.16277 1.17445 0.81396 0.75422 0.37756 0.84237 0.80883 0.90430 -0.05149 0.02693 -0.14878 1.17422 0.81425 0.72270 0.73158 0.89741 0.91094 0.91109 0.18945 0.22834 0.24713 1.17437 0.81410 0.72439 0.55827 0.85871 0.85662 0.88278 0.03394 0.04775 0.11982 1.17439 0.81410 0.74074 0.57593 0.87099 0.83448 0.89236 0.21001 0.24012 0.09279 1.17421 0.81428 0.72408 0.73989 0.91889 0.90823 0.89877 0.24246 0.21987 0.21363 1.17426 0.81429 0.72440 0.69899 0.91640 0.89084 0.89333 0.23902 0.19113 0.19041 1.17426 0.81429 0.72391 0.70679 0.87684 0.90987 0.91430 0.16486 0.20434 0.24759 0.52087 0.24168 0.51958 0.24841 0.51977 0.25101 0.51506 0.30126 0.51504 0.27565 0.51431 0.28603 0.51672 0.26935 0.51627 0.28121 0.51080 0.28107 0.51121 0.28052 0.51018 0.27997 0.51066 0.24769 0.51043 0.27827 0.51636 0.27569 0.51598 0.26962 0.50807 0.26902 0.51057 0.26403 0.50795 0.26892 0.51019 0.28375 0.51125 0.27868 0.51381 0.26406 0.51036 0.28446 0.51117 0.28058 0.51464 0.25264 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 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 H H 0.417200 -0.221486 -0.246116 -0.429780 -0.003385 -0.534005 -0.493413 -0.483623 0.497661 -0.827112 -0.070744 -0.445895 -0.854329 -0.733093 -0.737047 0.237449 0.232014 0.229226 0.183672 0.209308 0.199663 0.213921 0.202517 0.208132 0.208266 0.209846 0.241655 0.211297 0.207950 0.214395 0.222908 0.225401 0.223136 0.206057 0.210071 0.222127 0.205178 0.208256 0.232721 0.00000 -9.84719058e-02 -6.21551996e-02 5.77702738e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2503 -0.1580 0.1468 0.3304 -94.9293 -94.5284 -91.9831 1.0023 -0.1678 1.0546 -1.1157 -0.7148 1.8305 1.0023 -0.1678 1.0546 17.0406 -2.1561 -3.8600 5.1356 6.5380 -4.2229 6.9470 -1.5857 -0.6505 -1.4736 -2902.5404 -1190.4903 -664.0633 63.6982 -25.8503 50.4988 12.7383 -15.9323 -1.4186 -663.3650 -583.6188 -303.9003 11.4893 -11.3382 16.8873 0 -585.128859 3.387E-9 9.178E-6 -0.829504,-0.5314378,1.3609418,0.7451537,-0.1247875,0.7840412 C01 [X(C15H24)] -0.0984719 -0.0621552 0.0577703 @ -0.000001428 -0.000011086 -0.000004898 0.000013810 -0.000004263 0.000009190 -0.000003274 0.000025661 0.000009716 -0.000006709 -0.000003453 -0.000011591 -0.000021397 -0.000026190 -0.000000460 -0.000011100 -0.000003527 -0.000001239 0.000007811 0.000026126 0.000002687 -0.000006395 -0.000002318 -0.000013562 0.000006077 -0.000003003 -0.000006796 -0.000003476 -0.000007111 -0.000007752 -0.000014231 0.000010191 0.000005714 -0.000006891 -0.000001053 -0.000006537 0.000012967 -0.000001253 -0.000007137 0.000005439 -0.000007135 0.000003843 0.000023369 0.000010017 0.000004540 0.000004931 -0.000010434 -0.000000695 -0.000006619 0.000000714 0.000002863 0.000012357 0.000003066 -0.000004364 -0.000000883 0.000008738 0.000011604 0.000004171 -0.000000518 -0.000002221 -0.000004663 0.000000480 0.000002500 0.000002916 -0.000003044 0.000010416 0.000002553 0.000001141 0.000002181 -0.000005525 -0.000006221 -0.000003480 -0.000008759 -0.000002768 -0.000010208 -0.000002915 0.000002161 -0.000004438 -0.000003885 -0.000009647 -0.000010040 0.000001281 0.000001532 -0.000011717 0.000002369 0.000008118 0.000005640 -0.000003060 -0.000007037 -0.000012844 0.000012970 -0.000000032 -0.000009240 0.000004554 -0.000007444 -0.000012292 0.000005869 0.000000350 -0.000013424 -0.000013159 -0.000005964 0.000013926 0.000012632 0.000006990 0.000011498 -0.000017362 0.000004303 0.000011039 -0.000003744 0.000004806 0.000020314 0.000004431 0.000003209 0.000017277 0.000004970 0.000005897 0.000009988 180.16049999999996 AuxInfo=1/0/N:14,15,13,10,12,8,7,6,11,9,5,3,2,4,1/E:(1,2)/CRV:5.3,10.3/rA:39CCCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s2;s1;s5s6;s3;s4;s1;s5;s8s9;s9;s11;s11;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000019725 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:14,15,13,10,12,8,7,6,11,9,5,3,2,4,1/E:(1,2)/CRV:5.3,10.3/rA:39CCCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s2;s1;s5s6;s3;s4;s1;s5;s8s9;s9;s11;s11;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8604.inp" -scrdir="/scratch/" chk=000019725-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 000019725 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 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 1 1 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 1.0078250 1.0078250 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 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 (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| 0.000556 0.000105 0.010041 0.003723 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.588678e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1077.3364176502 198 456 198 57 57 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 39 39 39 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 0 180.16049999999996 AuxInfo=1/0/N:14,15,13,10,12,8,7,6,11,9,5,3,2,4,1/E:(1,2)/CRV:5.3,10.3/rA:39CCCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s2;s1;s5s6;s3;s4;s1;s5;s8s9;s9;s11;s11;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.163542 0.000000 1.585174 1.573966 0.000000 1.596280 1.587745 2.146820 0.000000 2.882719 1.551046 2.596658 2.637707 0.000000 1.555262 2.768639 2.549216 2.586100 2.577112 0.000000 2.584347 2.516806 3.090374 2.788161 1.555664 1.548875 0.000000 2.603689 2.563809 1.546836 2.810301 3.933356 3.938014 4.566909 0.000000 2.574567 2.525891 2.747072 1.526700 3.928286 3.936941 4.302576 2.496937 0.000000 1.531462 3.606199 2.693132 2.712827 4.407656 2.539341 3.904661 3.097916 3.095016 0.000000 4.251133 2.596908 3.989219 3.541386 1.562228 3.939024 2.587319 5.114129 4.679911 5.764256 0.000000 2.933424 2.862261 2.520063 2.465697 4.399029 4.433913 4.967935 1.524413 1.363021 3.264610 5.315339 0.000000 3.834368 3.792544 4.243913 2.614950 5.036698 5.053743 5.301215 3.928729 1.512180 4.117478 5.474564 2.542306 0.000000 5.187292 3.150120 4.488378 4.388529 2.580507 5.148373 3.962092 5.311154 5.179890 6.698055 1.549426 5.557079 5.978470 0.000000 5.263197 3.965295 5.174353 4.793924 2.578678 4.519012 2.984061 6.462231 