Gaussian 09 GINC-KIMIK2063 CBGUSER 000225066 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.18609999999984 0 1 AuxInfo=1/0/N:20,17,19,21,16,14,11,9,7,8,10,12,13,15,18,4,3,5,6,1,2/CRV:11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:45O1O1NN2NNCCCC3CC3C3CC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s4s8;s9;s3;s4s5s12;s11;s1s6s12;s14;s3;s2s5s6;s5;s16;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s14;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2872.inp" -scrdir="/scratch/" chk=000225066.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225066 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 15 18 10 12 17 10 13 13 18 19 15 18 21 8 9 22 23 10 24 25 11 26 27 14 28 29 13 15 16 30 31 20 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.2171 1.2168 1.3913 1.4077 1.4639 1.3817 1.387 1.3934 1.429 1.4828 1.4385 1.4284 1.4893 1.5361 1.5337 1.1095 1.1085 1.4883 1.1172 1.1111 1.5339 1.1079 1.1087 1.5346 1.1071 1.107 1.4231 1.4415 1.5352 1.1073 1.1071 1.527 1.1076 1.1076 1.1149 1.1074 1.1051 1.1047 1.1069 1.1046 1.096 1.0961 1.0957 1.1037 1.1037 1.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 10 10 12 10 13 13 18 15 15 18 8 8 8 9 9 22 7 7 7 10 10 24 7 7 7 11 11 26 3 3 4 9 9 9 14 14 28 3 3 13 4 4 5 11 11 11 16 16 30 1 1 6 14 14 14 20 20 32 3 3 3 34 34 35 2 2 5 5 5 5 37 37 38 16 16 16 40 40 41 6 6 6 43 43 44 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 17 17 13 18 19 19 18 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 4 8 8 14 28 29 28 29 29 13 15 15 5 12 12 16 30 31 30 31 31 6 12 12 20 32 33 32 33 33 34 35 36 35 36 36 5 6 6 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 107.1549 128.4707 124.3744 105.2644 119.8748 120.2522 119.873 126.214 118.3798 115.4061 112.0658 110.1149 108.8502 109.9726 109.817 105.8229 112.7881 109.6597 110.1786 108.6519 109.9279 105.3552 111.4583 109.9315 109.9541 110.0574 110.0879 105.1666 111.3766 124.7702 123.8512 111.2586 110.0076 110.0179 109.7879 109.7419 105.8864 105.5685 130.3717 124.0586 128.8635 110.635 120.5016 111.5031 109.9698 110.0019 109.784 109.7919 105.6234 120.2227 127.8173 111.9598 111.6596 109.8856 109.8985 109.675 109.6909 105.8664 110.3881 110.6854 110.9575 108.342 107.4442 108.9241 120.6419 121.9691 117.389 110.1863 110.1432 110.1798 108.9869 108.3026 109.0009 111.6442 111.6246 111.2041 107.3322 107.4118 107.3902 110.3804 110.3639 109.8985 108.2561 108.9434 108.9559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 17 17 10 10 17 17 10 10 10 12 12 12 13 13 10 10 18 18 19 19 13 13 19 19 13 13 13 18 18 18 18 18 21 21 15 15 21 21 15 15 15 18 18 18 9 9 9 22 22 22 23 23 23 8 8 8 22 22 22 23 23 23 7 7 24 24 25 25 7 7 7 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 3 3 15 15 3 3 13 13 11 11 11 30 30 30 31 31 31 14 14 14 32 32 32 33 33 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 10 10 10 10 12 12 12 12 17 17 17 17 17 17 10 10 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 15 15 15 15 18 18 18 18 21 21 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 4 8 4 8 13 15 13 15 34 35 36 34 35 36 3 8 5 12 4 12 4 12 2 6 2 6 37 38 39 37 38 39 1 12 1 12 2 5 2 5 43 44 45 43 44 45 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 3 4 3 4 3 4 14 28 29 14 28 29 14 28 29 16 30 31 16 30 31 16 30 31 4 5 4 5 1 6 1 6 20 32 33 20 32 33 20 32 33 40 41 42 40 41 42 40 41 42 0.256 179.7597 -179.7835 -0.2797 -0.2468 179.3702 179.7905 -0.5924 -170.1546 -50.2086 70.8449 9.7998 129.7458 -109.2007 -0.1515 -179.6607 -179.9979 -0.0113 179.8814 -0.104 -0.1927 179.8219 179.9061 -0.1557 -0.0201 179.9181 -59.8137 179.9156 59.6317 120.1121 -0.1586 -120.4425 -179.5763 0.287 0.2908 -179.8459 179.9896 0.0522 0.119 -179.8183 -120.0677 120.3049 0.1161 59.8136 -59.8139 179.9974 64.9323 -56.2966 -171.8197 -57.8174 -179.0462 65.4307 -173.4037 65.3674 -50.1557 179.4251 57.1139 -58.2093 -57.7447 179.9441 64.6209 58.3171 -63.9941 -179.3173 66.2777 -114.2788 -171.9225 7.5211 -57.1095 122.3341 179.8432 -58.2694 58.0069 -57.9181 63.9693 -179.7544 57.5546 179.442 -64.2817 179.9301 -58.049 57.8768 57.9152 179.9361 -64.1381 -58.0734 63.9475 179.8734 0.1628 -179.8493 -179.485 0.5028 -0.2656 179.8839 179.2891 -0.5614 179.9545 58.0247 -58.0866 57.8264 -64.1035 179.7852 -57.8711 -179.801 64.0877 60.123 -60.0151 -179.9257 -177.8259 62.036 -57.8746 -61.9553 177.9066 57.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 12760 LenP2D= 39493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.14D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00264 0.00301 0.00309 0.00326 0.00388 0.00409 0.00512 0.00580 0.00803 0.01000 0.01121 0.01166 0.01276 0.01431 0.01474 0.01613 0.01727 0.01792 0.03405 0.03411 0.03436 0.03472 0.03482 0.03980 0.04263 0.04294 0.04529 0.04769 0.04773 0.04784 0.04806 0.04849 0.05485 0.05497 0.05557 0.07326 0.07384 0.07436 0.07581 0.07611 0.07687 0.08364 0.08400 0.08405 0.08441 0.08487 0.09582 0.12228 0.12252 0.12259 0.12270 0.12289 0.13129 0.15358 0.15973 0.15999 0.16000 0.16000 0.16002 0.16007 0.16029 0.16033 0.16047 0.16090 0.16357 0.21404 0.21762 0.21896 0.21908 0.21962 0.22637 0.23658 0.24090 0.24961 0.24998 0.25000 0.25001 0.25031 0.25088 0.25559 0.25880 0.28079 0.28957 0.29014 0.29056 0.29236 0.29722 0.30331 0.31890 0.32171 0.32461 0.32699 0.32750 0.32762 0.32829 0.32855 0.32864 0.32891 0.32907 0.32915 0.32928 0.32955 0.32981 0.33049 0.33134 0.33171 0.33185 0.33275 0.33283 0.33870 0.34123 0.34149 0.34277 0.34607 0.34829 0.35944 0.37023 0.37912 0.39019 0.39938 0.41229 0.42182 0.45362 0.45848 0.47435 0.48210 0.76072 0.96929 RFO step: Lambda=-1.01979816D-07. 