Gaussian 09 GINC-KIMIK2034 CBGUSER 000198595 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.24879999999985 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,14,13,15,16,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/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/rA:40NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s3;s2s4;s3;s4;s7;s8;s5;s6;s7s10;s8s9;s9s11;s10s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s5;s6;s1;s2;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4807.inp" -scrdir="/scratch/" chk=000198595.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198595 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 3 5 29 4 6 30 5 7 25 6 8 26 11 27 12 28 9 13 10 14 14 15 13 16 15 17 16 18 31 32 19 20 21 33 22 34 23 35 24 36 23 37 24 38 39 40 1.4977 1.498 1.0215 1.4977 1.498 1.0215 1.5318 1.4891 1.0996 1.5318 1.4891 1.0996 1.4889 1.0995 1.4889 1.0994 1.4136 1.398 1.4136 1.398 1.4046 1.478 1.4046 1.478 1.4135 1.4023 1.4135 1.4023 1.0925 1.0925 1.408 1.408 1.3954 1.0888 1.3954 1.0888 1.3945 1.0917 1.3945 1.0917 1.3988 1.0883 1.3988 1.0883 1.0886 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 4 6 1 1 5 5 7 2 2 6 6 8 1 1 3 3 11 2 2 4 4 12 3 3 9 4 4 10 7 7 14 8 8 13 5 5 15 6 6 16 7 7 10 8 8 9 9 9 11 10 10 12 11 11 21 12 12 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 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 29 29 30 30 7 25 7 25 25 8 26 8 26 26 11 27 11 27 27 12 28 12 28 28 9 13 13 10 14 14 14 15 15 13 16 16 15 17 17 16 18 18 10 31 31 9 32 32 11 19 19 12 20 20 21 33 33 22 34 34 23 35 35 24 36 36 23 37 37 24 38 38 21 39 39 22 40 40 114.7196 114.7511 114.7185 114.75 115.8721 119.881 118.2302 119.0977 113.9507 115.8721 119.8817 118.2299 119.098 113.9505 115.6549 119.9502 118.2838 119.1331 113.9868 115.6558 119.9507 118.2833 119.1335 113.9862 120.5253 118.8127 120.658 120.526 118.8123 120.6577 117.7941 121.2721 120.9307 117.7944 121.2717 120.9307 120.5994 118.8213 120.5781 120.6001 118.8208 120.5779 121.5478 119.1303 119.3165 121.5479 119.1308 119.3159 121.0861 120.7889 118.1224 121.086 120.7887 118.1228 120.2819 119.9303 119.7835 120.2819 119.9308 119.7831 121.1579 119.612 119.2292 121.1577 119.6121 119.2292 119.7364 120.1072 120.1557 119.7365 120.1069 120.1559 120.1223 119.9009 119.9765 120.1223 119.9007 119.9768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 29 30 30 30 30 7 7 25 25 1 1 5 5 25 25 8 8 26 26 2 2 6 6 26 26 1 1 3 3 27 27 2 2 4 4 28 28 3 3 13 13 3 3 9 9 4 4 14 14 4 4 10 10 7 7 15 15 7 7 14 14 8 8 16 16 8 8 13 13 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 16 9 9 11 11 10 10 12 12 11 11 33 33 12 12 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 5 5 4 4 6 6 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 7 25 11 27 8 26 12 28 11 27 11 27 9 13 9 13 9 13 12 28 12 28 10 14 10 14 10 14 15 17 15 17 15 17 16 18 16 18 16 18 14 15 14 15 10 31 10 31 13 16 13 16 9 32 9 32 8 32 8 32 11 19 11 19 7 31 7 31 12 20 12 20 9 19 9 19 21 33 21 33 10 20 10 20 22 34 22 34 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 21 39 21 39 22 40 22 40 19 39 19 39 20 40 20 40 145.2087 2.1737 -145.099 -2.232 145.2098 2.1744 -145.1007 -2.2328 0.2985 -145.6363 145.9986 0.0638 67.114 -113.6087 -0.2738 179.0036 -147.672 31.6053 0.2972 -145.6359 145.9966 0.0635 67.1079 -113.6129 -0.2794 178.9997 -147.6772 31.6019 -67.1937 113.1959 0.1101 -179.5003 147.7307 -31.8797 -67.1868 113.2026 0.1169 -179.4936 147.7363 -31.8742 179.2096 -0.1557 -0.0543 -179.4196 -179.254 1.5995 0.0224 -179.1242 179.2142 -0.1484 -0.0515 -179.4141 -179.2587 1.5939 0.0195 -179.128 0.0337 179.1796 179.4012 -1.4528 0.5862 179.9982 -178.7593 0.6528 0.0309 179.1759 179.3958 -1.4592 0.5845 179.9942 -178.7581 0.6516 -0.5501 -179.9773 179.0535 -0.3738 179.9184 -0.8362 0.3079 179.5533 -0.5556 -179.9807 179.048 -0.377 179.9209 -0.8332 0.3103 179.5562 -179.2226 1.1369 0.2064 -179.4341 -179.2185 1.1411 0.2083 -179.4321 -0.0644 179.6287 -179.3108 0.3822 -0.0644 179.6284 -179.3114 0.3814 0.03 -179.7838 179.6718 -0.142 0.0303 -179.7838 179.6721 -0.1421 -0.1038 179.7098 -179.7967 0.0169 -0.1051 179.7089 -179.7978 0.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13342 LenP2D= 42873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.97D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00894 0.01201 0.01279 0.01358 0.01487 0.01561 0.01565 0.01610 0.01643 0.01699 0.01809 0.01870 0.01875 0.01904 0.02004 0.02060 0.02071 0.02072 0.02079 0.02080 0.02094 0.02100 0.02101 0.02126 0.02127 0.02132 0.02140 0.02146 0.02149 0.02476 0.02556 0.02570 0.02571 0.02782 0.02786 0.05960 0.07207 0.10812 0.11498 0.11515 0.13149 0.15262 0.15996 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16004 0.16109 0.16186 0.16211 0.16559 0.17100 0.20343 0.21939 0.21999 0.22041 0.22572 0.22592 0.23072 0.23968 0.24002 0.24520 0.24687 0.24878 0.24892 0.25608 0.25625 0.26394 0.26985 0.28910 0.31839 0.32325 0.32445 0.32853 0.33090 0.33721 0.33730 0.33740 0.33743 0.34202 0.34525 0.34554 0.34619 0.34627 0.34956 0.34967 0.34973 0.34997 0.35008 0.35604 0.37558 0.38447 0.39873 0.40214 0.41309 0.41366 0.41769 0.42552 0.43975 0.44073 0.44098 0.44473 0.44915 0.45199 0.45750 0.45830 0.45866 0.46136 0.46328 0.47056 0.52397 RFO step: Lambda=-2.55506814D-07. 1 2 3 0.00126986 0.00000101 0.00000000 0.00000193 0.00000182 0.00000182 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.90770 2.90895 1.96912 2.90772 2.90895 1.96912 2.87285 2.81163 2.07388 2.87284 2.81163 2.07388 2.81219 2.07374 2.81219 2.07374 2.70481 2.66127 2.70481 2.66126 2.67985 2.81356 2.67985 2.81356 2.70553 2.67242 2.70553 2.67242 2.06925 2.06925 2.68961 2.68961 2.66424 2.07270 2.66424 2.07270 2.66163 2.06741 2.66163 2.06741 2.67289 2.06984 2.67289 2.06984 2.07032 2.07032 1.90795 1.90819 1.90794 1.90817 2.01906 2.03835 2.07044 2.05690 2.02338 2.01905 2.03834 2.07045 2.05690 2.02338 2.01891 2.03880 2.07219 2.05764 2.02184 2.01895 2.03878 2.07219 2.05764 2.02183 2.09807 2.08291 2.10221 2.09807 2.08291 2.10221 2.03734 2.10981 2.13460 2.03733 2.10981 2.13460 2.10116 2.08152 2.10043 2.10117 2.08151 2.10043 2.14183 2.04796 2.09330 2.14183 2.04796 2.09330 2.10164 2.12691 2.05288 2.10163 2.12691 2.05288 2.11323 2.07805 2.09166 2.11323 2.07805 2.09166 2.12383 2.09625 2.06307 2.12383 2.09625 2.06306 2.07865 2.10172 2.10278 2.07864 2.10172 2.10278 2.09641 2.09024 2.09650 2.09642 2.09023 2.09650 2.59568 0.11996 -2.59418 -0.12082 2.59569 0.11999 -2.59420 -0.12082 0.00127 -2.59045 2.59164 -0.00007 1.07749 -2.06371 -0.12347 3.01851 -2.72418 0.41780 0.00121 -2.59046 2.59160 -0.00007 1.07755 -2.06364 -0.12341 3.01858 -2.72414 0.41785 -1.08060 2.04778 0.11995 -3.03486 2.72264 -0.43216 -1.08063 2.04783 0.11994 -3.03479 2.72260 -0.43213 -3.07057 0.12749 0.07063 -3.01450 3.08698 -0.04005 -0.05422 3.10194 -3.07057 0.12750 0.07063 -3.01449 3.08698 -0.04005 -0.05422 3.10194 -0.01770 3.10896 3.06656 -0.08996 -0.00417 3.07227 -3.08609 -0.00965 -0.01770 3.10896 3.06656 -0.08997 -0.00425 3.07217 -3.08616 -0.00975 -0.12079 3.08325 3.03416 -0.04498 -3.08861 0.02930 0.03977 -3.12550 -0.12071 3.08335 3.03416 -0.04497 -3.08871 0.02924 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-0.00020 0.00007 0.00034 -0.00011 0.00031 -0.00042 0.00008 0.00034 -0.00011 0.00031 -0.00042 0.00027 -0.00021 -0.00006 0.00027 -0.00021 -0.00006 0.00011 -0.00018 0.00006 0.00011 -0.00019 0.00006 0.00026 -0.00026 0.00000 0.00026 -0.00026 0.00000 -0.00002 0.00013 -0.00011 -0.00002 0.00013 -0.00011 -0.00007 -0.00002 0.00007 -0.00007 -0.00002 0.00007 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00005 0.00007 -0.00003 -0.00005 0.00007 -0.00003 0.00022 0.00056 -0.00012 -0.00030 0.00020 0.00055 -0.00014 -0.00030 -0.00056 -0.00003 -0.00048 0.00006 0.00029 0.00098 0.00043 0.00112 0.00017 0.00085 -0.00058 -0.00003 -0.00048 0.00006 0.00030 0.00098 0.00044 0.00112 0.00017 0.00085 -0.00036 -0.00011 -0.00018 0.00008 -0.00048 -0.00023 -0.00035 -0.00010 -0.00016 0.00009 -0.00048 -0.00022 0.00017 0.00042 -0.00052 -0.00027 -0.00024 0.00001 0.00045 0.00069 0.00018 0.00043 -0.00052 -0.00026 -0.00024 0.00000 0.00044 0.00069 0.00008 -0.00017 -0.00018 -0.00043 -0.00119 -0.00164 -0.00092 -0.00137 0.00008 -0.00017 -0.00019 -0.00044 -0.00120 -0.00165 -0.00093 -0.00138 0.00104 0.00148 0.00079 0.00122 -0.00072 -0.00062 -0.00046 -0.00036 0.00105 0.00148 0.00080 0.00123 -0.00071 -0.00062 -0.00046 -0.00036 -0.00052 -0.00076 -0.00097 -0.00121 -0.00053 -0.00077 -0.00097 -0.00121 -0.00060 0.00003 -0.00070 -0.00007 -0.00061 0.00003 -0.00071 -0.00007 -0.00007 0.00006 0.00016 0.00030 -0.00007 0.00006 0.00016 0.00030 0.00087 0.00073 0.00024 0.00010 0.00087 0.00073 0.00024 0.00010 2.90793 2.90895 1.96919 2.90795 2.90896 1.96919 2.87250 2.81183 2.07384 2.87249 2.81182 2.07384 2.81243 2.07371 2.81243 2.07371 2.70468 2.66130 2.70468 2.66129 2.67987 2.81365 2.67987 2.81366 2.70531 2.67250 2.70532 2.67250 2.06923 2.06923 2.68966 2.68966 2.66423 2.07271 2.66424 2.07271 2.66159 2.06740 2.66159 2.06740 2.67295 2.06985 2.67295 2.06985 2.07033 2.07033 1.90788 1.90799 1.90787 1.90797 2.01871 2.03870 2.07034 2.05728 2.02318 2.01870 2.03870 2.07035 2.05728 2.02318 2.01898 2.03913 2.07208 2.05796 2.02143 2.01902 2.03912 2.07208 2.05795 2.02141 2.09834 2.08270 2.10215 2.09834 2.08270 2.10215 2.03744 2.10962 2.13466 2.03744 2.10962 2.13466 2.10142 2.08127 2.10043 2.10143 2.08126 2.10043 2.14182 2.04809 2.09319 2.14182 2.04809 2.09319 2.10157 2.12688 2.05295 2.10156 2.12690 2.05295 2.11323 2.07807 2.09164 2.11323 2.07807 2.09164 2.12384 2.09619 2.06311 2.12384 2.09619 2.06311 2.07866 2.10175 2.10274 2.07866 2.10175 2.10274 2.09637 2.09031 2.09647 2.09637 2.09030 2.09647 2.59589 0.12052 -2.59431 -0.12111 2.59590 0.12054 -2.59434 -0.12113 0.00070 -2.59047 2.59117 -0.00001 1.07779 -2.06273 -0.12304 3.01963 -2.72401 0.41865 0.00063 -2.59050 2.59112 -0.00001 1.07785 -2.06266 -0.12297 3.01970 -2.72397 0.41870 -1.08096 2.04767 0.11977 -3.03478 2.72216 -0.43239 -1.08098 2.04773 0.11978 -3.03470 2.72212 -0.43235 -3.07039 0.12792 0.07011 -3.01476 3.08674 -0.04004 -0.05378 3.10263 -3.07039 0.12793 0.07011 -3.01475 3.08673 -0.04005 -0.05378 3.10263 -0.01762 3.10880 3.06638 -0.09039 -0.00536 3.07064 -3.08702 -0.01102 -0.01761 3.10879 3.06637 -0.09041 -0.00545 3.07052 -3.08710 -0.01112 -0.11975 3.08473 3.03495 -0.04376 -3.08933 0.02869 0.03931 -3.12586 -0.11967 3.08483 3.03495 -0.04374 -3.08943 0.02862 0.03929 -3.12584 -3.06036 0.07140 0.01738 -3.13404 -3.06035 0.07140 0.01737 -3.13407 -0.00675 3.12571 -3.12459 0.00788 -0.00675 3.12572 -3.12462 0.00785 0.01441 -3.13621 -3.11753 0.01503 0.01441 -3.13621 -3.11752 0.01505 -0.01995 3.13070 3.13078 -0.00175 -0.01995 3.13070 3.13077 -0.00177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000019 0.007579 0.001270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.731499e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 3 5 29 4 6 30 5 7 25 6 8 26 11 27 12 28 9 13 10 14 14 15 13 16 15 17 16 18 31 32 19 20 21 33 22 34 23 35 24 36 23 37 24 38 39 40 1.5387 1.5393 1.042 1.5387 1.5394 1.042 1.5202 1.4878 1.0975 1.5202 1.4878 1.0975 1.4881 1.0974 1.4881 1.0974 1.4313 1.4083 1.4313 1.4083 1.4181 1.4889 1.4181 1.4889 1.4317 1.4142 1.4317 1.4142 1.095 1.095 1.4233 1.4233 1.4099 1.0968 1.4099 1.0968 1.4085 1.094 1.4085 1.094 1.4144 1.0953 1.4144 1.0953 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 5 4 6 1 1 5 5 7 2 2 6 6 8 1 1 3 3 11 2 2 4 4 12 3 3 9 4 4 10 7 7 14 8 8 13 5 5 15 6 6 16 7 7 10 8 8 9 9 9 11 10 10 12 11 11 21 12 12 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 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 29 29 30 30 7 25 7 25 25 8 26 8 26 26 11 27 11 27 27 12 28 12 28 28 9 13 13 10 14 14 14 15 15 13 16 16 15 17 17 16 18 18 10 31 31 9 32 32 11 19 19 12 20 20 21 33 33 22 34 34 23 35 35 24 36 36 23 37 37 24 38 38 21 39 39 22 40 40 109.3173 109.3313 109.3167 109.3299 115.6834 116.7889 118.6276 117.8519 115.9311 115.6832 116.7885 118.628 117.8519 115.9312 115.675 116.8144 118.7279 117.8943 115.8432 115.6773 116.8138 118.7278 117.8942 115.8422 120.2104 119.3419 120.4477 120.2103 119.3419 120.4478 116.7307 120.883 122.3035 116.7307 120.8832 122.3033 120.3877 119.2624 120.3456 120.3881 119.2619 120.3457 122.7181 117.3395 119.9371 122.7181 117.3394 119.9372 120.4152 121.8627 117.6216 120.4148 121.8632 117.6214 121.0791 119.0636 119.8435 121.0793 119.0635 119.8433 121.6864 120.1064 118.205 121.6865 120.1065 118.2048 119.0978 120.4196 120.4802 119.0974 120.4198 120.4804 120.1157 119.7618 120.1205 120.1158 119.7614 120.1207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 29 30 30 30 30 7 7 25 25 1 1 5 5 25 25 8 8 26 26 2 2 6 6 26 26 1 1 3 3 27 27 2 2 4 4 28 28 3 3 13 13 3 3 9 9 4 4 14 14 4 4 10 10 7 7 15 15 7 7 14 14 8 8 16 16 8 8 13 13 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 16 9 9 11 11 10 10 12 12 11 11 33 33 12 12 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 5 5 4 4 6 6 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 7 25 11 27 8 26 12 28 11 27 11 27 9 13 