6.080802 6.731068 1.549711 6.766342 6.827846 2.522870 0.000000 3.147036 1.103053 2.273385 2.278412 2.219816 3.871521 3.481894 2.712191 2.670628 4.471479 2.725611 2.830926 3.790616 2.734369 4.239749 0.000000 2.300870 2.299752 1.107034 3.157395 2.795887 2.741669 3.268691 2.211307 3.852100 3.271355 4.262342 3.495820 5.350886 4.685918 5.247611 2.942499 0.000000 2.327129 2.329330 3.166408 1.104271 2.894774 2.834249 2.739396 3.911107 2.198712 3.303897 3.453525 3.403402 2.691805 4.517888 4.538512 2.952375 4.087652 0.000000 3.390964 2.163521 2.730141 3.495736 1.114449 2.994293 2.186298 4.069040 4.668939 4.849851 2.168578 4.863970 5.915850 2.733107 2.866741 2.673949 2.488467 3.929278 0.000000 2.192224 3.701931 3.518027 3.129419 3.498693 1.108650 2.181664 4.763884 4.412863 2.635424 4.678721 5.064127 5.304107 6.017650 5.093692 4.792054 3.778705 3.088136 4.014476 0.000000 2.173275 3.334615 2.727853 3.474885 3.041510 1.110045 2.199330 4.117916 4.702801 2.894292 4.503018 4.934403 5.949692 5.578861 4.954105 4.393850 2.476822 3.890020 3.054446 1.777109 0.000000 3.516454 3.466854 3.925562 3.890680 2.208984 2.193460 1.105542 5.457408 5.400083 4.723002 2.979168 6.004128 6.401892 4.327601 2.815330 4.366803 3.837231 3.804776 2.434357 2.637936 2.428198 0.000000 3.009785 2.946297 3.782788 2.788431 2.172347 2.174359 1.108915 5.119484 4.281351 4.212351 2.661655 5.206926 4.989712 4.171331 2.990558 3.807167 4.186981 2.301132 3.066127 2.375905 3.072241 1.771487 0.000000 3.556307 2.934145 2.188074 3.595224 4.217776 4.733774 5.140415 1.110729 3.242911 4.186916 5.244214 2.175020 4.589039 5.119213 6.618278 2.726183 2.532887 4.670913 4.165540 5.661562 4.819119 5.957576 5.757010 0.000000 2.968491 3.527135 2.197165 3.580819 4.776636 4.278567 5.192407 1.111287 3.224146 2.952527 6.080179 2.173921 4.564256 6.345664 7.347559 3.803822 2.561275 4.656763 4.819531 4.995874 4.275853 6.015386 5.800243 1.773219 0.000000 2.181209 4.225968 3.040516 3.636392 4.857028 2.773874 4.282039 3.492828 4.085460 1.107870 6.329380 4.022738 5.192096 7.245629 7.179153 5.125665 3.257556 4.268296 5.083537 2.864904 2.696359 4.911126 4.776548 4.493908 3.078714 0.000000 2.199936 3.901542 2.941857 2.955715 4.996678 3.517399 4.752450 2.760701 2.757102 1.103099 6.285097 2.661741 3.692418 7.047088 7.413027 4.557666 3.649373 3.662343 5.444723 3.697165 3.873820 5.653286 5.016364 3.853275 2.474587 1.790194 0.000000 2.184473 4.242585 3.622504 3.072209 4.887199 2.797256 4.111085 4.102397 3.522681 1.107445 6.118901 4.001930 4.210313 7.212480 6.969554 5.142862 4.233744 3.307827 5.470914 2.446507 3.328579 4.891959 4.174439 5.202262 4.016212 1.784873 1.786130 0.000000 4.285122 2.764830 4.283923 3.249679 2.172230 4.132722 2.872629 5.273586 4.293238 5.712864 1.112689 5.155873 4.813574 2.172451 2.169938 2.846131 4.798062 2.888012 3.072277 4.705484 4.912792 3.462782 2.529426 5.518228 6.269176 6.435432 6.167665 5.925752 0.000000 3.977944 3.898172 3.540842 3.491297 5.447263 5.503833 6.061988 2.269962 2.150319 4.070163 6.270720 