Gaussian 09 GINC-KIMIK2030 CBGUSER 000298984 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 206.1778999999999 0 1 AuxInfo=1/0/N:14,8,5,17,16,12,3,15,13,11,9,6,10,2,7,4,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3/rA:38NCCC3CCC3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s4;s5;s4;s7;s7;s9;s10s12;s8;s10;s11;s15s16;s2;s3;s3;s5;s5;s6;s6;s8;s8;s9;s11;s12;s13;s1;s1;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21855.inp" -scrdir="/scratch/" chk=000298984.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 000298984 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 6 31 32 3 4 6 18 5 19 20 7 9 8 21 22 23 24 10 11 14 25 26 12 27 13 15 16 28 13 29 30 33 34 35 17 36 17 37 38 1.4834 1.0154 1.0157 1.542 1.5156 1.5525 1.1234 1.5341 1.1068 1.1074 1.4407 1.3785 1.5349 1.1064 1.109 1.1142 1.1122 1.4203 1.4322 1.527 1.1078 1.1074 1.4226 1.0892 1.4305 1.4327 1.3714 1.0933 1.3712 1.0892 1.0882 1.0964 1.0957 1.0958 1.3715 1.089 1.4253 1.0884 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 31 3 3 3 4 4 6 2 2 2 5 5 19 2 2 7 3 3 3 8 8 21 1 1 1 2 2 23 4 4 10 5 5 5 14 14 25 4 4 12 7 7 13 7 7 16 9 9 13 10 10 12 8 8 8 33 33 34 10 10 17 11 11 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 31 32 32 4 6 18 6 18 18 5 19 20 19 20 20 7 9 9 8 21 22 21 22 22 2 23 24 23 24 24 10 11 11 14 25 26 25 26 26 12 27 27 13 15 15 16 28 28 13 29 29 12 30 30 33 34 35 34 35 35 17 36 36 17 37 37 16 38 38 110.9432 110.9348 106.9873 111.046 111.3681 107.7684 109.6922 109.1829 107.6821 111.8271 109.6279 110.0438 109.7188 109.8068 105.6293 120.3969 120.1564 119.4467 111.4705 110.2289 109.7556 109.8689 109.8355 105.5113 114.8734 107.9218 107.9955 109.4439 110.378 105.8127 119.1096 122.6182 118.2722 111.6114 109.8429 110.0082 109.6421 109.7062 105.8678 121.1604 120.6912 118.1483 119.7341 119.5207 120.7451 121.2032 118.1454 120.6514 120.4456 118.6129 120.9416 120.1032 118.8234 121.0734 111.5612 111.2109 111.6784 107.3969 107.308 107.4535 120.6205 118.5043 120.8752 120.2577 120.9619 118.7804 120.1256 121.0442 118.8301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 32 32 32 4 4 4 6 6 6 18 18 18 3 3 6 6 18 18 3 3 3 4 4 4 18 18 18 2 2 2 19 19 19 20 20 20 2 2 9 9 2 2 7 7 3 3 3 21 21 21 22 22 22 4 4 11 11 4 4 10 10 5 5 5 25 25 25 26 26 26 4 4 27 27 7 7 15 15 7 7 13 13 7 7 28 28 9 9 29 29 10 10 36 36 11 11 37 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 17 17 17 17 2 23 24 2 23 24 5 19 20 5 19 20 5 19 20 7 9 7 9 7 9 1 23 24 1 23 24 1 23 24 8 21 22 8 21 22 8 21 22 10 11 10 11 12 27 12 27 14 25 26 14 25 26 14 25 26 13 15 13 15 16 28 16 28 33 34 35 33 34 35 33 34 35 13 29 13 29 12 30 12 30 17 36 17 36 17 37 17 37 10 30 10 30 16 38 16 38 15 38 15 38 60.001 -62.3816 -176.3464 -58.7726 178.8447 64.8799 66.2647 -171.8163 -56.0573 -171.1706 -49.2516 66.5074 -53.2742 68.6448 -175.5962 -115.0136 65.0001 121.4569 -58.5294 3.6766 -176.3096 72.532 -165.91 -49.8444 -164.1278 -42.5698 73.4957 -45.4164 76.1416 -167.7929 179.7017 57.415 -58.3816 57.8349 -64.4518 179.7515 -57.8408 179.8724 64.0758 -179.7928 0.3032 0.1936 -179.7104 179.7552 -0.3729 -0.2312 179.6407 -179.9511 58.2228 -57.9291 -57.4573 -179.2834 64.5648 58.1784 -63.6476 -179.7995 -0.031 -179.9879 179.8773 -0.0797 179.9512 -0.0349 0.0464 -179.9397 -59.7129 -179.5938 60.3741 62.2291 -57.6518 -177.6839 178.0913 58.2104 -61.8217 0.1028 -179.8976 -179.7722 0.2274 -0.0976 179.9243 179.8588 -0.1193 0.0595 -179.9309 -179.897 0.1126 0.0092 179.9888 179.995 -0.0254 0.0649 -179.9575 -179.9347 0.0429 -0.0033 -179.9881 179.9869 0.0021 -0.0314 179.9538 179.9885 -0.0263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52423 LenC2= 9625 LenP2D= 31403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.87D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00213 0.00264 0.00285 0.00316 0.00409 0.00491 0.00892 0.01403 0.01681 0.01704 0.01799 0.01889 0.01938 0.01985 0.02010 0.02077 0.02092 0.02111 0.02124 0.02176 0.02237 0.02285 0.03085 0.03433 0.03486 0.03604 0.04045 0.04575 0.04779 0.04797 0.04993 0.05399 0.05472 0.05541 0.05715 0.07900 0.08383 0.08410 0.08706 0.11304 0.12226 0.12285 0.12362 0.12956 0.15645 0.15736 0.15951 0.15995 0.15998 0.16000 0.16001 0.16011 0.16013 0.16071 0.16091 0.16142 0.17671 0.21620 0.21784 0.21920 0.22001 0.22107 0.22447 0.23005 0.23349 0.24181 0.24818 0.26649 0.27170 0.28828 0.28883 0.29176 0.29594 0.31261 0.31563 0.32082 0.32272 0.32431 0.32767 0.32820 0.32877 0.32986 0.33130 0.33193 0.34087 0.34131 0.34167 0.34517 0.34824 0.34907 0.34937 0.34982 0.34996 0.35040 0.35352 0.38550 0.38864 0.39768 0.41188 0.42577 0.44687 0.45101 0.47135 0.48503 0.49019 0.49376 0.50039 RFO step: Lambda=-2.34871314D-09. 