Gaussian 09 GINC-KIMIK2028 CBGUSER 000266218 EM64L-G09RevD.01 4-Mar-2018 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 254.17939999999987 0 1 AuxInfo=1/0/N:12,20,11,9,10,18,17,7,8,16,15,6,14,13,19,5,4,3,2,1/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:41OO1NN2N2CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s6;s7;s8;s9s10;s3;s5;s13;s13;s14;s15;s16s17;s1s2s14;s1;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11308.inp" -scrdir="/scratch/" chk=000266218.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266218 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 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 19 20 19 4 6 12 5 13 7 8 21 9 22 23 10 24 25 11 26 27 11 28 29 30 31 32 33 34 14 15 16 19 17 35 18 36 18 37 38 39 40 41 1.3876 1.4504 1.208 1.3247 1.5029 1.4865 1.2813 1.4285 1.5422 1.5404 1.1282 1.5344 1.1051 1.1077 1.5353 1.1074 1.1054 1.5352 1.108 1.1062 1.5352 1.1062 1.1078 1.1061 1.1067 1.1022 1.1045 1.1062 1.4115 1.4158 1.4082 1.4793 1.3887 1.0901 1.3905 1.0927 1.4046 1.0906 1.0875 1.0942 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 4 6 3 4 3 3 3 7 7 8 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 3 3 3 32 32 33 5 5 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 2 1 1 1 39 39 40 1 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 6 12 12 5 13 7 8 21 8 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 19 19 17 35 35 18 36 36 18 37 37 17 38 38 2 14 14 39 40 41 40 41 41 116.3628 125.5145 113.5276 119.3078 118.4326 117.7364 110.7475 110.2917 107.0033 111.4176 108.8031 108.4358 109.9755 110.6993 109.7235 110.0105 110.0207 106.3507 109.5851 109.9327 111.1281 110.2167 109.492 106.4448 111.5454 109.7007 109.7126 109.8001 109.9932 105.9338 111.2904 109.6828 109.893 110.0359 109.8798 105.9182 111.3482 109.8572 109.7876 109.8684 109.788 106.0531 111.0594 109.1672 111.6109 109.3621 108.1566 107.3935 125.4274 114.958 119.4439 119.4876 122.3024 118.1925 120.0819 119.069 120.8484 120.6583 118.9265 120.4149 120.5447 119.8565 119.5982 119.7672 120.2829 119.9499 120.6862 108.5531 130.715 109.4932 102.6604 109.7484 112.087 110.568 111.9866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 19 19 19 6 12 4 4 4 12 12 12 4 4 4 6 6 6 3 4 4 3 3 3 8 8 8 21 21 21 3 3 3 7 7 7 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 5 5 15 15 5 5 14 14 13 13 19 19 13 13 16 16 13 13 35 35 14 14 36 36 15 15 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 20 20 20 4 4 6 6 6 6 6 6 12 12 12 12 12 12 5 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 2 14 39 40 41 5 5 7 8 21 7 8 21 32 33 34 32 33 34 13 14 15 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 16 19 16 19 17 35 17 35 18 36 18 36 1 2 1 2 18 37 18 37 17 38 17 38 16 38 16 38 0.2106 178.0034 -63.7946 176.9743 57.7426 1.7567 166.9126 90.3112 -145.8823 -28.1304 -74.062 49.7445 167.4964 -119.7654 119.5735 1.0119 46.3989 -74.2622 167.1761 170.8742 -47.1002 137.7013 -179.4284 58.7979 -58.2775 57.4136 -64.3601 178.5645 -62.0853 176.141 59.0655 178.581 57.3031 -60.2758 -58.0012 -179.2791 63.142 61.7156 -59.5624 -177.1412 -55.4545 66.4296 -177.5913 66.7285 -171.3874 -55.4083 -176.427 -54.5429 61.4362 56.7497 178.7498 -65.1967 177.8563 -60.1436 55.9098 -65.3764 56.6236 172.6771 55.0762 177.0225 -66.7208 -66.7505 55.1958 171.4525 177.0513 -61.0024 55.2543 -55.7515 -177.6913 66.0453 -177.5466 60.5136 -55.7498 66.2026 -55.7372 -172.0006 -176.4538 1.9944 -1.4529 176.9952 176.1397 -3.5542 0.6318 -179.0621 1.2747 -178.5321 -177.2371 2.9561 135.0727 -47.4318 -46.46 131.0356 0.3935 -179.8706 -179.9181 -0.1822 -0.2548 179.7728 179.5491 -0.4234 -0.5875 179.385 179.6759 -0.3516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 246 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= 13203 NPrTT= 66913 LenC2= 11492 LenP2D= 36206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.88D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00421 0.00467 0.00486 0.00576 0.00626 0.00687 0.00974 0.01462 0.01768 0.01835 0.01853 0.01860 0.01874 0.02029 0.02051 0.02081 0.02107 0.02132 0.02164 0.02539 0.03627 0.03761 0.03856 0.03951 0.04166 0.04738 0.04769 0.04814 0.05348 0.05511 0.05523 0.05884 0.05957 0.06534 0.07133 0.07477 0.07705 0.07846 0.07882 0.08062 0.08096 0.08107 0.08256 0.08715 0.10146 0.10615 0.11970 0.12027 0.14356 0.15634 0.15889 0.15917 0.15967 0.15997 0.16000 0.16015 0.16021 0.16175 0.16191 0.16410 0.17788 0.21146 0.21933 0.22356 0.22820 0.24037 0.24703 0.24944 0.25010 0.25247 0.25377 0.26307 0.27071 0.27299 0.27837 0.28773 0.28856 0.29005 0.30956 0.31539 0.32786 0.32813 0.32843 0.32878 0.32950 0.32995 0.33008 0.33012 0.33061 0.33093 0.33136 0.33207 0.33419 0.33934 0.34042 0.34304 0.34331 0.34494 0.34551 0.34769 0.34826 0.35134 0.36211 0.37419 0.38493 0.40783 0.41458 0.42681 0.44133 0.45677 0.46273 0.47530 0.49053 0.64596 0.72833 0.94391 RFO step: Lambda=-1.32098061D-07. 