1.098264 2.803355 6.366169 7.759586 3.689077 4.431810 4.334087 5.881635 6.085670 5.975110 7.101411 6.263604 2.625833 2.632227 4.780699 3.251272 4.757100 6.062493 0.000000 4.367626 3.876788 4.699754 2.896887 4.942740 5.387006 5.317508 4.564910 2.173847 4.921797 5.057706 3.276889 1.108554 5.497993 6.379724 3.723261 5.783137 2.698025 5.893983 5.663050 6.350584 6.386105 4.870402 5.085479 5.357007 6.002633 4.648986 4.974904 4.255725 3.584537 0.000000 4.641409 4.578719 4.867127 3.556331 5.939246 5.984151 6.311418 4.209204 2.179224 4.743639 6.378544 2.691688 1.104448 6.704194 7.792070 4.417869 5.954484 3.774625 6.738953 6.264479 6.804226 7.416590 6.065452 4.753630 4.737755 5.761714 4.092326 4.907362 5.752017 2.493425 1.791142 0.000000 3.918105 4.356188 4.700709 2.913746 5.446968 5.012585 5.396447 4.548113 2.172765 3.933651 5.948080 3.267632 1.108700 6.672511 7.164543 4.580193 5.787069 2.736466 6.382090 5.027240 5.958586 6.466391 4.965049 5.363746 5.031114 5.029781 3.588806 3.740724 5.232603 3.571627 1.775613 1.791338 0.000000 5.525165 3.571969 4.639918 5.003647 2.853238 5.376769 4.245057 5.506936 5.834853 7.032383 2.196515 6.023619 6.800823 1.107730 2.784468 3.232469 4.577539 5.272433 2.549015 6.324399 5.592430 4.419123 4.685526 5.192262 6.463406 7.430427 7.421989 7.641563 3.099479 6.840459 6.429710 7.497818 7.503702 0.000000 6.153507 4.137729 5.548283 5.217859 3.542510 6.070926 4.777279 6.317218 5.949407 7.656352 2.199279 6.420838 6.549093 1.106157 2.746742 3.660398 5.787719 5.184977 3.762880 6.858979 6.561685 5.068814 4.806874 6.106047 7.377001 8.257425 7.995230 8.095217 2.518957 7.168508 5.910459 7.256333 7.238174 1.786814 0.000000 4.989938 2.832775 4.136929 4.056144 2.851775 5.282381 4.335662 4.666722 4.548773 6.428603 2.221105 4.797578 5.331278 1.104169 3.508552 2.074482 4.475423 4.340300 3.073009 6.191495 5.749798 4.909555 4.550903 4.376725 5.743889 7.036888 6.610583 7.016208 2.544190 5.499911 4.882674 5.932570 6.150776 1.787393 1.782643 0.000000 5.548683 4.301412 5.286599 5.338057 2.817701 4.697165 3.262477 6.624381 6.643141 7.010524 2.198698 7.159573 7.557506 2.824984 1.107948 4.601280 5.126048 5.256203 2.663033 5.359700 4.884848 2.831277 3.589194 6.693625 7.440585 7.304858 7.732024 7.348799 3.098260 8.167083 7.206050 8.493054 7.927801 2.632637 3.168696 3.848788 0.000000 6.233610 4.784780 6.109797 5.583362 3.539760 5.570672 4.030478 7.300046 6.762293 7.705923 2.197863 7.491592 7.357489 2.709537 1.106169 4.873788 6.235110 5.239711 3.838366 6.101728 6.051899 3.884896 3.876169 7.383828 8.244310 8.214904 8.336059 7.912298 2.544711 8.427630 6.765961 8.291009 7.729807 3.052825 2.466224 3.738868 1.787394 0.000000 5.155014 4.275512 5.387537 4.794928 2.879558 4.201089 2.678553 6.763203 6.193324 6.516822 2.217554 7.008303 6.866446 3.503272 1.103903 4.761032 5.501528 4.369173 3.326972 4.556826 4.702736 2.360893 2.455756 7.084176 7.574943 6.956441 7.297635 6.596531 2.507444 8.040155 6.459818 7.900489 7.032343 3.830795 3.743675 4.389591 1.788340 1.784486 0.000000 