9 13 9 13 12 28 12 28 10 14 10 14 10 14 15 17 15 17 15 17 16 18 16 18 16 18 14 15 14 15 10 31 10 31 13 16 13 16 9 32 9 32 8 32 8 32 11 19 11 19 7 31 7 31 12 20 12 20 9 19 9 19 21 33 21 33 10 20 10 20 22 34 22 34 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 21 39 21 39 22 40 22 40 19 39 19 39 20 40 20 148.7214 6.8732 -148.6358 -6.9223 148.7223 6.8748 -148.6369 -6.9227 0.0725 -148.4218 148.4903 -0.004 61.7358 -118.2418 -7.0744 172.948 -156.0841 23.9383 0.0691 -148.4227 148.4877 -0.0041 61.7393 -118.238 -7.0709 172.9517 -156.0815 23.9412 -61.9137 117.3291 6.8725 -173.8847 155.996 -24.7612 -61.9155 117.332 6.8721 -173.8804 155.9934 -24.7591 -175.9304 7.3047 4.0469 -172.7179 176.8707 -2.2944 -3.1068 177.728 -175.9305 7.3052 4.0466 -172.7177 176.8708 -2.2948 -3.1065 177.7279 -1.0142 178.1305 175.7009 -5.1544 -0.239 176.0283 -176.8202 -0.553 -1.0139 178.1304 175.7007 -5.1551 -0.2435 176.0223 -176.8242 -0.5585 -6.9208 176.6571 173.8447 -2.5774 -176.9644 1.6789 2.2787 -179.078 -6.9163 176.663 173.8443 -2.5764 -176.9702 1.6752 2.2777 -179.0769 -175.3157 4.1346 1.0513 -179.4984 -175.3148 4.1349 1.0507 -179.4995 -0.3525 179.0882 -178.9853 0.4553 -0.3519 179.089 -178.9869 0.4541 0.8298 -179.6954 -178.6306 0.8442 0.8299 -179.6951 -178.63 0.845 -1.1929 179.3342 179.3668 -0.1062 -1.193 179.3339 179.3664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24879999999985 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,14,13,15,16,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/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/rA:40NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s3;s2s4;s3;s4;s7;s8;s5;s6;s7s10;s8s9;s9s11;s10s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s5;s6;s1;s2;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.199191 0.000000 1.497730 6.585156 0.000000 6.585179 1.497728 5.773288 0.000000 1.497958 7.532280 1.531762 6.651338 0.000000 7.532306 1.497955 6.651344 1.531769 7.735646 0.000000 2.531193 5.134090 1.489078 4.284512 2.592578 5.206762 0.000000 5.134122 2.531189 4.284514 1.489076 5.206760 2.592578 2.795845 0.000000 3.194630 4.766696 2.520697 3.792657 2.934591 5.038236 1.413600 2.445860 0.000000 4.766697 3.194588 3.792656 2.520705 5.038231 2.934600 2.445855 1.413600 2.853808 0.000000 2.528249 7.213262 2.593175 6.270424 1.488928 7.555112 2.941640 4.963325 2.517881 5.206908 0.000000 7.213282 2.528258 6.270418 2.593172 7.555100 1.488926 4.963313 2.941624 5.206899 2.517876 7.665039 0.000000 3.545561 4.489340 2.485655 3.789007 3.868435 4.339090 1.398037 2.413058 2.442993 1.404591 4.339551 3.796935 0.000000 4.489397 3.545585 3.789003 2.485648 4.339084 3.868433 2.413057 1.398037 1.404596 2.442990 3.796943 4.339534 2.781719 0.000000 3.192532 5.966779 2.937226 4.991414 2.521398 6.359272 2.520283 3.799073 1.477989 4.331751 1.413486 6.652504 3.801835 2.508276 0.000000 5.966787 3.192500 4.991415 2.937230 6.359267 2.521404 3.799067 2.520276 4.331749 1.477987 6.652512 1.413484 2.508271 3.801827 5.809657 0.000000 3.543339 8.383324 3.872947 7.436198 2.489261 8.794953 4.343843 6.218932 3.803603 6.575754 1.402295 9.002092 5.741652 4.953603 2.445616 8.032898 0.000000 8.383359 3.543391 7.436191 3.872943 8.794938 2.489253 6.218918 4.343827 6.575742 3.803596 9.002090 1.402295 4.953593 5.741634 8.032888 2.445612 10.356214 0.000000 4.486539 6.162286 4.345191 5.193444 3.795360 6.686114 3.800665 4.318651 2.509425 5.192525 2.420010 7.260054 4.952369 2.920695 1.407967 6.639335 2.790731 8.662061 0.000000 6.162284 4.486505 5.193444 4.345193 6.686107 3.795364 4.318641 3.800656 5.192519 2.509419 7.260060 2.420012 2.920685 4.952359 6.639332 1.407965 8.662069 2.790732 7.640296 0.000000 4.741391 8.507529 5.019427 7.558026 3.777642 9.016575 5.182682 6.534950 4.302909 7.156436 2.426270 9.441340 6.546649 5.164090 2.824999 8.634206 1.395353 10.831699 2.420571 9.433032 0.000000 8.507561 4.741426 7.558019 5.019424 9.016561 3.777637 6.534936 5.182667 7.156425 4.302901 9.441339 2.426270 5.164078 6.546632 8.634197 2.824993 10.831700 1.395354 9.433026 2.420569 11.458372 0.000000 5.123030 7.493314 5.206580 6.549531 4.284912 8.055931 4.961029 5.712992 3.794162 6.558827 2.796270 8.654223 6.212133 4.315106 2.441093 8.016050 2.416557 10.056139 1.394548 8.976763 1.398765 10.818075 0.000000 7.493330 5.123025 6.549530 5.206580 8.055923 4.284912 5.712981 4.961018 6.558819 3.794155 8.654227 2.796272 4.315096 6.212120 8.016045 2.441089 10.056145 2.416558 8.976761 1.394548 10.818080 1.398764 10.328439 0.000000 2.256808 7.108512 1.099571 6.284516 2.278923 6.979680 2.180774 4.819663 3.406064 4.068001 3.523493 6.399665 2.687315 4.552400 3.932788 5.045628 4.711604 7.440179 5.330766 4.982014 5.921343 7.383362 6.176079 6.259759 0.000000 7.108534 2.256811 6.284516 1.099568 6.979674 2.278928 4.819667 2.180766 4.067994 3.406082 6.399673 3.523483 4.552419 2.687286 5.045622 3.932797 7.440199 4.711579 4.982007 5.330773 7.383381 5.921324 6.259764 6.176074 6.850094 0.000000 2.257680 8.557659 2.279223 7.616815 1.099450 8.671988 3.521953 6.171722 3.928371 5.935256 2.180979 8.433097 4.705680 5.320903 3.406923 7.198984 2.691571 9.633730 4.561575 7.411948 4.062405 9.776041 4.824789 8.749441 2.601742 7.910370 0.000000 8.557687 2.257680 7.616826 2.279230 8.671993 1.099447 6.171733 3.521952 5.935261 3.928392 8.433118 2.180967 5.320926 4.705669 7.198992 3.406937 9.633761 2.691525 7.411956 4.561587 9.776071 4.062374 8.749458 4.824783 7.910382 2.601755 9.578929 0.000000 1.021507 8.015653 2.136878 7.464623 2.137441 8.313432 3.365574 6.008415 4.185317 5.483758 3.363104 7.862117 4.186718 5.464326 4.183501 6.554957 4.184114 8.947669 5.461880 6.553195 5.461682 8.930924 5.997740 7.818208 2.473096 8.044677 2.474933 9.351712 0.000000 8.015653 1.021509 7.464599 2.136866 8.313405 2.137427 6.008383 3.365568 5.483757 4.185278 7.862094 3.363110 5.464271 4.186741 6.554947 4.183470 8.947628 4.184167 6.553194 5.461847 8.930885 5.461719 7.818188 5.997736 8.044656 2.473088 9.351683 2.474920 8.860979 0.000000 3.701566 5.236316 2.670791 4.676231 4.192754 4.967881 2.152924 3.406828 3.425804 2.160817 4.969712 4.125140 1.092498 3.874093 4.671665 2.717691 6.354337 5.059178 5.913720 2.559135 7.301934 4.967527 7.110999 3.887268 2.470306 5.508122 4.883151 5.925239 4.095709 6.244477 0.000000 5.236395 3.701646 4.676221 2.670788 4.967866 4.192758 3.406825 2.152930 2.160814 3.425806 4.125135 4.969702 3.874094 1.092499 2.717684 4.671663 5.059174 6.354326 2.559131 5.913715 4.967524 7.301924 3.887264 7.110993 5.508088 2.470247 