1 2 0.00075523 0.00000018 0.00000010 0.00000001 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 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 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 2.77311 1.93373 1.93204 2.92831 2.89131 2.98985 2.09670 2.92041 2.09866 2.09761 2.74442 2.65243 2.92114 2.09822 2.09350 2.09010 2.09266 2.74651 2.71702 2.91770 2.09684 2.09701 2.69817 2.06971 2.70794 2.71169 2.64029 2.06800 2.63409 2.07066 2.07210 2.09067 2.08934 2.09085 2.63638 2.07277 2.70161 2.07072 2.07026 2.01450 2.02069 1.96900 2.00619 1.93583 1.85569 1.89564 1.90265 1.86205 1.99662 1.88064 1.92611 1.89319 1.91382 1.84687 2.10921 2.10700 2.06450 1.97142 1.90515 1.91451 1.90716 1.90855 1.85330 2.03685 1.88934 1.89273 1.89463 1.88472 1.85783 2.08492 2.14686 2.05140 1.97062 1.90448 1.90793 1.91135 1.91206 1.85373 2.13224 2.08682 2.06410 2.08925 2.08778 2.10614 2.12261 2.08823 2.07235 2.09911 2.08390 2.10017 2.09622 2.07815 2.10881 1.93622 1.94743 1.93692 1.88204 1.87687 1.88156 2.11430 2.06774 2.10114 2.10240 2.09315 2.08763 2.08783 2.10291 2.09244 1.15705 -0.98529 -2.99421 -1.19802 2.94282 0.93390 1.10228 -3.07432 -1.06559 -3.02222 -0.91564 1.09310 -1.00444 1.10214 3.11087 -2.61913 0.59929 1.48419 -1.58058 -0.53835 2.68007 1.06937 -3.07422 -1.06673 -2.99308 -0.85348 1.15401 -0.94446 1.19514 -3.08056 3.11443 0.98907 -1.03486 1.01481 -1.11055 -3.13447 -0.99435 -3.11972 1.13955 -3.08389 0.05331 -0.01729 3.11990 3.07862 -0.06998 0.01192 -3.13668 -3.13780 1.01568 -1.00471 -1.01357 3.13991 1.11952 1.00815 -1.12155 3.14124 0.01107 -3.13527 -3.12636 0.01049 3.13704 -0.00363 -0.00887 3.13365 -1.03818 -3.13712 1.04725 1.08766 -1.01129 -3.11010 3.11424 1.01529 -1.08352 0.00020 3.13943 -3.13447 0.00475 0.00110 3.13954 -3.13570 0.00274 -0.00569 3.13788 3.13111 -0.00851 0.00221 -3.13966 -3.14030 0.00102 -0.00686 3.13794 3.13712 -0.00127 -0.00120 -3.14078 3.13838 -0.00121 0.00302 -3.14056 -3.13830 0.00130 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00004 -0.00003 0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00007 0.00007 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00003 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0.00002 -0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00005 0.00003 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00004 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00007 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00013 -0.00009 -0.00004 0.00006 -0.00011 0.00003 0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00008 0.00010 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00003 -0.00009 0.00011 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00004 -0.00005 0.00002 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00004 -0.00039 -0.00054 -0.00050 -0.00030 -0.00045 -0.00042 -0.00031 -0.00026 -0.00030 -0.00019 -0.00015 -0.00019 -0.00023 -0.00018 -0.00022 -0.00016 0.00004 -0.00019 0.00001 -0.00020 0.00000 0.00012 0.00023 0.00027 0.00027 0.00039 0.00043 0.00020 0.00031 0.00035 -0.00031 -0.00035 -0.00034 -0.00032 -0.00036 -0.00036 -0.00030 -0.00034 -0.00034 0.00020 0.00022 0.00001 0.00003 -0.00020 -0.00013 0.00000 0.00007 -0.00014 -0.00015 -0.00014 -0.00011 -0.00011 -0.00010 -0.00011 -0.00012 -0.00011 -0.00003 -0.00003 -0.00005 -0.00004 0.00001 0.00009 0.00003 0.00010 0.00019 0.00020 0.00020 0.00020 0.00022 0.00021 0.00019 0.00020 0.00020 0.00000 0.00003 -0.00007 -0.00004 0.00004 0.00000 0.00003 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00007 -0.00006 -0.00002 0.00002 -0.00005 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00008 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00003 -0.00002 0.00001 0.00000 0.00004 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00014 -0.00007 -0.00001 0.00008 -0.00015 0.00000 0.00006 -0.00003 0.00000 0.00000 -0.00001 -0.00003 -0.00015 0.00017 -0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00006 -0.00012 0.00008 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00004 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00005 -0.00006 0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00005 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00004 -0.00082 -0.00096 -0.00093 -0.00079 -0.00093 -0.00089 -0.00017 -0.00015 -0.00021 -0.00002 0.00000 -0.00005 -0.00006 -0.00004 -0.00010 -0.00065 -0.00044 -0.00072 -0.00051 -0.00068 -0.00047 0.00004 0.00016 0.00021 0.00023 0.00035 0.00040 0.00009 0.00021 0.00026 -0.00014 -0.00017 -0.00016 -0.00015 -0.00017 -0.00016 -0.00010 -0.00012 -0.00011 0.00015 0.00011 -0.00005 -0.00009 -0.00017 -0.00008 0.00005 0.00014 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00005 -0.00004 0.00001 0.00043 0.00046 0.00046 0.00045 0.00048 0.00048 0.00041 0.00044 0.00044 0.00001 0.00004 -0.00008 -0.00005 0.00006 -0.00001 0.00007 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00006 0.00001 -0.00010 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 2.77313 1.93375 1.93205 2.92828 2.89139 2.98983 2.09670 2.92041 2.09867 2.09761 2.74446 2.65239 2.92112 2.09822 2.09350 2.09010 2.09265 2.74646 2.71705 2.91768 2.09686 2.09701 2.69821 2.06969 2.70797 2.71171 2.64027 2.06801 2.63406 2.07066 2.07210 2.09068 2.08935 2.09086 2.63636 2.07277 2.70164 2.07072 2.07027 2.01450 2.02067 1.96899 2.00633 1.93576 1.85569 1.89572 1.90250 1.86205 1.99669 1.88061 1.92611 1.89319 1.91381 1.84683 2.10906 2.10717 2.06446 