1 2 3 0.00211768 0.00000159 0.00000000 0.00000059 0.00000004 0.00000004 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 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 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 2.66340 2.79483 2.37336 2.56288 2.81381 2.77077 2.49664 2.68245 2.93576 2.92025 2.09317 2.92551 2.09735 2.08860 2.92678 2.09112 2.09612 2.92380 2.09619 2.09186 2.92542 2.09181 2.09590 2.09200 2.09758 2.09152 2.08668 2.07898 2.71404 2.68613 2.68639 2.82314 2.65824 2.06893 2.66131 2.06703 2.67827 2.07074 2.06924 2.08564 2.07763 2.08514 2.00666 2.14716 2.00178 2.13316 2.00409 1.96953 1.94667 1.95225 1.82889 1.94659 1.87929 1.90453 1.92551 1.91145 1.90661 1.91040 1.92962 1.87962 1.92021 1.91468 1.92534 1.92812 1.89662 1.87844 1.94603 1.90159 1.91691 1.90633 1.92697 1.86399 1.94370 1.91383 1.90702 1.92561 1.90759 1.86430 1.94076 1.92227 1.90726 1.92133 1.90613 1.86440 1.94159 1.94179 1.87466 1.89603 1.90580 1.90339 2.17792 2.02724 2.07788 2.07513 2.13735 2.06382 2.11265 2.05464 2.11550 2.11781 2.06433 2.10081 2.09489 2.09080 2.09746 2.08567 2.09498 2.10233 2.11958 1.93385 2.22705 1.92922 1.82921 1.92646 1.93993 1.89920 1.93951 -0.00796 3.06021 -1.07427 3.11735 1.02772 -0.08204 3.01044 1.61858 -2.47090 -0.40978 -1.47026 0.72344 2.78456 -2.08206 2.08454 0.00265 1.01086 -1.10573 3.09557 2.97634 -0.67922 2.48048 -3.09601 1.08332 -0.97142 0.99035 -1.11351 3.11494 -1.09864 3.08068 1.02595 3.09060 0.96605 -1.10033 -0.99884 -3.12339 1.09342 1.07518 -1.04938 -3.11575 -0.96434 1.14100 -3.10610 1.14015 -3.03770 -1.00161 -3.07525 -0.96992 1.06617 0.98513 3.12144 -1.12390 3.10166 -1.04521 0.99263 -1.12447 1.01184 3.04968 0.96113 3.09587 -1.14436 -1.14143 0.99331 3.03627 3.09711 -1.05134 0.99162 -0.97141 -3.10670 1.13474 -3.10092 1.04698 -0.99476 1.13729 -0.99800 -3.03974 3.08592 -0.18374 -0.07428 2.93926 -3.09965 0.01225 0.05896 -3.11233 0.03921 -3.12555 -2.97975 0.13868 2.66764 -0.55303 -0.60122 2.46129 -0.00659 3.12576 -3.11745 0.01490 0.01310 3.13315 -3.10485 0.01520 -0.02986 3.13338 3.12101 0.00106 0.00010 -0.00006 -0.00002 0.00001 0.00004 0.00002 -0.00001 -0.00003 -0.00004 0.00001 0.00005 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00008 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 -0.00002 0.00006 -0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 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0.00018 0.00013 0.00007 0.00009 0.00004 0.00000 0.00005 0.00014 -0.00005 0.00000 0.00009 0.00004 0.00008 0.00018 -0.00018 -0.00025 -0.00017 -0.00017 -0.00024 -0.00015 -0.00021 -0.00028 -0.00019 0.00013 0.00005 0.00009 0.00005 -0.00004 0.00001 0.00000 -0.00008 -0.00003 -0.00003 0.00005 0.00001 -0.00002 0.00006 0.00002 -0.00005 0.00003 -0.00001 -0.00031 -0.00004 0.00049 0.00076 0.00021 0.00043 -0.00053 -0.00030 -0.00009 -0.00002 -0.00036 -0.00029 -0.00106 -0.00094 -0.00078 -0.00066 0.00015 -0.00001 -0.00009 -0.00024 -0.00029 -0.00018 -0.00036 -0.00026 0.00026 0.00016 0.00042 0.00032 0.00035 -0.00015 0.00004 0.00008 0.00021 0.00007 -0.00003 -0.00001 -0.00014 0.00002 0.00011 0.00007 -0.00002 -0.00005 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00004 -0.00006 -0.00008 -0.00015 -0.00007 0.00002 -0.00006 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00011 -0.00019 -0.00002 0.00019 -0.00026 0.00002 0.00002 0.00008 -0.00010 0.00015 -0.00014 -0.00003 -0.00005 0.00003 0.00001 -0.00007 -0.00003 0.00011 0.00002 0.00004 0.00004 -0.00006 -0.00005 0.00001 -0.00004 0.00008 -0.00004 0.00002 -0.00006 0.00005 -0.00002 0.00004 0.00001 -0.00006 -0.00001 0.00004 0.00003 -0.00005 0.00002 -0.00006 0.00001 0.00005 -0.00004 0.00018 0.00005 -0.00004 -0.00012 -0.00003 0.00001 0.00005 -0.00005 0.00010 0.00005 -0.00013 0.00002 -0.00004 0.00003 -0.00006 0.00003 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00005 -0.00013 0.00019 0.00011 -0.00004 0.00002 0.00002 -0.00005 -0.00006 -0.00012 0.00009 0.00122 0.00116 0.00123 0.00169 0.00120 -0.00080 -0.00054 -0.00060 -0.00028 -0.00001 -0.00007 0.00072 0.00068 0.00058 0.00023 0.00018 0.00009 0.00004 0.00049 -0.00032 0.00014 0.00024 0.00008 -0.00009 0.00001 -0.00015 -0.00005 0.00005 -0.00010 -0.00004 -0.00001 -0.00006 0.00016 0.00019 0.00014 0.00006 0.00009 0.00004 -0.00002 0.00003 0.00012 -0.00006 -0.00001 0.00007 0.00002 0.00007 0.00015 -0.00018 -0.00024 -0.00016 -0.00015 -0.00022 -0.00013 -0.00020 -0.00027 -0.00018 0.00015 0.00006 0.00011 0.00007 -0.00002 0.00003 0.00002 -0.00006 -0.00002 -0.00005 0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00006 0.00002 -0.00001 -0.00036 -0.00012 0.00047 0.00072 0.00022 0.00046 -0.00054 -0.00030 -0.00006 0.00003 -0.00030 -0.00021 -0.00137 -0.00116 -0.00111 -0.00090 0.00018 0.00003 -0.00007 -0.00022 -0.00030 -0.00018 -0.00039 -0.00027 0.00024 0.00012 0.00040 0.00027 2.66376 2.79468 2.37340 2.56296 2.81402 2.77084 2.49660 2.68244 2.93562 2.92027 2.09328 2.92558 2.09733 2.08854 2.92679 2.09112 2.09610 2.92379 2.09617 2.09185 2.92539 2.09180 2.09588 2.09198 2.09757 2.09153 2.08670 2.07896 2.71400 2.68607 2.68632 2.82298 2.65818 2.06895 2.66125 2.06703 2.67827 2.07070 2.06922 2.08563 2.07763 2.08514 2.00655 2.14697 2.00176 2.13335 2.00383 1.96955 1.94669 1.95232 1.82879 1.94673 1.87915 1.90449 1.92547 1.91148 1.90662 1.91033 1.92959 1.87973 1.92023 1.91472 1.92537 1.92806 1.89657 1.87844 1.94599 1.90166 1.91687 1.90635 1.92690 1.86404 1.94368 1.91387 1.90703 1.92555 1.90758 1.86435 1.94079 1.92222 1.90727 1.92127 1.90614 1.86445 1.94155 1.94197 1.87471 1.89599 1.90568 1.90336 2.17793 2.02730 2.07783 2.07523 2.13741 2.06369 2.11267 2.05460 2.11553 2.11774 2.06437 2.10084 2.09491 2.09081 2.09744 2.08569 2.09500 2.10230 2.11953 1.93371 2.22724 1.92933 1.82917 1.92648 1.93996 1.89915 1.93945 -0.00808 3.06030 -1.07306 3.11850 1.02896 -0.08036 