5.925196 4.883130 6.244555 4.095791 4.966443 0.000000 3.715641 9.332429 4.209341 8.401323 2.687706 9.712194 4.982753 7.121877 4.678116 7.336760 2.162266 9.814869 6.363635 5.917245 3.430399 8.760428 1.088765 11.138542 3.879460 9.261409 2.154455 11.516614 3.402955 10.648407 4.900994 8.456563 2.488747 10.575230 4.110917 9.937014 6.835552 6.103575 0.000000 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0.000000 3.177042 4.832096 2.530912 3.824698 2.942324 5.066410 1.431325 2.480564 0.000000 4.832117 3.177070 3.824700 2.530910 5.066410 2.942322 2.480564 1.431326 2.901142 0.000000 2.563047 7.320246 2.588541 6.326108 1.488148 7.595494 2.948380 5.012812 2.534726 5.251141 0.000000 7.320258 2.563081 6.326108 2.588533 7.595494 1.488146 5.012812 2.948378 5.251142 2.534723 7.708078 0.000000 3.624061 4.462091 2.500089 3.800845 3.871147 4.359981 1.408282 2.426052 2.464727 1.418114 4.351129 3.840107 0.000000 4.462074 3.624037 3.800847 2.500087 4.359983 3.871147 2.426052 1.408281 1.418115 2.464727 3.840108 4.351130 2.784712 0.000000 3.182322 6.088073 2.948730 5.044178 2.533746 6.398770 2.540298 3.848584 1.488871 4.386309 1.431704 6.699565 3.827226 2.546459 0.000000 6.088105 3.182390 5.044178 2.948733 6.398768 2.533751 3.848585 2.540303 4.386310 1.488873 6.699562 1.431704 2.546458 3.827229 5.867726 0.000000 3.622185 8.542654 3.877987 7.507357 2.504378 8.842100 4.358305 6.278768 3.829302 6.624740 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6.662176 4.314825 8.139639 5.009875 5.808575 3.841015 6.649386 2.827844 8.727158 6.265879 4.404478 2.472949 8.102278 2.434712 10.114487 1.408473 9.078644 1.414434 10.896461 0.000000 7.752569 5.150391 6.662191 5.238502 8.139642 4.314826 5.808586 5.009878 6.649389 3.841024 8.727152 2.827843 4.404491 6.265879 8.102275 2.472952 10.114481 2.434709 9.078643 1.408473 10.896455 1.414434 10.421544 0.000000 2.257015 7.085124 1.097451 6.361011 2.252658 7.053978 2.201396 4.889715 3.458495 4.118924 3.515167 6.477215 2.707483 4.612764 3.972524 5.104977 4.693881 7.522307 5.388178 5.057114 5.938472 7.482020 6.221828 6.348518 0.000000 7.085131 2.257017 6.361016 1.097450 7.053983 2.252653 4.889717 2.201396 4.118932 3.458488 6.477221 3.515151 4.612760 2.707493 5.104991 3.972513 7.522308 4.693848 5.057127 5.388156 7.482016 5.938436 6.348524 6.221794 7.014351 0.000000 2.257846 8.582126 2.253080 7.678670 1.097374 8.711377 3.513911 6.221608 3.966338 5.954547 2.200577 8.458873 4.686351 5.377605 3.459654 7.212689 2.710783 9.650661 4.626606 7.432296 4.111219 9.802745 4.891738 8.771198 2.546363 8.047892 0.000000 8.582128 2.257840 7.678673 2.253075 8.711382 1.097374 6.221612 3.513912 5.954555 3.966332 8.458881 2.200566 5.377602 4.686359 7.212704 3.459643 9.650670 2.710749 7.432318 4.626581 9.802756 4.111179 8.771219 4.891701 8.047893 2.546356 9.649674 0.000000 1.042014 7.944904 2.124647 7.445641 2.125405 8.340775 3.377946 6.020104 4.173709 5.544206 3.378447 7.978602 4.250133 5.448231 4.178646 6.676282 4.246877 9.122845 5.466636 6.773974 5.525690 9.184706 6.031547 8.089066 2.380926 8.036074 2.382266 9.393773 0.000000 7.944913 1.042013 7.445642 2.124646 8.340781 2.125390 6.020103 3.377946 5.544187 4.173732 7.978592 3.378463 5.448248 4.250109 6.676252 4.178700 9.122818 4.246904 6.773892 5.466730 9.184638 5.525764 8.088974 6.031645 8.036071 2.380917 9.393775 2.382234 8.793273 0.000000 3.802055 5.204832 2.660471 4.702348 4.165091 5.013948 2.144461 3.429729 3.437796 2.181733 4.952017 4.200877 1.095000 3.879194 4.679676 2.779270 6.335615 5.156754 5.948881 2.670472 7.314321 5.098730 7.142054 4.017606 2.429027 5.585575 4.806521 6.022226 4.176342 6.229662 0.000000 5.204807 3.802016 4.702351 2.660469 5.013952 4.165090 3.429729 2.144458 2.181734 3.437795 4.200880 4.952016 3.879194 1.095000 2.779273 4.679678 5.156749 6.335608 2.670459 5.948882 5.098712 7.314316 4.017587 7.142050 5.585582 2.429043 6.022233 4.806531 6.229638 4.176300 4.973903 0.000000 3.821978 9.474543 4.202468 8.465739 2.696084 9.750908 4.985761 7.174089 4.700989 7.372019 2.170238 9.843186 6.363860 5.970142 3.456165 8.790358 1.096824 11.154227 3.903676 9.305624 2.174799 11.548453 3.431038 10.687456 4.847962 8.540663 2.469309 10.590294 4.194856 10.100022 6.795654 6.200755 0.000000 9.474558 3.821998 8.465742 4.202445 9.750907 2.696069 7.174089 4.985751 7.372015 4.700985 9.843181 2.170236 5.970142 6.363852 8.790356 3.456165 11.154224 1.096824 9.305625 3.903673 11.548449 2.174798 10.687458 3.431035 8.540663 4.847924 10.590286 2.469270 10.100037 4.194854 6.200757 6.795641 11.973697 0.000000 5.223830 5.721936 5.020490 4.628260 4.713305 6.131893 4.199980 4.011158 2.777408 5.118053 3.442907 6.890227 5.143372 2.670826 2.187403 6.485494 3.900546 8.274422 1.094028 7.644447 3.424834 9.197986 2.153426 8.913127 6.025429 4.233246 5.594189 6.709782 6.248924 5.990842 6.177365 1.979620 4.997366 8.749109 0.000000 5.722043 5.223950 4.628275 5.020502 6.131895 4.713314 4.011172 4.199993 5.118060 2.777423 6.890222 3.442907 2.670842 5.143380 6.485493 2.187405 8.274417 3.900543 7.644447 1.094027 9.197979 3.424834 8.913126 2.153425 4.233225 6.025413 6.709753 5.594167 5.990959 6.249036 1.979641 6.177371 8.749106 4.997362 7.696946 0.000000 5.695805 9.791440 6.017449 8.708162 4.682660 10.149248 6.292556 7.704623 5.446807 8.328657 3.450655 10.586737 7.665207 6.323472 3.961153 9.797301 2.179720 11.958658 3.440959 10.598494 1.095313 12.605808 2.184495 11.972573 6.858030 8.471339 4.807213 10.829627 6.313772 10.194343 8.360709 6.109628 2.510279 12.615109 4.328020 10.255859 0.000000 9.791508 5.695896 8.708180 6.017439 10.149254 4.682657 7.704635 6.292555 8.328660 5.446814 10.586733 3.450658 6.323487 7.665204 9.797302 3.961160 11.958655 2.179722 10.598497 3.440962 12.605805 1.095313 11.972576 2.184497 8.471345 6.857987 10.829615 4.807168 10.194419 6.313847 6.109649 8.360700 12.615110 2.510280 10.255864 4.328020 13.684861 0.000000 6.205248 8.170770 6.304849 7.089621 5.410054 8.587391 5.975684 6.425522 4.715067 7.407932 3.923312 9.318543 7.167615 5.043015 3.458971 8.825704 3.431013 10.697447 2.171636 9.886239 2.180855 11.571753 1.095564 11.197208 7.294414 6.622711 5.970619 9.120894 7.092470 8.380750 8.093928 4.447889 4.341502 11.184663 2.469448 9.800651 2.519801 12.634404 0.000000 8.170867 6.205370 7.089633 6.304847 8.587388 5.410056 6.425530 5.975685 7.407930 4.715073 9.318529 3.923311 5.043026 7.167611 8.825695 3.458971 10.697433 3.431012 9.886232 2.171633 11.571740 2.180857 11.197201 1.095564 6.622698 7.294376 9.120862 5.970580 8.380862 