Gaussian 09 GINC-KIMIK2098 CBGUSER 000009119 EM64L-G09RevD.01 16-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 288.2567999999998 0 1 AuxInfo=1/0/N:24,23,22,21,19,20,16,18,17,15,14,13,12,11,9,10,6,8,7,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s1;s4s5;s2;s3;s8;s6s10;s6;s9s12;s4;s5;s9;s7;s8;s14s16;s10;s15;s17s21;s18;s20s23;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18992.inp" -scrdir="/scratch/" chk=000009119.chk nprocshared=8 mem=21GB #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 000009119 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 2 3 6 5 8 4 9 7 14 7 15 11 12 17 10 18 13 16 11 20 25 13 26 27 19 28 21 29 19 30 22 31 23 32 33 24 34 22 35 36 24 37 38 1.4214 1.4222 1.4199 1.4536 1.4677 1.4134 1.4274 1.4274 1.4206 1.4253 1.4217 1.3899 1.3969 1.4232 1.417 1.4224 1.3923 1.3958 1.3882 1.4075 1.0907 1.3855 1.0884 1.0879 1.3925 1.0865 1.3947 1.0861 1.3819 1.0878 1.391 1.0867 1.3999 1.0861 1.0858 1.3878 1.089 1.375 1.0855 1.0852 1.3814 1.0861 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 4 3 3 7 2 2 7 1 1 11 4 4 5 2 2 10 3 3 13 8 8 11 6 6 10 6 6 13 9 9 12 4 4 19 5 5 21 9 9 19 7 7 22 8 8 23 14 14 16 10 10 24 15 15 22 17 17 21 18 18 24 20 20 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 6 6 5 8 8 4 9 9 7 14 14 7 15 15 11 12 12 5 17 17 10 18 18 13 16 16 11 20 20 10 25 25 13 26 26 12 27 27 19 28 28 21 29 29 19 30 30 22 31 31 23 32 32 16 33 33 24 34 34 22 35 35 21 36 36 24 37 37 23 38 38 121.5811 120.3732 118.045 116.508 116.8131 126.6789 120.6557 119.6971 119.6449 119.1455 117.1549 123.6487 120.9506 123.0024 115.9618 120.6252 121.0583 118.3147 119.8386 121.7689 118.3574 120.0104 125.5954 114.3101 120.3429 120.843 118.8142 119.8948 121.793 118.2736 121.0 119.425 119.4177 120.6375 120.9558 118.3907 120.1672 121.1289 118.7029 122.6805 121.5828 115.7334 123.9461 120.9791 114.9852 120.0131 121.1407 118.8451 123.0063 121.5068 115.4646 123.5419 121.0292 115.3426 119.6175 120.1061 120.2723 121.1712 120.6009 118.2058 119.2471 120.2084 120.5402 118.9274 120.3808 120.6361 119.8346 119.9208 120.238 118.957 120.4388 120.5578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 2 2 6 6 2 2 3 3 1 1 8 8 1 1 5 5 1 1 9 9 1 1 4 4 3 3 14 14 3 3 7 7 2 2 15 15 2 2 7 7 1 1 12 12 1 1 11 11 4 4 5 5 2 2 18 18 2 2 10 10 3 3 16 16 3 3 13 13 8 8 20 20 8 8 11 11 6 6 26 26 4 4 28 28 5 5 29 29 9 9 30 30 7 7 31 31 8 8 32 32 10 10 34 34 15 15 35 35 18 18 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 2 2 2 2 3 3 3 3 6 6 6 6 5 5 5 5 8 8 8 8 4 4 4 4 9 9 9 9 7 7 7 7 14 14 14 14 7 7 7 7 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 10 10 10 10 18 18 18 18 13 13 13 13 16 16 16 16 11 11 11 11 20 20 20 20 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 24 5 8 5 8 4 9 4 9 11 12 11 12 7 15 7 15 10 18 10 18 7 14 7 14 13 16 13 16 5 17 5 17 19 28 19 28 4 17 4 17 21 29 21 29 10 25 10 25 13 26 13 26 22 31 22 31 11 20 11 20 23 32 23 32 12 27 12 27 19 30 19 30 6 25 6 25 24 34 24 34 9 27 9 27 16 33 16 33 22 35 22 35 14 33 14 33 21 36 21 36 24 37 24 37 23 38 23 38 17 36 17 36 20 38 20 38 -10.3185 169.5809 170.0052 -10.0955 1.1204 -178.3244 -179.1959 1.3592 0.9231 -179.5672 -178.7645 0.7452 13.3434 -163.1644 -166.5446 16.9477 12.7504 -163.717 -167.3619 16.1707 5.5339 -176.9658 -175.0209 2.4794 -2.3264 177.6622 178.223 -1.7883 -2.4498 175.36 -179.7779 -1.968 -1.4755 179.2119 175.9018 -3.4108 -7.1932 174.9227 169.5496 -8.3346 -175.9254 7.6928 7.4056 -168.9763 6.254 -178.3317 -173.2689 2.1454 -1.9555 179.5264 177.5653 -0.9528 -173.5823 4.6224 4.2589 -177.5364 -6.1759 176.1212 170.6725 -7.0304 -177.1033 6.4332 6.2531 -170.2104 1.1494 -179.2238 -178.8396 0.7873 -0.0738 -179.6826 179.9151 0.3063 -3.4859 -178.9006 174.2972 -1.1175 3.4443 -178.2931 -174.2945 3.9681 0.9868 -178.6491 179.5422 -0.0936 -0.3413 -179.6106 179.0086 -0.2607 -1.6714 179.0826 174.9066 -4.3394 1.1286 -179.6034 -179.2537 0.0144 1.6867 178.9883 -176.6181 0.6836 -1.6734 179.2583 174.9737 -4.0946 1.613 179.149 -176.69 0.8459 -3.0131 179.6924 176.2303 -1.0642 -2.4703 179.9968 176.595 -0.9379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 13249 LenP2D= 43214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.04D-05 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00766 0.01569 0.01669 0.01753 0.01764 0.01812 0.01845 0.01858 0.01886 0.01900 0.01954 0.01973 0.01991 0.01998 0.02000 0.02010 0.02025 0.02053 0.02086 0.02120 0.02151 0.02185 0.02192 0.02196 0.02215 0.02222 0.02227 0.02243 0.02250 0.02257 0.02268 0.02282 0.02314 0.02339 0.03942 0.13598 0.15912 0.15964 0.15973 0.15984 0.15987 0.15993 0.15996 0.15996 0.16000 0.16005 0.16044 0.16112 0.16531 0.21986 0.22073 0.22169 0.22511 0.22533 0.22915 0.23493 0.23760 0.24272 0.24418 0.24582 0.24671 0.24763 0.24798 0.25799 0.28936 0.32366 0.34740 0.34922 0.34988 0.35048 0.35082 0.35154 0.35211 0.35265 0.35275 0.35287 0.35319 0.35357 0.35371 0.35475 0.35625 0.36765 0.37788 0.39086 0.39298 0.39939 0.40044 0.40406 0.41431 0.41832 0.42023 0.43033 0.43667 0.44556 0.45071 0.45177 0.45348 0.45375 0.45866 0.46146 0.46400 0.46617 0.47067 0.47636 0.47929 0.48585 0.50743 0.56217 RFO step: Lambda=-1.00250851D-07. 