Gaussian 09 GINC-KIMIK2065 CBGUSER 000208858 EM64L-G09RevD.01 12-Nov-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 328.19499999999977 0 1 AuxInfo=1/0/N:10,12,11,22,20,18,14,13,19,17,21,15,23,16,25,24,6,7,8,9,3,4,5,1,2/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.2,22.1,23.1/rA:41OOOO1O1N2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s10;s10;s1s11;s12;s1;s2s15;s16;s15;s17;s17;s19;s18s20;s3s4s14;s2s5s21;s6s7s21;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s22;s3;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21949.inp" -scrdir="/scratch/" chk=000208858.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 000208858 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 6 6 7 7 8 8 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 13 15 16 24 23 40 23 24 8 25 9 25 9 41 11 12 26 27 13 28 29 14 30 31 32 33 23 34 35 16 18 17 19 20 22 36 21 37 22 38 24 25 39 1.4614 1.3644 1.374 1.4302 1.3822 0.9922 1.2085 1.2009 1.3591 1.3684 1.2919 1.4344 1.3708 1.0191 1.5321 1.5338 1.1118 1.1072 1.5272 1.1108 1.1077 1.5325 1.1102 1.1074 1.1074 1.1054 1.4942 1.123 1.111 1.426 1.4003 1.4072 1.4455 1.4141 1.4043 1.0919 1.3614 1.0988 1.3866 1.0892 1.4677 1.4514 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 16 23 8 9 6 6 9 7 11 11 11 12 12 26 10 10 10 13 13 28 10 10 10 14 14 30 1 1 1 11 11 32 12 12 12 23 23 34 1 1 16 2 2 15 16 16 19 15 15 22 17 17 21 17 17 22 19 19 24 18 18 20 3 3 4 2 2 5 6 6 7 1 2 3 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 24 40 25 25 9 41 41 8 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 23 34 35 34 35 35 16 18 18 15 17 17 19 20 20 22 36 36 21 37 37 22 38 38 24 25 25 20 39 39 4 14 14 5 21 21 7 21 21 121.2544 122.0337 112.7359 103.9679 107.4932 111.8406 122.6 125.5566 108.053 112.4915 109.2165 109.5949 109.917 109.782 105.6059 112.6945 109.5882 110.1962 108.9763 110.1341 104.9548 110.8911 110.7807 110.2474 109.0707 110.2915 105.4183 109.766 99.4344 110.2515 112.8512 113.9745 109.6135 111.2063 110.1146 111.4593 108.6065 110.584 104.6369 128.5108 112.9824 118.4545 118.0252 121.2348 120.7399 118.3693 119.3797 122.2511 120.632 118.6841 120.6826 120.888 118.18 120.9319 119.893 119.4884 120.6185 121.1292 121.039 117.8292 120.8978 118.9072 120.195 119.0073 109.7044 131.2873 111.3294 116.3241 132.3465 108.6436 128.1652 123.1851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 24 24 16 16 40 40 25 25 8 8 25 9 9 6 41 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 12 12 34 34 35 35 1 1 18 18 1 1 16 16 2 2 15 15 16 16 20 20 16 16 19 19 15 15 36 36 17 17 37 37 17 17 38 38 19 19 25 25 19 19 24 24 1 1 1 1 1 2 2 2 2 3 3 6 6 6 6 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 13 13 15 15 16 16 24 24 23 23 8 8 25 25 9 25 25 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 11 32 33 16 18 15 17 5 21 4 14 9 41 7 21 8 6 21 7 7 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 1 32 33 1 32 33 1 32 33 23 34 35 23 34 35 23 34 35 3 4 3 4 3 4 2 17 2 17 22 36 22 36 19 20 19 20 21 37 21 37 22 38 22 38 20 39 20 39 24 25 24 25 18 39 18 39 2 5 2 5 6 7 6 7 84.6447 -156.799 -41.7114 11.7652 -170.9384 -178.7761 1.1769 178.8361 -1.2127 1.3858 -178.2975 0.3918 -179.035 -0.4172 -179.5305 -0.0659 0.3136 179.4806 -0.2086 179.1979 -69.9458 168.5249 53.5163 52.383 -69.1463 175.8451 167.6279 46.0985 -68.9101 160.8998 39.6413 -76.6586 38.9674 -82.2911 161.409 -76.7795 161.962 45.6621 -130.6484 119.4473 -6.4303 -8.7724 -118.6768 115.4456 105.8552 -4.0492 -129.9268 -176.9609 -56.5251 59.1404 -54.701 65.7349 -178.5997 60.6231 -178.941 -63.2756 -154.0176 26.3511 84.6604 -94.971 -29.6229 150.7457 -3.3499 176.6968 179.4812 -0.4721 -176.9624 2.6148 0.6315 -179.7912 0.0411 -179.9497 179.9928 0.0021 -1.2005 178.9131 178.7899 -1.0964 0.3176 -179.6197 -179.6728 0.39 -0.3241 179.654 -179.8929 0.0852 1.1391 -179.4592 -178.9777 0.424 -0.1618 179.8604 179.7747 -0.2031 0.0441 179.9826 -179.3762 0.5623 148.3321 -30.664 -32.247 148.7569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13942 LenP2D= 43419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.99D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00207 0.00278 0.00345 0.00357 0.00442 0.01226 0.01365 0.01654 0.01679 0.01766 0.01778 0.01853 0.01919 0.01935 0.01948 0.01973 0.01986 0.02057 0.02075 0.02115 0.02116 0.02172 0.03297 0.03452 0.03566 0.03699 0.04227 0.04603 0.04765 0.04833 0.04888 0.05159 0.05341 0.05563 0.05928 0.06971 0.07182 0.08178 0.08510 0.08539 0.09607 0.11811 0.12027 0.12131 0.12473 0.13388 0.14580 0.15305 0.15979 0.15997 0.16003 0.16009 0.16031 0.19146 0.20029 0.21971 0.22091 0.22255 0.22839 0.23717 0.23825 0.24406 0.24590 0.24741 0.24947 0.24999 0.25011 0.25025 0.25207 0.26011 0.27697 0.29119 0.29251 0.29791 0.31116 0.31376 0.32462 0.32587 0.32631 0.32654 0.32867 0.32877 0.32902 0.33117 0.33205 0.33335 0.33753 0.34014 0.34622 0.34695 0.34941 0.35271 0.36450 0.37617 0.37957 0.38243 0.39504 0.40030 0.40865 0.42696 0.43987 0.44561 0.44713 0.46336 0.47221 0.48247 0.48891 0.49073 0.49914 0.50269 0.53638 0.58181 0.60480 0.71904 0.97067 1.03385 RFO step: Lambda=-1.39039356D-07. 