1.97142 1.90514 1.91452 1.90718 1.90854 1.85330 2.03681 1.88940 1.89261 1.89471 1.88473 1.85783 2.08494 2.14683 2.05141 1.97065 1.90449 1.90793 1.91133 1.91206 1.85371 2.13226 2.08687 2.06404 2.08926 2.08780 2.10611 2.12259 2.08821 2.07239 2.09912 2.08386 2.10020 2.09620 2.07814 2.10884 1.93622 1.94741 1.93697 1.88203 1.87687 1.88155 2.11428 2.06773 2.10117 2.10240 2.09319 2.08759 2.08784 2.10294 2.09241 1.15623 -0.98625 -2.99514 -1.19882 2.94190 0.93301 1.10211 -3.07447 -1.06579 -3.02224 -0.91563 1.09304 -1.00451 1.10210 3.11077 -2.61978 0.59885 1.48347 -1.58109 -0.53903 2.67960 1.06941 -3.07406 -1.06652 -2.99285 -0.85313 1.15440 -0.94437 1.19535 -3.08030 3.11428 0.98890 -1.03501 1.01467 -1.11072 -3.13463 -0.99446 -3.11984 1.13943 -3.08374 0.05342 -0.01734 3.11982 3.07845 -0.07005 0.01196 -3.13654 -3.13783 1.01565 -1.00472 -1.01359 3.13989 1.11952 1.00812 -1.12158 3.14124 0.01107 -3.13528 -3.12633 0.01051 3.13704 -0.00358 -0.00891 3.13366 -1.03775 -3.13666 1.04771 1.08810 -1.01081 -3.10962 3.11464 1.01573 -1.08308 0.00021 3.13947 -3.13456 0.00470 0.00116 3.13953 -3.13563 0.00274 -0.00570 3.13789 3.13109 -0.00850 0.00224 -3.13964 -3.14032 0.00099 -0.00693 3.13795 3.13702 -0.00129 -0.00120 -3.14078 3.13836 -0.00123 0.00301 -3.14058 -3.13830 0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.003201 0.000755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.196307e-09 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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 6 31 32 3 4 6 18 5 19 20 7 9 8 21 22 23 24 10 11 14 25 26 12 27 13 15 16 28 13 29 30 33 34 35 17 36 17 37 38 1.4675 1.0233 1.0224 1.5496 1.53 1.5822 1.1095 1.5454 1.1106 1.11 1.4523 1.4036 1.5458 1.1103 1.1078 1.106 1.1074 1.4534 1.4378 1.544 1.1096 1.1097 1.4278 1.0952 1.433 1.435 1.3972 1.0943 1.3939 1.0957 1.0965 1.1063 1.1056 1.1064 1.3951 1.0969 1.4296 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 31 3 3 3 4 4 6 2 2 2 5 5 19 2 2 7 3 3 3 8 8 21 1 1 1 2 2 23 4 4 10 5 5 5 14 14 25 4 4 12 7 7 13 7 7 16 9 9 13 10 10 12 8 8 8 33 33 34 10 10 17 11 11 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 31 32 32 4 6 18 6 18 18 5 19 20 19 20 20 7 9 9 8 21 22 21 22 22 2 23 24 23 24 24 10 11 11 14 25 26 25 26 26 12 27 27 13 15 15 16 28 28 13 29 29 12 30 30 33 34 35 34 35 35 17 36 36 17 37 37 16 38 38 115.4222 115.7769 112.8153 114.9463 110.9151 106.3235 108.6124 109.0136 106.6876 114.3981 107.7528 110.3577 108.4717 109.6537 105.8178 120.8491 120.7223 118.2869 112.9538 109.1569 109.6934 109.272 109.3521 106.1865 116.7026 108.251 108.4455 108.5542 107.9862 106.4458 119.4573 123.0057 117.5365 112.908 109.1184 109.3163 109.5123 109.5532 106.2109 122.1685 119.5659 118.2644 119.7052 119.6212 120.6729 121.6164 119.6468 118.7367 120.2704 119.3987 120.3308 120.1047 119.069 120.8261 110.937 111.5795 110.9772 107.8332 107.5369 107.8055 121.1405 118.4728 120.3867 120.4589 119.9286 119.6125 119.6239 120.4877 119.8883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 32 32 32 4 4 4 6 6 6 18 18 18 3 3 6 6 18 18 3 3 3 4 4 4 18 18 18 2 2 2 19 19 19 20 20 20 2 2 9 9 2 2 7 7 3 3 3 21 21 21 22 22 22 4 4 11 11 4 4 10 10 5 5 5 25 25 25 26 26 26 4 4 27 27 7 7 15 15 7 7 13 13 7 7 28 28 9 9 29 29 10 10 36 36 11 11 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 17 17 17 2 23 24 2 23 24 5 19 20 5 19 20 5 19 20 7 9 7 9 7 9 1 23 24 1 23 24 1 23 24 8 21 22 8 21 22 8 21 22 10 11 10 11 12 27 12 27 14 25 26 14 25 26 14 25 26 13 15 13 15 16 28 16 28 33 34 35 33 34 35 33 34 35 13 29 13 29 12 30 12 30 17 36 17 36 17 37 17 37 10 30 10 30 16 38 16 38 15 38 15 66.294 -56.453 -171.5556 -68.6417 168.6112 53.5086 63.1561 -176.1456 -61.0537 -173.1604 -52.4621 62.6299 -57.5503 63.1479 178.2399 -150.0651 34.3366 85.0379 -90.5604 -30.8453 153.5564 61.2703 -176.1399 -61.1193 -171.4907 -48.9009 66.1197 -54.1134 68.4763 -176.5031 178.4436 56.6693 -59.293 58.1445 -63.6298 -179.592 -56.9722 -178.7466 65.2912 -176.6939 3.0542 -0.9908 178.7573 176.3917 -4.0095 0.6829 -179.7183 -179.7829 58.1941 -57.5656 -58.0734 179.9036 64.1439 57.7627 -64.2603 179.98 0.6344 -179.6375 -179.1274 0.6008 179.7391 -0.2079 -0.5083 179.5447 -59.4831 -179.7438 60.0031 62.3182 -57.9426 -178.1956 178.4326 58.1719 -62.0812 0.0117 179.8762 -179.5921 0.2724 0.0631 179.8824 -179.6622 0.1572 -0.3263 179.7872 179.3992 -0.4874 0.1264 -179.8891 -179.9262 0.0584 -0.3933 179.7906 179.7435 -0.0726 -0.0685 -179.9536 179.8159 -0.0693 0.1732 -179.941 -179.8114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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4.789844 4.545922 1.772882 0.000000 5.699553 4.263712 2.803802 4.769278 2.178133 5.287035 6.070631 1.109602 4.479056 6.906722 6.853332 5.552213 6.664896 2.181637 8.234723 8.161871 8.787668 4.750074 3.122198 2.571531 3.094204 2.534073 6.257674 5.186308 0.000000 5.229545 4.247788 2.802008 5.190119 2.180764 5.213283 6.373626 1.109689 5.365114 7.463106 6.803827 6.610535 7.546146 2.182230 8.683346 8.102535 8.968176 4.381949 2.559221 3.114584 2.536377 3.094618 6.209799 5.403965 