3.01164 1.61778 -2.47144 -0.41038 -1.47054 0.72343 2.78449 -2.08135 2.08522 0.00323 1.01108 -1.10554 3.09565 2.97638 -0.67873 2.48017 -3.09587 1.08356 -0.97133 0.99027 -1.11350 3.11480 -1.09869 3.08073 1.02584 3.09056 0.96604 -1.10039 -0.99868 -3.12320 1.09356 1.07524 -1.04929 -3.11571 -0.96436 1.14102 -3.10598 1.14009 -3.03771 -1.00153 -3.07524 -0.96985 1.06633 0.98495 3.12120 -1.12406 3.10151 -1.04543 0.99250 -1.12468 1.01157 3.04950 0.96128 3.09593 -1.14425 -1.14136 0.99329 3.03629 3.09714 -1.05140 0.99161 -0.97146 -3.10666 1.13474 -3.10096 1.04702 -0.99476 1.13723 -0.99797 -3.03976 3.08556 -0.18385 -0.07380 2.93997 -3.09943 0.01271 0.05841 -3.11263 0.03915 -3.12552 -2.98005 0.13846 2.66627 -0.55419 -0.60233 2.46039 -0.00641 3.12579 -3.11752 0.01469 0.01280 3.13296 -3.10524 0.01492 -0.02961 3.13350 3.12140 0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000017 0.008634 0.002117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.213656e-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 1 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 19 20 19 4 6 12 5 13 7 8 21 9 22 23 10 24 25 11 26 27 11 28 29 30 31 32 33 34 14 15 16 19 17 35 18 36 18 37 38 39 40 41 1.4094 1.479 1.2559 1.3562 1.489 1.4662 1.3212 1.4195 1.5535 1.5453 1.1077 1.5481 1.1099 1.1052 1.5488 1.1066 1.1092 1.5472 1.1093 1.107 1.5481 1.1069 1.1091 1.107 1.11 1.1068 1.1042 1.1001 1.4362 1.4214 1.4216 1.4939 1.4067 1.0948 1.4083 1.0938 1.4173 1.0958 1.095 1.1037 1.0994 1.1034 -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 = -0.0001|-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 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 19 4 4 6 3 4 3 3 3 7 7 8 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 3 3 3 32 32 33 5 5 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 2 1 1 1 39 39 40 1 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 6 12 12 5 13 7 8 21 8 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 19 19 17 35 35 18 36 36 18 37 37 17 38 38 2 14 14 39 40 41 40 41 41 114.9732 123.0234 114.6934 122.221 114.8257 112.8458 111.5362 111.8556 104.7876 111.5312 107.6755 109.1213 110.3238 109.5181 109.2408 109.4577 110.559 107.6942 110.0197 109.7029 110.3138 110.4729 108.6682 107.6265 111.4994 108.9529 109.8308 109.2245 110.4072 106.7988 111.3658 109.6541 109.2643 110.3292 109.2967 106.8166 111.1976 110.1381 109.2778 110.0841 109.2131 106.8221 111.245 111.2565 107.4098 108.6344 109.1944 109.0562 124.7856 116.1526 119.0539 118.8963 122.4614 118.2482 121.0461 117.7223 121.2092 121.3415 118.2775 120.3676 120.0285 119.7938 120.1756 119.5003 120.0333 120.4548 121.4427 110.8013 127.6004 110.5361 104.8059 110.378 111.15 108.8164 111.1256 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 19 19 19 6 12 4 4 4 12 12 12 4 4 4 6 6 6 3 4 4 3 3 3 8 8 8 21 21 21 3 3 3 7 7 7 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 5 5 15 15 5 5 14 14 13 13 19 19 13 13 16 16 13 13 35 35 14 14 36 36 15 15 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 19 19 20 20 20 4 4 6 6 6 6 6 6 12 12 12 12 12 12 5 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 2 14 39 40 41 5 5 7 8 21 7 8 21 32 33 34 32 33 34 13 14 15 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 16 19 16 19 17 35 17 35 18 36 18 36 1 2 1 2 18 37 18 37 17 38 17 38 16 38 16 -0.4559 175.3373 -61.5514 178.6109 58.8841 -4.7008 172.4853 92.7381 -141.5722 -23.4789 -84.2397 41.45 159.5433 -119.2935 119.4352 0.1517 57.9178 -63.3535 177.363 170.5319 -38.9165 142.1213 -177.3881 62.0696 -55.658 56.7431 -63.7992 178.4732 -62.9476 176.5101 58.7825 177.0785 55.3504 -63.0441 -57.2291 -178.9572 62.6484 61.6032 -60.1249 -178.5193 -55.2527 65.3743 -177.9664 65.3258 -174.0472 -57.3878 -176.1991 -55.5721 61.0873 56.4437 178.8453 -64.3949 177.7123 -59.8862 56.8736 -64.4275 57.974 174.7338 55.0687 177.3801 -65.567 -65.3991 56.9123 173.9653 177.4515 -60.2371 56.8158 -55.658 -178.0006 65.0159 -177.6696 59.9878 -56.9958 65.1617 -57.1809 -174.1645 176.8099 -10.5274 -4.2557 168.407 -177.5969 0.7017 3.3781 -178.3233 2.2464 -179.0808 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17939999999987 AuxInfo=1/0/N:12,20,11,9,10,18,17,7,8,16,15,6,14,13,19,5,4,3,2,1/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:41OO1NN2N2CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s6;s7;s8;s9s10;s3;s5;s13;s13;s14;s15;s16s17;s1s2s14;s1;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.257313 0.000000 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1.466228 2.377102 3.570362 2.587487 3.367305 3.004798 4.753977 4.505701 5.007837 0.000000 3.700351 3.097425 3.516348 2.284003 1.419492 4.127326 4.785715 5.435790 5.801206 6.336703 6.790503 4.658983 0.000000 2.390355 2.469582 4.142122 2.865541 2.530576 4.992573 5.902159 6.094202 6.980814 7.133660 7.804225 5.028260 1.436207 0.000000 4.837839 4.446784 4.621976 3.480069 2.411246 5.012441 5.333342 6.423826 6.176381 7.126288 7.361624 5.818673 1.421437 2.462923 0.000000 2.774402 3.619195 5.534443 4.222893 3.795778 6.375397 7.195156 7.504302 8.236119 8.496530 9.134879 6.369103 2.461049 1.421579 2.814961 0.000000 5.031104 5.160435 5.897405 4.660598 3.719080 6.384501 6.735646 7.763020 7.563854 8.478376 8.752233 7.004707 2.462040 2.845738 1.406682 2.440846 0.000000 4.174331 4.831701 6.282218 4.960959 4.264780 6.973826 7.559403 8.242072 