1 2 0.00112633 0.00000046 0.00000059 0.00000052 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 A79 A80 A81 A82 A83 A84 A85 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 2.40691 2.38938 2.63261 2.65761 2.78612 2.58573 2.61862 2.62147 2.67324 2.78785 2.72149 2.69465 2.79885 2.94816 2.91805 2.09640 2.09478 2.83405 2.08680 2.09243 2.92013 2.09687 2.09319 2.92033 2.09877 2.09872 2.65302 2.71843 2.92121 2.09784 2.09794 2.91771 2.09635 2.09647 2.08073 2.08434 2.08690 2.08399 2.07791 2.08426 2.09101 2.09092 2.08933 2.08302 2.08276 2.07815 1.86586 2.22639 2.19042 1.82440 2.09056 2.10276 2.08987 2.21837 2.05388 2.01092 1.98098 1.91658 1.88373 1.91126 1.90925 1.85783 1.98713 1.90149 1.90805 1.87318 1.91475 1.87581 1.96888 1.90424 1.91422 1.91025 1.91329 1.84909 1.94947 2.15719 2.17632 1.97429 1.91113 1.90803 1.90647 1.90577 1.85430 1.83489 2.29404 2.15425 2.20638 1.95015 2.12665 1.97845 1.90753 1.90859 1.90577 1.90594 1.85339 2.12590 2.21423 1.94305 1.97187 1.90481 1.90578 1.91181 1.91153 1.85432 1.88441 1.92931 1.92957 1.91148 1.90396 1.90482 2.13456 2.11514 2.03348 1.92057 1.87741 1.92138 1.92524 1.89482 1.92460 1.93729 1.93716 1.94657 1.87777 1.88114 1.88110 1.92135 1.92090 1.87233 1.88882 1.92981 1.93095 -0.00120 -3.12190 -3.10959 0.05289 0.00194 3.13754 3.11121 -0.03638 -3.09902 -1.00849 1.10265 0.08160 2.17212 -1.99992 -0.00009 3.12034 -3.13959 0.00138 3.13846 -0.00246 -0.00235 3.13991 -3.13936 0.00160 0.00146 -3.14076 -1.03690 -3.13477 1.05086 2.10547 0.00760 -2.08995 -3.13859 0.00112 0.00006 3.13976 3.13993 -0.00104 0.00122 -3.13975 -2.09072 2.11192 0.01004 1.04827 -1.03227 -3.13415 1.15366 -0.93619 -2.98142 -0.99197 -3.08182 1.15614 -3.01041 1.18292 -0.86231 -3.13495 1.02127 -0.99692 -0.98640 -3.11337 1.15163 1.04347 -1.08350 -3.10169 1.46841 -1.64957 -2.70899 0.45621 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2.08427 2.09097 2.09087 2.08929 2.08301 2.08276 2.07814 1.86585 2.22646 2.19033 1.82430 2.09052 2.10278 2.08989 2.21815 2.05398 2.01105 1.98117 1.91666 1.88362 1.91125 1.90915 1.85777 1.98708 1.90160 1.90803 1.87320 1.91471 1.87578 1.96877 1.90427 1.91425 1.91028 1.91332 1.84910 1.94955 2.15719 2.17624 1.97432 1.91114 1.90803 1.90647 1.90577 1.85426 1.83492 2.29405 2.15420 2.20648 1.95015 2.12656 1.97839 1.90756 1.90864 1.90580 1.90592 1.85336 2.12587 2.21406 1.94326 1.97185 1.90482 1.90579 1.91182 1.91153 1.85432 1.88435 1.92933 1.92944 1.91147 1.90409 1.90489 2.13443 2.11506 2.03369 1.92047 1.87738 1.92135 1.92535 1.89485 1.92462 1.93727 1.93715 1.94659 1.87777 1.88115 1.88111 1.92126 1.92082 1.87226 1.88880 1.92994 1.93106 -0.00164 -3.12211 -3.10895 0.05377 0.00276 3.13814 3.11097 -0.03684 -3.10059 -1.01011 1.10104 0.08130 2.17178 -2.00025 -0.00023 3.11996 -3.13944 0.00207 3.13911 -0.00240 -0.00181 3.13987 -3.13929 0.00169 0.00164 -3.14057 -1.03601 -3.13393 1.05171 2.10625 0.00834 -2.08921 -3.13864 0.00103 -0.00001 3.13966 3.13987 -0.00111 0.00118 -3.13980 -2.09095 2.11182 0.00988 1.04803 -1.03239 -3.13432 1.15347 -0.93646 -2.98172 -0.99235 -3.08227 1.15566 -3.01070 1.18256 -0.86269 -3.13475 1.02149 -0.99674 -0.98597 -3.11291 1.15204 1.04376 -1.08319 -3.10142 1.46700 -1.65072 -2.71027 0.45520 -0.67735 2.48811 -3.13420 -1.00343 1.02137 -1.01065 1.12011 -3.13827 1.01046 3.14122 -1.11716 -3.13421 -1.00411 1.01795 1.01560 -3.13749 -1.11543 -1.00533 1.12477 -3.13635 -0.00307 3.13845 -3.13907 0.00244 0.00352 -3.13602 3.13793 -0.00162 3.14123 1.00984 -1.01026 1.01015 -1.12123 -3.14133 -1.00942 -3.14080 1.12228 1.04471 -1.04269 -3.14051 -3.11102 1.08477 -1.01306 -1.08377 3.11202 1.01419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000014 0.004419 0.001126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.969692e-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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 15 18 10 12 17 10 13 13 18 19 15 18 21 8 9 22 23 10 24 25 11 26 27 14 28 29 13 15 16 30 31 20 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.2737 1.2644 1.3931 1.4063 1.4744 1.3683 1.3857 1.3872 1.4146 1.4753 1.4402 1.4259 1.4811 1.5601 1.5442 1.1094 1.1085 1.4997 1.1043 1.1073 1.5453 1.1096 1.1077 1.5454 1.1106 1.1106 1.4039 1.4385 1.5458 1.1101 1.1102 1.544 1.1093 1.1094 1.1011 1.103 1.1043 1.1028 1.0996 1.1029 1.1065 1.1065 1.1056 1.1023 1.1021 1.0997 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 10 10 12 10 13 13 18 15 15 18 8 8 8 9 9 22 7 7 7 10 10 24 7 7 7 11 11 26 3 3 4 9 9 9 14 14 28 3 3 13 4 4 5 11 11 11 16 16 30 1 1 6 14 14 14 20 20 32 3 3 3 34 34 35 2 2 5 5 5 5 37 37 38 16 16 16 40 40 41 6 6 6 43 43 44 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 17 17 13 18 19 19 18 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 4 8 8 14 28 29 28 29 29 13 15 15 5 12 12 16 30 31 30 31 31 6 12 12 20 32 33 32 33 33 34 35 36 35 36 36 5 6 6 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 106.906 127.5627 125.5019 104.5305 119.7803 120.4792 119.7405 127.1034 117.6789 115.2175 113.5017 109.8118 107.9296 109.5073 109.3922 106.446 113.8541 108.9473 109.323 107.3251 109.7072 107.4758 112.8082 109.1047 109.6765 109.4495 109.6237 105.9451 111.6963 123.5977 124.6942 113.1182 109.4999 109.3223 109.2325 109.1924 106.2434 105.1314 131.4386 123.4292 126.4162 111.7356 121.8481 113.357 109.2936 109.3542 109.1926 109.2021 106.1912 121.8052 126.8659 111.3288 112.9799 109.1374 109.1932 109.5386 109.5226 106.2449 107.9688 110.5415 110.5562 109.52 109.0891 109.1381 122.3016 121.1885 116.5099 110.0404 107.5679 110.0868 110.3082 108.5654 110.2716 110.9984 110.9913 111.5304 107.5883 107.7814 107.7789 110.0852 110.0595 107.2764 108.2212 110.5702 110.6352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 17 17 10 10 17 17 10 10 10 12 12 12 13 13 10 10 18 18 19 19 13 13 19 19 13 13 13 18 18 18 18 18 21 21 15 15 21 21 15 15 15 18 18 18 9 9 9 22 22 22 23 23 23 8 8 8 22 22 22 23 23 23 7 7 24 24 25 25 7 7 7 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 3 3 15 15 3 3 13 13 11 11 11 30 30 30 31 31 31 14 14 14 32 32 32 33 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 10 10 10 10 12 12 12 12 17 17 17 17 17 17 10 10 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 15 15 15 15 18 18 18 18 21 21 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 4 8 4 8 13 15 13 15 34 35 36 34 35 36 3 8 5 12 4 12 4 12 2 6 2 6 37 38 39 37 38 39 1 12 1 12 2 5 2 5 43 44 45 43 44 45 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 3 4 3 4 3 4 14 28 29 14 28 29 14 28 29 16 30 31 16 30 31 16 30 31 4 5 4 5 1 6 1 6 20 32 33 20 32 33 20 32 33 40 41 42 40 41 42 40 41 -0.0688 -178.8718 -178.1667 3.0303 0.1111 179.7679 178.259 -2.0842 -177.5605 -57.7823 63.1773 4.6751 124.4534 -114.5871 -0.005 178.7823 -179.8854 0.0793 179.8207 -0.1408 -0.1348 179.9037 -179.872 0.0916 0.0838 -179.9526 -59.4101 -179.6088 60.2101 120.6343 0.4357 -119.7454 -179.828 0.064 0.0032 179.8952 179.9046 -0.0595 0.0698 -179.8943 -119.7896 121.0042 0.5754 60.0617 -59.1445 -179.5733 66.1001 -53.6395 -170.8227 -56.8355 -176.5751 66.2417 -172.4839 67.7765 -49.4067 -179.6196 58.5143 -57.1195 -56.5166 -178.3828 65.9835 59.7864 -62.0798 -177.7136 84.1336 -94.5137 -155.2136 26.1391 -38.7337 142.6191 -179.616 -57.5339 58.4818 -57.9446 64.1376 -179.8468 57.8544 179.9365 -64.0478 -179.6009 -57.5566 58.2985 58.1674 -179.7882 -63.9332 -57.6259 64.4184 -179.7265 -0.1207 179.8459 -179.8125 0.1542 0.1753 -179.71 179.7783 -0.107 179.9762 57.8576 -57.8853 57.8757 -64.243 -179.9859 -57.8385 -179.9572 64.3 59.8671 -59.7334 -179.9292 -178.2394 62.16 -58.0357 -62.0864 178.313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.18609999999984 AuxInfo=1/0/N:20,17,19,21,16,14,11,9,7,8,10,12,13,15,18,4,3,5,6,1,2/CRV:11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:45O1O1NN2NNCCCC3CC3C3CC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s4s8;s9;s3;s4s5s12;s11;s1s6s12;s14;s3;s2s5s6;s5;s16;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s14;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620569 0.000000 3.101567 5.418517 0.000000 4.699873 4.798764 2.290449 0.000000 4.152808 2.301087 3.581490 2.508115 0.000000 2.305102 2.315479 3.761804 4.153063 2.441380 0.000000 6.089148 8.012881 3.207038 3.577392 5.863797 6.732320 0.000000 5.651104 7.192577 2.551976 2.532759 4.965090 6.042543 1.536124 0.000000 6.521623 7.825340 3.857919 3.667244 5.734176 6.825379 1.533718 2.546000 0.000000 4.399990 5.741874 1.391329 1.381660 3.568905 4.565177 2.519062 1.488287 3.078918 0.000000 7.365631 8.966062 5.015223 5.132717 7.015305 7.875735 2.534993 3.907418 1.533851 4.481988 0.000000 2.389729 4.044300 1.407671 2.310886 2.445362 2.387095 4.417248 3.693645 4.742474 2.252265 5.908158 0.000000 3.672927 3.551178 2.254353 1.386987 1.393406 2.780805 4.551212 3.641528 4.612009 2.200401 5.939594 1.423113 0.000000 8.127554 9.150433 6.010776 5.776377 7.351874 8.343829 3.898121 5.078692 2.532708 5.441198 1.534601 6.651747 6.495532 0.000000 1.217130 3.653779 2.586149 3.688512 2.937672 1.438547 5.665850 5.066960 5.964625 3.669537 6.970469 1.441491 2.529997 7.642666 0.000000 9.179647 10.455909 7.271376 7.260342 8.765131 9.566898 5.072475 6.406547 3.899728 6.832150 2.537491 7.945400 7.915380 1.535173 8.825877 0.000000 3.112715 6.538528 1.463919 3.713488 4.933002 4.567827 3.404684 3.151736 4.347332 2.571593 5.198910 2.539990 3.673733 6.381593 3.169848 7.439370 0.000000 3.638668 1.216797 4.204454 3.772468 1.428983 1.428408 6.875962 6.065879 6.788633 4.594519 7.950476 2.827538 2.442781 8.266939 2.556907 9.587291 5.329131 0.000000 5.635531 2.797931 4.736142 3.017451 1.482824 3.808158 6.479402 5.531566 6.161996 4.342826 7.481013 3.805373 2.494445 7.634627 4.420474 9.094548 6.167818 2.520228 0.000000 10.121070 10.913546 8.379917 8.132757 9.385597 10.272299 6.393207 7.612240 5.066266 7.910907 3.897135 8.880094 8.716349 2.533558 9.700615 1.526994 8.682737 10.172124 9.564571 0.000000 2.771177 2.729608 5.072313 5.642332 3.775894 1.489278 8.084276 7.462540 8.175309 6.001665 9.119924 3.770864 4.268550 9.537789 2.514753 10.666617 5.636722 2.466506 4.986493 11.312539 0.000000 5.503159 8.028855 2.943094 3.992165 6.029429 6.484116 1.109487 2.182401 2.178466 2.768757 2.766953 4.218586 4.688546 4.193728 5.283160 5.193050 2.715078 6.852542 6.860594 6.577284 7.730755 0.000000 7.064287 9.069606 4.176990 4.502773 6.883419 7.795038 1.108531 2.165382 2.175755 3.456537 2.768704 5.449044 5.568607 4.195368 6.696903 5.195850 4.195310 7.934408 7.421962 6.580108 9.145748 1.769324 0.000000 6.510222 7.416277 3.433201 2.620730 5.122059 6.586548 2.182334 1.117208 2.767410 2.127602 4.194183 4.356775 3.947047 5.185570 5.787090 6.578606 4.224437 6.377316 5.387917 7.678989 8.054147 3.105552 2.537907 0.000000 5.824221 7.737614 2.859855 3.262175 5.575693 6.446779 2.184436 1.111111 3.502920 2.139351 4.711065 4.098632 4.239740 6.008246 5.376413 7.245805 3.114400 6.590980 6.216642 8.530360 7.812370 2.562011 2.444080 1.772045 0.000000 7.274646 8.036335 4.484782 3.731231 5.875300 7.312018 2.176757 2.773772 1.107909 3.430877 2.178485 5.273641 4.859064 2.765768 6.585324 4.195123 5.169420 7.071815 6.041337 5.187710 8.719013 3.096791 2.539928 2.528861 3.753778 0.000000 5.776037 6.837100 3.367715 3.088375 4.841867 5.895499 2.177668 2.783080 1.108739 2.733302 2.179497 3.990200 3.814729 2.763686 5.143841 4.194780 4.067338 5.829727 5.328497 5.185527 7.222993 2.547721 3.095454 3.089778 3.829558 1.760545 0.000000 8.191728 9.923595 5.687667 5.819307 7.889954 8.803206 2.770746 4.199912 2.177246 5.072472 1.107106 6.717184 6.753778 2.175090 7.833508 2.766946 5.750526 8.883776 8.313417 4.188889 10.074162 3.093754 2.542067 4.395198 4.842512 2.543839 3.097223 0.000000 6.889444 8.978271 4.851302 5.428873 7.152496 7.663599 2.768785 4.204667 2.177311 4.627034 1.107016 5.760803 6.044255 2.174433 6.662844 2.767455 4.777798 7.928515 7.811097 4.188436 8.807068 2.537635 3.095634 4.740827 4.899490 3.096240 2.546920 1.766954 0.000000 7.540053 8.323602 5.707456 5.429982 6.682172 7.602208 4.192315 5.202013 2.765417 5.254019 2.177581 6.137908 5.957894 1.107319 7.019865 2.175702 6.191156 7.501409 6.983927 2.764690 8.734930 4.393673 4.736691 5.366683 6.204005 3.089255 2.532885 3.093494 2.538764 0.000000 8.743624 9.331959 6.431697 5.818055 7.463084 8.746766 4.193511 5.197536 2.764461 5.648611 2.177833 7.040840 6.673882 1.107107 8.136725 2.175644 6.968120 8.501491 7.538287 2.765082 10.008016 4.736474 4.395845 5.063399 6.158897 2.534553 3.083435 2.541135 3.093098 1.764130 0.000000 8.803350 10.468249 7.160388 7.474078 8.877063 9.394638 5.193932 6.592844 4.195989 6.929301 2.769702 7.837815 7.995775 2.177234 8.586383 1.107625 7.152161 9.570855 9.369798 2.167358 10.401990 5.075128 5.377446 6.940762 7.370220 4.738331 4.398565 3.091152 2.537494 2.540018 3.093465 0.000000 9.856081 11.288333 7.751527 7.761477 9.480224 10.344735 5.195388 6.589757 4.195770 7.234047 2.770368 8.565039 8.543969 2.177351 9.523276 1.107562 7.836105 10.375042 9.790981 2.167514 11.494125 5.375706 5.079708 6.708977 7.332700 4.396513 4.737999 2.537656 3.093506 3.093640 2.540076 1.767572 0.000000 2.300018 6.344456 2.126774 4.390551 5.087564 4.172224 4.394438 4.222856 5.174055 3.450908 5.894907 2.656339 4.011728 6.970688 2.736738 7.941308 1.114875 5.181541 6.455990 9.124186 5.010405 3.607312 5.213076 5.274791 4.220596 6.055495 4.751437 6.529933 5.335782 6.659324 7.648095 7.536372 8.424856 0.000000 3.932137 7.294586 2.124752 4.119905 5.599848 5.383837 2.795465 3.053150 3.739611 2.866581 4.352164 3.314213 4.299174 5.613627 4.013473 6.554055 1.107365 6.088412 6.748003 7.866075 6.453934 1.870460 3.513130 4.161693 3.117853 4.680457 3.622423 4.846508 