1.774859 0.000000 4.699059 2.750811 2.662456 2.164887 3.200773 3.472234 3.450828 4.076230 1.095244 3.927228 4.695307 2.172384 3.423460 5.140341 5.362189 5.915498 6.200873 3.744404 3.668919 2.086507 4.082578 2.749929 4.006452 3.047325 3.711031 4.785332 0.000000 3.818683 2.662975 4.048935 2.783019 4.543147 3.132530 2.195770 6.046817 4.171617 3.470546 1.094341 4.954340 4.683235 6.885696 3.921563 2.149404 3.437509 1.977796 4.413681 4.849400 4.147044 4.599878 2.704610 4.087226 6.600304 6.295520 4.900982 0.000000 6.792043 4.735056 5.027338 3.457134 5.227294 5.385606 3.948424 6.102802 2.185244 3.447278 5.384720 1.095744 2.164767 6.779766 4.653577 6.192772 5.891163 5.558668 6.088615 4.566698 5.962230 4.387550 5.500439 4.953508 5.709452 6.994848 2.484363 6.033325 0.000000 7.597257 5.502564 6.325985 3.974284 6.453167 6.140842 3.485135 7.649088 3.447880 2.186918 4.657185 2.170649 1.096506 8.172917 2.711825 4.902440 4.102864 5.985347 7.372051 6.235649 6.831267 5.569775 5.830437 6.035779 7.553319 8.528774 4.333323 5.627835 2.509133 0.000000 1.023287 2.941759 3.596087 4.248994 4.800299 2.118923 4.774838 5.800141 5.314904 6.165343 4.390751 6.574486 6.933674 7.095312 6.997214 5.496073 6.727515 2.727616 3.095544 4.204134 4.670856 5.482107 2.441546 2.995495 6.198796 5.496431 5.398951 3.487850 7.427930 7.992060 0.000000 1.022393 2.962741 2.964015 4.348538 4.357852 2.122176 5.311366 5.033870 5.037468 6.632272 5.361454 6.396251 7.079135 6.492175 7.709307 6.634056 7.719231 3.245642 2.273030 3.223711 4.568590 5.127855 2.991252 2.433004 5.198422 4.649487 4.775853 4.619794 7.059930 8.147263 1.704042 0.000000 7.343882 5.342700 4.279214 5.461842 2.838612 6.765498 6.366843 2.197414 5.268708 6.974705 7.060981 5.988347 6.790391 1.106333 8.084236 8.135148 8.606384 5.480640 4.796533 4.475482 3.162210 2.612583 7.531970 6.913415 2.548184 3.108172 4.902642 6.963059 6.183048 7.527426 7.606040 7.060477 0.000000 7.617684 6.113254 4.775976 6.597965 3.539315 7.350012 7.649220 2.204990 6.477905 8.439890 8.230889 7.389241 8.305361 1.105631 9.600321 9.393851 10.032464 6.227802 4.919666 4.930783 3.821410 3.817893 8.261162 7.475730 2.529346 2.531465 5.921925 7.935483 7.561400 9.112121 7.871665 7.119703 1.787622 0.000000 6.985731 5.333022 4.280376 5.838286 2.843332 6.710459 6.661714 2.197999 6.046909 7.532749 7.016640 6.988898 7.665101 1.106432 8.547160 8.079381 8.795723 5.166463 4.450505 4.811655 2.619045 3.164964 7.495107 7.081487 3.108117 2.547947 5.765490 6.677074 7.395124 8.514256 7.044716 6.666275 1.784893 1.787387 0.000000 7.936874 6.054895 7.233690 4.689181 7.358535 6.618766 3.482045 8.768073 4.890584 2.182422 3.924334 4.090668 2.702268 9.238159 1.096862 3.442250 2.167381 6.142181 8.148857 7.475207 7.383194 6.613831 6.001473 6.863890 8.948269 9.533660 5.962608 5.018420 4.796608 2.457945 8.046149 8.692785 8.693009 10.287017 9.301565 0.000000 6.062442 5.050134 6.450167 4.700942 6.742619 5.389308 3.464617 8.261112 5.904974 3.939658 2.163455 6.193740 5.372575 8.871272 3.430494 1.095776 2.189232 4.418419 6.874556 7.202808 6.241120 6.587882 4.651716 6.244598 8.849008 8.596387 6.847604 2.470051 7.271784 5.979721 5.618747 6.957144 8.794032 9.960911 8.542454 4.344068 0.000000 7.823566 6.364407 7.736488 5.423086 7.904801 6.802543 3.971103 9.420120 6.193815 3.459910 3.441417 5.888141 4.657387 9.898813 2.167350 2.192022 1.095536 6.050096 8.427345 8.269803 7.604758 7.412433 6.014600 7.380787 9.845750 9.993925 7.276669 4.332503 6.814322 4.802614 7.620138 8.706880 9.548986 11.000673 9.706673 2.505766 2.517006 0.000000 0.6030183 0.2725123 0.2370073 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= 207 207 207 207 208 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52423 LenC2= 9513 LenP2D= 30873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.97D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -675.767210412904 -675.888180468574 -0.120970055671 -676.108337100973 -0.220156632399 -676.110224989680 -0.001887888706 -676.113336283402 -0.003111293723 -676.113461615190 -0.000125331788 -676.113475998753 -0.000014383563 -676.113478552013 -0.000002553261 -676.113526191048 -0.000047639035 -676.113526253001 -0.000000061953 -676.113526348714 -0.000000095713 -676.113526495879 -0.000000147165 -676.113526499238 -0.000000003359 -676.113526499408 -0.000000000170 -676.113526499429 -0.000000000021 -676.113526499421 0.000000000008 -676.113526499 16 6.730845681545e+02 -3.907482286276e+03 1.389094422147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.93384503e-02 6.50646663e-01 1.06449973e-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 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 1 1 1 1 1 -0.003792478 -0.000383835 -0.008552830 -0.000602695 -0.002447910 0.002678769 -0.001527239 -0.000068148 0.002367364 0.003220432 0.006146496 0.018501406 0.002715642 -0.000438176 -0.004180611 -0.003155583 -0.012659663 0.002569557 0.009823189 -0.003621879 0.006741141 0.000128392 0.000716720 -0.000106665 -0.001781721 -0.003316490 -0.014579802 -0.015203768 0.003691825 -0.010273301 