1 2 0.00058905 0.00000021 0.00000023 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 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 2.70527 2.74102 2.75042 2.78375 2.75026 2.71674 2.72949 2.77818 2.68733 2.72568 2.70613 2.65199 2.74014 2.69748 2.74906 2.71949 2.74008 2.68036 2.68770 2.71586 2.07302 2.60149 2.07142 2.07146 2.66296 2.06597 2.64836 2.06293 2.66138 2.07137 2.64773 2.06635 2.64073 2.06423 2.06971 2.63240 2.07217 2.68188 2.06988 2.06985 2.70255 2.07033 2.06980 2.10958 2.09871 2.07456 2.05539 2.06969 2.15807 2.10431 2.09122 2.08676 2.06865 2.07201 2.14070 2.09523 2.12905 2.05578 2.08767 2.08683 2.10869 2.09214 2.11416 2.07434 2.07750 2.16471 2.03826 2.08624 2.09001 2.10688 2.08972 2.09245 2.09989 2.11474 2.08718 2.07917 2.11372 2.06117 2.10796 2.11096 2.06372 2.10845 2.11747 2.09868 2.06701 2.12837 2.08083 2.07211 2.10000 2.08085 2.10226 2.12624 2.08917 2.06708 2.12556 2.08346 2.07203 2.09870 2.08876 2.09571 2.11390 2.06611 2.10260 2.09041 2.09330 2.09920 2.08332 2.09752 2.10121 2.10544 2.08846 2.08906 2.08201 2.10526 2.09497 -0.23617 2.91395 2.93350 -0.19956 0.00944 -3.08660 3.12334 0.02729 0.01279 -3.13230 -3.10128 0.03681 0.29076 -2.76402 -2.85984 0.36857 0.24806 -2.81172 -2.88447 0.33894 0.16598 -3.03875 -3.02105 0.05742 -0.06929 3.06210 3.11738 -0.03440 -0.10893 2.95513 3.09842 -0.12070 -0.03839 3.11031 3.03732 -0.09716 -0.11977 3.09759 2.93860 -0.12723 -3.11848 0.08974 0.10805 -2.96692 0.12828 -3.08336 -3.00977 0.06177 -0.06068 3.10874 3.07737 -0.03640 -3.01133 0.08960 0.05351 -3.12875 -0.11333 3.07910 2.95232 -0.13843 -3.11811 0.09454 0.10361 -2.96692 0.04702 -3.10605 -3.08427 0.04584 -0.00917 -3.13760 3.12211 -0.00632 -0.07695 3.13438 3.01359 -0.05827 0.07205 -3.10590 -3.01841 0.08683 0.01839 -3.11143 3.13141 0.00159 -0.00497 -3.13899 3.12964 -0.00438 -0.01032 -3.12718 3.06497 -0.05189 0.02913 -3.12007 -3.12579 0.00820 0.04583 3.13630 -3.05560 0.03487 0.00073 -3.11805 3.07170 -0.04707 0.03570 3.13075 -3.06878 0.02627 -0.06791 3.12492 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0.00043 -0.00057 -0.00024 -0.00007 -0.00017 0.00061 0.00051 0.00015 0.00039 0.00024 0.00049 -0.00019 -0.00021 -0.00029 -0.00031 -0.00049 -0.00046 -0.00074 -0.00072 -0.00033 -0.00042 -0.00008 -0.00017 0.00036 0.00034 0.00006 0.00003 -0.00010 -0.00027 0.00022 0.00005 -0.00002 0.00018 0.00006 0.00026 0.00006 0.00001 -0.00003 -0.00007 -0.00010 -0.00029 -0.00007 -0.00026 -0.00002 -0.00003 0.00008 0.00007 0.00005 0.00022 -0.00005 0.00012 0.00003 0.00003 0.00005 0.00005 -0.00004 0.00013 -0.00006 0.00011 0.00007 -0.00013 0.00008 -0.00012 0.00008 -0.00005 0.00007 -0.00006 0.00004 0.00004 0.00009 0.00009 -0.00001 0.00004 0.00008 0.00013 -0.00043 -0.00031 -0.00025 -0.00013 0.00020 0.00015 0.00003 -0.00002 -0.00013 -0.00012 0.00006 0.00007 -0.00010 0.00005 -0.00026 -0.00012 -0.00023 -0.00009 -0.00010 0.00005 0.00038 0.00037 0.00025 0.00025 0.00024 0.00010 0.00009 -0.00005 0.00014 0.00006 0.00008 -0.00006 -0.00002 0.00007 0.00011 0.00002 0.00003 0.00015 -0.00007 0.00007 -0.00010 -0.00004 0.00013 -0.00004 -0.00011 0.00007 0.00000 -0.00001 0.00001 0.00006 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00002 0.00005 0.00001 0.00006 -0.00002 0.00003 0.00007 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00005 -0.00003 0.00007 -0.00002 0.00002 0.00000 -0.00007 0.00000 0.00009 -0.00002 0.00009 -0.00009 0.00000 -0.00001 0.00001 0.00007 -0.00007 0.00001 0.00003 0.00006 -0.00008 -0.00005 -0.00007 0.00012 0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00004 0.00004 0.00012 -0.00016 0.00003 0.00014 -0.00017 -0.00001 -0.00003 0.00004 0.00009 0.00012 -0.00021 0.00003 -0.00005 0.00002 0.00009 -0.00012 0.00003 0.00005 0.00016 -0.00023 0.00002 0.00000 -0.00002 0.00005 -0.00001 -0.00004 0.00003 -0.00016 0.00013 -0.00009 -0.00004 0.00012 0.00005 -0.00018 0.00013 -0.00008 -0.00008 0.00016 -0.00051 0.00014 -0.00053 0.00012 0.00039 0.00029 0.00041 0.00031 -0.00003 -0.00014 -0.00005 -0.00016 0.00001 0.00031 -0.00067 -0.00038 -0.00011 -0.00027 0.00058 0.00042 0.00021 0.00050 0.00031 0.00061 -0.00027 -0.00028 -0.00037 -0.00038 -0.00069 -0.00065 -0.00099 -0.00096 -0.00041 -0.00056 -0.00011 -0.00026 0.00057 0.00054 0.00030 0.00027 -0.00018 -0.00024 0.00010 0.00005 -0.00007 -0.00001 0.00003 0.00010 -0.00004 -0.00007 -0.00014 -0.00017 -0.00031 -0.00054 -0.00027 -0.00050 0.00000 -0.00001 0.00016 0.00015 0.00009 0.00032 -0.00008 0.00015 0.00007 0.00010 0.00008 0.00011 -0.00006 0.00008 -0.00007 0.00007 0.00008 0.00002 0.00010 0.00004 -0.00001 -0.00013 -0.00003 -0.00015 0.00008 0.00005 0.00011 0.00009 -0.00002 0.00000 0.00012 0.00014 -0.00048 -0.00044 -0.00041 -0.00037 0.00026 0.00024 0.00012 0.00010 -0.00010 -0.00022 0.00013 0.00002 -0.00013 -0.00009 -0.00034 -0.00031 -0.00020 -0.00015 -0.00007 -0.00002 0.00047 0.00059 0.00043 0.00055 0.00026 0.00023 0.00023 0.00019 2.70540 2.74107 2.75049 2.78369 2.75025 2.71681 2.72960 2.77820 2.68736 2.72584 2.70606 2.65206 2.74004 2.69743 2.74919 2.71945 2.73997 2.68043 2.68771 2.71585 2.07303 2.60155 2.07144 2.07148 2.66295 2.06597 2.64840 2.06293 2.66138 2.07139 2.64779 2.06636 2.64079 2.06421 2.06974 2.63247 2.07218 2.68189 2.06990 2.06986 2.70252 2.07036 2.06982 2.10960 2.09873 2.07452 2.05533 2.06967 2.15815 2.10429 2.09125 2.08676 2.06857 2.07201 2.14080 2.09521 2.12913 2.05569 2.08766 2.08682 2.10870 2.09221 2.11408 2.07435 2.07753 2.16477 2.03818 2.08619 2.08994 2.10700 2.08974 2.09247 2.09985 2.11474 2.08715 2.07921 2.11376 2.06129 2.10780 2.11099 2.06386 2.10828 2.11745 2.09865 2.06706 2.12846 2.08095 2.07190 2.10003 2.08080 2.10228 2.12633 2.08905 2.06710 2.12561 2.08363 2.07180 2.09872 2.08875 2.09569 2.11395 2.06609 2.10256 2.09044 2.09315 2.09933 2.08323 2.09748 2.10133 2.10549 2.08828 2.08919 2.08193 2.10518 2.09514 -0.23668 2.91410 2.93297 -0.19944 0.00983 -3.08631 3.12375 0.02760 0.01276 -3.13244 -3.10133 0.03665 0.29077 -2.76372 -2.86051 0.36819 0.24795 -2.81200 -2.88388 0.33936 0.16619 -3.03824 -3.02073 0.05802 -0.06957 3.06183 3.11701 -0.03478 -0.10962 2.95448 3.09743 -0.12165 -0.03880 3.10975 3.03721 -0.09742 -0.11920 3.09813 2.93891 -0.12696 -3.11865 0.08950 0.10816 -2.96687 0.12821 -3.08337 -3.00973 0.06187 -0.06072 