3.826920 5.532224 6.279982 6.218284 6.893714 1.801725 0.000000 3.689469 7.123056 2.126424 4.174294 5.506101 5.177728 3.777978 3.307952 4.973578 2.989688 5.873327 3.201119 4.246849 7.165951 3.809189 8.222674 1.105131 5.926911 6.692240 9.529084 6.208674 3.179086 4.363344 4.340982 2.888992 5.701300 4.860054 6.269533 5.509768 7.084678 7.689555 7.967563 8.511411 1.789681 1.800376 0.000000 6.111841 3.557462 4.898702 3.002405 2.132961 4.439745 6.509456 5.375961 6.347634 4.332103 7.767684 4.145298 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1.109342 7.994795 9.470263 8.740905 2.181787 10.727226 5.142962 5.472998 7.019751 7.454494 4.785589 4.441629 3.135539 2.577180 2.532947 3.093410 0.000000 10.521026 11.176074 8.157881 7.621297 9.293708 10.569028 5.273168 6.701538 4.253129 7.377493 2.810132 8.858835 8.523858 2.178990 9.948328 1.109404 8.556484 10.329996 9.283973 2.181628 11.799737 5.434271 5.170494 6.813193 7.418686 4.451155 4.787724 2.583674 3.129290 3.093843 2.534369 1.774819 0.000000 2.316436 6.400069 2.094684 4.358601 5.065660 4.192453 4.728277 4.182420 5.739712 3.423576 6.653613 2.634061 3.967325 7.849112 2.752590 8.920910 1.101077 5.193023 6.415525 10.172427 5.036870 4.100137 5.449176 5.160272 3.935565 6.498691 5.415023 7.177158 6.209582 7.614534 8.425475 8.589702 9.316365 0.000000 3.909500 7.323953 2.128731 4.132789 5.576113 5.364306 3.213777 3.082857 4.389427 2.901338 5.159154 3.299647 4.276277 6.500850 3.999657 7.502105 1.102983 6.073417 6.709169 8.860585 6.425027 2.454001 3.814656 4.176193 2.841066 5.217610 4.332853 5.542896 4.716989 6.462687 7.090699 7.200621 7.769383 1.800149 0.000000 3.825895 7.241449 2.129949 4.130985 5.518974 5.277174 4.035822 3.189226 5.328029 2.934260 6.401082 3.246727 4.236152 7.732829 3.919079 8.892089 1.104342 5.995781 6.662227 10.219846 6.327842 3.693069 4.518703 4.072008 2.561318 5.892484 5.280043 6.714751 6.182793 7.699754 8.137086 8.731199 9.119576 1.796462 1.798562 0.000000 6.142168 3.591911 4.849900 2.937207 2.123118 4.408011 6.256736 5.315861 5.902259 4.255738 7.238322 4.119298 2.789144 7.406581 4.887143 8.889397 6.296650 3.225922 1.102803 9.379359 5.622049 6.729877 7.148545 5.027124 6.065726 5.712633 5.115838 8.041779 7.626128 6.793440 7.264393 9.201725 9.555756 6.672094 6.912936 6.640209 0.000000 6.099197 2.313758 5.597026 4.030903 2.089198 3.933858 7.303873 6.563821 6.813819 5.316272 7.960295 4.528589 3.367310 7.953161 4.860463 9.314281 7.008085 2.515373 1.099580 9.650237 4.845371 7.582817 8.303349 6.471865 7.349541 6.804018 5.846165 8.901827 8.188452 7.138164 7.952864 9.503883 10.131004 7.152618 7.606589 7.546472 1.807479 0.000000 6.142637 3.582426 4.856519 2.946725 2.123806 4.405558 5.834108 5.316503 5.145676 4.264397 6.242782 4.124729 2.795281 6.178487 4.888451 7.566810 6.313425 3.221241 1.102943 7.935635 5.616200 6.199586 6.810521 5.184891 6.252057 5.098589 4.186854 7.179259 6.558858 5.402151 6.147216 7.823701 8.356516 6.671831 6.705090 6.905461 1.790861 1.807192 0.000000 11.456456 11.047099 9.204227 8.106361 9.381861 10.975917 6.716233 7.874774 5.315734 8.289359 4.284711 9.603770 8.945299 2.844016 10.672329 2.198335 9.937104 10.435247 9.010988 1.106514 12.181792 7.059460 6.841985 7.762669 8.793913 5.201943 5.496849 4.473984 4.813225 3.165824 2.616964 3.108403 2.547736 10.660150 9.337179 10.567082 9.311324 9.691338 7.953731 0.000000 10.578329 10.128014 8.717069 7.773453 8.699892 10.059202 6.714817 7.868794 5.310960 8.005520 4.283630 8.945436 8.369669 2.842843 9.839485 2.198208 9.454372 9.578714 8.445871 1.106466 11.138820 6.836070 7.074453 7.945068 8.823880 5.491909 5.195628 4.815638 4.471651 2.615832 3.163748 2.548295 3.108219 10.026969 8.866301 10.231327 8.944367 9.028574 7.387351 1.785654 0.000000 11.780873 11.764742 9.782647 9.028132 10.217598 11.510537 7.352643 8.681652 6.095907 9.063221 4.781108 10.201224 9.736581 3.539725 11.140776 2.204377 10.339288 11.131743 10.034013 1.105628 12.611542 7.445849 7.470085 8.770137 9.529066 6.266883 6.263482 4.940962 4.935470 3.818513 3.819072 2.529471 2.529769 10.965279 9.614986 11.050700 10.464383 10.687708 8.994194 1.787176 1.787109 0.000000 3.561301 2.695917 5.694201 6.063819 4.063807 2.128372 8.555454 7.999414 8.585271 6.529031 9.456126 4.373757 4.698510 9.838280 3.225519 10.909874 6.363077 2.736756 5.122220 11.528327 1.102285 8.181770 9.628996 8.555410 8.413573 9.166475 7.605717 10.436900 9.090555 8.994062 10.356738 10.588846 11.768656 5.739891 6.991446 7.122218 5.941562 4.877611 5.656983 12.009876 10.848225 12.366374 0.000000 3.573676 2.682248 5.703330 6.067000 4.059695 2.127943 8.863512 8.013838 9.069718 6.536198 10.151467 4.379137 4.700037 10.659598 3.232616 11.872651 6.364988 2.729552 5.114943 12.570141 1.102147 8.605853 9.886808 8.474170 8.293472 9.531617 8.162467 11.060189 9.899268 9.897212 11.063077 11.651602 12.657392 5.758896 7.209445 6.885510 5.660758 4.863856 5.927844 12.952963 11.965078 13.478033 1.785921 0.000000 2.257842 3.802380 5.050264 6.018312 4.504597 2.090551 8.226228 7.555849 8.580859 6.150743 9.520756 3.906937 4.697099 10.171593 2.486903 11.270575 5.379495 3.362951 5.831279 12.097405 1.099707 7.763956 9.223736 8.224789 7.739303 9.221520 7.740128 10.392809 9.098454 9.471585 10.724763 10.910409 12.014754 4.574239 6.111873 6.010898 6.452812 5.839270 6.450816 12.603042 11.547786 12.931649 1.810029 1.810626 0.000000 0.4294541 0.1323368 0.1170250 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= 246 246 246 246 246 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 12691 LenP2D= 39190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.21D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 244 244 244 244 244 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -953.727767640535 -953.469058111152 0.258709529382 -954.069641122852 -0.600583011700 -954.166054030377 -0.096412907526 -954.233918847672 -0.067864817295 -954.248367882294 -0.014449034622 -954.250273131580 -0.001905249286 -954.250413700563 -0.000140568983 -954.250440231679 -0.000026531116 -954.250541746799 -0.000101515120 -954.250543465491 -0.000001718692 -954.250542745319 0.000000720172 -954.250544780009 -0.000002034691 -954.250544868738 -0.000000088729 -954.250544875453 -0.000000006715 -954.250544875744 -0.000000000291 -954.250544875814 -0.000000000070 -954.250544876 17 9.500133382620e+02 -5.610552114407e+03 2.012303385875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37772283e+00 