0.015438182 -0.007818068 -0.004018766 0.012211744 -0.008314344 -0.009539474 -0.012633200 0.007636489 0.006923429 0.003570236 0.004539729 -0.001738332 0.001090433 -0.004688167 -0.015278955 -0.012002328 0.007590055 0.008251005 -0.003332221 0.005815018 0.015509744 0.005666460 -0.005862564 -0.010220528 0.002235275 0.000275378 0.002744475 -0.001339138 0.000054508 -0.001340263 0.001075613 -0.000245290 0.002671391 0.001219658 -0.000243078 -0.000812526 0.004406840 0.002204538 0.000492362 -0.000524297 0.001998892 0.002883825 -0.000922235 -0.000766219 -0.000871081 0.000528227 -0.000953070 0.001299289 0.004101145 -0.001913644 -0.000925215 -0.003054506 0.002345926 0.003064692 -0.000963468 -0.000859462 -0.004473806 -0.004412974 0.001159723 -0.003147969 -0.007480693 -0.001654412 0.012381312 0.013749390 0.001687575 -0.003461257 -0.005327509 0.001322005 -0.003352597 0.005290307 0.004247674 -0.001972062 -0.000890119 0.000628180 0.006817835 -0.004119604 0.000996861 -0.002980250 0.000876258 0.000985091 0.004860770 -0.004281648 0.002211736 0.001067924 0.018501406 0.006027947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -676.121586274851 -676.121747724377 -0.000161449526 -676.121747840349 -0.000000115972 -676.122010621203 -0.000262780854 -676.122009674238 0.000000946966 -676.122011129687 -0.000001455449 -676.122011157079 -0.000000027392 -676.122011172135 -0.000000015056 -676.122011172605 -0.000000000470 -676.122011172779 -0.000000000174 -676.122011172737 0.000000000042 -676.122011173 11 6.724238874920e+02 -3.865088174992e+03 1.368391904323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.06930 -0.37551 0.52278 0.94991 -1.05778 0.30108 -0.95247 0.24679 0.59383 0.13185 0.18283 0.84797 0.62477 1.03030 -1.21966 -0.19477 1.22284 1.68042 0.63727 0.26212 -0.19069 0.08424 1.19171 -0.29170 -1.32618 -0.71403 -0.11851 -0.11529 -0.06819 -0.59557 -0.47101 0.11766 -0.10088 0.53065 1.01277 0.46901 0.56109 -0.23302 0.51596 0.08220 -0.33516 -0.05075 -0.41217 0.33517 0.01909 0.52348 -0.12582 -1.80095 -1.79972 -0.65724 0.14578 0.96708 -1.25033 -1.06791 0.46024 -1.22857 0.13088 0.96672 1.16639 -1.03489 0.47321 1.33514 -1.82593 -1.17415 -0.13640 -0.06148 -0.08891 0.01217 -0.00670 -0.07293 -0.04371 -0.00636 0.01035 0.00520 -0.00300 0.02254 -0.03375 -0.02969 0.08445 0.04883 0.00034 0.00625 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.15925 0.83126 0.83113 0.72988 0.94029 1.22094 0.92932 0.16814 0.58640 0.15151 1.17433 0.81395 0.71839 0.63361 0.85696 0.86857 0.89562 0.03464 0.04258 0.14835 1.17430 0.81414 0.72000 0.65717 0.87413 0.87166 0.90844 0.13506 0.10041 0.18281 1.17440 0.81380 0.75119 0.44497 0.89566 0.76154 0.91834 -0.20797 0.19065 -0.12894 1.17430 0.81422 0.72376 0.61945 0.88161 0.86056 0.91282 0.10330 0.07392 0.18162 1.17438 0.81418 0.73006 0.63918 0.87960 0.85267 0.87843 0.19162 0.10318 0.19752 1.17435 0.81373 0.74917 0.50861 0.90914 0.78031 0.91382 -0.13315 0.21053 -0.08272 1.17431 0.81428 0.72420 0.60888 0.87553 0.86377 0.90974 0.13251 0.06276 0.18532 1.17436 0.81400 0.74873 0.56412 0.92827 0.77060 0.92274 0.18968 0.26339 0.06179 1.17436 0.81380 0.75501 0.44984 0.91137 0.77155 0.92164 -0.23005 0.19310 -0.16231 1.17436 0.81397 0.75156 0.54740 0.93141 0.76669 0.91849 0.12571 0.24968 0.10302 1.17440 0.81411 0.75206 0.53553 0.91348 0.75917 0.93763 -0.01885 0.24158 0.15462 1.17437 0.81400 0.75097 0.57074 0.93189 0.77035 0.91453 0.19255 0.25007 0.09694 1.17426 0.81436 0.72478 0.68576 0.91678 0.86609 0.91652 0.22846 0.13849 0.23344 1.17438 0.81399 0.75266 0.55672 0.91529 0.76283 0.93348 0.12103 0.24919 0.15197 1.17440 0.81410 0.75272 0.53775 0.91000 0.76043 0.93579 -0.00810 0.23998 0.15362 1.17441 0.81414 0.75367 0.53424 0.92495 0.76114 0.92112 0.12748 0.24220 -0.00614 0.51719 0.29528 0.51330 0.30705 0.51501 0.29715 0.51308 0.30153 0.51363 0.26992 0.51611 0.24516 0.51464 0.26729 0.51418 0.29207 0.51425 0.29580 0.51844 0.24450 0.51901 0.25511 0.51672 0.25966 0.51601 0.24635 0.50289 0.23243 0.50318 0.22439 0.51072 0.27646 0.51144 0.27396 0.51095 0.27892 0.51616 0.24734 0.51647 0.25887 0.51619 0.25601 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 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 H H H H H -0.548132 -0.186998 -0.438131 0.386358 -0.345568 -0.460814 0.156199 -0.351295 -0.437668 0.401704 -0.382278 -0.263717 -0.466419 -0.698937 -0.431565 -0.270694 -0.247217 0.187538 0.179650 0.187841 0.185384 0.216443 0.238730 0.218069 0.193744 0.189954 0.237064 0.225883 0.223620 0.237634 0.264681 0.272432 0.212821 0.214594 0.210131 0.236496 0.224663 0.227800 0.00000 3.11834035e-01 3.59207584e-01 1.51910546e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7926 0.9130 0.3861 1.2692 -93.0855 -116.6551 -93.0148 -1.5206 1.0408 1.0886 7.8330 -15.7367 7.9037 -1.5206 1.0408 1.0886 -55.3008 22.8460 0.0435 -12.5331 -0.3938 3.2985 -17.2309 -5.4196 -16.0962 4.2465 -4107.7751 -1615.0993 -1125.9934 -367.1246 133.5094 -213.6064 283.3241 123.8578 184.3579 -1021.1630 -865.0064 -481.5458 60.6387 21.6265 -104.8759 0 -676.1220112 8.56E-9 3.264E-6 