7.092584 4.447906 8.093920 11.184652 4.341502 9.800646 2.469440 12.634392 2.519807 12.021399 0.000000 0.5990210 0.1330414 0.1129329 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= 260 260 260 261 261 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13321 LenP2D= 42653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.06D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 261 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -955.806968866454 -955.913973772800 -0.107004906346 -956.066216604936 -0.152242832136 -956.069284451233 -0.003067846297 -956.079432513001 -0.010148061768 -956.079614477128 -0.000181964127 -956.079655535216 -0.000041058088 -956.079839188437 -0.000183653221 -956.079839500120 -0.000000311683 -956.079839576754 -0.000000076634 -956.079839794970 -0.000000218216 -956.079839809219 -0.000000014249 -956.079839809591 -0.000000000372 -956.079839809673 -0.000000000083 -956.079839809661 0.000000000013 -956.079839810 15 9.521270307849e+02 -5.887126466377e+03 2.146257706630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35257615e-04 -1.86222366e-03 9.77919613e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000699153 0.005484806 -0.016314012 -0.000691597 -0.005420511 -0.016335978 0.000421150 0.001671300 0.007582501 -0.000420745 -0.001701878 0.007578051 0.000247320 0.001689345 0.007862187 -0.000255098 -0.001724377 0.007858661 -0.001807551 -0.010607350 0.001740178 0.001803413 0.010601477 0.001784533 -0.007370668 0.002277679 -0.001315467 0.007374773 -0.002268927 -0.001325577 0.000578260 -0.010661260 0.001918771 -0.000576156 0.010652900 0.001956745 -0.001087134 -0.002353638 0.000918296 0.001081793 0.002348230 0.000926860 0.006293343 -0.000203935 -0.001476998 -0.006295280 0.000209906 -0.001479894 -0.000950888 -0.003314081 0.001622806 0.000950958 0.003304360 0.001636035 0.003859560 0.006656468 -0.000570936 -0.003857208 -0.006654239 -0.000599051 -0.012091702 0.001232743 0.000071811 0.012091561 -0.001231425 0.000073952 -0.001446896 0.010048274 -0.000146463 0.001446163 -0.010048813 -0.000185194 -0.003558120 -0.002078871 -0.001815646 0.003558874 0.002088454 -0.001804854 0.002643872 -0.003062592 -0.001926496 -0.002641685 0.003072834 -0.001915499 -0.001829630 -0.011850212 0.000328621 0.001829411 0.011847814 0.000374214 -0.003490789 -0.001435756 0.000815613 0.003491437 0.001432364 0.000819233 -0.002487772 -0.004608854 0.000517742 0.002487228 0.004608645 0.000535712 -0.001953220 0.001974479 0.000189342 0.001952848 -0.001975142 0.000183057 -0.004985250 0.000955120 -0.000072606 0.004985784 -0.000955354 -0.000073226 -0.001658476 0.004475907 0.000039747 0.001658965 -0.004475890 0.000023226 0.016335978 0.004790860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -956.090021596532 -956.090092159479 -0.000070562946 -956.090088180934 0.000003978545 -956.090093594919 -0.000005413985 -956.090264118895 -0.000170523976 -956.090264634547 -0.000000515652 -956.090264609251 0.000000025296 -956.090264646527 -0.000000037276 -956.090264647953 -0.000000001426 -956.090264648123 -0.000000000170 -956.090264648116 0.000000000007 -956.090264648 11 9.512555683184e+02 -5.853185403518e+03 2.129732167067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.000030 -14.000030 -9.940056 -9.940051 -9.939810 -9.939808 -9.918737 -9.918734 -9.917744 -9.917734 -9.915497 -9.915494 -9.914853 -9.914842 -9.906292 -9.906287 -9.905946 -9.905944 -9.905516 -9.905515 -9.904682 -9.904680 -9.903823 -9.903810 -0.878377 -0.877766 -0.793560 -0.782046 -0.770446 -0.720269 -0.698755 -0.691966 -0.688309 -0.681655 -0.647272 -0.625355 -0.599867 -0.587374 -0.579262 -0.557038 -0.546255 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22.636055 22.653731 22.669674 22.673832 22.693395 22.711780 22.719139 22.758660 22.779399 22.790901 22.793532 22.799775 22.833857 31.465317 31.466148 22.048803 22.048824 15.955779 15.956282 15.955119 15.955317 15.953534 15.953763 15.952300 15.953360 15.953064 15.953391 15.951996 15.953183 15.954794 15.955336 15.955435 15.955515 15.954423 15.954576 15.953996 15.954130 15.951453 15.952907 1.661072 1.666879 1.519960 1.507364 1.501918 1.583996 1.596572 1.608530 1.612534 1.605768 1.697378 1.639774 1.686669 1.523435 1.461817 1.546648 1.446139 1.488783 1.481687 1.509404 1.135197 1.273153 1.106921 1.483698 1.140879 1.439369 1.361468 1.218084 1.366694 1.393734 1.346514 1.343560 1.345887 1.312347 1.433059 0.993042 1.332740 1.273831 1.037485 1.295491 1.347918 1.404763 1.362193 1.433316 1.450554 1.344296 1.293921 1.490078 1.518661 1.099912 1.185749 1.367357 1.311921 1.310921 1.685893 1.622313 1.331256 1.424235 1.429851 1.481250 1.463521 1.584715 1.534982 1.460589 1.283721 1.753256 1.510519 1.660255 1.328823 1.309336 1.499014 1.461800 1.211968 1.257210 1.407086 1.253885 1.151316 1.129309 1.785088 1.204930 1.267835 1.314687 1.698918 1.585670 1.508867 1.361826 1.486992 1.476764 1.363549 1.181369 1.503164 1.225938 1.369676 1.338247 1.310789 1.568897 1.177308 1.172977 1.134850 1.442473 1.504033 1.391908 1.336212 1.727702 1.739844 1.531943 1.423570 1.671865 1.625062 1.652429 1.816192 1.336837 1.847768 1.592168 1.570107 2.080684 1.625050 1.541950 1.319418 2.219573 1.729591 1.441701 1.844351 1.978282 2.014555 1.685954 1.822482 2.108402 2.273339 1.645818 1.767775 1.972386 1.751793 2.097251 1.684458 2.087877 1.974756 2.346938 2.020133 1.657261 2.251368 2.230606 2.117909 1.926867 2.105312 1.767094 1.905368 1.904300 1.760562 1.799802 2.169264 1.738986 2.057863 2.150763 2.267965 1.842087 1.821298 2.214720 2.098927 1.883913 2.067907 2.046981 3.253783 3.225108 2.147794 2.228391 3.445797 2.429361 2.229453 2.153685 2.509569 2.690994 2.353132 2.193700 2.296628 2.138803 2.393034 2.316728 2.293489 2.255699 2.028797 2.347188 2.523101 2.472710 3.002398 2.750307 2.884092 2.875031 2.876721 2.898088 2.863800 2.879869 2.954650 2.913109 2.868555 2.799438 2.986476 2.916997 2.856907 2.941994 2.853136 2.897614 2.838038 2.608084 2.736240 2.995335 3.057853 2.960574 2.994948 2.893930 2.924046 2.866252 2.755124 2.997183 3.052633 3.069667 3.162713 3.648816 2.924100 3.438366 2.942899 2.875623 2.877297 2.927923 57.413356 57.410107 57.408193 57.418152 57.414458 57.404471 57.404331 57.412201 57.408923 57.406486 57.408218 57.392222 57.397372 57.400525 57.398294 57.390892 57.401122 57.396155 57.392268 57.390147 57.390814 57.381808 80.073842 80.074109 9.512555683184D+02 PT2862.700S Fri Nov 3 11:15:14 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.379174 -0.379172 -0.440600 -0.440605 -0.439528 -0.439530 