1.06027646e+00 -2.24967524e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009840569 0.048710257 0.062370279 -0.042686524 -0.051170110 -0.004443766 -0.002735741 -0.007378009 0.000480719 0.001403994 0.002889740 0.001461539 0.004779979 0.003221633 -0.001952599 -0.000452114 -0.004792302 -0.004632425 0.004507175 0.003316630 -0.000140499 -0.000472069 0.007700998 -0.012264212 -0.000824504 0.002086535 0.001758507 -0.012706088 -0.013650072 -0.006532156 -0.002321563 -0.004367505 -0.002914376 0.001551442 -0.009570371 -0.011763449 -0.002672654 0.012458747 0.015662531 0.002714962 0.003432943 0.003026754 0.009123330 -0.039462672 -0.051504929 0.000502474 -0.000816382 0.000307766 -0.000105632 0.008765515 0.011590557 0.037363802 0.042732738 0.001707485 -0.000893971 -0.001785188 -0.000793271 0.004836859 -0.001831760 0.003458907 -0.000508174 0.000808937 0.001351403 0.003177300 -0.001495093 -0.001691135 0.000204426 -0.000747009 -0.000383509 -0.003919582 0.000011621 0.008209194 -0.000214823 -0.000108585 0.001879848 0.001131073 0.001168413 -0.000958703 0.000224919 0.000519983 0.001239239 0.001261377 0.000555748 -0.001516899 -0.001206764 -0.000155996 0.001732588 -0.001109398 -0.000181949 0.001631835 0.001286114 0.000479065 -0.001579922 -0.001337947 0.000280613 0.000551717 0.000166687 0.000734085 -0.001331665 0.003260210 -0.002435140 -0.009103372 -0.004650055 0.000232673 -0.001102641 0.001024908 0.000120592 -0.001037709 0.000414550 0.000737118 0.001160383 0.001549590 0.005547344 0.003960399 -0.000172731 0.001272168 0.000646245 0.001650001 -0.001636148 -0.006405858 -0.005138917 -0.003587096 0.002405614 0.005636166 -0.000998435 0.004101600 0.000467506 -0.000162280 -0.001774991 0.001237637 -0.000830672 -0.001148681 0.004493340 -0.000621321 -0.005718341 0.062370279 0.012353397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -954.264016666222 -954.264036566929 -0.000019900707 -954.264035906347 0.000000660582 -954.264036652737 -0.000000746390 -954.264036661412 -0.000000008674 -954.264036667353 -0.000000005941 -954.264036667822 -0.000000000469 -954.264036667839 -0.000000000017 -954.264036667842 -0.000000000004 -954.264036668 9 9.496437353979e+02 -5.587020895769e+03 2.000696465833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.745812 -18.741687 -14.079156 -14.064936 -14.057365 -14.005641 -10.038428 -10.020010 -9.982242 -9.981452 -9.951978 -9.946756 -9.930183 -9.922019 -9.920882 -9.909001 -9.891590 -9.890517 -9.888897 -9.887269 -9.879660 -0.983671 -0.961248 -0.949895 -0.892734 -0.856500 -0.828793 -0.750444 -0.727053 -0.709449 -0.680165 -0.671389 -0.659352 -0.646916 -0.622139 -0.589264 -0.584181 -0.561843 -0.531870 -0.529094 -0.514073 -0.511104 -0.483270 -0.459438 -0.454707 -0.436933 -0.427096 -0.422764 -0.409224 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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0.50403 0.22781 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.290076 -0.269994 -0.193382 -0.086658 -0.163124 -0.220338 -0.387050 -0.515587 -0.371913 0.213248 -0.361173 0.133489 0.079991 -0.354739 0.138839 -0.355266 -0.652760 0.198235 -0.616324 -0.695111 -0.601849 0.197743 0.214904 0.242659 0.215624 0.192109 0.223125 0.185099 0.186434 0.190239 0.188869 0.194795 0.194027 0.304051 0.236979 0.238125 0.246522 0.270775 0.245319 0.209968 0.210750 0.215768 0.249469 0.250038 0.268152 0.00000 1.47816522e+00 1.16987673e+00 -3.46597181e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7571 2.9735 -0.8810 4.8717 -136.5121 -125.1921 -128.7270 -1.1074 2.1254 -3.3545 -6.3684 4.9517 1.4168 -1.1074 2.1254 -3.3545 -28.3685 62.5377 -14.8872 21.7319 26.3530 -7.4052 -17.6514 -13.1137 -15.3518 14.1482 -9576.4469 -2343.5777 -1049.3055 5.4934 -132.7935 -59.5276 15.2673 -28.1959 -3.5533 -2226.9865 -1754.2303 -544.4606 -92.7481 -8.0832 75.8746 0 -954.2640367 5.055E-9 2.646E-5 -4.7347609,3.6814375,1.0533234,-0.8233505,1.5801765,-2.4939645 C01 [X(C15H24N4O2)] 1.4781652 1.1698767 -0.3465972 @ 0.000019330 -0.000004944 -0.000005239 -0.000029214 -0.000060449 -0.000022968 0.000032710 -0.000080258 0.000056312 0.000018904 0.000008816 -0.000062502 -0.000036254 -0.000013939 0.000015811 -0.000010771 -0.000006316 0.000013454 -0.000031601 -0.000014607 0.000014243 0.000013346 -0.000003615 0.000002691 0.000018775 -0.000007091 0.000006139 -0.000040635 0.000034960 -0.000008374 -0.000005191 0.000015039 0.000003313 -0.000001650 0.000097057 0.000024933 0.000031378 -0.000041117 -0.000004321 0.000001837 -0.000004042 -0.000002148 -0.000034591 -0.000089530 -0.000084611 -0.000008057 0.000005874 0.000001574 -0.000014025 0.000039295 -0.000007830 0.000062378 0.000147847 0.000054410 0.000005135 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268.18609999999984 AuxInfo=1/0/N:20,17,19,21,16,14,11,9,7,8,10,12,13,15,18,4,3,5,6,1,2/CRV:11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:45O1O1NN2NNCCCC3CC3C3CC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s4s8;s9;s3;s4s5s12;s11;s1s6s12;s14;s3;s2s5s6;s5;s16;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s14;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000225066 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H24N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.18609999999984 0 1 AuxInfo=1/0/N:20,17,19,21,16,14,11,9,7,8,10,12,13,15,18,4,3,5,6,1,2/CRV:11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:45O1O1NN2NNCCCC3CC3C3CC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s4s8;s9;s3;s4s5s12;s11;s1s6s12;s14;s3;s2s5s6;s5;s16;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s14;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19115.inp" -scrdir="/scratch/" chk=000225066-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 000225066 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000030 0.036992 0.013850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.290783e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1682.4166493901 258 600 258 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.18609999999984 AuxInfo=1/0/N:20,17,19,21,16,14,11,9,7,8,10,12,13,15,18,4,3,5,6,1,2/CRV:11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:45O1O1NN2NNCCCC3CC3C3CC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s4s8;s9;s3;s4s5s12;s11;s1s6s12;s14;s3;s2s5s6;s5;s16;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s14;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717262 0.000000 