5.8236413,-11.6998285,5.8761872,-1.1305215,0.7738451,0.8093181 C01 [X(C16H21N1)] 0.311834 0.3592076 0.1519105 @ 0.000005152 0.000010168 0.000004413 -0.000005203 -0.000010324 -0.000000134 0.000007869 0.000000601 -0.000002136 -0.000001926 0.000008846 0.000003657 -0.000000792 0.000000398 -0.000001359 0.000002730 0.000002539 0.000004978 0.000005013 -0.000000789 0.000003406 -0.000000327 0.000000090 -0.000004584 -0.000007116 -0.000000915 -0.000003748 -0.000004466 -0.000001107 -0.000000189 0.000004073 -0.000002470 -0.000002884 0.000000845 -0.000002208 0.000002106 -0.000001678 0.000000533 0.000005494 0.000000732 0.000000500 -0.000003986 0.000002049 -0.000000869 0.000002380 -0.000002667 0.000003147 0.000002511 0.000003754 0.000000578 0.000006943 -0.000000731 -0.000000095 0.000001789 -0.000001635 0.000000391 -0.000003478 0.000001170 -0.000000516 -0.000000047 0.000000190 0.000000235 -0.000003298 0.000000701 -0.000000529 -0.000001397 -0.000001327 -0.000000212 -0.000000801 0.000001630 0.000001739 0.000000396 -0.000000918 -0.000001106 -0.000002971 -0.000000271 0.000000432 -0.000003828 -0.000004496 -0.000002599 0.000000073 0.000000959 0.000001407 0.000001873 -0.000003801 -0.000002347 0.000001745 -0.000001801 -0.000002347 0.000002930 0.000005071 0.000001481 -0.000004240 -0.000004723 -0.000004200 -0.000001457 -0.000001887 -0.000000800 -0.000003399 -0.000001848 -0.000000709 -0.000006648 0.000000947 -0.000000150 -0.000005790 -0.000000601 -0.000000519 0.000004853 0.000003800 0.000001486 0.000003017 0.000001531 0.000000240 0.000003811 206.1778999999999 AuxInfo=1/0/N:14,8,5,17,16,12,3,15,13,11,9,6,10,2,7,4,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3/rA:38NCCC3CCC3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s4;s5;s4;s7;s7;s9;s10s12;s8;s10;s11;s15s16;s2;s3;s3;s5;s5;s6;s6;s8;s8;s9;s11;s12;s13;s1;s1;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000298984 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:14,8,5,17,16,12,3,15,13,11,9,6,10,2,7,4,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3/rA:38NCCC3CCC3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s4;s5;s4;s7;s7;s9;s10s12;s8;s10;s11;s15s16;s2;s3;s3;s5;s5;s6;s6;s8;s8;s9;s11;s12;s13;s1;s1;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22923.inp" -scrdir="/scratch/" chk=000298984-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 000298984 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000055 0.044610 0.015717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.973728e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1148.1503582000 212 492 212 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:14,8,5,17,16,12,3,15,13,11,9,6,10,2,7,4,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3/rA:38NCCC3CCC3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s4;s5;s4;s7;s7;s9;s10s12;s8;s10;s11;s15s16;s2;s3;s3;s5;s5;s6;s6;s8;s8;s9;s11;s12;s13;s1;s1;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.596790 0.000000 3.130542 1.549597 0.000000 3.877300 1.530017 2.596565 0.000000 4.531274 2.601536 1.545414 3.188964 0.000000 1.467466 1.582163 2.579716 2.527730 3.984122 0.000000 4.633158 2.594009 3.890978 1.452283 4.286870 3.347543 0.000000 5.472594 3.975993 2.577034 4.620398 1.545802 5.150874 5.796314 0.000000 4.742836 2.550553 3.007332 1.403605 3.471727 3.363536 2.451776 4.632789 0.000000 5.959421 3.918906 5.067991 2.509479 5.314534 4.592538 1.453392 6.745964 2.832411 0.000000 4.555532 3.022704 4.446586 2.539919 4.845647 3.582305 1.437785 6.390206 3.791445 2.472192 0.000000 6.027135 3.878068 4.413084 2.478455 4.673343 4.589109 2.852908 5.768215 1.427811 2.449520 4.289013 0.000000 6.540521 4.406169 5.260863 2.877788 5.459517 5.089754 2.495974 6.715500 2.447054 1.432983 3.787690 1.393900 0.000000 6.876209 5.176415 3.956660 5.604214 2.575153 6.508736 6.592563 1.543978 5.578435 7.396369 7.152226 6.503513 7.340424 0.000000 6.937569 5.090189 6.339335 3.819176 6.521763 5.665208 2.496619 7.986229 4.267344 1.434963 2.827515 3.762628 2.492092 8.529944 0.000000 5.766631 4.419653 5.832297 3.816607 6.124434 4.866898 2.474983 7.664465 4.925957 2.843895 1.397182 5.122015 4.276830 8.297245 2.441711 0.000000 6.866566 5.297450 6.662909 4.327559 6.869755 5.786150 2.875633 8.390735 5.124688 2.464955 2.453785 4.914297 3.771665 8.934327 1.395111 1.429631 0.000000 2.787342 1.109523 2.144469 2.162896 2.784862 2.177716 2.712680 4.211208 3.409910 4.144494 2.630058 4.618771 4.907506 5.244146 5.103023 3.964903 5.042715 0.000000 2.703601 2.164268 1.110563 3.519934 2.170072 2.723129 4.713327 2.793496 4.055517 5.994874 5.025673 5.477031 6.293652 4.230359 7.201602 6.398641 7.379137 2.464824 0.000000 3.506929 2.197752 1.110006 2.876095 2.185023 2.847072 4.310537 2.802724 2.791388 5.304160 5.106832 4.152895 5.221919 4.246527 6.672798 6.489607 7.176914 3.079548 1.771298 0.000000 4.642901 2.822563 2.178832 3.512923 1.110328 4.244202 4.322609 2.180665 4.126459 5.441671 4.572130 5.278126 5.835320 2.803769 6.485283 5.760930 6.627669 2.548502 2.518571 3.098008 0.000000 5.168755 2.850229 2.183913 