1 2 3 0.00202209 0.00000346 0.00000000 0.00000212 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.82359 2.62683 2.64620 2.75289 2.65701 1.88201 2.36306 2.34772 2.58577 2.59717 2.54843 2.66368 2.62814 1.92668 2.92645 2.92145 2.09614 2.09556 2.90566 2.08961 2.09248 2.91074 2.09005 2.09279 2.08177 2.08191 2.86417 2.09448 2.09271 2.69649 2.67953 2.70045 2.71920 2.69097 2.67330 2.06790 2.62494 2.07092 2.65290 2.06889 2.78055 2.76615 2.06778 2.14774 2.16657 1.90334 1.76260 1.87644 2.01093 2.13585 2.13640 1.82034 1.99117 1.89916 1.89104 1.91824 1.90282 1.85647 1.95389 1.89058 1.92927 1.90016 1.91396 1.87386 1.94573 1.93345 1.91913 1.89941 1.91058 1.85310 1.95672 1.78026 1.91637 1.95076 1.93769 1.91615 1.97570 1.93338 1.94230 1.88048 1.88520 1.84055 2.23710 1.99808 2.04718 2.08161 2.08822 2.11335 2.05486 2.09347 2.13485 2.12996 2.04051 2.11271 2.14818 2.07565 2.05935 2.08148 2.08435 2.11736 2.10562 2.08313 2.09442 2.10089 2.08117 2.10112 2.12384 1.93696 2.22238 2.02315 2.00242 2.25761 1.95446 2.21216 2.11656 1.24709 -2.94671 -0.91544 0.24795 -2.93914 -3.11381 0.02882 3.10574 -0.03618 0.00814 -3.13072 0.00014 -3.14110 -0.00019 3.14154 -0.00009 0.00019 -3.14153 -0.00003 3.14121 -1.08869 3.09918 1.05062 1.06008 -1.03524 -3.08379 3.07166 0.97634 -1.07221 -3.07594 1.08926 -0.95365 1.06887 -1.04911 -3.09203 -0.95962 -3.07760 1.16266 -2.96435 1.33222 -0.81377 -0.87464 -2.86126 1.27594 1.17084 -0.81578 -2.96177 -3.12359 -1.00920 1.03249 -0.98593 1.12846 -3.11303 1.03235 -3.13644 -1.09475 -3.07161 0.07291 1.06760 -2.07107 -0.91284 2.23168 -0.03727 3.10328 -3.13226 0.00828 -3.10215 0.03568 -0.00081 3.13703 -0.00522 3.13089 3.13742 -0.00965 -0.00834 3.13627 3.13887 0.00030 0.00327 -3.13736 3.13912 -0.00151 -0.00543 3.13953 3.14008 0.00184 -0.00067 -3.13596 3.13793 0.00264 0.00411 -3.14088 -3.13846 -0.00027 0.02147 -3.12052 -3.12648 0.01473 3.13493 -0.00651 -0.00039 3.14135 -0.00001 -0.00004 0.00000 -0.00002 -0.00003 0.00000 -0.00003 -0.00004 -0.00009 0.00001 -0.00008 -0.00001 0.00011 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00008 -0.00003 0.00001 0.00004 0.00000 -0.00005 0.00003 0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00007 0.00000 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00001 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-0.00058 -0.00075 -0.00049 -0.00051 -0.00079 -0.00054 -0.00055 -0.00252 -0.00283 -0.00284 -0.00316 -0.00280 -0.00311 0.00004 -0.00006 0.00014 0.00004 0.00002 0.00006 -0.00007 -0.00003 -0.00002 -0.00006 0.00008 0.00004 -0.00004 -0.00001 0.00000 0.00003 -0.00009 0.00000 -0.00013 -0.00004 0.00002 0.00005 -0.00003 0.00000 -0.00005 0.00005 -0.00007 0.00003 0.00006 0.00003 -0.00003 -0.00006 0.00018 0.00036 0.00008 0.00025 0.00121 0.00056 0.00132 0.00067 -0.00011 -0.00008 0.00008 -0.00001 -0.00009 -0.00001 0.00001 -0.00001 -0.00030 -0.00001 -0.00027 0.00006 0.00049 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00003 0.00004 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00006 0.00005 -0.00002 0.00003 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00000 0.00009 -0.00009 0.00012 0.00023 0.00005 -0.00023 0.00017 0.00006 0.00005 -0.00013 0.00010 -0.00004 0.00006 0.00001 0.00001 0.00032 0.00005 -0.00009 -0.00017 -0.00003 -0.00010 0.00011 -0.00008 -0.00002 0.00001 0.00000 -0.00003 -0.00022 -0.00003 0.00010 0.00010 -0.00001 0.00006 -0.00001 0.00012 -0.00017 0.00020 -0.00012 -0.00001 -0.00006 0.00007 -0.00001 -0.00007 0.00003 0.00005 0.00004 -0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00006 -0.00001 0.00007 0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00006 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00004 0.00003 -0.00007 -0.00011 0.00010 0.00001 -0.00010 -0.00011 -0.00001 0.00120 0.00104 0.00075 0.00080 -0.00160 -0.00151 -0.00032 -0.00036 0.00007 -0.00017 -0.00003 -0.00075 0.00006 -0.00003 0.00065 -0.00009 0.00015 -0.00052 -0.00054 -0.00040 -0.00046 -0.00048 -0.00034 -0.00042 -0.00044 -0.00030 -0.00013 -0.00016 -0.00007 -0.00021 -0.00025 -0.00015 -0.00026 -0.00030 -0.00020 -0.00047 -0.00037 -0.00051 -0.00032 -0.00022 -0.00036 -0.00056 -0.00045 -0.00060 -0.00110 -0.00076 -0.00081 -0.00111 -0.00078 -0.00083 -0.00115 -0.00081 -0.00086 -0.00286 -0.00291 -0.00314 -0.00319 -0.00317 -0.00322 -0.00018 -0.00023 -0.00001 -0.00006 0.00018 0.00021 0.00004 0.00006 0.00019 0.00002 0.00024 0.00007 -0.00038 -0.00033 -0.00020 -0.00015 -0.00004 -0.00004 -0.00023 -0.00022 -0.00001 0.00000 -0.00004 -0.00002 -0.00040 0.00006 -0.00045 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00127 0.00138 0.00082 0.00092 0.00352 0.00273 0.00397 0.00319 2.82348 2.62676 2.64628 2.75288 2.65692 1.88199 2.36307 2.34772 2.58547 2.59716 2.54816 2.66374 2.62863 1.92668 2.92642 2.92145 2.09614 2.09557 2.90569 2.08965 2.09249 2.91074 2.09006 2.09277 2.08178 2.08190 2.86418 2.09442 2.09276 2.69647 2.67955 2.70040 2.71922 2.69098 2.67331 2.06790 2.62494 2.07091 2.65290 2.06888 2.78057 2.76611 2.06778 2.14783 2.16648 1.90346 1.76283 1.87649 2.01070 2.13603 2.13646 1.82039 1.99105 1.89926 1.89099 1.91830 1.90283 1.85648 1.95421 1.89063 1.92918 1.89999 1.91393 1.87376 1.94584 1.93337 1.91911 1.89942 1.91058 1.85307 1.95650 1.78023 1.91647 1.95086 1.93768 1.91621 1.97569 1.93350 1.94212 1.88068 1.88508 1.84054 2.23703 1.99815 2.04716 2.08154 2.08825 2.11340 2.05489 2.09344 2.13484 2.12994 2.04054 2.11270 2.14812 2.07564 2.05942 2.08149 2.08435 2.11734 2.10564 2.08317 2.09436 2.10090 2.08116 2.10112 2.12386 1.93696 2.22236 2.02319 2.00245 2.25754 1.95436 2.21226 2.11656 1.24699 -2.94682 -0.91545 0.24915 -2.93810 -3.11305 0.02962 3.10415 -0.03769 0.00782 -3.13108 0.00021 -3.14127 -0.00022 3.14079 -0.00003 0.00016 -3.14088 -0.00012 3.14136 -1.08921 3.09864 1.05022 1.05962 -1.03572 -3.08413 3.07124 0.97590 -1.07251 -3.07607 1.08910 -0.95372 1.06866 -1.04935 -3.09217 -0.95988 -3.07790 1.16247 -2.96482 1.33185 -0.81428 -0.87496 -2.86148 1.27557 1.17029 -0.81623 -2.96236 -3.12468 -1.00996 1.03169 -0.98704 1.12768 -3.11386 1.03121 -3.13725 -1.09561 -3.07447 0.07000 1.06445 -2.07426 -0.91601 2.22846 -0.03744 3.10305 -3.13228 0.00822 -3.10197 0.03589 -0.00077 3.13709 -0.00503 3.13090 3.13766 -0.00959 -0.00872 3.13594 3.13867 0.00015 0.00323 -3.13740 3.13890 -0.00173 -0.00544 3.13953 3.14003 0.00182 -0.00107 -3.13590 3.13748 0.00265 0.00413 -3.14088 -3.13845 -0.00028 0.02274 -3.11914 -3.12566 0.01565 3.13845 -0.00378 0.00358 -3.13865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000018 0.008658 0.002023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.301268e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 6 6 7 7 8 8 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 13 15 16 24 23 40 23 24 8 25 9 25 9 41 11 12 26 27 13 28 29 14 30 31 32 33 23 34 35 16 18 17 19 20 22 36 21 37 22 38 24 25 39 1.4942 1.3901 1.4003 1.4568 1.406 0.9959 1.2505 1.2424 1.3683 1.3744 1.3486 1.4096 1.3908 1.0196 1.5486 1.546 1.1092 1.1089 1.5376 1.1058 1.1073 1.5403 1.106 1.1075 1.1016 1.1017 1.5157 1.1084 1.1074 1.4269 1.4179 1.429 1.4389 1.424 1.4147 1.0943 1.3891 1.0959 1.4039 1.0948 1.4714 1.4638 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 13 16 23 8 9 6 6 9 7 11 11 11 12 12 26 10 10 10 13 13 28 10 10 10 14 14 30 1 1 1 11 11 32 12 12 12 23 23 34 1 1 16 2 2 15 16 16 19 15 15 22 17 17 21 17 17 22 19 19 24 18 18 20 3 3 4 2 2 5 6 6 7 1 2 3 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 24 40 25 25 9 41 41 8 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 23 34 35 34 35 35 16 18 18 15 17 17 19 20 20 22 36 36 21 37 37 22 38 38 24 25 25 20 39 39 4 14 14 5 21 21 7 21 21 123.0566 124.1353 109.0536 100.9898 107.5119 115.2179 122.3754 122.4067 104.2978 114.0859 108.814 108.3484 109.9072 109.0235 106.3678 111.9496 108.3222 110.5389 108.8713 109.6621 107.3642 111.4821 110.7787 109.9582 108.8283 109.4679 106.1749 112.1117 102.0014 109.8001 111.7704 111.0217 109.7872 113.1992 110.7747 111.2854 107.7437 108.0137 105.4556 128.1763 114.4815 117.2945 119.2676 119.6464 121.0859 117.7346 119.9469 122.3177 122.0377 116.9126 121.0493 123.0816 118.9261 117.9921 119.26 119.4245 121.3155 120.6432 119.3545 120.0013 120.3723 119.242 120.3854 121.6868 110.9798 127.3332 115.9181 114.7304 129.3515 111.9826 126.7476 121.2698 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 24 24 16 16 40 40 25 25 8 8 25 9 9 6 41 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 12 12 34 34 35 35 1 1 18 18 1 1 16 16 2 2 15 15 16 16 20 20 16 16 19 19 15 15 36 36 17 17 37 37 17 17 38 38 19 19 25 25 19 19 24 1 1 1 1 1 2 2 2 2 3 3 6 6 6 6 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 13 13 13 15 15 16 16 24 24 23 23 8 8 25 25 9 25 25 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 11 32 33 16 18 15 17 5 21 4 14 9 41 7 21 8 6 21 7 7 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 1 32 33 1 32 33 1 32 33 23 34 35 23 34 35 23 34 35 3 4 3 4 3 4 2 17 2 17 22 36 22 36 19 20 19 20 21 37 21 37 22 38 22 38 20 39 20 39 24 25 24 25 18 39 18 39 2 5 2 5 6 7 6 71.4532 -168.8342 -52.4509 14.2065 -168.4003 -178.4079 1.6513 177.946 -2.0732 0.4664 -179.377 0.0078 -179.9718 -0.0109 179.9969 -0.0052 0.0107 -179.9966 -0.0017 179.9778 -62.3772 177.5699 60.1964 60.7382 -59.3147 -176.6883 175.9933 55.9404 -61.4331 -176.2385 62.4103 -54.6404 61.2418 -60.1094 -177.16 -54.9824 -176.3336 66.6157 -169.8447 76.3304 -46.6258 -50.1132 -163.9381 73.1057 67.0843 -46.7406 -169.6968 -178.9684 -57.8228 59.1576 -56.4895 64.6562 -178.3635 59.1494 -179.7049 -62.7246 -175.9901 4.1774 61.1688 -118.6637 -52.3018 127.8658 -2.1352 177.8047 -179.4654 0.4745 -177.7403 2.0445 -0.0462 179.7386 -0.2993 179.3866 179.761 -0.5531 -0.4778 179.6951 179.8442 0.0171 0.1875 -179.7574 179.8585 -0.0864 -0.3109 179.8817 179.9131 0.1057 -0.0385 -179.6771 179.79 0.1515 0.2355 -179.9593 -179.8207 -0.0154 1.2299 -178.7924 -179.1339 0.8438 179.6185 -0.3731 -0.0224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.19499999999977 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1.775772 0.000000 2.682101 2.632777 7.120562 6.407863 3.972237 6.344386 6.931953 7.598719 7.955133 2.167388 1.105775 3.527136 2.164914 4.714822 2.875548 2.927296 4.068477 3.998283 4.747836 4.934554 4.595687 4.897052 6.034838 3.619922 5.833557 2.481873 2.452261 0.000000 2.827237 4.128497 6.529157 5.438902 5.481731 8.048277 8.697503 9.332161 9.727192 2.197162 1.107292 2.864797 2.176254 4.263285 3.661714 4.275948 5.516679 4.571683 6.395511 6.152990 6.317205 5.744904 5.309527 5.260224 7.584098 3.101225 2.523070 1.783163 0.000000 4.257642 4.853439 4.085638 2.793158 5.298720 8.197771 9.497662 9.561365 10.306486 2.196910 2.884526 1.106004 2.820775 2.166879 5.343887 5.652281 7.055408 6.582246 7.637392 8.027557 7.093473 7.813845 2.765475 5.669463 8.154758 2.538912 3.101790 3.881898 3.263206 0.000000 4.700973 5.632805 4.070713 2.882561 6.232776 9.039197 10.225868 10.377075 11.066258 2.187522 2.812831 1.107457 3.438632 2.176235 5.796516 6.250512 7.610720 6.884961 8.279640 8.459799 7.845113 8.134035 2.796680 6.505867 8.934339 3.104450 2.557263 3.807793 2.632978 1.769780 0.000000 2.032410 3.873299 6.493778 4.921172 5.328081 8.103157 8.842593 9.443997 9.886578 2.964978 2.198703 2.967030 