8.498782 9.098945 9.562133 7.241290 2.849032 2.467153 2.445980 1.408302 1.417281 0.000000 1.409411 1.255928 3.907927 2.888892 3.057454 4.866896 6.063395 5.652047 7.170058 6.817728 7.723563 4.544025 2.568614 1.493940 3.844053 2.502609 4.328094 3.806487 0.000000 1.478961 2.702425 5.483326 4.777178 5.338472 6.586160 7.914945 6.978374 9.078107 8.269761 9.369672 5.547470 4.965737 3.749143 6.199800 4.199883 6.469798 5.605952 2.435952 0.000000 5.824601 3.850284 2.070259 2.551532 2.274151 1.107659 2.164565 2.176317 2.778617 2.776696 3.338563 3.419844 3.571473 4.491222 4.377472 5.822239 5.727530 6.348714 4.491209 6.426610 0.000000 7.696351 6.174509 2.785846 3.805967 4.146611 2.190304 1.109868 2.835558 2.184757 3.403103 2.843271 3.139898 5.513851 6.544507 6.122573 7.850296 7.501949 8.272782 6.609699 8.260521 3.085876 0.000000 7.071931 5.645043 2.729399 3.159314 2.969831 2.183275 1.105239 3.511272 2.195437 3.983288 3.518880 3.714953 4.217226 5.462296 4.553396 6.649630 5.930377 6.855857 5.879335 7.903727 2.478300 1.788580 0.000000 6.217342 4.099731 2.733562 3.756259 4.211044 2.183023 3.518123 1.106571 3.995610 2.195933 3.519791 3.145468 5.401320 5.820414 6.527929 7.217039 7.784343 8.091594 5.149328 6.239384 2.509675 3.839551 4.344363 0.000000 7.248321 5.390075 2.804006 4.139280 4.767802 2.192842 2.835836 1.109219 3.390851 2.174601 2.822232 2.756637 6.123072 6.743536 7.139819 8.163889 8.483808 8.940476 6.240752 7.355473 3.100464 2.658272 3.840706 1.788357 0.000000 8.318525 6.406479 4.169616 4.770227 4.255072 2.818127 2.177751 3.407468 1.109255 2.834324 2.180484 5.289876 5.446411 6.664000 5.688285 7.844511 7.031815 8.014538 6.961216 9.008432 2.593708 3.093449 2.493579 4.233330 4.076394 0.000000 9.331686 7.576901 4.692034 5.474896 5.228465 3.508033 2.187408 3.994782 1.106965 3.516571 2.193996 5.467078 6.493300 7.753356 6.702889 8.953272 8.061523 9.098295 8.060447 10.014592 3.790609 2.502864 2.541171 5.041902 4.213515 1.779207 0.000000 8.682018 6.482102 4.687236 5.828810 6.004766 3.496365 3.993764 2.185706 3.515811 1.106941 2.193740 5.098770 7.299640 7.989228 8.156295 9.361307 9.490094 10.042033 7.522451 8.740226 3.789177 4.231508 5.033228 2.530709 2.491982 3.843763 4.361250 0.000000 7.871128 5.619386 4.160350 5.013738 4.835180 2.803979 3.396825 2.182272 2.833524 1.109100 2.182060 5.054404 6.032568 6.826384 6.744222 8.124772 8.042820 8.670543 6.577260 8.152125 2.587343 4.080692 4.209017 2.506518 3.089257 2.662915 3.845005 1.779268 0.000000 9.887083 7.776021 5.421089 6.431097 6.271940 3.975258 3.517764 3.517282 2.190611 2.190677 1.107041 6.105912 7.581468 8.629134 8.045936 9.920862 9.409960 10.278207 8.590734 10.276885 4.152787 3.852694 4.359967 4.361237 3.830212 2.499850 2.538146 2.535315 2.502567 0.000000 9.404692 7.456087 4.604909 5.806164 5.990116 3.398330 2.842465 2.835565 2.181724 2.181638 1.109994 4.925972 7.396372 8.375217 8.027235 9.736928 9.432380 10.214825 8.227159 9.727295 4.036997 2.677285 3.856192 3.845581 2.647406 3.093696 2.504527 2.504241 3.094388 1.780130 0.000000 6.288485 5.203625 2.133275 3.122492 4.198129 2.890078 3.164635 3.271248 4.542669 4.620641 4.813230 1.106784 5.359923 5.894175 6.368804 7.205872 7.596311 7.962129 5.561859 6.601977 3.890128 2.591598 3.546791 3.705414 2.746002 5.264711 5.075374 5.197542 5.331753 5.917015 4.527649 0.000000 5.480048 4.160031 2.131452 3.121516 4.263750 2.925957 3.934248 2.772624 5.121178 4.297695 5.048823 1.104224 5.338542 5.553755 6.588801 6.913709 7.760264 7.902444 4.806287 5.468243 3.734481 3.710056 4.494341 2.644401 2.409637 5.663896 5.923768 4.677543 4.894453 6.111796 4.927416 1.795912 0.000000 4.638105 3.978032 2.079765 2.369012 3.682136 3.469189 4.222971 4.035683 5.687286 5.549739 6.064674 1.100146 4.495196 4.644774 5.684709 5.880162 6.728590 6.810219 4.138906 4.938697 4.136341 4.022258 4.347921 4.036954 3.842807 6.152215 6.360985 6.153449 6.015795 7.160531 6.003179 1.798872 1.795242 0.000000 5.802113 5.146578 4.668400 3.739040 2.574564 4.809032 4.838884 6.276047 5.536341 6.814844 6.841345 5.934286 2.160328 3.443173 1.094831 3.909555 2.184820 3.446670 4.716376 7.115007 4.185834 5.664760 3.960846 6.550257 6.986107 5.010908 5.939311 7.890095 6.444715 7.458588 7.520635 6.331129 6.755503 5.951278 0.000000 2.412753 3.827446 6.198164 4.927218 4.686264 7.128490 8.062626 8.138719 9.137342 9.194362 9.943434 6.882810 3.444986 2.165787 3.908584 1.093823 3.436609 2.176530 2.674792 3.707328 6.614278 8.671657 7.586701 7.734319 8.765215 8.774019 9.899355 9.990979 8.831640 10.748794 10.520512 7.782008 7.325348 6.300277 5.003109 0.000000 6.099132 6.230753 6.772465 5.589150 4.581111 7.150091 7.327716 8.568001 8.044156 9.174364 9.319502 7.908867 3.450849 3.941458 2.170557 3.435907 1.095789 2.184196 5.422098 7.543197 6.474295 8.108434 6.442727 8.667260 9.297167 7.456567 8.432133 10.215190 8.708377 9.907086 10.022078 8.419103 8.708954 7.665004 2.518542 4.346587 0.000000 4.810319 5.739780 7.360488 6.029789 5.359343 8.068553 8.638578 9.328042 9.560625 10.175283 10.640057 8.277207 3.943979 3.455694 3.440272 2.173926 2.186525 1.094992 4.671623 6.188803 7.432189 9.346502 7.908789 9.151798 10.027540 9.049296 10.135944 11.112288 9.719287 11.337173 11.302992 8.998599 8.931138 7.790126 4.357688 2.509371 2.523089 0.000000 2.133222 2.704886 5.885868 5.249983 5.653244 6.801678 8.216992 7.070697 9.243156 