2.859483 1.107831 4.337566 3.866289 2.179847 2.886568 4.653634 4.649215 3.875491 4.643979 2.801603 5.874953 5.847595 6.384952 3.142714 3.090373 2.553963 1.773670 0.000000 2.096039 2.200045 3.522769 2.659175 4.789048 1.106031 2.999979 6.083533 3.624809 4.159570 3.036191 4.617377 4.837990 7.358333 5.045669 4.158810 5.055253 2.546755 3.754110 3.824244 4.933606 4.997090 0.000000 2.099548 2.193530 2.805150 2.791986 4.283189 1.107386 3.803403 5.285080 3.159577 4.832512 4.348292 4.329644 5.035716 6.710613 6.015806 5.612403 6.348291 3.082746 3.048189 2.619721 4.789844 4.545922 1.772882 0.000000 5.699553 4.263712 2.803802 4.769278 2.178133 5.287035 6.070631 1.109602 4.479056 6.906722 6.853332 5.552214 6.664896 2.181637 8.234723 8.161871 8.787668 4.750073 3.122198 2.571531 3.094203 2.534073 6.257675 5.186307 0.000000 5.229545 4.247787 2.802007 5.190119 2.180763 5.213282 6.373626 1.109689 5.365113 7.463105 6.803827 6.610534 7.546146 2.182230 8.683346 8.102534 8.968176 4.381948 2.559221 3.114583 2.536377 3.094617 6.209799 5.403964 1.774859 0.000000 4.699060 2.750812 2.662456 2.164888 3.200773 3.472234 3.450829 4.076230 1.095244 3.927228 4.695307 2.172385 3.423460 5.140342 5.362189 5.915498 6.200874 3.744404 3.668920 2.086507 4.082578 2.749930 4.006452 3.047324 3.711031 4.785332 0.000000 3.818683 2.662975 4.048934 2.783019 4.543147 3.132530 2.195771 6.046817 4.171617 3.470547 1.094341 4.954339 4.683236 6.885696 3.921564 2.149404 3.437510 1.977796 4.413681 4.849400 4.147044 4.599878 2.704610 4.087226 6.600304 6.295519 4.900982 0.000000 6.792043 4.735056 5.027338 3.457134 5.227294 5.385605 3.948424 6.102802 2.185244 3.447278 5.384720 1.095744 2.164768 6.779767 4.653577 6.192772 5.891164 5.558667 6.088615 4.566698 5.962230 4.387551 5.500439 4.953507 5.709453 6.994848 2.484362 6.033325 0.000000 7.597257 5.502564 6.325985 3.974284 6.453167 6.140842 3.485134 7.649088 3.447880 2.186918 4.657185 2.170649 1.096506 8.172918 2.711825 4.902440 4.102864 5.985347 7.372051 6.235650 6.831267 5.569776 5.830438 6.035779 7.553320 8.528774 4.333324 5.627835 2.509134 0.000000 1.023286 2.941759 3.596087 4.248994 4.800299 2.118923 4.774838 5.800141 5.314904 6.165342 4.390751 6.574485 6.933674 7.095311 6.997213 5.496073 6.727515 2.727616 3.095544 4.204134 4.670856 5.482107 2.441545 2.995495 6.198796 5.496431 5.398951 3.487850 7.427930 7.992060 0.000000 1.022394 2.962741 2.964015 4.348538 4.357851 2.122177 5.311367 5.033870 5.037468 6.632272 5.361454 6.396251 7.079135 6.492174 7.709307 6.634056 7.719231 3.245642 2.273029 3.223711 4.568590 5.127855 2.991252 2.433004 5.198421 4.649486 4.775852 4.619793 7.059930 8.147263 1.704042 0.000000 7.343882 5.342700 4.279213 5.461842 2.838612 6.765498 6.366843 2.197414 5.268708 6.974704 7.060981 5.988347 6.790391 1.106334 8.084235 8.135147 8.606384 5.480640 4.796533 4.475482 3.162209 2.612583 7.531970 6.913415 2.548185 3.108172 4.902643 6.963058 6.183048 7.527426 7.606040 7.060476 0.000000 7.617685 6.113255 4.775976 6.597966 3.539315 7.350012 7.649220 2.204990 6.477905 8.439891 8.230890 7.389242 8.305362 1.105632 9.600322 9.393851 10.032465 6.227802 4.919666 4.930783 3.821410 3.817893 8.261162 7.475730 2.529347 2.531465 5.921926 7.935484 7.561401 9.112121 7.871665 7.119703 1.787623 0.000000 6.985731 5.333022 4.280375 5.838286 2.843332 6.710459 6.661714 2.197999 6.046909 7.532748 7.016640 6.988899 7.665101 1.106432 8.547160 8.079381 8.795723 5.166462 4.450505 4.811655 2.619045 3.164963 7.495107 7.081486 3.108118 2.547947 5.765490 6.677074 7.395124 8.514256 7.044715 6.666275 1.784893 1.787388 0.000000 7.936874 6.054895 7.233690 4.689181 7.358536 6.618766 3.482045 8.768074 4.890584 2.182422 3.924334 4.090669 2.702269 9.238159 1.096862 3.442249 2.167380 6.142181 8.148858 7.475207 7.383194 6.613831 6.001474 6.863890 8.948270 9.533660 5.962609 5.018421 4.796609 2.457945 8.046149 8.692785 8.693009 10.287018 9.301565 0.000000 6.062441 5.050134 6.450167 4.700942 6.742619 5.389308 3.464617 8.261113 5.904975 3.939658 2.163455 6.193740 5.372576 8.871272 3.430495 1.095776 2.189232 4.418419 6.874556 7.202808 6.241120 6.587882 4.651716 6.244598 8.849009 8.596387 6.847605 2.470051 7.271785 5.979721 5.618747 6.957144 8.794031 9.960911 8.542454 4.344068 0.000000 7.823566 6.364407 7.736488 5.423085 7.904801 6.802543 3.971103 9.420120 6.193815 3.459910 3.441417 5.888140 4.657387 9.898812 2.167351 2.192022 1.095535 6.050096 8.427345 8.269803 7.604758 7.412433 6.014601 7.380787 9.845750 9.993925 7.276669 4.332503 6.814322 4.802614 7.620138 8.706880 9.548985 11.000673 9.706672 2.505766 2.517007 0.000000 C16H21N 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 0 206.1778999999999 AuxInfo=1/0/N:14,8,5,17,16,12,3,15,13,11,9,6,10,2,7,4,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3/rA:38NCCC3CCC3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s4;s5;s4;s7;s7;s9;s10s12;s8;s10;s11;s15s16;s2;s3;s3;s5;s5;s6;s6;s8;s8;s9;s11;s12;s13;s1;s1;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6030183 0.2725123 0.2370073 