C15H24 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 0 180.16049999999996 AuxInfo=1/0/N:14,15,13,10,12,8,7,6,11,9,5,3,2,4,1/E:(1,2)/CRV:5.3,10.3/rA:39CCCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s2;s1;s5s6;s3;s4;s1;s5;s8s9;s9;s11;s11;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9234441 0.4423320 0.3837068 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= 9591 NPrTT= 47358 LenC2= 9134 LenP2D= 30566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.17D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 197 197 197 197 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.753547391588 -584.867368987431 -0.113821595842 -585.123684131329 -0.256315143898 -585.124194057834 -0.000509926505 -585.128665471907 -0.004471414073 -585.129149502010 -0.000484030103 -585.129173515259 -0.000024013249 -585.128858781854 0.000314733405 -585.128859831292 -0.000001049438 -585.128859792924 0.000000038369 -585.128859932833 -0.000000139910 -585.128859934125 -0.000000001292 -585.128859935362 -0.000000001237 -585.128859935391 -0.000000000029 -585.128859935382 0.000000000009 -585.128859935 15 5.818424842257e+02 -3.511147259576e+03 1.266839497764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025987. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 1.76D+02 6.48D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 2.83D+01 1.61D+00. 117 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 4.08D-02 1.54D-02. 117 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 6.69D-06 2.41D-04. 47 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 3.42D-10 1.88D-06. 3 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 2.62D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 518 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.011 -2.544 145.465 4.771 -0.747 142.105 242.193 -6.530 233.138 16.640 0.148 271.097 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2958.800S 2017-04-27T08:12:36.000+02:00 -9.89986 -9.89374 -9.89372 -9.89032 -9.88934 -9.88806 -9.88745 -9.88676 -9.88255 -9.88199 -9.88124 -9.87878 -9.87433 -9.87379 -9.86840 -0.79941 -0.73038 -0.70492 -0.67350 -0.65860 -0.65068 -0.60520 -0.59954 -0.59767 -0.54248 -0.52206 -0.51487 -0.48910 -0.47709 -0.43376 -0.41152 -0.40093 -0.39095 -0.38155 -0.37807 -0.37567 -0.36643 -0.35733 -0.35242 -0.34765 -0.33570 -0.33180 -0.32873 -0.32141 -0.31936 -0.30888 -0.30490 -0.29427 -0.28777 -0.27854 -0.27535 -0.26856 -0.26037 -0.23477 -0.23030 -0.22811 -0.18389 -0.00485 0.08021 0.08055 0.09120 0.09876 0.10487 0.10972 0.11753 0.11966 0.12628 0.12912 0.13472 0.14061 0.14124 0.14348 0.14868 0.15509 0.15917 0.16440 0.16748 0.17179 0.17701 0.18028 0.18283 0.18583 0.19185 0.19359 0.19826 0.20282 0.21072 0.21622 0.21816 0.22795 0.23495 0.24282 0.24569 0.24683 0.25822 0.26978 0.27473 0.27984 0.28866 0.29411 0.30268 0.31046 0.31332 0.31947 0.32788 0.34476 0.35090 0.35284 0.36783 0.37109 0.37570 0.37836 0.38323 0.40835 0.41176 0.42132 0.42736 0.43241 0.43964 0.44555 0.45862 0.46672 0.47597 0.47868 