1.101625 4.437748 3.337585 4.104450 5.515963 4.385370 6.456669 6.197547 6.338815 5.718857 5.135555 5.151019 7.662161 3.371195 3.947148 3.083263 2.459364 2.433235 3.092569 0.000000 2.135777 2.284569 6.723075 5.647482 3.597631 6.349541 7.183002 7.691301 8.173882 2.720354 2.189366 3.317722 1.101699 4.531649 2.802431 2.932353 4.331821 4.162592 5.009388 5.317501 4.694219 5.238627 5.531970 3.436754 5.956074 2.511254 3.737286 2.602542 3.093492 2.872309 3.932149 1.802508 0.000000 6.223932 5.677338 2.656310 3.151395 5.070213 7.659317 9.411488 8.933531 9.930647 2.793463 4.267394 2.193632 4.738652 1.108352 6.986950 6.832650 8.067131 8.345184 8.235574 9.268909 7.331432 9.380556 2.132974 5.898863 8.017051 2.595439 3.064272 4.893693 4.818120 2.546922 3.103183 4.769887 4.460627 0.000000 6.555139 6.382708 2.592010 3.198291 6.064291 8.580895 10.176468 9.829093 10.746725 2.811496 4.244453 2.199389 5.148154 1.107417 7.363587 7.362559 8.586667 8.611155 8.865037 9.675524 8.090372 9.676756 2.135813 6.733957 8.838116 3.174897 2.545821 4.865786 4.439266 3.099458 2.551481 5.148076 5.222991 1.763237 0.000000 2.506361 4.581566 10.675343 9.200688 6.871373 8.668239 8.222700 9.724797 9.542938 6.162444 4.648668 6.918143 3.983979 8.414639 2.147710 3.409869 3.909360 1.094284 5.346925 3.441926 6.177114 2.189879 9.351080 5.909120 7.611848 6.451267 6.746392 4.461958 4.615841 6.694411 6.878421 4.355736 4.568969 8.680689 8.846156 0.000000 5.952653 3.887765 11.909152 11.465690 4.574866 4.013322 2.466575 4.470768 3.805866 7.368931 6.636151 8.741941 6.477066 9.644037 4.668581 3.447354 2.190191 4.903418 1.095882 2.741187 2.135271 4.135606 11.007580 3.468342 2.639034 6.834916 7.655983 5.741240 7.386806 8.731918 9.343395 7.511619 6.095058 9.277571 9.886792 5.986481 0.000000 5.352893 4.623989 12.707074 11.853960 6.223638 6.427016 4.967187 6.987776 6.286172 7.872536 6.713317 9.146772 6.391507 10.337253 3.971411 3.458433 2.181325 3.445823 2.743710 1.094808 4.129631 2.183361 11.612568 4.983113 5.068612 7.645987 8.230111 5.896677 7.175946 9.076209 9.503353 7.288435 6.351674 10.209761 10.622298 4.360009 2.520604 0.000000 4.531588 5.317812 12.640503 11.397407 7.434418 8.414012 7.316318 9.192327 8.661042 7.846149 6.406857 8.884351 5.922589 10.286609 3.456738 3.917548 3.437999 2.170462 4.674514 2.173044 5.908429 1.094224 11.392812 6.250374 7.137349 7.926457 8.292622 5.844598 6.543797 8.740470 8.983073 6.551998 6.237960 10.398103 10.630623 2.513645 4.857313 2.526368 0.000000 8.916177 9.060073 0.995915 2.391158 8.592039 11.129291 12.956726 12.364580 13.429035 5.805546 7.100904 4.513261 7.470552 3.274644 9.963300 10.094659 11.420454 11.216869 11.723577 12.520672 10.867636 12.418062 1.970537 9.418287 11.557394 6.003094 5.930966 7.954026 7.241092 4.679235 4.680338 7.048334 7.414181 3.559027 3.519026 11.306239 12.784857 13.522330 13.358019 0.000000 9.540728 6.571241 11.675700 12.209346 4.884589 2.099013 3.138821 1.019555 2.119792 8.792968 9.053665 9.977224 9.199516 10.065354 8.748382 7.334600 6.912521 9.620944 5.544759 8.034017 4.507101 9.316623 11.358467 5.125176 3.101814 7.823526 8.857858 8.353084 10.055805 10.089213 10.922397 10.166564 8.407203 9.235935 10.165372 10.683987 5.487955 8.006144 10.207046 12.567369 0.000000 0.2671216 0.1010204 0.0747875 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= 270 270 270 270 270 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13132 LenP2D= 40655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.31D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 260 261 261 261 261 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1212.37424446228 -1211.63565906455 0.738585397722 -1212.53661600626 -0.900956941707 -1212.71199961698 -0.175383610724 -1212.75221531064 -0.040215693654 -1212.83546848462 -0.083253173983 -1212.84156259980 -0.006094115178 -1212.84222419507 -0.000661595273 -1212.84243901554 -0.000214820469 -1212.84247333037 -0.000034314830 -1212.84262108645 -0.000147756077 -1212.84262005783 0.000001028623 -1212.84262242847 -0.000002370643 -1212.84262701958 -0.000004591107 -1212.84262728201 -0.000000262439 -1212.84262729413 -0.000000012116 -1212.84262729528 -0.000000001153 -1212.84262729541 -0.000000000128 -1212.84262729538 0.000000000027 -1212.84262730 19 1.208605294843e+03 -7.118280935804e+03 2.554748893543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. -4.72254787e-01 -9.34626972e-01 1.13346614e+00 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 8 8 8 8 8 7 7 7 7 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 0.003021451 -0.004554744 -0.005894664 -0.004998599 -0.008967587 -0.001030482 -0.020026510 0.015993256 0.019425020 0.043866487 -0.002511276 -0.055630079 -0.013888017 0.074151404 -0.005985673 0.025499052 0.010248155 0.004242939 0.040053156 -0.025418717 -0.006529773 0.017701077 -0.003557025 0.000607875 -0.060736745 0.011180495 -0.000068006 -0.004184340 -0.000739476 0.006925530 0.004113105 0.001210202 0.011332393 0.000580543 -0.001649860 -0.003980825 0.014311752 0.006292597 -0.017016768 -0.005929189 -0.010158586 0.002338412 -0.004633615 -0.005436079 0.000877429 0.019879336 -0.011400366 -0.001671381 -0.013189243 -0.004290739 0.002335725 -0.002266677 -0.010065493 0.001840629 0.007414176 -0.023701109 -0.000406837 -0.011411634 -0.001941045 0.001804282 -0.004361712 0.023731284 0.000319228 0.006709793 -0.012606951 0.000462170 -0.032699319 0.003775316 0.040558587 0.003228572 -0.047122752 