3.10867 3.07723 -0.03657 -3.01164 0.08905 0.05324 -3.12925 -0.11332 3.07909 2.95249 -0.13829 -3.11803 0.09486 0.10353 -2.96677 0.04710 -3.10595 -3.08419 0.04594 -0.00923 -3.13752 3.12204 -0.00625 -0.07687 3.13440 3.01369 -0.05823 0.07204 -3.10603 -3.01843 0.08667 0.01847 -3.11138 3.13152 0.00168 -0.00500 -3.13900 3.12976 -0.00424 -0.01080 -3.12762 3.06456 -0.05226 0.02939 -3.11983 -3.12567 0.00830 0.04572 3.13608 -3.05547 0.03489 0.00060 -3.11814 3.07136 -0.04737 0.03550 3.13059 -3.06885 0.02624 -0.06743 3.12551 3.04930 -0.04094 -0.07280 3.11502 3.04592 -0.04944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000015 0.003881 0.000589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.451203e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 2 3 6 5 8 4 9 7 14 7 15 11 12 17 10 18 13 16 11 20 25 13 26 27 19 28 21 29 19 30 22 31 23 32 33 24 34 22 35 36 24 37 38 1.4316 1.4505 1.4555 1.4731 1.4554 1.4376 1.4444 1.4702 1.4221 1.4424 1.432 1.4034 1.45 1.4274 1.4547 1.4391 1.45 1.4184 1.4223 1.4372 1.097 1.3767 1.0962 1.0962 1.4092 1.0933 1.4015 1.0917 1.4083 1.0961 1.4011 1.0935 1.3974 1.0923 1.0952 1.393 1.0965 1.4192 1.0953 1.0953 1.4301 1.0956 1.0953 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 5 1 1 4 3 3 7 2 2 7 1 1 11 4 4 5 2 2 10 3 3 13 8 8 11 6 6 10 6 6 13 9 9 12 4 4 19 5 5 21 9 9 19 7 7 22 8 8 23 14 14 16 10 10 24 15 15 22 17 17 21 18 18 24 20 20 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 6 6 5 8 8 4 9 9 7 14 14 7 15 15 11 12 12 5 17 17 10 18 18 13 16 16 11 20 20 10 25 25 13 26 26 12 27 27 19 28 28 21 29 29 19 30 30 22 31 31 23 32 32 16 33 33 24 34 34 22 35 35 21 36 36 24 37 37 23 38 38 120.8702 120.2473 118.8634 117.7649 118.5847 123.6484 120.5683 119.8183 119.5624 118.5248 118.7174 122.6533 120.0479 121.9854 117.7875 119.6144 119.5663 120.8189 119.8707 121.1322 118.8511 119.032 124.0285 116.7838 119.533 119.749 120.7154 119.7324 119.8883 120.3147 121.1659 119.5867 119.1276 121.1072 118.0961 120.7772 120.9491 118.2423 120.8053 121.322 120.2456 118.4312 121.9469 119.2228 118.7229 120.3212 119.2241 120.4504 121.8247 119.7008 118.4347 121.7856 119.3737 118.7185 120.2465 119.6769 120.0751 121.1175 118.3792 120.4702 119.7719 119.9375 120.2753 119.3654 120.1788 120.3904 120.633 119.6599 119.6942 119.2906 120.6224 120.0332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 6 2 2 6 6 2 2 3 3 1 1 8 8 1 1 5 5 1 1 9 9 1 1 4 4 3 3 14 14 3 3 7 7 2 2 15 15 2 2 7 7 1 1 12 12 1 1 11 11 4 4 5 5 2 2 18 18 2 2 10 10 3 3 16 16 3 3 13 13 8 8 20 20 8 8 11 11 6 6 26 26 4 4 28 28 5 5 29 29 9 9 30 30 7 7 31 31 8 8 32 32 10 10 34 34 15 15 35 35 18 18 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 2 2 2 2 3 3 3 3 6 6 6 6 5 5 5 5 8 8 8 8 4 4 4 4 9 9 9 9 7 7 7 7 14 14 14 14 7 7 7 7 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 10 10 10 10 18 18 18 18 13 13 13 13 16 16 16 16 11 11 11 11 20 20 20 20 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 5 8 5 8 4 9 4 9 11 12 11 12 7 15 7 15 10 18 10 18 7 14 7 14 13 16 13 16 5 17 5 17 19 28 19 28 4 17 4 17 21 29 21 29 10 25 10 25 13 26 13 26 22 31 22 31 11 20 11 20 23 32 23 32 12 27 12 27 19 30 19 30 6 25 6 25 24 34 24 34 9 27 9 27 16 33 16 33 22 35 22 35 14 33 14 33 21 36 21 36 24 37 24 37 23 38 23 38 17 36 17 36 20 38 20 -13.5317 166.9572 168.0771 -11.4339 0.5411 -176.8493 178.9542 1.5638 0.7328 -179.4676 -177.6904 2.1092 16.6592 -158.3669 -163.8566 21.1174 14.2126 -161.0998 -165.2677 19.42 9.5098 -174.1073 -173.0932 3.2897 -3.9703 175.4456 178.6129 -1.9712 -6.2413 169.3167 177.5266 -6.9154 -2.1995 178.2077 174.0256 -5.5671 -6.8622 177.4787 168.3696 -7.2896 -178.6755 5.1416 6.1909 -169.992 7.35 -176.6638 -172.447 3.5392 -3.4767 178.1175 176.3204 -2.0854 -172.5367 5.1334 3.0656 -179.2642 -6.4931 176.4195 169.1557 -7.9317 -178.6548 5.417 5.9363 -169.992 2.6943 -177.9637 -176.7158 2.6262 -0.5253 -179.7711 178.8836 -0.3622 -4.409 179.5867 172.6658 -3.3385 4.1282 -177.9549 -172.9421 4.9748 1.0534 -178.2717 179.4165 0.0913 -0.285 -179.8511 179.3149 -0.2512 -0.5912 -179.1743 175.6101 -2.973 1.669 -178.7667 -179.0944 0.4699 2.6257 179.6965 -175.0729 1.9979 0.0416 -178.6508 175.9956 -2.6968 2.0456 179.3786 -175.828 1.5051 -3.8908 179.0448 174.6875 -2.377 -4.1865 178.4644 174.5055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2567999999998 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4.979951 2.476125 2.857860 5.181885 4.288401 4.323756 6.239661 1.418388 6.537310 5.689451 3.750203 2.493040 2.443069 6.546383 0.000000 4.308638 3.821565 3.807999 2.523669 2.470831 5.759713 1.427443 5.036282 4.998332 6.310455 6.580542 6.580886 6.277681 2.979122 2.803381 5.212758 0.000000 3.810032 2.556014 5.012453 5.277097 3.104043 4.289889 4.475911 1.439093 6.264140 2.464556 3.765719 5.728079 6.541963 6.652372 3.011731 7.451480 5.376741 0.000000 4.294244 5.182600 2.846368 2.468114 4.987894 5.147832 3.825584 6.563612 2.451975 7.139996 6.518952 4.910795 3.781413 1.409179 6.243545 1.408340 4.379025 7.612022 0.000000 4.299265 3.822962 5.742812 6.617031 5.067347 3.767769 6.330091 2.503075 6.546605 1.437172 2.480278 4.951015 6.184649 7.990159 5.380710 7.937774 7.532670 2.825082 8.565532 0.000000 4.944763 3.830353 5.143112 4.312229 2.477623 6.245944 2.850434 4.458830 6.543057 5.855172 6.585736 7.420695 7.545218 5.220654 1.401454 7.142402 2.434629 4.255163 6.579307 6.753184 0.000000 5.161376 4.336919 4.955978 3.812530 2.863957 6.579163 2.471849 5.284391 6.244671 6.663405 7.181392 7.571674 7.437223 4.378389 2.439952 6.571307 1.401120 5.296702 5.774071 7.723274 1.419189 0.000000 4.945382 3.829902 6.249132 6.633593 4.489144 5.116118 5.872098 2.478370 7.408804 2.835800 4.251016 6.515990 7.497739 8.014564 4.265567 