8.235885 9.442550 6.090323 5.284614 4.083054 6.493004 4.503309 6.749159 5.883537 2.738586 1.103676 6.520385 8.654342 8.269603 6.229075 7.552121 9.085570 10.235389 8.645094 8.007517 10.276206 9.880397 7.183004 5.899023 5.639814 7.401261 3.989670 7.808945 6.440637 0.000000 2.055998 3.771645 6.392916 5.638968 6.229074 7.576537 8.854105 7.993747 10.074026 9.322724 10.396294 6.336534 5.741099 4.445157 6.887993 4.631251 6.998840 5.992799 3.320136 1.099433 7.456859 9.145424 8.794975 7.272476 8.306329 10.028681 10.981121 9.785399 9.235633 11.325153 10.713733 7.342853 6.284601 5.605536 7.852007 3.945096 8.037240 6.426833 1.817273 0.000000 2.131039 2.661027 4.905245 4.423990 5.209315 6.047465 7.391074 6.302674 8.585928 7.666399 8.773097 4.752413 5.122977 4.118055 6.462070 4.845254 6.935122 6.238981 2.716480 1.103408 6.050340 7.626867 7.489206 5.558935 6.558741 8.634548 9.521566 8.073856 7.674936 9.717208 9.034191 5.794109 4.557970 4.164337 7.274028 4.533222 8.026382 6.932730 1.794765 1.816787 0.000000 0.5400041 0.1880144 0.1532869 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= 235 235 235 235 235 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 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= 13203 NPrTT= 66913 LenC2= 11543 LenP2D= 36332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.21D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -897.255983782151 -897.226871649578 0.029112132573 -897.531055926019 -0.304184276441 -897.517198994154 0.013856931864 -897.635357903729 -0.118158909575 -897.656455591512 -0.021097687782 -897.660108647366 -0.003653055855 -897.660692954866 -0.000584307500 -897.660779589721 -0.000086634855 -897.660782168756 -0.000002579035 -897.661117883703 -0.000335714946 -897.661118581522 -0.000000697819 -897.661118418860 0.000000162662 -897.661118729767 -0.000000310907 -897.661118740220 -0.000000010454 -897.661118743799 -0.000000003579 -897.661118744100 -0.000000000301 -897.661118744157 -0.000000000057 -897.661118744160 -0.000000000004 -897.661118744 19 8.939682136183e+02 -5.200540237280e+03 1.855008192171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.94068859e-01 2.87454913e-01 -6.52410127e-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 8 8 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 -0.015140567 -0.010951374 -0.010499887 0.051210256 0.032873381 0.037832653 0.022798287 0.007963858 -0.011866884 -0.029786260 0.015360811 -0.021483371 -0.000056894 -0.024501539 0.025701974 -0.010555309 0.001574551 0.004112831 -0.005813802 -0.007618473 -0.000586783 -0.004162843 0.004309438 0.003259080 0.004314345 -0.007149358 -0.000801402 0.004215695 0.005311971 0.004406434 0.006666604 -0.002382101 0.003521769 -0.001225208 0.006001635 0.006271408 0.020720591 -0.003312416 -0.000894438 0.002512228 0.002659358 -0.001535348 0.006500552 0.000957096 0.000935040 -0.006211131 0.008098468 -0.000662221 -0.005109272 -0.011629381 0.000113347 -0.008861655 -0.006067141 0.001473393 -0.035498402 -0.027080301 -0.027865836 -0.004115020 0.001251959 -0.003247867 0.002029971 0.003895041 -0.012360805 0.002000803 0.002739215 -0.000923939 -0.000509375 0.001072008 0.000871884 -0.000981037 -0.000944892 -0.000193434 0.001538543 -0.001187949 -0.001945837 -0.001000829 0.000940770 0.000856598 0.000460766 -0.000765921 -0.000595428 0.000559603 0.000874758 0.000022365 -0.001192952 -0.001278926 -0.000096296 0.000707083 -0.000405939 0.000670119 -0.000324344 0.001137086 -0.002107175 0.002350381 -0.000826331 -0.000183746 0.002416468 0.000323218 -0.001973389 -0.000392731 -0.005349165 0.007526337 0.003251030 -0.000230102 -0.000239545 -0.000369804 0.000850031 0.000036177 -0.000434387 -0.003726830 -0.000100857 -0.004861609 -0.001408549 0.001214965 -0.000295072 0.006636556 0.004054470 -0.001584248 0.006617696 -0.001610948 0.004229546 0.005367785 -0.001105410 0.051210256 0.010635933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -897.675450093921 -897.675500535140 -0.000050441218 -897.675499722400 0.000000812740 -897.675976285368 -0.000476562968 -897.675976262744 0.000000022624 -897.675976742048 -0.000000479304 -897.675977305005 -0.000000562957 -897.675977353758 -0.000000048753 -897.675977361610 -0.000000007852 -897.675977362452 -0.000000000843 -897.675977362567 -0.000000000115 -897.675977362576 -0.000000000010 -897.675977363 12 8.932655278822e+02 -5.199125301655e+03 1.854830895277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13242 0.85927 0.95158 0.89809 1.17546 1.00183 1.23310 0.38055 0.20836 0.44493 1.13253 0.85916 0.97414 0.86310 1.09079 1.24173 1.04461 0.30560 0.38089 0.35945 1.15928 0.83097 0.83178 0.71991 0.92634 1.07028 1.03690 0.07410 0.25397 0.20146 1.16015 0.82986 0.92254 0.84623 0.94448 0.87806 0.96517 0.15019 0.13134 0.19769 1.15980 0.83020 0.88514 0.83921 1.02515 0.91928 0.94580 0.22662 0.14430 0.19766 1.17435 0.81410 0.73263 0.55792 0.83578 0.88665 0.87108 0.00607 -0.00071 0.09671 1.17430 0.81421 0.72456 0.62453 0.88696 0.88638 0.88396 0.13636 0.14878 0.14864 1.17428 0.81420 0.72099 0.65020 0.88615 0.88237 0.89568 0.12518 0.15718 0.13933 1.17430 0.81427 0.72297 0.62747 0.87718 0.88582 0.89087 0.11105 0.13614 0.14956 1.17430 0.81424 0.72200 0.63291 0.87926 0.89007 0.88390 0.12169 0.12362 0.15721 1.17430 0.81428 0.72319 0.62612 0.88330 0.86176 0.90753 0.14643 0.07802 0.17620 1.17423 0.81439 0.73664 