0.480432 0.480449 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0.73600 0.65609 0.86488 0.94088 0.82234 0.09377 0.25860 0.10202 1.17427 0.81402 0.73520 0.65857 0.88785 0.92778 0.81070 0.13975 0.20701 0.09890 1.17427 0.81402 0.73520 0.65857 0.88788 0.92754 0.81092 0.13975 0.20701 0.09891 1.17433 0.81372 0.75328 0.42284 0.92194 0.90565 0.77801 -0.14250 -0.32911 0.19387 1.17433 0.81372 0.75328 0.42284 0.92195 0.90571 0.77795 -0.14251 -0.32931 0.19408 1.17432 0.81370 0.74775 0.51177 0.90799 0.92228 0.77750 -0.10092 -0.19586 0.20791 1.17432 0.81370 0.74775 0.51177 0.90798 0.92232 0.77747 -0.10088 -0.19603 0.20805 1.17435 0.81379 0.75651 0.41443 0.91954 0.89971 0.78103 -0.16907 -0.23684 0.18847 1.17435 0.81379 0.75651 0.41444 0.91951 0.89980 0.78097 -0.16902 -0.23699 0.18855 1.17431 0.81382 0.74346 0.60932 0.92236 0.93872 0.77095 0.19501 0.23913 0.26533 1.17431 0.81382 0.74346 0.60932 0.92237 0.93871 0.77096 0.19501 0.23913 0.26532 1.17434 0.81374 0.75001 0.49695 0.90270 0.92274 0.77793 -0.11162 -0.14074 0.21319 1.17434 0.81374 0.75001 0.49695 0.90268 0.92279 0.77789 -0.11160 -0.14088 0.21332 1.17437 0.81399 0.75109 0.55997 0.91534 0.93380 0.76842 0.09780 0.17269 0.25501 1.17437 0.81399 0.75109 0.55998 0.91531 0.93384 0.76841 0.09783 0.17262 0.25506 1.17435 0.81398 0.75048 0.54987 0.92660 0.92879 0.76447 0.07681 0.13718 0.24681 1.17435 0.81398 0.75048 0.54987 0.92657 0.92882 0.76446 0.07684 0.13707 0.24688 1.17441 0.81413 0.75382 0.53999 0.93381 0.91329 0.75912 0.14251 -0.01944 0.24263 1.17441 0.81413 0.75382 0.54000 0.93378 0.91332 0.75912 0.14252 -0.01946 0.24265 1.17440 0.81409 0.75265 0.53847 0.91358 0.93449 0.75942 0.01469 0.11785 0.24141 1.17440 0.81409 0.75265 0.53847 0.91356 0.93454 0.75939 0.01472 0.11789 0.24133 0.51694 0.23955 0.51694 0.23955 0.51628 0.24271 0.51628 0.24271 0.50469 0.23343 0.50469 0.23343 0.51981 0.25332 0.51981 0.25332 0.51691 0.24472 0.51691 0.24472 0.52024 0.26119 0.52024 0.26119 0.51607 0.25536 0.51607 0.25536 0.51634 0.25685 0.51634 0.25685 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.369472 -0.369468 -0.462875 -0.462871 -0.454058 -0.454068 0.507970 0.507967 0.233556 0.233560 0.458082 0.458091 -0.672411 -0.672403 0.200766 0.200754 -0.442492 -0.442501 -0.369339 -0.369328 -0.254276 -0.254279 -0.261047 -0.261045 0.243509 0.243509 0.241015 0.241013 0.261889 0.261887 0.226871 0.226872 0.238371 0.238371 0.218562 0.218561 0.228567 0.228567 0.226811 0.226812 0.00000 -2.66394409e-04 -2.12196931e-03 1.07829335e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0007 -0.0054 2.7407 2.7408 -118.8648 -105.0972 -153.5782 8.1933 0.0253 0.0956 6.9819 20.7495 -27.7315 8.1933 0.0253 0.0956 -0.0422 0.0879 12.1051 0.0046 -0.0678 45.6036 0.0074 -0.0278 -6.6033 -2.2347 -8943.6904 -1804.4842 -414.6929 26.1086 -0.7320 118.8242 -0.9356 -1.3199 -1.6917 -1698.0117 -1949.5943 -433.2040 0.4751 -0.1299 11.5742 0 -956.0902646 7.736E-9 4.539E-5 5.1909013,15.4267672,-20.6176685,6.0915017,0.0188143,0.0710966 C01 [X(C22H16N2)] -0.0002664 -0.002122 1.0782933 @ -0.000001227 0.000075178 -0.000037507 0.000001765 -0.000075660 -0.000038235 -0.000122568 -0.000098449 0.000044436 0.000121922 0.000099365 0.000046016 0.000147419 -0.000120400 -0.000063086 -0.000147405 0.000119783 -0.000063386 -0.000039460 0.000070237 0.000049909 0.000040091 -0.000070569 0.000048989 0.000040802 -0.000003179 -0.000050403 -0.000040858 0.000003421 -0.000050688 0.000074641 0.000083979 0.000021493 -0.000074500 -0.000083966 0.000021438 0.000000317 -0.000007645 -0.000016062 -0.000000913 0.000007593 -0.000015989 -0.000075319 -0.000061660 -0.000019716 0.000075491 0.000062063 -0.000019164 -0.000005746 0.000000445 -0.000002032 0.000005589 -0.000000531 -0.000001919 -0.000007128 0.000010339 0.000008947 0.000007494 -0.000010563 0.000008922 -0.000046079 -0.000035446 -0.000013830 0.000046066 0.000035579 -0.000013934 0.000037017 0.000028158 0.000008704 -0.000037161 -0.000028380 0.000008747 0.000024235 0.000021941 0.000011699 -0.000024170 -0.000022118 0.000011373 -0.000016303 0.000028506 0.000020220 0.000016363 -0.000028611 0.000020031 -0.000009117 -0.000049927 0.000013352 0.000008564 0.000050083 0.000013360 0.000006368 -0.000005194 -0.000002419 -0.000006607 0.000005485 -0.000002328 -0.000005691 -0.000024565 0.000002569 0.000005794 0.000024584 0.000002591 0.000005034 -0.000001768 0.000022712 -0.000004749 0.000001828 0.000022929 -0.000008257 -0.000002757 -0.000005062 0.000008247 0.000002815 -0.000005028 -0.000008401 0.000005461 0.000006156 0.000008440 -0.000005456 0.000006195 292.24879999999985 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,14,13,15,16,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/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/rA:40NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s3;s2s4;s3;s4;s7;s8;s5;s6;s7s10;s8s9;s9s11;s10s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s5;s6;s1;s2;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000198595 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C22H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.24879999999985 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,14,13,15,16,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/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/rA:40NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s3;s2s4;s3;s4;s7;s8;s5;s6;s7s10;s8s9;s9s11;s10s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s5;s6;s1;s2;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1787.inp" -scrdir="/scratch/" chk=000198595-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 000198595 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000143 0.000046 0.015705 0.004515 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.713215e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1816.1074103023 272 640 272 81 81 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24879999999985 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,14,13,15,16,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/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/rA:40NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s3;s2s4;s3;s4;s7;s8;s5;s6;s7s10;s8s9;s9s11;s10s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s5;s6;s1;s2;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.130975 0.000000 1.538690 6.556952 0.000000 6.556955 1.538698 5.795423 0.000000 1.539350 7.549725 1.520249 6.680816 0.000000 7.549725 1.539351 6.680814 1.520244 7.761114 0.000000 2.562352 5.139596 1.487849 