8.661342 6.750458 1.397413 8.920075 2.436193 5.429404 6.573508 0.000000 5.155112 4.338498 6.570716 7.225448 5.319867 4.916298 6.685265 2.884156 7.544604 2.464786 3.755180 6.199105 7.356767 8.621549 5.310714 8.890975 7.726192 2.456546 9.360096 1.393009 6.581108 7.691943 1.430125 0.000000 3.466885 3.965896 4.665857 5.948671 5.418050 2.166349 6.258926 3.479245 4.907678 2.178337 1.096995 2.704462 4.075810 7.123425 6.275556 6.301386 7.653583 4.635862 7.274863 2.697228 7.651083 8.266528 4.875388 4.083393 0.000000 3.491517 4.690465 3.967400 5.404821 5.953563 2.191162 6.257638 4.939248 3.460534 4.110842 2.696069 1.096150 2.154308 6.198879 7.149259 4.644081 7.653504 6.313656 5.891168 5.039265 8.374243 8.604764 6.915523 6.378067 2.454015 0.000000 3.977629 5.408961 3.481880 4.679557 6.245895 3.461990 5.959729 6.224932 2.192784 5.894897 4.632048 2.154621 1.096172 4.901751 7.615371 2.705557 7.176210 7.614829 4.109165 7.094246 8.573839 8.389182 8.531901 8.316396 4.785459 2.498926 0.000000 4.686707 4.992868 3.457800 2.187181 4.212040 5.945880 2.783481 6.406393 3.927398 7.368144 7.149343 6.201505 5.377364 1.093266 5.153037 3.421762 2.669352 7.132176 2.155920 8.752703 5.086688 4.008258 8.519731 9.262477 8.095959 7.279575 5.972301 0.000000 4.122155 2.763004 4.910809 4.677678 2.183760 5.093307 3.447644 2.771288 6.319475 4.062755 5.030035 6.453192 6.956302 5.952074 1.091656 7.289679 3.891256 2.438587 7.133725 4.760229 2.150873 3.421497 3.497178 4.537731 6.020044 7.240665 8.042007 6.193742 0.000000 4.675956 5.947613 3.466567 3.953927 6.247956 4.914108 5.419045 7.136233 2.175184 7.282031 6.292263 4.080593 2.709729 3.438563 7.619346 1.096123 6.283495 8.395139 2.179356 8.642926 8.231698 7.648008 9.552688 9.678500 6.758049 4.789986 2.459060 4.325716 8.332606 0.000000 4.959155 4.706742 4.166999 2.748448 3.464274 6.388932 2.186315 5.999473 5.133714 7.214394 7.348726 7.027222 6.517296 2.637770 3.895889 5.044215 1.093463 6.410560 3.977471 8.488111 3.417098 2.148910 7.793028 8.744597 8.396721 8.119349 7.306539 1.969967 4.982242 6.053208 0.000000 4.173449 2.802723 5.152820 5.117907 2.825603 4.941319 4.105290 2.192336 6.502119 3.456396 4.651149 6.355909 6.996820 6.417767 2.458831 7.554858 4.775619 1.092345 7.513641 3.913712 3.497280 4.537191 2.147772 3.436810 5.595641 7.057215 8.082920 6.741565 2.042261 8.559762 5.813394 0.000000 5.388802 6.249960 3.941494 3.454444 5.961213 6.214816 4.704835 7.638054 3.444431 8.230959 7.594149 5.880978 4.664824 2.171092 7.153729 2.174616 5.023124 8.649060 1.095243 9.653995 7.349288 6.400061 9.969153 10.438645 8.322345 6.810656 4.806569 2.471974 8.090627 2.512725 4.414005 8.495418 0.000000 4.917546 4.687522 6.334710 7.353530 6.012260 4.088356 7.212983 3.486200 6.949526 2.183107 2.690808 5.037903 6.365246 8.688077 6.402962 8.359605 8.470161 3.921126 9.128337 1.096543 7.786344 8.728844 3.437452 2.166111 2.441355 4.885207 7.165108 9.520383 5.790644 8.958710 9.392273 5.008771 10.210758 0.000000 5.906033 4.706548 6.200248 5.402682 3.464886 7.138093 3.944284 5.110082 7.604390 6.480736 7.339681 8.365815 8.563547 6.288112 2.167021 8.222847 3.428358 4.669849 7.650922 7.213749 1.095331 2.186607 5.659510 6.868813 8.374472 9.279598 9.601453 6.096604 2.473215 9.309038 4.319979 3.868055 8.396869 8.257590 0.000000 6.229173 5.431966 5.926304 4.689137 3.959127 7.655043 3.460985 6.354782 7.148871 7.744893 8.275752 8.607673 8.399077 5.018268 3.434450 7.331815 2.169291 6.277321 6.394617 8.773704 2.187828 1.095319 7.505357 8.676907 9.359786 9.652331 9.312759 4.441785 4.326984 8.382292 2.472665 5.449238 6.880616 9.790602 2.525821 0.000000 5.915650 4.713875 7.154206 7.399414 5.149739 6.178757 6.507670 3.465288 8.365573 3.929551 5.341454 7.582418 8.528006 8.747676 4.696594 9.570296 7.223331 2.160609 9.732738 3.424788 5.672679 6.873586 1.095569 2.190394 5.947017 7.995685 9.569605 9.156884 3.890595 10.491407 8.272698 2.464853 10.755334 4.339397 5.729769 7.710742 0.000000 6.223939 5.433407 7.646838 8.319811 6.389010 5.888135 7.765763 3.979174 8.580410 3.460808 4.642175 7.102596 8.313201 9.713850 6.290044 9.938862 8.774738 3.444186 10.439357 2.166680 7.509229 8.673433 2.193832 1.095291 4.783818 7.169624 9.234482 10.351771 5.450460 10.698051 9.803790 4.332516 11.517921 2.507096 7.701091 9.628290 2.521476 0.000000 0.3567426 0.2399430 0.1465194 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= 261 262 262 262 262 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 13228 LenP2D= 43035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.28D-05 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 261 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -921.456829194099 -921.559099617821 -0.102270423722 -921.692097028031 -0.132997410210 -921.705379310469 -0.013282282438 -921.738142536739 -0.032763226270 -921.739336782208 -0.001194245469 -921.739582631669 -0.000245849461 -921.739646258298 -0.000063626629 -921.739649754276 -0.000003495978 -921.739586125237 0.000063629039 -921.739586283063 -0.000000157826 -921.739586549904 -0.000000266841 -921.739586887248 -0.000000337344 -921.739586921497 -0.000000034249 -921.739586923960 -0.000000002462 -921.739586924230 -0.000000000270 -921.739586924248 -0.000000000018 -921.739586924278 -0.000000000030 -921.739586924281 -0.000000000004 -921.739586924 19 9.184374310255e+02 -5.782245302315e+03 2.120993879663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645351. IVT= 237850 IEndB= 237850 NGot= 2818572288 MDV= 2168659358 LenX= 2168659358 LenY= 2168587093 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.29502441e-03 -1.55641208e-02 -1.44505939e-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 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 -0.002795872 0.011730372 -0.000231101 -0.011710895 -0.006959570 -0.001291937 0.002904801 -0.000375951 0.002675492 0.024648677 -0.010142217 -0.005547271 -0.010652268 0.011135173 0.001267859 -0.025193910 -0.002030837 0.000903689 0.000461972 0.019822965 -0.002270195 0.011768522 0.025765280 -0.001750756 0.012673608 0.013205453 -0.002157705 -0.003827018 -0.011756290 0.004686399 0.006497530 -0.015666232 0.002767952 0.036059642 -0.028715034 -0.000195135 -0.033860193 -0.034457729 0.006033304 0.001782062 0.014655660 -0.001406375 -0.016478063 0.004424652 0.002425833 0.011890465 -0.008642368 -0.001040112 0.009230884 0.000089009 -0.000337222 -0.003572246 0.019167503 -0.003710032 0.008085302 0.007080172 -0.001310826 -0.023197578 -0.000312348 -0.001381611 -0.026375183 -0.002758919 0.006169670 0.026150312 0.003350200 -0.006470871 0.017195723 0.024903023 -0.006276590 -0.013801523 -0.027533576 0.007544626 -0.001096281 -0.003428966 0.001545653 -0.005697568 -0.002437709 0.000931253 0.005786107 -0.002280620 -0.000274219 -0.001418720 0.007287192 -0.000206895 -0.005162528 -0.005554657 -0.000908388 -0.000710782 -0.006895046 0.000685239 0.005690482 -0.005431334 -0.000759959 0.005648926 0.003862759 0.000485277 0.006130048 0.001299498 -0.000918198 0.002471373 -0.005904363 0.001119269 -0.004665648 0.004344500 0.002613255 0.004349905 0.005442924 -0.001211745 -0.002284807 0.005390065 -0.002805631 -0.006925258 -0.001672635 0.000608004 0.036059642 0.011248685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -921.761929135618 -921.761975561795 -0.000046426176 -921.761974317672 0.000001244122 -921.761975881780 -0.000001564108 -921.762000533678 -0.000024651898 -921.762001043774 -0.000000510096 -921.762000688484 0.000000355290 -921.762001194560 -0.000000506076 -921.762001212082 -0.000000017522 -921.762001212486 -0.000000000404 -921.762001212649 -0.000000000164 -921.762001212694 -0.000000000045 -921.762001212705 -0.000000000011 -921.762001213 13 9.169305735266e+02 -5.740318956295e+03 2.100910784047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645351. IVT= 237850 IEndB= 237850 NGot= 2818572288 MDV= 2168659358 LenX= 2168659358 LenY= 2168587093 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.924108 -9.922870 -9.922713 -9.921662 -9.921195 -9.921181 -9.919938 -9.919384 -9.919214 -9.919159 -9.909411 -9.909093 -9.908986 -9.908694 -9.908620 -9.908034 -9.907873 -9.907832 -9.907687 -9.907615 -9.907386 -9.906969 -9.906146 -9.905465 -0.818276 -0.790337 -0.782428 -0.758302 -0.736415 -0.717992 -0.709294 -0.680662 -0.675944 -0.672627 -0.653378 -0.637890 -0.585095 -0.574722 -0.570172 -0.567514 -0.540187 -0.528556 -0.509643 -0.494140 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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 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 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 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 1.17430 0.81365 0.74420 0.52083 0.91643 0.91643 0.78044 -0.02601 -0.02490 0.21848 1.17431 0.81368 0.74453 0.50481 0.91143 0.91265 0.77974 -0.11320 -0.04332 0.23218 1.17430 0.81365 0.74495 0.51709 0.91262 0.91887 0.78400 0.02462 -0.03061 0.19091 1.17433 0.81373 0.75002 0.47215 0.91865 0.91210 0.77924 -0.10513 -0.16888 0.18437 1.17433 0.81373 0.74662 0.49867 0.91111 0.90957 0.78279 -0.19625 -0.07987 0.18111 1.17433 0.81376 0.75195 0.44778 0.93283 0.90814 0.77426 -0.14347 -0.36556 0.19244 1.17433 0.81372 0.74809 0.48934 0.91107 0.91623 0.77771 -0.13158 -0.06677 0.21812 1.17434 0.81374 0.74652 0.50510 0.90858 0.90475 0.78861 -0.08464 -0.10364 0.16801 1.17434 0.81380 0.75444 0.44259 0.92349 0.91239 0.77464 -0.16665 -0.29839 0.20369 1.17434 0.81376 0.75226 0.45389 0.92480 0.91103 0.77489 -0.11977 -0.31810 0.18719 1.17433 0.81384 0.74513 0.62714 0.92794 0.92533 0.77137 0.31905 0.23591 0.25632 1.17436 0.81395 0.74956 0.57425 0.93360 0.92046 0.76386 0.17242 0.14842 0.24881 1.17437 0.81396 0.74943 0.57004 0.93754 0.91651 0.76300 0.18248 0.11669 0.24900 1.17434 0.81399 0.74904 0.55813 0.91294 0.93818 0.77066 0.06694 0.18682 0.24081 1.17436 0.81393 0.75184 0.56535 0.93776 0.90882 0.77312 0.26675 0.02610 0.22483 1.17437 0.81398 0.75053 0.57465 0.91516 0.93494 0.76616 0.09966 0.19963 0.24649 1.17435 0.81397 0.74972 0.56198 0.93847 0.91391 0.76876 0.18455 0.03302 0.24636 1.17437 0.81394 0.75234 0.55666 0.92222 0.91433 0.77978 0.05452 0.21593 0.22042 1.17439 0.81409 0.75208 0.54070 0.93600 0.91506 0.76082 0.15624 -0.02002 0.24111 1.17437 0.81397 0.75159 0.56836 0.91173 0.92974 0.77322 0.09456 0.20092 0.24490 1.17440 0.81411 0.75304 0.53974 0.90830 0.93109 0.77064 0.03569 0.11311 0.23748 1.17440 0.81408 0.75288 0.54867 0.91047 0.93474 0.76261 0.02258 0.12739 0.22845 1.17440 0.81412 0.75315 0.53737 0.92583 0.90281 0.77825 0.04793 0.09395 0.23359 1.17440 0.81413 0.75331 0.54169 0.94050 0.89810 0.76902 0.14870 -0.00485 0.21914 0.51565 0.23783 0.51625 0.24171 0.51578 0.24719 0.51946 0.25014 0.51828 0.18248 0.51609 0.24217 0.51965 0.25036 0.51759 0.19509 0.51637 0.25447 0.51658 0.23836 0.51619 0.25110 0.51613 0.25215 0.51616 0.25492 0.51603 0.25335 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 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 -0.033860 0.083179 -0.050396 0.269426 0.258186 0.513561 0.149715 0.178620 0.465647 0.445704 -0.796347 -0.499689 -0.473014 -0.411849 -0.442865 -0.475582 -0.385112 -0.404497 -0.270470 -0.463348 -0.277600 -0.276276 -0.261405 -0.254143 0.246516 0.242034 0.237024 0.230391 0.299230 0.241737 0.229984 0.287317 0.229158 0.245057 0.232707 0.231713 0.228922 0.230626 0.00000 1.41561811e-02 1.80879683e-03 -1.92371359e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0360 