0.69936 0.97492 0.88205 0.84173 0.22232 0.15211 0.13191 1.17440 0.81386 0.76799 0.37577 0.84266 0.93463 0.79205 0.05963 -0.05400 0.17885 1.17430 0.81390 0.75118 0.45001 0.92012 0.87622 0.82015 -0.14929 -0.07376 0.24057 1.17438 0.81405 0.75332 0.54786 0.93611 0.91247 0.76846 0.09063 0.12659 0.24419 1.17441 0.81400 0.75569 0.56280 0.92322 0.93767 0.74223 0.10888 0.07830 0.22984 1.17443 0.81415 0.75790 0.52212 0.91502 0.93748 0.74724 -0.03395 0.13205 0.24376 1.17439 0.81417 0.75292 0.52545 0.93298 0.90933 0.76958 0.12973 -0.00923 0.24947 1.17464 0.81384 0.80256 0.27608 0.78391 0.90619 0.74767 0.11116 0.06617 0.14804 1.17437 0.81434 0.75124 0.66613 0.97781 0.67595 0.97557 0.20238 0.05973 0.20442 0.50773 0.23066 0.51344 0.30130 0.51305 0.25352 0.51294 0.26150 0.51478 0.29283 0.51274 0.28374 0.51461 0.28373 0.51475 0.28284 0.51291 0.28381 0.51491 0.28211 0.51337 0.29793 0.51121 0.26347 0.51218 0.24466 0.50716 0.23513 0.51261 0.24269 0.51288 0.22524 0.51588 0.25615 0.51566 0.25496 0.51014 0.25156 0.51362 0.25700 0.51008 0.25312 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 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 -0.285574 -0.251981 -0.104987 -0.025702 -0.173164 0.025443 -0.428683 -0.445561 -0.389619 -0.399209 -0.391136 -0.629667 0.114152 0.176592 -0.368062 -0.327057 -0.210205 -0.248791 0.169743 -0.501930 0.261615 0.185267 0.233438 0.225552 0.192388 0.203521 0.201660 0.202406 0.203282 0.202977 0.188703 0.225316 0.243153 0.257711 0.244701 0.261881 0.227972 0.229382 0.238303 0.229373 0.236794 0.00000 8.20013035e-01 4.09541810e-01 -5.13156847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0843 1.0410 -1.3043 2.6700 -101.8432 -106.0081 -119.8828 -0.4016 -3.8103 -5.6300 7.4015 3.2366 -10.6381 -0.4016 -3.8103 -5.6300 -71.1566 14.9813 8.7733 -56.1378 13.3233 13.3943 2.2217 13.1231 -0.9798 2.2416 -6622.6825 -1919.6316 -612.4561 -61.8428 -92.7646 -117.4565 79.4713 -54.2370 120.9171 -1339.2794 -1274.1059 -470.6536 16.3543 -22.0954 -36.5470 0 -897.6759774 6.454E-9 2.841E-5 5.502821,2.4063569,-7.909178,-0.2986047,-2.832872,-4.1857712 C01 [X(C15H21N3O2)] 0.820013 0.4095418 -0.5131568 @ -0.000075488 0.000095776 -0.000089738 -0.000020005 0.000013925 -0.000027194 0.000013280 0.000002677 -0.000003788 -0.000033442 -0.000038006 -0.000038673 0.000002124 0.000026751 0.000011896 0.000070943 -0.000040611 -0.000033531 -0.000039810 0.000012175 -0.000023584 -0.000008183 0.000006597 -0.000020954 0.000006115 -0.000002178 0.000033354 0.000007039 0.000012273 0.000009198 -0.000003498 0.000021531 -0.000018894 -0.000041713 0.000009558 0.000012683 0.000013755 0.000001291 0.000049180 -0.000000070 0.000015982 -0.000011206 -0.000025692 0.000001000 -0.000017355 0.000009777 0.000007649 0.000007089 0.000026874 0.000006897 0.000013617 0.000013669 0.000007516 0.000017620 0.000077664 -0.000139072 0.000108160 -0.000003410 -0.000048241 0.000018435 -0.000022387 -0.000015344 0.000033809 -0.000003191 -0.000000158 0.000015295 0.000011686 0.000015330 0.000016384 0.000003449 0.000012156 -0.000001532 -0.000004012 0.000002125 0.000005749 0.000009295 0.000015187 -0.000000864 0.000005251 0.000014038 0.000003874 0.000002837 0.000004399 -0.000010678 0.000007107 0.000015391 -0.000012194 -0.000007022 0.000017316 -0.000003459 -0.000005287 0.000007944 0.000001307 -0.000010328 -0.000012144 -0.000014518 -0.000001914 0.000012014 -0.000024765 0.000008451 -0.000006249 -0.000008003 0.000008102 -0.000000362 0.000018791 -0.000000271 -0.000011714 -0.000002969 0.000010097 0.000010534 0.000013182 0.000015922 -0.000006046 0.000017962 0.000004456 -0.000008706 -0.000021652 -0.000005303 -0.000027146 -0.000008096 -0.000016867 -0.000012056 -0.000013939 254.17939999999987 AuxInfo=1/0/N:12,20,11,9,10,18,17,7,8,16,15,6,14,13,19,5,4,3,2,1/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:41OO1NN2N2CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s6;s7;s8;s9s10;s3;s5;s13;s13;s14;s15;s16s17;s1s2s14;s1;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000266218 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:12,20,11,9,10,18,17,7,8,16,15,6,14,13,19,5,4,3,2,1/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:41OO1NN2N2CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s6;s7;s8;s9s10;s3;s5;s13;s13;s14;s15;s16s17;s1s2s14;s1;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12042.inp" -scrdir="/scratch/" chk=000266218-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 000266218 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 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000617 0.000128 0.064303 0.026996 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.079750e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1553.3529099813 242 564 242 74 74 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 0 254.17939999999987 AuxInfo=1/0/N:12,20,11,9,10,18,17,7,8,16,15,6,14,13,19,5,4,3,2,1/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:41OO1NN2N2CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s6;s7;s8;s9s10;s3;s5;s13;s13;s14;s15;s16s17;s1s2s14;s1;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326058 0.000000 4.957134 3.470763 0.000000 3.961386 2.835351 1.356218 0.000000 4.324136 3.090626 2.255968 1.321163 0.000000 6.082793 4.229192 1.489005 2.501511 2.724697 0.000000 7.266782 5.610989 2.515738 3.371848 3.407081 1.553538 0.000000 