3.133608 5.463223 0.000000 4.735248 4.815481 2.285268 0.000000 4.200951 2.347653 3.563170 2.475261 0.000000 2.372711 2.345081 3.756296 4.117461 2.415615 0.000000 6.327310 7.978151 3.385665 3.466868 5.748143 6.776706 0.000000 5.679755 7.226095 2.549930 2.541154 4.942859 6.027834 1.560100 0.000000 6.947816 7.771259 4.161352 3.507918 5.585105 6.954398 1.544163 2.596092 0.000000 4.434151 5.763498 1.393117 1.368309 3.531758 4.540039 2.564261 1.499712 3.170860 0.000000 7.905399 8.855014 5.368922 4.950222 6.813088 8.029331 2.573375 3.974746 1.545266 4.580888 0.000000 2.426952 4.094824 1.406344 2.309124 2.439404 2.377066 4.512420 3.695844 4.944706 2.249013 6.139889 0.000000 3.695415 3.590241 2.231489 1.385713 1.387224 2.741036 4.499378 3.637301 4.575525 2.178050 5.878009 1.403915 0.000000 8.805483 9.055179 6.435405 5.614251 7.166415 8.586796 3.957032 5.175072 2.578999 5.583608 1.545372 6.967975 6.481004 0.000000 1.273680 3.697781 2.593255 3.678400 2.928492 1.440151 5.804577 5.071140 6.237882 3.667622 7.306643 1.438530 2.503105 8.087200 0.000000 9.917586 10.322604 7.718366 7.096631 8.554112 9.818858 5.156396 6.521847 3.963884 6.983539 2.583021 8.271730 7.888994 1.545839 9.299245 0.000000 3.163895 6.618549 1.474351 3.712135 4.938643 4.608586 3.726448 3.123492 4.845769 2.572697 5.840386 2.561199 3.666172 7.101614 3.217162 8.229608 0.000000 3.709125 1.264406 4.200620 3.737862 1.414615 1.425946 6.823402 6.049343 6.746962 4.566149 7.877766 2.830853 2.423812 8.236569 2.566129 9.536493 5.362849 0.000000 5.676218 2.830090 4.698614 2.962268 1.475267 3.779255 6.241051 5.481845 5.793185 4.280022 7.009666 3.787390 2.485338 7.108225 4.403629 8.525783 6.148981 2.499618 0.000000 10.951279 10.799219 8.871919 7.994466 9.198846 10.591474 6.497747 7.751315 5.155234 8.093912 3.961245 9.263255 8.729959 2.576262 10.247714 1.543985 9.518985 10.159919 8.976553 0.000000 2.808774 2.724024 5.060188 5.598543 3.744021 1.481087 8.149001 7.441793 8.343170 5.970698 9.333220 3.749761 4.220975 9.857389 2.499854 11.009669 5.676828 2.454905 4.954490 11.737480 0.000000 5.794384 7.957888 3.167404 3.846803 5.872251 6.527329 1.109366 2.199499 2.181559 2.805203 2.792366 4.319536 4.599641 4.240875 5.446112 5.263594 3.206157 6.772345 6.570231 6.670791 7.803426 0.000000 7.243524 9.046382 4.293427 4.425992 6.787891 7.822094 1.108508 2.174275 2.179432 3.485867 2.815966 5.512599 5.526743 4.251709 6.797501 5.289025 4.410405 7.886680 7.224583 6.687915 9.188967 1.776455 0.000000 6.488018 7.448814 3.381733 2.654454 5.112094 6.543185 2.184523 1.104288 2.786716 2.110675 4.239315 4.327768 3.950218 5.256921 5.749649 6.674148 4.122200 6.353279 5.375516 7.795094 7.998687 3.101931 2.545026 0.000000 5.717984 7.823395 2.745300 3.353925 5.620199 6.408662 2.191608 1.107265 3.532925 2.143622 4.757866 4.048559 4.270546 6.082005 5.305268 7.338794 2.843909 6.608926 6.290071 8.647296 7.752769 2.569792 2.431591 1.783221 0.000000 7.655868 8.048872 4.743450 3.649221 5.803974 7.460229 2.176532 2.824444 1.109617 3.533877 2.181966 5.476331 4.886697 2.809667 6.843850 4.255350 5.549128 7.086073 5.770430 5.275656 8.897243 3.094036 2.518614 2.561305 3.781147 0.000000 6.287875 6.757927 3.733406 2.862553 4.648894 6.056523 2.182476 2.821760 1.107668 2.828374 2.182764 4.242378 3.758653 2.810923 5.479290 4.252984 4.646024 5.777258 4.866615 5.273908 7.429688 2.554702 3.095583 3.081064 3.859541 1.770163 0.000000 8.652276 9.837241 5.984738 5.676737 7.721573 8.932334 2.800973 4.263097 2.183367 5.161967 1.110622 6.911659 6.706473 2.179996 8.118161 2.813320 6.294337 8.822464 7.914092 4.251613 10.254778 3.104549 2.586919 4.453850 4.880239 2.541365 3.099048 0.000000 7.464224 8.806851 5.217374 5.203015 6.890905 7.792902 2.805633 4.261073 2.181046 4.704792 1.110593 5.977193 5.930844 2.179453 7.001403 2.808436 5.511999 7.805004 7.277195 4.247886 9.005398 2.565871 3.153830 4.772301 4.941693 3.097538 2.539673 1.776777 0.000000 8.293634 8.199216 6.166233 5.233005 6.460668 7.875217 4.246241 5.291016 2.804407 5.395039 2.180423 6.486847 5.930254 1.110131 7.516075 2.179522 6.966498 7.460412 6.372374 2.802292 9.095344 4.443939 4.786311 5.417596 6.277083 3.127393 2.579815 3.095853 2.536699 0.000000 9.380821 9.302566 6.832437 5.710843 7.346225 9.008908 4.247130 5.298153 2.811199 5.803721 2.181246 7.361768 6.711855 1.110182 8.570325 2.179682 7.604172 8.524492 7.097767 2.802168 10.338072 4.777734 4.436616 5.145913 6.233763 2.584987 3.137291 2.534943 3.096056 1.775448 0.000000 9.564025 10.275142 7.608084 7.269233 8.609974 9.620405 5.271887 6.695169 4.247877 7.059764 2.809011 8.145725 7.922280 2.178220 9.055472 1.109342 7.994795 9.470263 8.740904 2.181787 10.727226 5.142963 5.472999 7.019750 7.454495 4.785589 4.441628 3.135539 2.577180 2.532947 3.093409 0.000000 10.521026 11.176074 8.157881 7.621297 9.293708 10.569029 5.273168 6.701538 4.253129 7.377493 2.810132 8.858835 8.523858 2.178990 9.948327 1.109404 8.556484 10.329996 9.283972 2.181628 11.799737 5.434271 5.170495 6.813193 7.418687 4.451155 4.787724 2.583674 3.129289 3.093843 2.534369 1.774819 0.000000 2.316436 6.400069 2.094684 4.358601 5.065660 4.192453 4.728277 4.182420 5.739713 3.423576 6.653613 2.634061 3.967325 7.849112 2.752590 8.920910 1.101077 5.193023 6.415525 10.172428 5.036870 4.100137 5.449176 5.160272 3.935565 6.498691 5.415023 7.177159 6.209583 7.614534 8.425475 8.589703 9.316366 0.000000 3.909500 7.323953 2.128731 4.132790 5.576113 5.364306 3.213778 3.082858 4.389427 2.901338 5.159155 3.299647 4.276276 6.500850 3.999657 7.502106 1.102983 6.073417 6.709169 8.860585 6.425027 2.454002 3.814656 4.176193 2.841066 5.217610 4.332854 5.542896 4.716990 6.462687 7.090699 7.200621 7.769384 1.800149 0.000000 3.825895 7.241449 2.129949 4.130985 5.518975 5.277174 4.035822 3.189226 5.328029 2.934260 6.401082 3.246727 4.236152 7.732829 3.919079 8.892089 1.104342 5.995781 6.662227 10.219846 6.327842 3.693068 4.518703 4.072008 2.561318 5.892484 5.280043 6.714752 6.182794 7.699754 8.137086 8.731199 9.119576 1.796462 1.798562 0.000000 6.142168 3.591912 4.849900 2.937206 2.123118 4.408012 6.256736 5.315861 5.902260 4.255738 7.238322 4.119298 2.789145 7.406581 4.887143 8.889397 6.296650 3.225921 1.102803 9.379360 5.622050 6.729877 7.148545 5.027123 6.065726 5.712633 5.115838 8.041780 7.626128 6.793440 7.264393 9.201725 9.555756 6.672094 6.912936 6.640209 0.000000 6.099196 2.313758 5.597026 4.030903 2.089198 3.933859 