0.0046 -0.0489 0.0609 -116.1764 -116.7519 -146.1894 0.4886 -1.5367 -1.8393 10.1962 9.6207 -19.8168 0.4886 -1.5367 -1.8393 3.8279 -3.7607 -0.4392 6.7935 -5.4845 -19.3598 -1.6921 1.7240 14.3949 4.7746 -5050.7693 -3445.8398 -281.1764 30.6874 -2.3608 41.8368 19.0651 10.2335 9.0456 -1420.7792 -1096.2645 -756.9965 -40.1260 -13.4253 1.8539 0 -921.7620012 3.625E-9 2.696E-5 7.5805897,7.1527424,-14.7333321,0.3632833,-1.1425178,-1.3674627 C01 [X(C24H14)] 0.0141562 0.0018088 -0.0192371 @ 0.000019379 0.000013965 -0.000006520 -0.000016515 0.000037877 -0.000030482 -0.000023238 0.000005353 -0.000005850 0.000041110 0.000018751 0.000011097 -0.000118993 0.000000355 0.000007521 0.000012916 -0.000069296 0.000022003 0.000055090 0.000032178 0.000013031 0.000045042 0.000079819 -0.000012626 0.000004929 -0.000094794 0.000009234 -0.000034345 -0.000065051 0.000008168 -0.000020069 0.000003314 -0.000006179 -0.000021872 0.000037506 -0.000012115 0.000019184 0.000049133 -0.000003440 0.000025039 -0.000005655 -0.000010420 0.000037374 -0.000036990 0.000002217 0.000038995 0.000039812 -0.000004774 -0.000030231 -0.000021016 -0.000004702 0.000040644 -0.000018107 0.000015339 -0.000026416 0.000008724 0.000001545 0.000020292 0.000002388 0.000011338 0.000009273 0.000001411 -0.000000258 -0.000004654 0.000039700 0.000006942 -0.000022858 -0.000041001 0.000013507 -0.000032652 0.000034975 -0.000024188 0.000003959 -0.000007114 0.000001379 0.000010270 -0.000012528 0.000000219 -0.000003203 -0.000012772 -0.000001985 -0.000008396 0.000005587 -0.000003179 0.000006462 0.000016293 0.000016942 -0.000003855 -0.000008280 -0.000001191 0.000005577 -0.000011521 0.000006156 -0.000032063 -0.000009550 -0.000018771 0.000014337 0.000003797 -0.000001165 0.000004543 -0.000013340 -0.000001538 -0.000032124 -0.000001019 -0.000007031 0.000010541 -0.000002143 0.000011977 0.000009603 0.000023443 -0.000001473 -0.000003077 -0.000024201 -0.000000729 288.2567999999998 AuxInfo=1/0/N:24,23,22,21,19,20,16,18,17,15,14,13,12,11,9,10,6,8,7,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s1;s4s5;s2;s3;s8;s6s10;s6;s9s12;s4;s5;s9;s7;s8;s14s16;s10;s15;s17s21;s18;s20s23;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000009119 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C24H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2567999999998 0 1 AuxInfo=1/0/N:24,23,22,21,19,20,16,18,17,15,14,13,12,11,9,10,6,8,7,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s1;s4s5;s2;s3;s8;s6s10;s6;s9s12;s4;s5;s9;s7;s8;s14s16;s10;s15;s17s21;s18;s20s23;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18152.inp" -scrdir="/scratch/" chk=000009119-Freq.chk nprocshared=12 mem=21GB #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 000009119 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000099 0.000031 0.005004 0.001478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.218103e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1800.7156438229 268 632 268 79 79 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 38 38 38 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 0 288.2567999999998 AuxInfo=1/0/N:24,23,22,21,19,20,16,18,17,15,14,13,12,11,9,10,6,8,7,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s1;s4s5;s2;s3;s8;s6s10;s6;s9s12;s4;s5;s9;s7;s8;s14s16;s10;s15;s17s21;s18;s20s23;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.431564 0.000000 1.450483 2.506814 0.000000 2.508325 2.916180 1.437638 0.000000 2.486798 1.473095 2.878325 2.520710 0.000000 1.455458 2.503372 2.502086 3.825009 3.822954 0.000000 2.885368 2.525522 2.499349 1.470150 1.442369 4.338984 0.000000 2.482176 1.455376 3.812149 4.352710 2.581471 2.872260 3.865623 0.000000 2.504730 3.818899 1.444383 2.490385 4.321017 2.871575 3.821600 4.973727 0.000000 2.863484 2.507854 4.309565 5.211879 3.873588 2.461343 5.032620 1.454741 5.154525 0.000000 2.471135 2.870166 3.783761 4.978178 4.327011 1.403372 5.193205 2.488252 4.273892 1.422270 0.000000 2.510701 3.821426 2.871516 4.308821 4.989098 1.450018 5.193169 4.319089 2.459826 3.787362 2.481348 0.000000 2.881694 4.312949 2.500681 3.812790 5.182307 2.461773 4.996452 5.153942 1.449987 4.917201 3.738029 1.376650 0.000000 3.792812 4.333495 2.460438 1.422075 3.837580 4.959756 2.537655 5.760287 2.834474 6.576782 6.221505 5.127187 4.284444 0.000000 3.787067 2.540772 4.285417 3.804208 1.432024 4.988039 2.461092 3.070417 5.720102 4.454760 5.217078 6.250255 6.546532 4.993933 0.000000 3.797832 4.979950 2.476124 2.857860 5.181884 4.288400 4.323756 6.239661 1.418388 6.537309 5.689451 3.750203 2.493040 2.443068 6.546383 0.000000 4.308637 3.821564 3.807998 2.523669 2.470830 5.759713 1.427443 5.036281 4.998332 6.310455 6.580542 6.580886 6.277681 2.979123 2.803380 5.212758 0.000000 3.810032 2.556015 5.012453 5.277097 3.104043 4.289888 4.475911 1.439094 6.264139 2.464556 3.765719 5.728079 6.541962 6.652372 3.011730 7.451479 5.376740 0.000000 4.294243 5.182600 2.846367 2.468114 4.987894 5.147832 3.825584 6.563611 2.451974 7.139996 6.518952 4.910794 3.781412 1.409179 6.243545 1.408339 4.379025 7.612021 0.000000 4.299265 3.822962 5.742812 6.617030 5.067347 3.767769 6.330091 2.503074 6.546604 1.437171 2.480277 4.951015 6.184649 7.990159 5.380710 7.937773 7.532670 2.825083 8.565531 0.000000 4.944762 3.830353 5.143112 4.312229 2.477623 6.245944 2.850435 4.458830 6.543057 5.855171 6.585735 7.420695 7.545218 5.220655 1.401454 7.142402 2.434629 4.255163 6.579307 6.753184 0.000000 5.161376 4.336919 4.955978 3.812530 2.863957 6.579163 2.471850 5.284392 6.244671 6.663405 7.181392 7.571674 7.437223 4.378390 2.439952 6.571307 1.401120 5.296702 5.774071 7.723274 1.419189 0.000000 4.945383 3.829903 6.249132 6.633593 