0.005174427 -0.027632721 0.009906567 0.002323047 0.006448645 0.002569148 -0.000282525 0.001025896 0.001251283 0.001050438 -0.000968631 0.000452115 -0.002745519 -0.000526646 0.001258833 -0.000013818 -0.001956385 0.000294695 0.001554500 0.000419851 0.000046139 0.000521885 -0.002058546 0.007263021 0.002621658 0.006990861 0.000663746 0.002821226 0.008373064 0.003774511 0.000869420 0.002261521 0.002401168 -0.004451923 0.001543379 0.001574565 -0.000634064 0.000693367 0.003273877 -0.000047770 -0.003584731 -0.001688259 0.000778294 -0.000227089 -0.002303509 0.000336169 0.002855389 -0.001521799 -0.003782413 -0.001710123 -0.001677005 -0.000948763 0.074151404 0.015283508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1212.87214747876 -1212.87235911626 -0.000211637499 -1212.87236004269 -0.000000926426 -1212.87235851450 0.000001528188 -1212.87246764530 -0.000109130800 -1212.87247018182 -0.000002536522 -1212.87246834827 0.000001833549 -1212.87247096671 -0.000002618434 -1212.87247122917 -0.000000262468 -1212.87247123186 -0.000000002687 -1212.87247123219 -0.000000000329 -1212.87247123232 -0.000000000133 -1212.87247123230 0.000000000023 -1212.87247123 13 1.207420560541e+03 -6.905506883620e+03 2.449115091748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13231 0.85938 0.94270 0.90351 1.14952 1.00189 1.28046 0.33933 0.20100 0.46064 1.13236 0.85928 0.94673 0.90920 1.11111 1.08925 1.22783 0.29680 0.25921 0.46345 1.13238 0.85936 0.95503 0.89075 1.20660 1.00084 1.23383 0.43805 0.22488 0.47515 1.13255 0.85916 0.97799 0.85267 1.04980 1.29358 1.03069 0.27245 0.45090 0.31345 1.13255 0.85909 0.98070 0.85893 1.28188 1.05578 1.03193 0.41364 0.19804 0.36517 1.16015 0.82980 0.92220 0.83278 0.81586 1.10272 0.88052 -0.03193 0.21149 0.26276 1.16007 0.82988 0.91601 0.80739 0.83882 1.12160 0.86899 0.01585 0.30033 0.28201 1.15945 0.83082 0.86753 0.69591 0.96109 0.95995 1.10514 0.18115 0.19898 0.40224 1.16042 0.82961 0.94855 0.84608 1.04590 0.80325 0.87237 0.18452 0.04702 0.26744 1.17429 0.81424 0.72044 0.64326 0.89907 0.84873 0.90988 0.15128 0.04713 0.17324 1.17429 0.81421 0.72554 0.62721 0.92792 0.87699 0.85996 0.19299 0.11228 0.09502 1.17427 0.81429 0.72332 0.61817 0.90051 0.84231 0.92097 0.14022 0.04370 0.19610 1.17445 0.81411 0.75050 0.63625 0.99412 0.64683 0.93062 0.19931 0.04760 0.11827 1.17423 0.81419 0.72634 0.64102 0.89909 0.87305 0.91822 0.16646 0.07332 0.19465 1.17439 0.81395 0.77010 0.29588 0.84415 0.88703 0.81973 0.03690 -0.07921 0.19159 1.17436 0.81377 0.76220 0.37263 0.92744 0.76914 0.85601 0.01502 0.04554 0.20833 1.17427 0.81388 0.75213 0.40883 0.90309 0.92392 0.81157 -0.21564 -0.22007 0.20525 1.17437 0.81405 0.75281 0.57719 0.94791 0.89678 0.77058 0.15323 0.04795 0.23313 1.17441 0.81380 0.75644 0.62196 0.93888 0.94821 0.70932 0.07174 0.12851 0.19843 1.17435 0.81405 0.74964 0.57264 0.93120 0.91075 0.77790 0.14265 0.11304 0.24393 1.17425 0.81395 0.74929 0.43012 0.88102 0.91914 0.83710 -0.05425 -0.17692 0.22704 1.17439 0.81414 0.75360 0.53139 0.90987 0.93940 0.76410 -0.02527 0.12861 0.23145 1.17473 0.81393 0.81107 0.24742 0.82630 0.81363 0.76795 0.13525 0.07946 0.15698 1.17458 0.81378 0.79399 0.27267 0.79028 0.89196 0.77163 0.18246 0.06274 0.16762 1.17438 0.81382 0.77865 0.43290 0.92117 0.81687 0.83479 -0.06575 0.11468 0.22857 0.51059 0.26031 0.51385 0.28810 0.51409 0.25814 0.51294 0.27315 0.51446 0.25421 0.51216 0.27669 0.51729 0.24673 0.51235 0.24791 0.50467 0.23697 0.50589 0.24542 0.50994 0.22641 0.50778 0.19557 0.51375 0.23774 0.51459 0.24717 0.47348 0.15111 0.48234 0.15435 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 O O O O O N N N N 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 -0.270750 -0.295226 -0.416879 -0.233249 -0.177708 0.013651 -0.140932 -0.362260 -0.005163 -0.381526 -0.406391 -0.373868 -0.312053 -0.480558 0.245495 0.055565 0.442759 -0.368002 -0.361697 -0.430139 0.199247 -0.221677 0.173299 0.078301 -0.050085 0.229099 0.198049 0.227775 0.213905 0.231331 0.211148 0.235980 0.239738 0.258360 0.248692 0.263651 0.296653 0.248507 0.238243 0.375411 0.363304 0.00000 -3.33225081e-01 -4.38710923e-01 6.04903541e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8470 -1.1151 1.5375 2.0796 -144.6018 -128.4875 -147.3170 -11.8645 6.0876 3.4477 -4.4664 11.6480 -7.1816 -11.8645 6.0876 3.4477 -234.9579 66.7623 40.0009 48.4771 96.7103 47.6097 -37.8796 30.6389 2.0306 4.2182 -8592.3708 -6593.5061 -407.0552 -2772.6430 529.3276 -1421.5165 -211.3764 345.8309 -24.7512 -2775.4724 -1582.0533 -1503.6333 200.4762 125.9261 -650.5166 0 -1212.8724712 5.568E-9 3.056E-5 -3.3206521,8.6599795,-5.3393274,-8.820991,4.5259792,2.5632522 C01 [X(C16H16N4O5)] -0.3332251 -0.4387109 0.6049035 @ -0.000035315 -0.000011748 0.000014382 0.000000718 0.000028612 -0.000028523 0.000014199 -0.000026313 -0.000030796 -0.000021767 0.000017083 0.000009369 0.000013999 -0.000037430 0.000010240 -0.000091788 -0.000061755 0.000014554 -0.000073666 0.000034904 0.000008916 0.000056400 0.000181251 -0.000047179 0.000094120 -0.000132952 -0.000000413 -0.000017141 -0.000036877 0.000023561 -0.000017806 0.000084855 -0.000033341 0.000007178 0.000005542 -0.000009234 -0.000012990 -0.000035760 0.000022670 0.000000520 0.000018493 -0.000037154 0.000030983 0.000005538 0.000008669 -0.000027810 -0.000020675 0.000016837 0.000007673 0.000002915 -0.000000014 0.000006644 0.000009237 0.000004878 -0.000019665 0.000022525 -0.000002225 0.000007778 0.000011087 0.000005190 -0.000001044 -0.000020305 -0.000013710 -0.000002448 0.000015082 0.000004764 0.000011223 -0.000009121 0.000027562 0.000002360 -0.000003158 -0.000001701 0.000029216 -0.000009225 0.000008202 0.000011939 0.000010942 -0.000003030 0.000005031 -0.000005599 0.000001082 0.000006339 -0.000019891 0.000006950 0.000008373 -0.000006569 -0.000000453 0.000002958 -0.000004984 0.000003170 -0.000001563 0.000004746 0.000001230 0.000003398 -0.000014368 0.000001162 0.000003722 0.000003256 -0.000001330 -0.000000500 0.000000888 -0.000002168 0.000005040 -0.000005496 0.000009374 0.000000598 -0.000003356 0.000010291 -0.000002387 -0.000001496 0.000000963 0.000001167 0.000004458 0.000004929 0.000000443 0.000002762 0.000009261 0.000001811 0.000003796 -0.000008231 -0.000007936 -0.000000893 -0.000008706 328.19499999999977 AuxInfo=1/0/N:10,12,11,22,20,18,14,13,19,17,21,15,23,16,25,24,6,7,8,9,3,4,5,1,2/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.2,22.1,23.1/rA:41OOOO1O1N2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s10;s10;s1s11;s12;s1;s2s15;s16;s15;s17;s17;s19;s18s20;s3s4s14;s2s5s21;s6s7s21;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s22;s3;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000208858 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H16N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.19499999999977 0 1 AuxInfo=1/0/N:10,12,11,22,20,18,14,13,19,17,21,15,23,16,25,24,6,7,8,9,3,4,5,1,2/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.2,22.1,23.1/rA:41OOOO1O1N2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s10;s10;s1s11;s12;s1;s2s15;s16;s15;s17;s17;s19;s18s20;s3s4s14;s2s5s21;s6s7s21;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s22;s3;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23202.inp" -scrdir="/scratch/" chk=000208858-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208858 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000351 0.000060 0.071496 0.026983 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.065195e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2036.0986987490 282 664 282 90 90 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 41 41 41 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 0 328.19499999999977 AuxInfo=1/0/N:10,12,11,22,20,18,14,13,19,17,21,15,23,16,25,24,6,7,8,9,3,4,5,1,2/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.2,22.1,23.1/rA:41OOOO1O1N2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s10;s10;s1s11;s12;s1;s2s15;s16;s15;s17;s17;s19;s18s20;s3s4s14;s2s5s21;s6s7s21;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s22;s3;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.973792 0.000000 8.268293 8.239669 0.000000 6.890812 7.602521 2.321141 0.000000 5.069227 2.290793 7.716296 7.692336 0.000000 7.443156 4.472478 10.229928 10.496558 2.908579 0.000000 7.672656 4.969876 12.048972 12.040603 4.413296 2.307821 0.000000 8.688215 5.739777 11.462340 11.825181 4.276549 1.368331 2.163147 0.000000 8.862240 6.040926 12.517632 12.721324 5.048915 2.329833 1.348569 1.390753 0.000000 3.882040 3.759204 4.958616 4.442174 4.166887 6.897444 8.083705 8.223153 8.898112 0.000000 2.515238 3.150160 6.328524 5.400916 4.397907 7.033576 7.797109 8.342426 8.793259 1.548612 0.000000 4.552733 4.962785 3.785630 2.912726 5.295926 8.124044 9.444642 9.467855 10.224649 1.545963 2.596593 0.000000 1.494182 2.831046 6.800500 5.538015 4.419008 7.120930 7.794347 8.448328 8.851939 2.557842 1.537610 3.121762 0.000000 6.018083 5.957428 2.408346 2.481875 5.722779 8.402260 10.003618 9.699031 10.615954 2.550801 3.951692 1.540297 4.551150 0.000000 1.390061 2.439404 9.244302 8.072416 4.726745 6.683456 6.579339 7.831084 7.834747 4.565585 3.216591 5.539616 2.535886 6.914296 0.000000 2.533835 1.400307 9.302441 8.440492 3.597218 5.283701 5.180531 6.408510 6.417907 4.591773 3.547760 5.778353 3.103677 6.961607 1.426922 0.000000 3.809010 2.445930 10.598663 9.839449 4.159778 5.017126 4.313426 5.919047 5.637826 5.859366 4.850985 7.134666 4.526279 8.255827 2.486735 1.429015 0.000000 2.361444 3.712884 10.523425 9.233540 5.989846 7.625321 7.128640 8.653412 8.450192 5.834325 4.380604 6.770069 3.768133 8.199215 1.417944 2.429464 2.815227 0.000000 4.987738 2.791902 10.858613 10.374461 3.667533 3.761396 2.876392 4.536936 4.198982 6.316496 5.598517 7.664626 5.415080 8.585826 3.777264 2.454894 1.438938 4.253174 0.000000 4.258487 3.745643 11.724879 10.800765 5.582605 6.262213 5.172944 7.019365 6.521194 6.895405 5.690151 8.121931 5.313542 9.354890 2.876673 2.470123 1.423999 2.445469 2.507830 0.000000 5.250699 2.465897 9.985440 9.728320 2.454932 2.537476 2.504296 3.554712 3.615088 5.764703 5.379382 7.094378 5.292024 7.817375 4.290602 2.863961 2.486367 5.115338 1.389061 3.788980 0.000000 3.688118 4.223791 11.680671 10.520044 6.349813 7.455221 6.541742 8.311251 7.889805 6.875063 5.486971 7.954554 4.999034 9.319847 2.477897 2.823561 2.439831 1.414652 3.774727 1.403853 4.926174 0.000000 6.964463 7.228933 1.406028 1.250477 7.033149 9.734037 11.387851 11.030621 11.985848 3.914926 5.146223 2.551280 5.521009 1.515656 8.011405 8.193204 9.539822 9.254230 9.933208 10.597304 9.177278 10.459812 0.000000 4.429672 1.456766 8.550128 8.273237 1.242362 3.026732 3.838940 4.322859 4.758666 4.440142 4.230062 5.695551 4.137799 6.393047 3.808344 2.524365 2.925061 4.953609 2.485558 4.349032 1.471403 5.176978 7.725799 0.000000 6.693852 3.824080 10.656387 10.659243 3.006831 