7.303872 6.563820 6.813819 5.316271 7.960295 4.528588 3.367310 7.953160 4.860463 9.314281 7.008085 2.515373 1.099581 9.650237 4.845371 7.582816 8.303348 6.471865 7.349541 6.804018 5.846165 8.901827 8.188452 7.138164 7.952864 9.503882 10.131003 7.152617 7.606588 7.546472 1.807479 0.000000 6.142637 3.582427 4.856520 2.946725 2.123807 4.405559 5.834108 5.316503 5.145676 4.264397 6.242783 4.124730 2.795282 6.178487 4.888451 7.566809 6.313425 3.221242 1.102943 7.935635 5.616201 6.199586 6.810521 5.184891 6.252058 5.098589 4.186854 7.179259 6.558858 5.402151 6.147216 7.823701 8.356516 6.671831 6.705091 6.905462 1.790862 1.807192 0.000000 11.456456 11.047099 9.204227 8.106361 9.381862 10.975918 6.716233 7.874774 5.315734 8.289359 4.284712 9.603770 8.945299 2.844016 10.672329 2.198334 9.937104 10.435247 9.010988 1.106514 12.181793 7.059460 6.841985 7.762669 8.793914 5.201943 5.496849 4.473984 4.813225 3.165825 2.616964 3.108403 2.547736 10.660151 9.337180 10.567082 9.311324 9.691338 7.953731 0.000000 10.578329 10.128014 8.717069 7.773453 8.699893 10.059203 6.714818 7.868794 5.310961 8.005520 4.283631 8.945436 8.369669 2.842844 9.839486 2.198208 9.454373 9.578714 8.445871 1.106466 11.138820 6.836070 7.074453 7.945068 8.823881 5.491909 5.195628 4.815638 4.471651 2.615832 3.163748 2.548295 3.108218 10.026970 8.866302 10.231327 8.944367 9.028574 7.387351 1.785654 0.000000 11.780872 11.764741 9.782647 9.028132 10.217598 11.510537 7.352643 8.681652 6.095906 9.063221 4.781107 10.201224 9.736580 3.539725 11.140776 2.204376 10.339288 11.131742 10.034012 1.105628 12.611542 7.445849 7.470085 8.770136 9.529067 6.266883 6.263482 4.940962 4.935470 3.818512 3.819072 2.529470 2.529769 10.965280 9.614986 11.050700 10.464383 10.687707 8.994193 1.787176 1.787109 0.000000 3.561301 2.695917 5.694201 6.063818 4.063806 2.128371 8.555454 7.999414 8.585272 6.529031 9.456127 4.373758 4.698510 9.838280 3.225520 10.909874 6.363077 2.736756 5.122221 11.528328 1.102285 8.181770 9.628996 8.555410 8.413573 9.166475 7.605717 10.436900 9.090555 8.994061 10.356738 10.588846 11.768656 5.739891 6.991446 7.122218 5.941562 4.877611 5.656984 12.009876 10.848225 12.366374 0.000000 3.573676 2.682248 5.703330 6.067000 4.059695 2.127943 8.863512 8.013839 9.069718 6.536198 10.151467 4.379137 4.700038 10.659599 3.232616 11.872652 6.364987 2.729552 5.114944 12.570142 1.102147 8.605853 9.886808 8.474170 8.293473 9.531617 8.162468 11.060189 9.899268 9.897211 11.063077 11.651602 12.657392 5.758895 7.209445 6.885510 5.660758 4.863856 5.927845 12.952963 11.965079 13.478032 1.785921 0.000000 2.257843 3.802380 5.050264 6.018312 4.504596 2.090550 8.226228 7.555849 8.580859 6.150743 9.520757 3.906938 4.697099 10.171593 2.486903 11.270575 5.379495 3.362951 5.831279 12.097405 1.099707 7.763957 9.223736 8.224789 7.739303 9.221520 7.740129 10.392809 9.098454 9.471585 10.724762 10.910409 12.014754 4.574239 6.111873 6.010898 6.452812 5.839270 6.450816 12.603042 11.547786 12.931649 1.810029 1.810626 0.000000 C15H24N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.18609999999984 AuxInfo=1/0/N:20,17,19,21,16,14,11,9,7,8,10,12,13,15,18,4,3,5,6,1,2/CRV:11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:45O1O1NN2NNCCCC3CC3C3CC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s4s8;s9;s3;s4s5s12;s11;s1s6s12;s14;s3;s2s5s6;s5;s16;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s14;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4294541 0.1323368 0.1170250 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= 15225 NPrTT= 76758 LenC2= 12691 LenP2D= 39190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.21D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 244 244 244 244 244 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -953.738023332481 -953.360256374769 0.377766957711 -954.064476105801 -0.704219731032 -954.175584821096 -0.111108715295 -954.238998937796 -0.063414116700 -954.261467895745 -0.022468957949 -954.263782327491 -0.002314431746 -954.263994889650 -0.000212562159 -954.264034295087 -0.000039405437 -954.264037685841 -0.000003390755 -954.264025008173 0.000012677668 -954.264024633174 0.000000374999 -954.264025343144 -0.000000709970 -954.264025607925 -0.000000264780 -954.264025678708 -0.000000070783 -954.264025681438 -0.000000002730 -954.264025681551 -0.000000000113 -954.264025681648 -0.000000000097 -954.264025681604 0.000000000044 -954.264025682 19 9.496437895818e+02 -5.587020946133e+03 2.000696481479e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 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= 33411 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864268. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 3.21D+02 9.34D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.64D+02 2.31D+00. 135 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 4.48D-01 6.25D-02. 134 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 2.13D-04 1.37D-03. 77 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.96D-08 2.10D-05. 8 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.80D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 7.16D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.71D-15 Solved reduced A of dimension 626 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.161 -22.745 207.124 -29.312 -13.365 161.543 354.807 -44.420 383.188 -85.320 -60.489 311.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4030.500S 2017-12-10T13:58:32.000+01:00 -18.74581 -18.74169 -14.07916 -14.06494 -14.05737 -14.00564 -10.03843 -10.02001 -9.98224 -9.98145 -9.95198 -9.94676 -9.93018 -9.92202 -9.92088 -9.90900 -9.89159 -9.89052 -9.88890 -9.88727 -9.87966 -0.98367 -0.96125 -0.94990 -0.89273 -0.85650 -0.82879 -0.75044 -0.72705 -0.70945 -0.68017 -0.67139 -0.65935 -0.64692 -0.62214 -0.58926 -0.58418 -0.56184 -0.53187 -0.52909 -0.51407 -0.51110 -0.48327 -0.45944 -0.45471 -0.43693 -0.42710 -0.42276 -0.40922 -0.40505 -0.40353 -0.39512 -0.38668 -0.38338 -0.37877 -0.37294 -0.37193 -0.36606 -0.36022 -0.35121 -0.34569 -0.34300 -0.34205 -0.34000 -0.33195 -0.32241 -0.30724 -0.29986 -0.28400 -0.28216 -0.28148 -0.27459 -0.26912 -0.24402 -0.24345 -0.23536 -0.23050 -0.21312 -0.19399 -0.07084 -0.02573 -0.01195 0.05810 0.06384 0.07333 0.07777 0.08233 0.08706 0.08976 0.09303 0.10110 0.10126 0.10914 0.11320 0.12165 0.12465 0.13472 0.13744 0.14276 0.14520 0.14619 0.14993 0.16063 0.16275 0.16670 0.17141 