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= 10440 NPrTT= 52423 LenC2= 9513 LenP2D= 30873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.97D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 208 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -675.792985182549 -675.907519433057 -0.114534250508 -676.115654268755 -0.208134835699 -676.117033174593 -0.001378905837 -676.121312651399 -0.004279476806 -676.121848807843 -0.000536156444 -676.121878403824 -0.000029595981 -676.121883379955 -0.000004976130 -676.121979753180 -0.000096373225 -676.121980127313 -0.000000374133 -676.121980029818 0.000000097495 -676.121980194634 -0.000000164816 -676.121980198335 -0.000000003701 -676.121980198433 -0.000000000099 -676.121980198552 -0.000000000119 -676.121980198566 -0.000000000014 -676.121980199 16 6.724240014870e+02 -3.865088139651e+03 1.368391799765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737108. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.30D-15 1.00D-09 XBig12= 4.25D+02 9.12D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.30D-15 1.00D-09 XBig12= 9.74D+01 2.53D+00. 114 vectors produced by pass 2 Test12= 9.30D-15 1.00D-09 XBig12= 3.37D-01 4.11D-02. 114 vectors produced by pass 3 Test12= 9.30D-15 1.00D-09 XBig12= 7.33D-05 6.82D-04. 56 vectors produced by pass 4 Test12= 9.30D-15 1.00D-09 XBig12= 1.62D-08 1.39D-05. 3 vectors produced by pass 5 Test12= 9.30D-15 1.00D-09 XBig12= 1.46D-12 7.18D-08. 2 vectors produced by pass 6 Test12= 9.30D-15 1.00D-09 XBig12= 1.13D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.50D-15 Solved reduced A of dimension 517 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.124 14.624 172.356 30.114 -31.867 154.380 389.481 36.343 322.328 86.233 -107.630 308.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2810.200S 2018-04-20T15:30:18.000+02:00 -13.97110 -9.91703 -9.91389 -9.91308 -9.91091 -9.90509 -9.90459 -9.90367 -9.90343 -9.90265 -9.90096 -9.90058 -9.89862 -9.89033 -9.88761 -9.88390 -9.87801 -0.80010 -0.78953 -0.74585 -0.72578 -0.70449 -0.67583 -0.66762 -0.64382 -0.62207 -0.56871 -0.56221 -0.55079 -0.54170 -0.51388 -0.49794 -0.46222 -0.45220 -0.44566 -0.43809 -0.41720 -0.40090 -0.39529 -0.38899 -0.37830 -0.37130 -0.36610 -0.35724 -0.35285 -0.34593 -0.34015 -0.33334 -0.32796 -0.31941 -0.30118 -0.29904 -0.29026 -0.28783 -0.27924 -0.27814 -0.27119 -0.26802 -0.24723 -0.21877 -0.19299 -0.17034 -0.06726 -0.03870 -0.00627 0.04822 0.05834 0.08123 0.09273 0.09708 0.10561 0.11696 0.11847 0.12069 0.12699 0.13274 0.13342 0.13934 0.14874 0.14984 0.15577 0.15893 0.16200 0.16956 0.17716 0.18193 0.18655 0.19082 0.19863 0.20379 0.20858 0.21281 0.21757 0.22183 0.23309 0.23591 0.24068 0.24815 0.25306 0.26050 0.27607 0.28034 0.28487 0.28663 0.29449 0.29973 0.30758 0.31714 0.32221 0.32634 0.33407 0.33931 0.34940 0.36089 0.36389 0.36750 0.36935 0.37672 0.37979 0.38410 0.39009 0.39476 0.40679 0.40741 0.41305 0.42135 0.42992 0.43697 0.44132 0.44722 0.45157 0.46803 0.47964 0.48260 0.49015 0.49669 0.52069 0.52745 0.53946 0.54815 0.55392 0.57985 0.59164 0.59663 0.61632 0.62380 0.63604 0.65106 0.66626 0.67670 0.69101 0.71164 0.74105 0.75681 0.78297 0.81804 0.83363 0.86317 0.86723 0.92343 0.93120 0.94270 0.95296 0.96036 0.96793 0.97408 0.98550 0.99573 0.99805 1.01035 1.03560 1.04493 1.05087 1.06174 1.08802 1.10049 1.12293 1.13408 1.14562 1.15987 1.17722 1.18473 1.19123 1.20692 1.22919 1.26211 1.27667 1.29248 1.31663 1.34539 1.37036 1.46082 1.46863 1.51144 1.54220 22.30127 22.48033 22.51718 22.57482 22.57600 22.60068 22.62344 22.63508 22.66139 22.67763 22.69031 22.70284 22.71532 22.74898 22.77360 22.80568 31.47192 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 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 H H H H H -0.548160 -0.186955 -0.438002 0.386255 -0.345724 -0.460909 0.156049 -0.351295 -0.437484 0.401656 -0.382242 -0.263677 -0.466364 -0.698981 -0.431409 -0.270640 -0.247230 0.187536 0.179635 0.187797 0.185406 0.216484 0.238750 0.218101 0.193760 0.189970 0.237024 0.225831 0.223576 0.237617 0.264684 0.272434 0.212834 0.214608 0.210148 0.236466 0.224637 0.227813 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 N C C C C C C C C C C C C C C C C -0.011043 0.000580 -0.070570 0.386255 0.056167 -0.004057 0.156049 0.032435 -0.200459 0.401656 -0.156411 -0.040101 -0.228747 -0.061391 -0.194944 -0.046003 -0.019417 0.00000 3.56308760e-01 -9.29527342e-02 -3.37431423e-01 2.22124321e+02 1.46236937e+01 1.72356193e+02 3.01135771e+01 -3.18669503e+01 1.54379696e+02 -11.2932 -0.0007 -0.0005 0.0005 5.3062 7.8630 21.7256 44.3584 65.2255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4273 44.3392 65.2222 73.8892 83.7198 114.5382 136.1300 155.6376 176.6422 194.7718 231.6860 238.7395 267.6171 282.8428 304.9695 364.3933 395.0694 417.5508 448.1967 471.4967 477.0130 496.6414 525.5249 539.3622 573.9453 616.8240 654.2787 705.7068 733.5830 742.0452 784.8996 787.9398 798.7293 809.7488 815.6787 848.9466 873.1740 887.9541 913.2869 931.4652 951.8710 961.6499 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