0.49077 0.50217 0.52485 0.53295 0.54114 0.55100 0.56470 0.57369 0.58653 0.60174 0.62862 0.63574 0.64733 0.68907 0.70151 0.73217 0.74787 0.77140 0.79453 0.82267 0.86718 0.90156 0.90468 0.93237 0.93931 0.95794 0.99030 1.00083 1.01490 1.02188 1.02495 1.06532 1.06990 1.08649 1.09078 1.09880 1.10535 1.11817 1.12461 1.13109 1.14604 1.15246 1.15762 1.16212 1.16726 1.19956 1.22417 1.23588 1.26838 1.27338 1.29182 1.32013 1.32834 1.36286 1.40781 1.45412 1.50345 1.53225 1.59900 22.42415 22.53003 22.56943 22.60765 22.62236 22.63554 22.65102 22.66320 22.67368 22.68916 22.70921 22.72877 22.73387 22.74686 22.76723 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 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 H H 0.417106 -0.221799 -0.245748 -0.429238 -0.003649 -0.534076 -0.493502 -0.483753 0.497579 -0.827195 -0.070815 -0.445863 -0.854352 -0.733046 -0.736939 0.237432 0.231935 0.229148 0.183790 0.209333 0.199693 0.213975 0.202539 0.208142 0.208288 0.209848 0.241661 0.211302 0.207961 0.214400 0.222917 0.225408 0.223143 0.206061 0.210055 0.222140 0.205167 0.208241 0.232710 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 C C C C C C C C C C C C C C C 0.417106 0.015633 -0.013813 -0.200090 0.180141 -0.125050 -0.076987 -0.067323 0.497579 -0.164385 0.137146 -0.231463 -0.182884 -0.094790 -0.090821 0.00000 -9.41438084e-02 6.75626209e-02 -5.93199119e-02 1.67011216e+02 -2.54403834e+00 1.45465350e+02 4.77140607e+00 -7.46779903e-01 1.42105265e+02 -13.7377 -8.7037 -0.0005 -0.0002 0.0007 13.5479 58.4802 73.3751 121.0451 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.1403 73.3335 121.0375 142.7887 188.4993 194.1126 196.1241 205.2346 218.9855 239.4690 256.9980 285.1824 301.1919 307.7720 324.7796 379.6401 391.4250 413.3907 432.8415 438.7238 481.4719 535.8121 556.3561 589.3495 634.2479 664.9534 785.1235 805.5812 820.9568 838.5083 856.5693 885.9645 892.2021 904.5759 915.0855 922.7513 927.9797 948.7726 961.9847 967.3027 982.1956 1013.1369 1028.4830 1035.0646 1043.7268 1055.1273 1069.3010 1096.1002 1112.5250 1120.5052 1136.0324 1152.0291 1166.8011 1175.4370 1178.8351 1197.6229 1211.8983 1213.1032 1222.7701 1239.7038 1259.1347 1270.2707 1277.9783 1294.4419 1310.3975 1318.3575 1328.5663 1329.9730 1334.2320 1341.5257 1359.5349 1375.4223 1383.5739 1390.8084 1391.5875 1457.3651 1458.5949 1462.3709 1467.0281 1468.3469 1469.8525 1472.6302 1479.5821 1482.7940 1485.5049 1492.0584 1679.1135 2919.4451 2944.8605 2948.9881 2953.8441 2956.0289 2964.4092 2967.8459 2971.3710 2971.9548 2983.7838 2995.2019 3012.2250 3023.2219 3024.1719 3037.1425 3042.5265 3045.5129 3055.3273 3062.9594 3072.7998 3075.4020 3078.9760 3080.2182 3111.1768 2.5963 2.8964 2.7050 2.9001 1.2089 1.2343 1.2264 1.6712 1.4863 1.3860 2.4570 2.8393 2.3610 2.0086 2.4075 2.2093 2.3757 2.6051 3.3841 2.5507 3.9705 3.4404 3.3186 2.7237 2.8517 3.6360 1.4753 1.7422 2.8005 2.0914 2.7101 2.3454 2.4013 2.0439 1.1739 2.3204 2.1095 1.4701 2.4212 1.5904 1.7017 1.8517 2.1446 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