4.310770 2.586943 5.236342 0.000000 5.139599 2.562356 4.310771 1.487848 5.236343 2.586943 2.824739 0.000000 3.177042 4.832096 2.530911 3.824699 2.942324 5.066410 1.431325 2.480564 0.000000 4.832116 3.177071 3.824700 2.530910 5.066410 2.942322 2.480565 1.431326 2.901141 0.000000 2.563047 7.320246 2.588540 6.326108 1.488147 7.595494 2.948379 5.012811 2.534725 5.251140 0.000000 7.320258 2.563080 6.326108 2.588533 7.595494 1.488146 5.012813 2.948378 5.251142 2.534723 7.708077 0.000000 3.624061 4.462090 2.500088 3.800845 3.871147 4.359980 1.408282 2.426052 2.464727 1.418114 4.351129 3.840106 0.000000 4.462073 3.624038 3.800847 2.500088 4.359983 3.871148 2.426052 1.408281 1.418115 2.464727 3.840108 4.351130 2.784712 0.000000 3.182321 6.088074 2.948730 5.044178 2.533745 6.398770 2.540298 3.848584 1.488871 4.386308 1.431704 6.699565 3.827226 2.546459 0.000000 6.088105 3.182389 5.044178 2.948732 6.398768 2.533750 3.848585 2.540303 4.386309 1.488873 6.699562 1.431704 2.546458 3.827228 5.867726 0.000000 3.622185 8.542654 3.877987 7.507357 2.504378 8.842100 4.358304 6.278768 3.829302 6.624739 1.414183 9.042110 5.756407 5.010632 2.468906 8.078386 0.000000 8.542680 3.622231 7.507362 3.877972 8.842101 2.504370 6.278772 4.358300 6.624740 3.829302 9.042107 1.414183 5.010635 5.756403 8.078388 2.468907 10.385131 0.000000 4.479973 6.382011 4.371859 5.289863 3.815853 6.759672 3.844830 4.404146 2.545530 5.279012 2.442333 7.331701 5.004127 2.998084 1.423279 6.725247 2.806894 8.725313 0.000000 6.382087 4.480079 5.289874 4.371863 6.759673 3.815857 4.404156 3.844838 5.279016 2.545540 7.331696 2.442332 2.998095 5.004131 6.725246 1.423281 8.725309 2.806891 7.746710 0.000000 4.809789 8.744162 5.046842 7.665163 3.808898 9.094161 5.224729 6.625878 4.351880 7.236727 2.458877 9.505911 6.589879 5.251773 2.865846 8.708173 1.409854 10.880121 2.446134 9.520818 0.000000 8.744224 4.809879 7.665180 5.046836 9.094167 3.808897 6.625891 5.224732 7.236733 4.351888 9.505909 2.458881 5.251787 6.589880 8.708176 2.865854 10.880122 1.409855 9.520823 2.446137 11.524181 0.000000 5.150280 7.752487 5.238504 6.662176 4.314825 8.139639 5.009875 5.808575 3.841016 6.649386 2.827844 8.727158 6.265879 4.404477 2.472949 8.102277 2.434712 10.114487 1.408472 9.078644 1.414434 10.896461 0.000000 7.752569 5.150391 6.662191 5.238502 8.139642 4.314825 5.808587 5.009878 6.649389 3.841024 8.727152 2.827843 4.404491 6.265879 8.102275 2.472953 10.114481 2.434708 9.078644 1.408473 10.896455 1.414434 10.421544 0.000000 2.257014 7.085125 1.097451 6.361011 2.252658 7.053978 2.201396 4.889715 3.458495 4.118924 3.515167 6.477215 2.707483 4.612764 3.972524 5.104977 4.693881 7.522307 5.388178 5.057114 5.938472 7.482020 6.221828 6.348519 0.000000 7.085130 2.257016 6.361016 1.097450 7.053983 2.252653 4.889717 2.201395 4.118932 3.458488 6.477220 3.515151 4.612759 2.707493 5.104991 3.972512 7.522308 4.693848 5.057127 5.388156 7.482016 5.938436 6.348523 6.221793 7.014351 0.000000 2.257846 8.582126 2.253080 7.678670 1.097374 8.711377 3.513911 6.221609 3.966338 5.954546 2.200577 8.458873 4.686351 5.377605 3.459653 7.212689 2.710784 9.650661 4.626606 7.432296 4.111219 9.802746 4.891739 8.771199 2.546363 8.047892 0.000000 8.582129 2.257840 7.678674 2.253075 8.711382 1.097375 6.221613 3.513912 5.954555 3.966333 8.458881 2.200566 5.377602 4.686360 7.212705 3.459643 9.650670 2.710750 7.432318 4.626581 9.802756 4.111180 8.771219 4.891701 8.047893 2.546356 9.649675 0.000000 1.042013 7.944904 2.124647 7.445640 2.125406 8.340775 3.377946 6.020104 4.173708 5.544205 3.378447 7.978601 4.250133 5.448230 4.178646 6.676282 4.246877 9.122845 5.466636 6.773974 5.525690 9.184706 6.031547 8.089066 2.380926 8.036073 2.382266 9.393773 0.000000 7.944913 1.042014 7.445642 2.124647 8.340781 2.125390 6.020105 3.377947 5.544188 4.173732 7.978593 3.378463 5.448248 4.250110 6.676252 4.178700 9.122818 4.246904 6.773893 5.466730 9.184638 5.525764 8.088974 6.031645 8.036072 2.380917 9.393776 2.382235 8.793273 0.000000 3.802054 5.204831 2.660471 4.702347 4.165091 5.013947 2.144461 3.429729 3.437795 2.181732 4.952017 4.200877 1.095000 3.879194 4.679676 2.779269 6.335615 5.156753 5.948881 2.670472 7.314321 5.098729 7.142054 4.017606 2.429027 5.585575 4.806521 6.022225 4.176342 6.229662 0.000000 5.204808 3.802015 4.702351 2.660468 5.013952 4.165090 3.429730 2.144458 2.181734 3.437794 4.200881 4.952016 3.879194 1.095000 2.779274 4.679677 5.156749 6.335607 2.670460 5.948882 5.098712 7.314316 4.017587 7.142049 5.585583 2.429042 6.022233 4.806531 6.229638 4.176300 4.973903 0.000000 3.821979 9.474543 4.202467 8.465739 2.696083 9.750908 4.985760 7.174089 4.700990 7.372019 2.170238 9.843186 6.363860 5.970142 3.456165 8.790357 1.096824 11.154227 3.903676 9.305624 2.174800 11.548453 3.431039 10.687456 4.847962 8.540663 2.469309 10.590294 4.194856 10.100022 6.795654 6.200755 0.000000 9.474558 3.821998 8.465742 4.202445 9.750907 2.696069 7.174090 4.985751 7.372015 4.700985 9.843181 2.170237 5.970142 6.363852 8.790356 3.456165 11.154223 1.096824 9.305625 3.903673 11.548449 2.174799 10.687458 3.431035 8.540663 4.847923 10.590286 2.469270 10.100036 4.194854 6.200757 6.795640 11.973697 0.000000 5.223830 5.721936 5.020490 4.628260 4.713305 6.131894 4.199980 4.011158 2.777408 5.118052 3.442907 6.890227 5.143371 2.670825 2.187403 6.485494 3.900546 8.274422 1.094028 7.644448 3.424834 9.197986 2.153426 8.913127 6.025429 4.233246 5.594189 6.709782 6.248923 5.990842 6.177364 1.979621 4.997366 8.749109 0.000000 5.722042 5.223949 4.628275 5.020501 6.131896 4.713313 4.011172 4.199994 5.118060 2.777423 6.890221 3.442906 2.670842 5.143380 6.485493 2.187405 8.274417 3.900542 7.644447 1.094027 9.197979 3.424834 8.913126 2.153424 4.233225 6.025412 6.709753 5.594167 5.990959 6.249035 1.979641 6.177370 8.749106 4.997362 7.696946 0.000000 5.695806 9.791441 6.017450 8.708162 4.682660 10.149249 6.292556 7.704623 5.446807 8.328656 3.450655 10.586737 7.665207 6.323472 3.961153 9.797301 2.179720 11.958658 3.440959 10.598495 1.095313 12.605808 2.184495 11.972573 6.858031 8.471339 4.807213 10.829627 6.313772 10.194343 8.360710 6.109629 2.510280 12.615109 4.328020 10.255859 0.000000 9.791508 5.695895 8.708180 6.017439 10.149254 4.682657 7.704636 6.292556 8.328660 5.446815 10.586733 3.450658 6.323487 7.665205 9.797302 3.961161 11.958655 2.179722 10.598497 3.440962 12.605805 1.095313 11.972576 2.184497 8.471346 6.857987 10.829615 4.807168 10.194419 6.313847 6.109649 8.360700 12.615110 2.510280 10.255863 4.328020 