6.784968 4.747370 2.513635 3.710050 4.099967 1.545330 2.561971 0.000000 8.461461 6.596923 3.873158 4.708915 4.483695 2.545744 1.548114 2.992006 0.000000 8.044754 5.872856 3.867884 4.949782 5.019844 2.534857 2.988175 1.548787 2.553915 0.000000 8.981604 6.937557 4.376726 5.451668 5.426930 2.975173 2.558549 2.557784 1.547205 1.548066 0.000000 5.277902 4.130306 1.466229 2.377102 3.570362 2.587488 3.367305 3.004798 4.753977 4.505702 5.007837 0.000000 3.700352 3.097425 3.516348 2.284003 1.419491 4.127326 4.785715 5.435790 5.801205 6.336703 6.790502 4.658983 0.000000 2.390354 2.469582 4.142122 2.865541 2.530576 4.992574 5.902159 6.094201 6.980814 7.133660 7.804225 5.028260 1.436208 0.000000 4.837839 4.446783 4.621975 3.480069 2.411246 5.012441 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1.109256 2.834323 2.180484 5.289877 5.446411 6.664000 5.688285 7.844511 7.031815 8.014537 6.961216 9.008431 2.593708 3.093449 2.493579 4.233330 4.076393 0.000000 9.331686 7.576901 4.692034 5.474897 5.228466 3.508033 2.187408 3.994782 1.106965 3.516572 2.193996 5.467079 6.493299 7.753356 6.702888 8.953272 8.061523 9.098294 8.060447 10.014591 3.790609 2.502864 2.541171 5.041902 4.213515 1.779207 0.000000 8.682018 6.482102 4.687236 5.828810 6.004766 3.496365 3.993764 2.185707 3.515811 1.106941 2.193740 5.098770 7.299640 7.989228 8.156295 9.361307 9.490095 10.042033 7.522451 8.740225 3.789177 4.231508 5.033228 2.530710 2.491982 3.843763 4.361251 0.000000 7.871127 5.619386 4.160349 5.013738 4.835179 2.803978 3.396825 2.182272 2.833524 1.109100 2.182061 5.054404 6.032567 6.826384 6.744221 8.124771 8.042820 8.670542 6.577259 8.152123 2.587343 4.080693 4.209016 2.506518 3.089257 2.662915 3.845005 1.779269 0.000000 9.887083 7.776021 5.421089 6.431097 6.271940 3.975257 3.517763 3.517282 2.190611 2.190677 1.107041 6.105912 7.581467 8.629134 8.045936 9.920861 9.409960 10.278207 8.590733 10.276884 4.152787 3.852694 4.359966 4.361237 3.830211 2.499849 2.538147 2.535315 2.502568 0.000000 9.404693 7.456087 4.604909 5.806165 5.990116 3.398330 2.842465 2.835566 2.181724 2.181639 1.109994 4.925972 7.396372 8.375217 8.027235 9.736929 9.432380 10.214825 8.227159 9.727294 4.036998 2.677285 3.856192 3.845581 2.647406 3.093696 2.504527 2.504241 3.094389 1.780130 0.000000 6.288486 5.203624 2.133275 3.122491 4.198128 2.890077 3.164634 3.271248 4.542669 4.620640 4.813229 1.106784 5.359923 5.894175 6.368803 7.205871 7.596311 7.962129 5.561858 6.601976 3.890128 2.591598 3.546791 3.705413 2.746002 5.264710 5.075373 5.197541 5.331752 5.917014 4.527649 0.000000 5.480049 4.160031 2.131452 3.121516 4.263750 2.925957 3.934248 2.772624 5.121178 4.297695 5.048823 1.104224 5.338542 5.553756 6.588801 6.913709 7.760264 7.902444 4.806287 5.468243 3.734482 3.710056 4.494341 2.644400 2.409637 5.663896 5.923768 4.677543 4.894453 6.111795 4.927416 1.795911 0.000000 4.638105 3.978033 2.079765 2.369012 3.682137 3.469190 4.222971 4.035684 5.687286 5.549739 6.064674 1.100147 4.495196 4.644774 5.684708 5.880162 6.728590 6.810219 4.138905 4.938697 4.136342 4.022258 4.347921 4.036954 3.842808 6.152215 6.360985 6.153449 6.015796 7.160531 6.003179 1.798872 1.795243 0.000000 5.802113 5.146577 4.668399 3.739040 2.574564 4.809032 4.838885 6.276047 5.536341 6.814844 6.841344 5.934286 2.160327 3.443173 1.094831 3.909555 2.184819 3.446670 4.716375 7.115006 4.185834 5.664760 3.960845 6.550256 6.986107 5.010908 5.939311 7.890096 6.444715 7.458588 7.520635 6.331129 6.755503 5.951278 0.000000 2.412753 3.827446 6.198163 4.927217 4.686263 7.128490 8.062626 8.138719 9.137342 9.194362 9.943433 6.882810 3.444986 2.165786 3.908584 1.093822 3.436609 2.176530 2.674792 3.707328 6.614277 8.671657 7.586700 7.734318 8.765216 8.774019 9.899355 9.990979 8.831639 10.748793 10.520512 7.782007 7.325349 6.300276 5.003109 0.000000 6.099133 6.230752 6.772465 5.589150 4.581110 7.150091 7.327716 8.568001 8.044156 9.174364 9.319502 7.908867 3.450849 3.941458 2.170557 3.435907 1.095789 2.184196 5.422098 7.543197 6.474294 8.108434 6.442727 8.667259 9.297167 7.456567 8.432132 10.215191 8.708377 9.907086 10.022078 8.419102 8.708954 7.665004 2.518542 4.346587 0.000000 4.810319 5.739780 7.360488 6.029789 5.359343 8.068553 8.638579 9.328041 9.560625 10.175283 10.640056 8.277207 3.943979 3.455694 3.440272 2.173926 2.186525 1.094992 4.671623 6.188802 7.432189 9.346501 7.908789 9.151797 10.027540 9.049296 10.135944 11.112288 9.719287 11.337173 11.302992 8.998598 8.931138 7.790126 4.357688 2.509371 2.523089 0.000000 2.133222 2.704886 5.885868 5.249983 5.653244 6.801678 8.216992 7.070696 9.243156 8.235885 9.442550 6.090323 5.284615 4.083053 6.493003 4.503309 6.749159 5.883537 2.738586 1.103675 6.520385 8.654342 8.269603 6.229075 7.552121 9.085570 10.235389 8.645094 8.007517 10.276206 9.880397 7.183004 5.899024 5.639814 7.401261 3.989670 7.808946 6.440637 0.000000 2.055998 3.771646 6.392916 5.638967 6.229074 7.576537 8.854106 7.993746 10.074026 9.322723 10.396293 6.336534 5.741100 4.445157 6.887993 4.631251 6.998841 5.992800 3.320137 1.099434 7.456859 9.145424 8.794974 7.272476 8.306329 10.028681 10.981121 9.785399 9.235633 11.325153 10.713733 7.342853 6.284602 5.605535 7.852008 3.945096 8.037241 6.426833 1.817274 0.000000 2.131039 2.661028 4.905244 4.423989 5.209315 6.047465 7.391074 6.302674 8.585928 7.666399 8.773096 4.752413 