0.17340 0.17813 0.17861 0.17994 0.18115 0.18408 0.18692 0.19137 0.19682 0.20700 0.20948 0.21193 0.21597 0.21737 0.22669 0.23157 0.23942 0.24367 0.24505 0.24716 0.24975 0.26466 0.26920 0.27105 0.27744 0.28394 0.28802 0.29750 0.30125 0.30393 0.30902 0.31431 0.31627 0.32369 0.32943 0.33444 0.33903 0.34254 0.35045 0.35987 0.36401 0.36701 0.37757 0.38046 0.38907 0.39192 0.40880 0.42036 0.42611 0.42795 0.43254 0.43487 0.45396 0.46532 0.46836 0.47230 0.48189 0.48884 0.50181 0.50532 0.51148 0.51885 0.52842 0.54474 0.55379 0.56913 0.59562 0.61554 0.62582 0.64318 0.65936 0.67850 0.70192 0.71003 0.72969 0.76602 0.77809 0.78827 0.78899 0.81291 0.82115 0.83411 0.84318 0.86038 0.87175 0.88770 0.89258 0.90318 0.92010 0.93029 0.94147 0.95848 0.98059 0.98946 0.99828 1.00393 1.01327 1.02178 1.03226 1.04137 1.05660 1.06385 1.06730 1.08372 1.08712 1.09389 1.10380 1.11316 1.12262 1.14113 1.15536 1.15604 1.16466 1.16987 1.17331 1.19477 1.21781 1.23016 1.24141 1.26014 1.27517 1.27866 1.33941 1.38915 1.43055 1.44580 1.47313 1.51359 1.54101 1.68075 1.71487 22.35375 22.40143 22.46230 22.51229 22.54080 22.55612 22.56349 22.57522 22.59970 22.61693 22.64260 22.65754 22.67492 22.68716 22.70561 31.47202 31.49385 31.50378 31.57269 41.55419 41.56357 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.290071 -0.269995 -0.193408 -0.086678 -0.163125 -0.220333 -0.387038 -0.515540 -0.371927 0.213246 -0.361164 0.133529 0.079993 -0.354735 0.138819 -0.355257 -0.652772 0.198245 -0.616320 -0.695112 -0.601850 0.197732 0.214900 0.242649 0.215605 0.192110 0.223121 0.185097 0.186431 0.190236 0.188868 0.194791 0.194023 0.304057 0.236979 0.238130 0.246523 0.270769 0.245321 0.209968 0.210750 0.215768 0.249470 0.250040 0.268155 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 O O N N N N C C C C C C C C C C C C C C C -0.290071 -0.269995 -0.193408 -0.086678 -0.163125 -0.220333 0.025594 -0.057286 0.043305 0.213246 0.010364 0.133529 0.079993 0.024369 0.138819 0.033557 0.126394 0.198245 0.146293 -0.058627 0.165815 0.00000 -1.46913553e+00 1.17352573e+00 3.71568487e-01 2.33161058e+02 -2.27445249e+01 2.07124289e+02 -2.93118176e+01 -1.33649412e+01 1.61543197e+02 -13.2481 -7.1695 -0.0005 0.0004 0.0008 4.2066 17.1059 20.3139 36.6205 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3710 19.9254 36.4950 54.8499 74.2805 81.5013 86.4231 88.3145 108.2285 114.2676 122.9005 124.7529 135.8676 148.1202 161.9581 199.0441 223.6077 236.2728 238.7429 245.6896 278.4429 297.1238 306.5925 347.6694 356.0822 381.7091 391.3437 402.7809 413.3478 430.6294 486.5036 497.4646 519.3892 618.4201 655.0359 683.2485 702.0907 709.0845 720.9858 733.3196 743.4863 748.9396 776.6659 798.6471 849.2627 882.3429 895.9475 936.0345 960.0674 972.9282 989.9005 1021.1703 1025.4686 1042.2770 1053.7940 1066.6974 1076.2243 1093.0893 1115.1110 1126.9274 1130.0836 1132.1021 1154.5145 1187.9448 1192.6736 1199.5801 1217.2611 1228.2392 1238.1861 1249.4825 1268.3186 1279.8583 1284.5901 1292.4825 1298.2136 1299.4801 1315.9564 1333.5373 1352.7189 1354.8414 1365.3458 1391.4646 1393.0108 1413.7116 1426.8073 1437.2767 1455.4201 1459.9806 1462.3965 1466.1200 1469.3232 1474.5798 1474.6163 1476.0029 1478.2056 1478.5515 1480.5739 1482.6926 1488.5096 1489.2700 1495.1936 1505.4715 1571.9347 1613.7874 1646.5367 2949.4023 2955.7410 2964.5708 2966.7519 2972.2398 2974.0961 2986.6596 2993.2788 2995.2995 3001.9923 3006.9237 3011.9202 3014.7945 3029.6482 3046.9197 3068.4263 3068.7362 3071.1473 3085.8660 3095.8121 3103.6419 3113.3338 3138.0392 3138.6536 4.4793 4.5387 1.5439 3.6370 3.5857 2.0995 2.0228 1.4699 1.7748 1.6209 2.1092 1.7965 2.5696 1.5501 2.9268 3.8271 3.3613 1.1507 4.5371 3.3384 2.5799 4.3784 2.6948 4.3390 4.0939 7.9348 5.9867 3.1011 5.4640 4.5945 3.8818 4.3228 5.1187 4.5152 9.3235 5.3696 6.4215 3.2227 1.1316 1.8378 11.3349 1.8817 3.9404 1.5235 2.1248 1.4321 1.7162 2.5915 5.3448 1.8158 1.8708 2.8497 2.7694 2.6258 2.9143 2.1242 2.3002 1.7299 2.0536 1.3186 1.3012 1.3012 2.1268 1.7600 2.2488 1.8878 4.1282 2.5283 1.3691 1.3949 4.5498 1.1856 1.0753 1.2437 1.3789 3.4035 1.3608 1.4444 1.8145 1.7536 2.2371 1.2172 2.3762 1.3456 1.2591 1.8881 1.3561 1.1174 1.0682 1.1257 1.2792 1.0788 1.0497 1.2107 1.0426 1.0424 1.2338 1.0856 1.1479 1.3413 1.1099 2.4872 7.8224 10.6443 9.6744 1.0589 1.0589 1.0604 1.0593 1.0366 1.0605 1.0964 1.0379 1.0611 1.0987 1.0335 1.0328 1.0991 1.1042 1.1040 1.0996 1.0999 1.0993 1.1019 1.1024 1.1021 1.1027 1.1023 1.1012 0.0007 0.0011 0.0012 0.0064 0.0117 0.0082 0.0089 0.0068 0.0122 0.0125 0.0188 0.0165 0.0279 0.0200 0.0452 0.0893 0.0990 0.0378 0.1524 0.1187 0.1178 0.2277 0.1492 0.3090 0.3058 0.6812 0.5402 0.2964 0.5500 0.5020 0.5413 0.6303 0.8136 1.0174 2.3570 1.4769 1.8650 0.9547 0.3466 0.5823 3.6916 0.6218 1.4004 0.5725 0.9029 0.6569 0.8117 1.3378 2.9026 1.0127 1.0801 1.7508 1.7159 1.6806 1.9067 1.4240 1.5697 1.2178 1.5045 0.9866 0.9791 0.9826 1.6703 1.4634 1.8847 1.6005 3.6039 2.2472 1.2366 1.2831 4.3122 1.1442 1.0455 1.2241 1.3692 3.3863 1.3884 1.5133 1.9562 1.8965 2.4571 1.3885 2.7167 1.5845 1.5102 2.2980 1.6924 1.4034 1.3460 1.4256 1.6271 1.3820 1.3448 1.5541 1.3422 1.3427 1.5936 1.4061 1.4986 1.7527 1.4619 3.3213 11.3884 16.3328 15.4531 5.4272 5.4508 5.4909 5.4931 5.3955 5.5269 5.7623 5.4791 5.6091 5.8335 5.5059 5.5202 5.8860 5.9713 6.0384 6.0998 6.1027 6.1088 6.1821 6.2251 6.2550 6.2973 6.3956 6.3916 0.0396 0.2186 0.0137 0.0045 0.1400 1.0239 0.0324 0.1890 0.0320 2.7042 0.3376 6.0780 0.6956 6.6771 1.4787 5.2326 6.6359 0.0741 1.1486 0.2994 0.5563 0.3532 2.0097 7.3620 5.6253 10.9589 9.8688 6.7146 4.6733 5.8530 14.9221 7.4597 1.7476 2.6011 1.8743 3.9265 4.7979 5.6649 9.7339 2.7749 13.9364 1.4423 0.5271 4.4028 4.8684 0.3715 2.3231 2.5534 38.6211 0.4117 2.7930 13.1260 51.7771 18.1496 8.1891 8.4712 1.9704 16.6600 5.5714 1.0342 0.2768 0.1040 3.5822 3.3503 19.0702 53.2070 16.0983 2.4314 0.7407 4.0818 47.8119 1.1400 0.3777 4.1595 4.3237 43.5524 2.3772 6.2720 4.8823 4.5181 8.7245 11.7126 23.6349 10.7530 47.5995 162.3601 87.2799 11.4838 0.6051 0.8283 26.7656 8.5435 13.7426 24.7624 16.2355 12.6940 2.8396 9.5350 27.9259 68.3667 48.3442 70.7644 8.0122 582.6221 436.5500 5.3962 7.2064 12.9125 42.2976 32.7936 103.7780 2.5477 32.1523 49.6890 3.4426 34.2486 29.9975 12.4978 10.9846 125.0790 16.4208 98.1647 55.9115 19.2727 18.4223 17.8878 1.2601 0.8216 0.5262 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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