13.684861 0.000000 6.205248 8.170770 6.304849 7.089621 5.410054 8.587392 5.975685 6.425522 4.715068 7.407932 3.923313 9.318543 7.167615 5.043015 3.458971 8.825703 3.431013 10.697448 2.171636 9.886239 2.180855 11.571754 1.095564 11.197208 7.294415 6.622712 5.970620 9.120895 7.092470 8.380751 8.093929 4.447889 4.341503 11.184663 2.469448 9.800652 2.519801 12.634404 0.000000 8.170866 6.205370 7.089633 6.304847 8.587388 5.410055 6.425530 5.975686 7.407930 4.715073 9.318529 3.923311 5.043026 7.167612 8.825695 3.458972 10.697433 3.431012 9.886232 2.171632 11.571740 2.180857 11.197201 1.095564 6.622699 7.294376 9.120862 5.970580 8.380862 7.092584 4.447906 8.093920 11.184652 4.341503 9.800647 2.469440 12.634393 2.519807 12.021400 0.000000 C22H16N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24879999999985 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,14,13,15,16,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/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/rA:40NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s3;s2s4;s3;s4;s7;s8;s5;s6;s7s10;s8s9;s9s11;s10s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s5;s6;s1;s2;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5990210 0.1330414 0.1129329 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= 15576 NPrTT= 80752 LenC2= 13321 LenP2D= 42653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.06D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 261 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -955.838843129013 -955.937255177685 -0.098412048672 -956.075157762095 -0.137902584410 -956.076670320559 -0.001512558464 -956.089958110921 -0.013287790362 -956.090073034344 -0.000114923423 -956.090124572972 -0.000051538628 -956.090249758177 -0.000125185204 -956.090249841931 -0.000000083754 -956.090250133504 -0.000000291573 -956.090250244913 -0.000000111409 -956.090250267226 -0.000000022313 -956.090250267660 -0.000000000434 -956.090250267730 -0.000000000070 -956.090250267711 0.000000000019 -956.090250268 15 9.512556197158e+02 -5.853185508008e+03 2.129732227722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447790. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 1.30D+03 2.90D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.39D+02 3.15D+00. 120 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 9.44D-01 7.99D-02. 120 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 4.83D-04 1.44D-03. 97 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 9.30D-08 1.75D-05. 11 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.89D-11 3.85D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 4.44D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 591 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 456.338 17.283 261.860 0.000 0.001 118.355 824.343 35.090 561.727 -0.002 0.004 208.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4520.700S Fri Nov 3 11:34:21 2017 -14.00003 -14.00003 -9.94006 -9.94005 -9.93981 -9.93981 -9.91874 -9.91873 -9.91774 -9.91773 -9.91550 -9.91549 -9.91485 -9.91484 -9.90629 -9.90629 -9.90595 -9.90594 -9.90552 -9.90551 -9.90468 -9.90468 -9.90382 -9.90381 -0.87838 -0.87777 -0.79356 -0.78205 -0.77045 -0.72027 -0.69875 -0.69197 -0.68831 -0.68166 -0.64727 -0.62535 -0.59987 -0.58737 -0.57926 -0.55704 -0.54626 -0.54464 -0.52259 -0.51391 -0.48169 -0.48040 -0.47185 -0.46954 -0.45459 -0.43287 -0.42041 -0.41643 -0.40233 -0.39862 -0.38969 -0.38823 -0.37832 -0.37190 -0.37180 -0.35662 -0.34897 -0.34362 -0.34204 -0.32907 -0.32588 -0.32539 -0.31656 -0.30669 -0.29903 -0.29748 -0.29236 -0.28343 -0.28035 -0.26419 -0.22764 -0.22460 -0.21891 -0.21634 -0.20005 -0.19752 -0.18452 -0.07908 -0.04831 -0.04036 -0.03635 -0.03447 0.00923 0.05011 0.06063 0.07169 0.07590 0.07886 0.08803 0.09003 0.09642 0.10173 0.10714 0.10911 0.11843 0.11880 0.13100 0.13469 0.13588 0.14410 0.14694 0.15064 0.15919 0.17772 0.18106 0.18720 0.19219 0.19710 0.20206 0.21020 0.21315 0.21439 0.22227 0.22972 0.23071 0.23599 0.24503 0.24886 0.25370 0.26485 0.26747 0.27223 0.28217 0.28548 0.29016 0.29383 0.30441 0.30948 0.31571 0.31705 0.31845 0.32838 0.33013 0.33381 0.33919 0.34469 0.34673 0.35394 0.35535 0.35868 0.36006 0.36583 0.36643 0.36690 0.37319 0.37349 0.37759 0.38461 0.38952 0.39184 0.39341 0.40249 0.40843 0.41314 0.41750 0.41760 0.42142 0.42289 0.42955 0.44364 0.44988 0.45534 0.46126 0.46847 0.48275 0.48877 0.48956 0.49979 0.50679 0.51937 0.52164 0.52947 0.53118 0.53576 0.55859 0.56438 0.56656 0.58082 0.58483 0.59902 0.60531 0.61349 0.61556 0.62845 0.63108 0.63412 0.65773 0.65780 0.67412 0.68171 0.68572 0.69528 0.70601 0.73563 0.74288 0.76187 0.77343 0.80008 0.80925 0.81595 0.84905 0.87560 0.89563 0.90433 0.92717 0.92830 0.93445 0.96047 0.96701 0.97875 0.98381 0.99045 0.99612 1.00562 1.01011 1.01073 1.02170 1.03350 1.05141 1.06534 1.09525 1.10340 1.14362 1.15702 1.15874 1.17079 1.20836 1.21386 1.23667 1.24389 1.25771 1.26337 1.27219 1.29231 1.31482 1.34467 1.37640 1.37774 1.39533 1.39798 1.43429 1.44310 1.50416 1.52771 22.26491 22.41034 22.47754 22.50685 22.57331 22.57714 22.58308 22.60437 22.61150 22.63606 22.65373 22.66967 22.67383 22.69339 22.71178 22.71914 22.75866 22.77940 22.79090 22.79353 22.79977 22.83386 31.46532 31.46615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.369481 -0.369476 -0.462871 -0.462862 -0.454053 -0.454062 0.507987 0.507982 0.233514 0.233521 0.458107 0.458107 -0.672390 -0.672376 0.200754 0.200745 -0.442508 -0.442513 -0.369332 -0.369327 -0.254276 -0.254280 -0.261046 -0.261042 0.243506 0.243505 0.241013 0.241011 0.261889 0.261888 0.226872 0.226872 0.238373 0.238373 0.218563 0.218563 0.228566 0.228567 0.226810 0.226809 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 N N C C C C C C C C C C C C C C C C C C C C C C -0.107592 -0.107589 -0.219365 -0.219357 -0.213039 -0.213051 0.507987 0.507982 0.233514 0.233521 0.458107 0.458107 -0.445519 -0.445504 0.200754 0.200745 -0.204135 -0.204141 -0.150769 -0.150764 -0.025711 -0.025713 -0.034237 -0.034233 0.00000 -6.64987060e-06 -5.04879140e-05 -1.07831796e+00 4.56337802e+02 1.72834575e+01 2.61860399e+02 -3.26139346e-04 8.64636657e-04 1.18355280e+02 -7.3967 -1.4074 0.0000 0.0003 0.0005 3.1831 30.3818 48.4800 86.2329 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3420 48.4795 86.2275 111.2983 118.5864 127.3943 170.1673 183.8237 214.3344 261.1104 280.8025 319.1571 340.7779 346.9268 381.7617 406.9077 433.1053 436.2385 459.2181 473.8221 489.3493 498.4256 527.6834 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