4.489144 5.116118 5.872098 2.478370 7.408804 2.835800 4.251015 6.515990 7.497739 8.014565 4.265567 8.661341 6.750458 1.397413 8.920075 2.436193 5.429403 6.573507 0.000000 5.155113 4.338498 6.570716 7.225448 5.319867 4.916297 6.685265 2.884156 7.544604 2.464786 3.755180 6.199105 7.356767 8.621550 5.310714 8.890975 7.726192 2.456546 9.360096 1.393009 6.581108 7.691943 1.430126 0.000000 3.466885 3.965897 4.665857 5.948670 5.418050 2.166349 6.258925 3.479244 4.907678 2.178337 1.096995 2.704463 4.075811 7.123426 6.275556 6.301385 7.653582 4.635861 7.274863 2.697227 7.651082 8.266528 4.875387 4.083392 0.000000 3.491517 4.690465 3.967401 5.404821 5.953563 2.191162 6.257638 4.939247 3.460534 4.110842 2.696069 1.096151 2.154308 6.198879 7.149259 4.644081 7.653504 6.313655 5.891168 5.039264 8.374243 8.604764 6.915523 6.378067 2.454015 0.000000 3.977629 5.408961 3.481880 4.679557 6.245895 3.461990 5.959728 6.224931 2.192784 5.894896 4.632048 2.154620 1.096172 4.901751 7.615371 2.705557 7.176210 7.614828 4.109164 7.094245 8.573839 8.389182 8.531901 8.316396 4.785459 2.498926 0.000000 4.686706 4.992868 3.457799 2.187181 4.212040 5.945880 2.783481 6.406393 3.927399 7.368143 7.149343 6.201505 5.377364 1.093266 5.153037 3.421762 2.669352 7.132176 2.155920 8.752703 5.086688 4.008258 8.519731 9.262477 8.095959 7.279576 5.972301 0.000000 4.122154 2.763004 4.910809 4.677678 2.183761 5.093306 3.447644 2.771288 6.319475 4.062754 5.030035 6.453192 6.956302 5.952075 1.091656 7.289678 3.891256 2.438586 7.133725 4.760228 2.150873 3.421497 3.497177 4.537730 6.020043 7.240665 8.042006 6.193742 0.000000 4.675955 5.947613 3.466567 3.953927 6.247956 4.914108 5.419045 7.136233 2.175184 7.282031 6.292263 4.080592 2.709728 3.438562 7.619346 1.096123 6.283495 8.395138 2.179356 8.642925 8.231698 7.648008 9.552688 9.678500 6.758049 4.789986 2.459060 4.325717 8.332606 0.000000 4.959155 4.706742 4.166999 2.748449 3.464274 6.388932 2.186316 5.999473 5.133715 7.214394 7.348727 7.027222 6.517296 2.637771 3.895889 5.044215 1.093464 6.410560 3.977471 8.488111 3.417098 2.148910 7.793029 8.744598 8.396721 8.119350 7.306540 1.969967 4.982243 6.053209 0.000000 4.173449 2.802722 5.152819 5.117907 2.825602 4.941318 4.105289 2.192336 6.502118 3.456396 4.651148 6.355908 6.996820 6.417767 2.458831 7.554857 4.775618 1.092345 7.513640 3.913712 3.497280 4.537191 2.147772 3.436810 5.595640 7.057214 8.082919 6.741565 2.042260 8.559762 5.813394 0.000000 5.388801 6.249959 3.941493 3.454444 5.961213 6.214816 4.704835 7.638054 3.444431 8.230959 7.594149 5.880978 4.664824 2.171091 7.153729 2.174616 5.023125 8.649059 1.095244 9.653994 7.349288 6.400061 9.969152 10.438644 8.322345 6.810656 4.806569 2.471974 8.090627 2.512725 4.414005 8.495417 0.000000 4.917546 4.687523 6.334711 7.353530 6.012261 4.088356 7.212983 3.486200 6.949525 2.183107 2.690808 5.037903 6.365246 8.688077 6.402962 8.359604 8.470160 3.921126 9.128336 1.096543 7.786344 8.728844 3.437452 2.166110 2.441355 4.885207 7.165108 9.520384 5.790643 8.958710 9.392273 5.008771 10.210758 0.000000 5.906032 4.706548 6.200248 5.402682 3.464886 7.138093 3.944284 5.110082 7.604390 6.480735 7.339681 8.365815 8.563547 6.288113 2.167021 8.222846 3.428358 4.669848 7.650922 7.213749 1.095330 2.186606 5.659509 6.868813 8.374472 9.279598 9.601453 6.096604 2.473216 9.309038 4.319979 3.868055 8.396869 8.257590 0.000000 6.229172 5.431965 5.926304 4.689137 3.959127 7.655043 3.460985 6.354782 7.148872 7.744893 8.275752 8.607673 8.399078 5.018269 3.434449 7.331816 2.169291 6.277321 6.394617 8.773704 2.187828 1.095319 7.505357 8.676907 9.359785 9.652331 9.312759 4.441785 4.326985 8.382292 2.472665 5.449237 6.880617 9.790602 2.525820 0.000000 5.915651 4.713875 7.154206 7.399414 5.149740 6.178756 6.507670 3.465288 8.365573 3.929550 5.341453 7.582418 8.528006 8.747677 4.696595 9.570296 7.223331 2.160609 9.732738 3.424789 5.672679 6.873586 1.095569 2.190394 5.947016 7.995685 9.569605 9.156885 3.890594 10.491406 8.272699 2.464853 10.755334 4.339397 5.729770 7.710742 0.000000 6.223940 5.433408 7.646838 8.319810 6.389011 5.888134 7.765763 3.979173 8.580410 3.460808 4.642175 7.102596 8.313200 9.713850 6.290044 9.938861 8.774737 3.444186 10.439357 2.166680 7.509229 8.673433 2.193832 1.095291 4.783817 7.169624 9.234481 10.351770 5.450459 10.698051 9.803790 4.332516 11.517920 2.507096 7.701091 9.628290 2.521476 0.000000 C24H14 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 0 288.2567999999998 AuxInfo=1/0/N:24,23,22,21,19,20,16,18,17,15,14,13,12,11,9,10,6,8,7,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s1;s4s5;s2;s3;s8;s6s10;s6;s9s12;s4;s5;s9;s7;s8;s14s16;s10;s15;s17s21;s18;s20s23;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3567426 0.2399431 0.1465194 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= 14878 NPrTT= 77574 LenC2= 13228 LenP2D= 43035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.28D-05 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 261 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -921.512909290894 -921.603215511547 -0.090306220653 -921.723770006162 -0.120554494615 -921.736540600056 -0.012770593893 -921.761069816183 -0.024529216128 -921.761768798871 -0.000698982687 -921.761871053851 -0.000102254980 -921.761902608688 -0.000031554837 -921.761903632773 -0.000001024085 -921.762004909089 -0.000101276315 -921.762005289837 -0.000000380748 -921.762005123948 0.000000165888 -921.762005594151 -0.000000470202 -921.762005613176 -0.000000019025 -921.762005614138 -0.000000000962 -921.762005614280 -0.000000000142 -921.762005614331 -0.000000000050 -921.762005614322 0.000000000008 -921.762005614 18 9.169305580671e+02 -5.740319048679e+03 2.100910841174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659646863. IVT= 239362 IEndB= 239362 NGot= 2818572288 MDV= 2168657846 LenX= 2168657846 LenY= 2168585581 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418859. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 2.07D+03 2.81D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 3.09D+02 2.24D+00. 114 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 3.26D+00 1.19D-01. 114 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.25D-03 1.92D-03. 92 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.94D-07 3.28D-05. 19 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.09D-11 2.50D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.14D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 570 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 439.099 4.649 340.257 -7.391 8.573 104.670 1066.085 2.523 775.905 -38.407 39.516 176.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3993.900S 2017-04-16T21:29:17.000+02:00 -9.92411 -9.92287 -9.92271 -9.92166 -9.92120 -9.92118 -9.91994 -9.91938 -9.91922 -9.91916 -9.90941 -9.90910 -9.90898 -9.90869 -9.90862 -9.90803 -9.90787 -9.90783 -9.90769 -9.90762 -9.90738 -9.90697 -9.90614 -9.90546 -0.81828 -0.79034 -0.78243 -0.75830 -0.73642 -0.71799 -0.70929 -0.68066 -0.67594 -0.67263 -0.65338 -0.63789 -0.58509 -0.57472 -0.57017 -0.56751 -0.54019 -0.52856 -0.50964 -0.49414 -0.47864 -0.47077 -0.45433 -0.43781 -0.43514 -0.41771 -0.41359 -0.41131 -0.39668 -0.38911 -0.38202 -0.37878 -0.37548 -0.37234 -0.36721 -0.35985 -0.34952 -0.34120 -0.33810 -0.33246 -0.32802 -0.31807 -0.31245 -0.30597 -0.30245 -0.28715 -0.28315 -0.27666 -0.26450 -0.25451 -0.23138 -0.22669 -0.22335 -0.19675 -0.17576 -0.09322 -0.07308 -0.05041 -0.04397 -0.03577 -0.00843 0.00380 0.02275 0.06104 0.09065 0.09699 0.09890 0.10400 0.10908 0.11092 0.11389 0.12004 0.12386 0.13037 0.13446 0.13997 0.14514 0.15335 0.16275 0.17013 0.17507 0.19240 0.19592 0.19948 0.20925 0.21001 0.21392 0.21716 0.22156 0.22339 0.22840 0.23956 0.24726 0.24884 0.25198 0.25703 0.26543 0.26943 0.27332 0.27621 0.28427 0.29053 0.29501 0.30140 0.30759 0.31305 0.31393 0.31666 0.32761 0.33127 0.33524 0.34166 0.34374 0.34886 0.35087 0.35421 0.35876 0.36234 0.36599 0.36775 0.37421 0.37598 0.37779 0.38304 0.38621 0.38944 0.39224 0.39616 0.40321 0.40381 0.40902 0.41339 0.41698 0.41842 0.42510 0.43142 0.43937 0.45088 0.45521 0.46462 0.46749 0.47810 0.48954 0.49208 0.49598 0.50865 0.51280 0.51586 0.52127 0.53665 0.54586 0.55091 0.55615 0.57368 0.58074 0.58268 0.60234 0.60616 0.61368 0.61786 0.62187 0.62483 0.63092 0.64831 0.65903 0.67098 0.67963 0.68817 0.69260 0.70192 0.70997 0.72862 0.75141 0.76193 0.78212 0.81221 0.82521 0.85746 0.86212 0.89133 0.89853 0.91646 0.93953 0.94611 0.95064 0.95833 0.96859 0.98448 0.98698 0.99608 0.99646 1.00395 1.01061 1.01789 1.02315 1.05128 1.11051 1.11522 1.13325 1.13487 1.14458 1.17391 1.17884 1.18696 1.20044 1.21905 1.23980 1.24533 1.24861 1.27095 1.28816 1.30060 1.30917 1.35031 1.38760 1.39564 1.43196 1.46136 1.48647 1.50592 22.23744 22.44273 22.45409 22.49752 22.52919 22.55993 22.57012 22.57803 22.60952 22.63278 22.64446 22.65473 22.67729 22.69000 22.71340 22.72627 22.75443 22.75962 22.76974 22.78309 22.79392 22.80143 22.80898 22.82981 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 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 -0.034006 0.083126 -0.050188 0.269346 0.258228 0.513651 0.149753 0.178628 0.465477 0.445783 -0.796355 -0.499686 -0.472965 -0.411909 -0.442875 -0.475563 -0.385147 -0.404486 -0.270453 -0.463354 -0.277588 -0.276264 -0.261423 -0.254146 0.246515 0.242041 0.237020 0.230410 0.299231 0.241737 0.229986 0.287307 0.229165 0.245052 0.232697 0.231705 0.228928 0.230621 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 C C C C C C C C C C C C C C C C C C C C C C C C -0.034006 0.083126 -0.050188 0.269346 0.258228 0.513651 0.149753 0.178628 0.465477 0.445783 -0.549840 -0.257644 -0.235945 -0.181500 -0.143644 -0.233826 -0.155161 -0.117179 -0.041287 -0.218302 -0.044890 -0.044558 -0.032496 -0.023525 0.00000 -1.41410186e-02 2.36855500e-03 1.91800539e-02 4.39099169e+02 4.64880003e+00 3.40256796e+02 -7.39073889e+00 8.57303989e+00 1.04670043e+02 -3.6980 -0.0006 -0.0005 -0.0005 4.4237 10.7985 53.8577 77.5851 98.5056 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.8516 77.5838 98.5038 123.4655 148.5175 188.3064 227.2684 258.9003 265.5693 298.2974 305.8271 338.5329 362.8741 392.8535 406.6062 426.6911 444.4916 466.9402 491.8398 513.3950 527.5229 534.5603 554.1212 561.2141 596.9609 606.0254 617.2923 632.5163 644.2359 648.3270 706.1541 732.1995 747.7964 751.9322 761.6725 766.7397 772.3920 798.0113 819.5169 827.1361 844.6305 844.7759 862.0374 882.3078 907.8225 910.3902 925.1491 931.8672 954.6442 974.3027 976.0026 985.4219 988.3058 995.7601 1010.3901 1036.4450 1053.4467 1074.5234 1090.0953 1123.4542 1125.7032 1159.3764 1175.1027 1181.2414 1188.6096 1198.7823 1211.5721 1240.4647 1252.4049 1275.9974 1287.5434 1306.5646 1318.7318 1347.9926 1378.4746 1386.5528 1396.1352 1406.2768 1411.7245 1423.9153 1430.5034 1435.9158 1469.4111 1475.3512 1482.3501 1493.2175 1533.0361 1567.7716 1576.3766 1586.3320 1606.9347 1612.0918 1621.3314 1633.8671 3120.1741 3121.3466 3123.4715 3126.6633 3129.9911 3134.7763 3143.0040 3146.5030 3148.3996 3155.6400 3160.9327 3168.0843 3171.0613 3179.7494 5.0523 4.0071 4.9447 4.3161 4.8161 3.9222 4.4846 4.7902 4.5295 4.6639 6.3995 5.0970 5.4624 5.4929 4.6350 4.8722 3.8016 4.7124 3.4587 3.4749 4.7264 5.2434 5.5167 3.2824 3.2111 6.1122 6.7906 6.1174 4.4531 6.1937 2.7248 5.4067 2.6168 4.5120 1.5448 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