1.374361 1.409558 2.116176 2.224737 6.791509 6.622779 8.110568 6.629135 8.630303 5.754116 4.327316 3.810749 6.538089 2.462852 4.969015 1.463786 6.221858 9.998722 2.541967 0.000000 4.117127 3.227136 5.120496 4.854752 3.177065 5.952371 7.308465 7.290929 8.047534 1.109229 2.176360 2.188192 2.797898 2.809353 4.600538 4.323770 5.528827 5.967384 5.780161 6.716033 5.042503 6.890738 4.214881 3.643836 5.962676 0.000000 4.668661 4.368765 5.028594 4.872159 4.572360 7.065185 8.257558 8.328736 9.011153 1.108925 2.170047 2.176540 3.499940 2.745398 5.212864 5.158915 6.296347 6.399705 6.661866 7.312242 6.091335 7.347969 4.176200 4.874965 7.010984 1.775772 0.000000 2.682101 2.632776 7.120562 6.407862 3.972237 6.344385 6.931953 7.598719 7.955132 2.167388 1.105774 3.527136 2.164914 4.714822 2.875549 2.927296 4.068477 3.998284 4.747836 4.934554 4.595686 4.897053 6.034837 3.619922 5.833557 2.481873 2.452261 0.000000 2.827237 4.128496 6.529157 5.438901 5.481731 8.048277 8.697503 9.332161 9.727193 2.197162 1.107292 2.864797 2.176254 4.263285 3.661714 4.275948 5.516679 4.571684 6.395511 6.152991 6.317205 5.744904 5.309527 5.260225 7.584099 3.101225 2.523070 1.783164 0.000000 4.257642 4.853439 4.085638 2.793157 5.298721 8.197771 9.497663 9.561366 10.306487 2.196911 2.884527 1.106005 2.820775 2.166878 5.343888 5.652281 7.055408 6.582246 7.637392 8.027558 7.093473 7.813845 2.765475 5.669463 8.154759 2.538912 3.101790 3.881899 3.263206 0.000000 4.700973 5.632804 4.070713 2.882561 6.232776 9.039197 10.225868 10.377075 11.066258 2.187522 2.812831 1.107457 3.438631 2.176236 5.796516 6.250512 7.610720 6.884961 8.279640 8.459799 7.845112 8.134034 2.796680 6.505867 8.934339 3.104450 2.557263 3.807792 2.632978 1.769780 0.000000 2.032410 3.873298 6.493778 4.921172 5.328082 8.103157 8.842593 9.443997 9.886577 2.964978 2.198704 2.967030 1.101625 4.437748 3.337585 4.104450 5.515963 4.385370 6.456669 6.197547 6.338814 5.718857 5.135555 5.151019 7.662161 3.371196 3.947148 3.083263 2.459364 2.433235 3.092569 0.000000 2.135777 2.284569 6.723075 5.647481 3.597631 6.349541 7.183002 7.691301 8.173882 2.720354 2.189366 3.317723 1.101699 4.531649 2.802431 2.932353 4.331821 4.162592 5.009388 5.317501 4.694219 5.238627 5.531970 3.436754 5.956074 2.511255 3.737287 2.602542 3.093493 2.872310 3.932150 1.802508 0.000000 6.223932 5.677337 2.656311 3.151395 5.070212 7.659317 9.411488 8.933531 9.930647 2.793463 4.267394 2.193632 4.738651 1.108352 6.986950 6.832650 8.067130 8.345184 8.235573 9.268909 7.331432 9.380556 2.132974 5.898863 8.017051 2.595439 3.064272 4.893692 4.818120 2.546922 3.103183 4.769887 4.460627 0.000000 6.555140 6.382708 2.592010 3.198290 6.064291 8.580895 10.176468 9.829093 10.746725 2.811497 4.244453 2.199388 5.148154 1.107417 7.363587 7.362559 8.586667 8.611155 8.865038 9.675524 8.090372 9.676756 2.135812 6.733957 8.838116 3.174897 2.545821 4.865786 4.439266 3.099458 2.551481 5.148076 5.222991 1.763236 0.000000 2.506360 4.581566 10.675342 9.200687 6.871373 8.668239 8.222700 9.724798 9.542938 6.162443 4.648668 6.918143 3.983979 8.414639 2.147710 3.409869 3.909360 1.094284 5.346925 3.441927 6.177114 2.189880 9.351080 5.909120 7.611848 6.451268 6.746392 4.461958 4.615840 6.694411 6.878420 4.355735 4.568969 8.680689 8.846156 0.000000 5.952654 3.887766 11.909153 11.465690 4.574866 4.013322 2.466575 4.470768 3.805866 7.368931 6.636151 8.741942 6.477066 9.644037 4.668582 3.447355 2.190192 4.903419 1.095883 2.741188 2.135272 4.135606 11.007581 3.468342 2.639034 6.834917 7.655983 5.741240 7.386807 8.731919 9.343395 7.511620 6.095059 9.277571 9.886792 5.986482 0.000000 5.352893 4.623989 12.707074 11.853960 6.223638 6.427016 4.967187 6.987776 6.286172 7.872536 6.713316 9.146772 6.391507 10.337253 3.971411 3.458433 2.181325 3.445823 2.743709 1.094807 4.129631 2.183361 11.612568 4.983112 5.068612 7.645988 8.230111 5.896677 7.175946 9.076209 9.503353 7.288435 6.351673 10.209760 10.622298 4.360010 2.520604 0.000000 4.531588 5.317813 12.640504 11.397407 7.434419 8.414012 7.316318 9.192327 8.661041 7.846150 6.406857 8.884351 5.922590 10.286609 3.456738 3.917548 3.437999 2.170463 4.674514 2.173043 5.908429 1.094224 11.392812 6.250374 7.137350 7.926457 8.292622 5.844599 6.543797 8.740471 8.983073 6.551999 6.237960 10.398103 10.630624 2.513646 4.857313 2.526368 0.000000 8.916177 9.060073 0.995915 2.391158 8.592039 11.129290 12.956726 12.364581 13.429034 5.805546 7.100905 4.513262 7.470552 3.274645 9.963301 10.094659 11.420454 11.216869 11.723577 12.520672 10.867636 12.418062 1.970537 9.418287 11.557394 6.003094 5.930966 7.954026 7.241092 4.679235 4.680339 7.048335 7.414181 3.559027 3.519025 11.306239 12.784857 13.522330 13.358019 0.000000 9.540728 6.571242 11.675700 12.209346 4.884589 2.099014 3.138821 1.019555 2.119792 8.792968 9.053665 9.977224 9.199515 10.065353 8.748382 7.334600 6.912521 9.620944 5.544759 8.034017 4.507101 9.316623 11.358467 5.125176 3.101813 7.823526 8.857858 8.353084 10.055806 10.089214 10.922397 10.166563 8.407203 9.235935 10.165372 10.683987 5.487955 8.006144 10.207047 12.567369 0.000000 C16H16N4O5 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 0 328.19499999999977 AuxInfo=1/0/N:10,12,11,22,20,18,14,13,19,17,21,15,23,16,25,24,6,7,8,9,3,4,5,1,2/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.2,22.1,23.1/rA:41OOOO1O1N2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s10;s10;s1s11;s12;s1;s2s15;s16;s15;s17;s17;s19;s18s20;s3s4s14;s2s5s21;s6s7s21;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s22;s3;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2671216 