5.122978 4.118055 6.462070 4.845254 6.935123 6.238981 2.716480 1.103408 6.050341 7.626867 7.489205 5.558934 6.558741 8.634548 9.521566 8.073856 7.674936 9.717207 9.034191 5.794109 4.557970 4.164337 7.274028 4.533223 8.026382 6.932731 1.794765 1.816787 0.000000 C15H21N3O2 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 0 254.17939999999987 AuxInfo=1/0/N:12,20,11,9,10,18,17,7,8,16,15,6,14,13,19,5,4,3,2,1/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:41OO1NN2N2CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s6;s7;s8;s9s10;s3;s5;s13;s13;s14;s15;s16s17;s1s2s14;s1;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5400041 0.1880144 0.1532869 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= 13203 NPrTT= 66913 LenC2= 11543 LenP2D= 36332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.21D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -897.271759883148 -897.168975543425 0.102784339724 -897.513649211877 -0.344673668452 -897.541912783410 -0.028263571533 -897.659512568986 -0.117599785576 -897.670401116430 -0.010888547444 -897.674749628669 -0.004348512240 -897.675539097094 -0.000789468425 -897.675655429263 -0.000116332169 -897.675660179273 -0.000004750011 -897.675749751666 -0.000089572392 -897.675749574220 0.000000177446 -897.675750179567 -0.000000605347 -897.675750297129 -0.000000117563 -897.675750306725 -0.000000009596 -897.675750310616 -0.000000003891 -897.675750310746 -0.000000000131 -897.675750310798 -0.000000000051 -897.675750310786 0.000000000012 -897.675750311 19 8.932665260803e+02 -5.199126259761e+03 1.854831073389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469305. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 6.52D+02 1.74D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.43D+02 2.64D+00. 123 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 6.12D-01 5.94D-02. 123 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 3.26D-04 1.28D-03. 73 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 3.79D-08 1.30D-05. 6 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.00D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 9.17D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 574 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.554 -27.808 218.135 -8.951 3.579 124.677 495.890 -87.087 418.311 -26.222 20.248 216.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3536.900S Sun Mar 4 06:56:11 2018 -18.79291 -18.74364 -14.06632 -14.05629 -14.00728 -10.01633 -9.94116 -9.93779 -9.93324 -9.93023 -9.91701 -9.90647 -9.90478 -9.90096 -9.90005 -9.89733 -9.89439 -9.89347 -9.89244 -9.89185 -0.99201 -0.97423 -0.91290 -0.84830 -0.77517 -0.75343 -0.70087 -0.69493 -0.67794 -0.67139 -0.64741 -0.63686 -0.58804 -0.56685 -0.55009 -0.54219 -0.51723 -0.50099 -0.49149 -0.47247 -0.45268 -0.43899 -0.42312 -0.41420 -0.40874 -0.40618 -0.40261 -0.39142 -0.39093 -0.38742 -0.37603 -0.36855 -0.36404 -0.35694 -0.35168 -0.34515 -0.33586 -0.33360 -0.32476 -0.32178 -0.30967 -0.30491 -0.30027 -0.29878 -0.29208 -0.28090 -0.27291 -0.26629 -0.24278 -0.23556 -0.22567 -0.21177 -0.19330 -0.17286 -0.07538 -0.05560 -0.01683 0.00735 0.05390 0.07897 0.08338 0.09238 0.09938 0.10042 0.10564 0.10804 0.11414 0.11561 0.12389 0.12953 0.13263 0.14077 0.14421 0.14794 0.16163 0.16573 0.16750 0.16954 0.17387 0.18116 0.18250 0.18599 0.18810 0.19614 0.19704 0.20488 0.20847 0.21349 0.21911 0.22086 0.22738 0.22918 0.23459 0.23922 0.24866 0.25307 0.25673 0.26055 0.27578 0.28136 0.28561 0.28723 0.29322 0.29740 0.30636 0.32014 0.32410 0.32883 0.33506 0.34010 0.34387 0.35201 0.35837 0.36373 0.36960 0.37227 0.37668 0.38093 0.38742 0.40058 0.40213 0.40733 0.42030 0.42476 0.43316 0.44193 0.45196 0.45702 0.46044 0.46313 0.47253 0.47767 0.48247 0.49004 0.50542 0.51871 0.52657 0.53412 0.54198 0.57713 0.60086 0.60804 0.62477 0.63143 0.64993 0.65478 0.68260 0.69034 0.69606 0.70709 0.71036 0.72726 0.74367 0.76845 0.78097 0.80455 0.83520 0.84099 0.84824 0.87526 0.88882 0.89840 0.90992 0.92396 0.94213 0.94573 0.95887 0.97577 0.98431 0.99182 1.00964 1.01272 1.03876 1.05704 1.06538 1.07080 1.07628 1.09056 1.10508 1.11400 1.11446 1.12477 1.13676 1.15271 1.16658 1.17775 1.19637 1.20632 1.21955 1.23626 1.24774 1.25748 1.29277 1.30882 1.37880 1.41480 1.44563 1.48451 1.52406 1.55763 1.68718 1.75509 22.28494 22.45702 22.50630 22.51391 22.54829 22.58259 22.59056 22.60182 22.60431 22.66334 22.67003 22.68133 22.68608 22.69251 22.78152 31.39332 31.52504 31.57402 41.51702 41.57574 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 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 -0.285596 -0.252031 -0.104956 -0.025697 -0.173222 0.025769 -0.428723 -0.445361 -0.389364 -0.399382 -0.391301 -0.629611 0.114221 0.176747 -0.368165 -0.327163 -0.210250 -0.248773 0.169882 -0.501971 0.261595 0.185186 0.233363 0.225548 0.192216 0.203463 0.201667 0.202401 0.203248 0.203018 0.188740 0.225219 0.243084 0.257731 0.244729 0.261896 0.227991 0.229368 0.238318 0.229372 0.236793 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 O O N N N C C C C C C C C C C C C C C C -0.285596 -0.252031 -0.104956 -0.025697 -0.173222 0.287364 -0.010174 -0.027596 0.015767 0.006266 0.000457 0.096424 0.114221 0.176747 -0.123437 -0.065267 0.017741 -0.019406 0.169882 0.202512 0.00000 -8.14905505e-01 4.81320497e-01 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