0.1010204 0.0747875 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= 16653 NPrTT= 86478 LenC2= 13132 LenP2D= 40655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.31D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 259 260 260 261 261 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1212.40068881495 -1211.49614807269 0.904540742259 -1212.27780011923 -0.781652046534 -1212.73657856501 -0.458778445778 -1212.68570097726 0.050877587751 -1212.86116041051 -0.175459433255 -1212.86919624749 -0.008035836978 -1212.87171181198 -0.002515564493 -1212.87223226888 -0.000520456896 -1212.87235747496 -0.000125206082 -1212.87236532388 -0.000007848924 -1212.87249088321 -0.000125559330 -1212.87249023165 0.000000651562 -1212.87249108719 -0.000000855543 -1212.87249557246 -0.000004485262 -1212.87249590954 -0.000000337087 -1212.87249593982 -0.000000030275 -1212.87249594268 -0.000000002860 -1212.87249594268 0.000000000001 -1212.87249594271 -0.000000000037 -1212.87249594273 -0.000000000017 -1212.87249594 21 1.207420411253e+03 -6.905506311868e+03 2.449114705923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261052 IEndB= 261052 NGot= 402653184 MDV= 402488579 LenX= 402488579 LenY= 402408614 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 1.13D+03 2.52D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 3.61D+02 3.22D+00. 123 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.69D+00 1.32D-01. 123 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.94D-03 4.48D-03. 93 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 9.52D-07 9.14D-05. 23 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 7.00D-11 7.17D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 8.61D-15 9.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 610 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.701 -16.506 321.584 16.430 3.244 112.197 479.962 -2.723 727.598 51.306 14.222 191.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5400.900S 2017-11-13T00:29:39.000+01:00 -18.83627 -18.80945 -18.80081 -18.77200 -18.76781 -14.12909 -14.10034 -14.07680 -14.05838 -10.04954 -10.03838 -9.99875 -9.99627 -9.99090 -9.96506 -9.95645 -9.95102 -9.95025 -9.92965 -9.92888 -9.92835 -9.91746 -9.89952 -9.89947 -9.89754 -1.07368 -1.02922 -1.01559 -0.97606 -0.95994 -0.93573 -0.89763 -0.83795 -0.80849 -0.77196 -0.74211 -0.71782 -0.70957 -0.69417 -0.65239 -0.64624 -0.63216 -0.60682 -0.59931 -0.58479 -0.56292 -0.54180 -0.53703 -0.51862 -0.51094 -0.49341 -0.47547 -0.46042 -0.45768 -0.44395 -0.43941 -0.43603 -0.43207 -0.42594 -0.41164 -0.40658 -0.40227 -0.39402 -0.38386 -0.38149 -0.36947 -0.36131 -0.35919 -0.35249 -0.34366 -0.34098 -0.33962 -0.33616 -0.32502 -0.32144 -0.31335 -0.31090 -0.30547 -0.29763 -0.29214 -0.28668 -0.28255 -0.27569 -0.27418 -0.26762 -0.26475 -0.24185 -0.23360 -0.22504 -0.20472 -0.12417 -0.09600 -0.06352 -0.05093 -0.04413 -0.03425 0.01978 0.03144 0.03844 0.04856 0.05238 0.08400 0.08772 0.09242 0.09812 0.10107 0.10460 0.10916 0.11704 0.12276 0.12350 0.12879 0.13721 0.14096 0.14555 0.14825 0.15137 0.15466 0.15714 0.16701 0.17178 0.17915 0.19105 0.19610 0.20057 0.20781 0.20945 0.21356 0.21462 0.22234 0.22726 0.23211 0.23573 0.24332 0.24717 0.26244 0.26722 0.27124 0.27369 0.28283 0.28615 0.29161 0.29726 0.30120 0.30781 0.31435 0.31738 0.32599 0.33020 0.33332 0.34099 0.34777 0.35119 0.35520 0.35919 0.36700 0.37401 0.37557 0.37848 0.38204 0.38789 0.39362 0.40017 0.40318 0.41081 0.41727 0.42314 0.42564 0.42731 0.43186 0.44711 0.44955 0.45515 0.46205 0.46806 0.48082 0.48234 0.49555 0.49613 0.50364 0.51395 0.52105 0.52471 0.53200 0.54403 0.55442 0.57251 0.58054 0.58432 0.59009 0.59274 0.59717 0.61163 0.61579 0.62855 0.63722 0.64739 0.67354 0.68044 0.68775 0.72518 0.72865 0.73843 0.74360 0.76842 0.79051 0.80264 0.80691 0.81241 0.83306 0.84437 0.84960 0.86329 0.87403 0.88665 0.89995 0.90405 0.91603 0.93803 0.94134 0.96116 0.98174 0.99984 1.00508 1.00587 1.01801 1.03400 1.05348 1.06625 1.07352 1.08703 1.10068 1.11759 1.12502 1.13921 1.14325 1.14924 1.16984 1.18101 1.19923 1.20631 1.23891 1.25447 1.26259 1.28575 1.34339 1.34565 1.38503 1.40679 1.44923 1.47016 1.47650 1.56569 1.67942 1.69307 1.74806 1.81315 22.22959 22.38464 22.43015 22.49355 22.52206 22.53744 22.55671 22.56706 22.60873 22.62599 22.65845 22.66083 22.66466 22.67862 22.73058 22.76453 31.28469 31.39168 31.44991 31.51733 41.45287 41.51474 41.52208 41.54667 41.56397 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 O O O O O N N N N 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 -0.270718 -0.295084 -0.416889 -0.233250 -0.177592 0.013699 -0.140918 -0.362279 -0.005153 -0.381487 -0.406409 -0.373702 -0.312217 -0.480572 0.245470 0.055518 0.442939 -0.368023 -0.361815 -0.430209 0.199276 -0.221687 0.173277 0.078141 -0.050216 0.229098 0.198011 0.227799 0.213907 0.231304 0.211116 0.236033 0.239788 0.258352 0.248697 0.263649 0.296668 0.248515 0.238244 0.375413 0.363307 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N N N N C C C C C C C C C C C C C C C C -0.270718 -0.295084 -0.041475 -0.233250 -0.177592 0.013699 -0.140918 0.001028 -0.005153 0.045623 0.035298 0.068718 0.163604 0.026476 0.245470 0.055518 0.442939 -0.104374 -0.065148 -0.181694 0.199276 0.016557 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