Gaussian 09 GINC-KIMIK2075 CBGUSER 000200809 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:13,14,10,11,12,8,9,4,5,3,7,6,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:11.3,14.1/rA:39O1NCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s1s2s3;s4;s5;s6;s6;s6;s8;s9;s3;s4;s4;s5;s5;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9225.inp" -scrdir="/scratch/" chk=000200809.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200809 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 6 7 20 4 5 7 15 8 16 17 9 18 19 10 11 12 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.2234 1.5054 1.393 1.0144 1.5378 1.5378 1.5348 1.1241 1.5353 1.1059 1.1086 1.5353 1.1086 1.1059 1.5408 1.5364 1.5364 1.5262 1.1092 1.1085 1.5262 1.1085 1.1092 1.0949 1.0966 1.0949 1.1032 1.0935 1.0931 1.0935 1.0931 1.1032 1.0959 1.0956 1.0965 1.0965 1.0959 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 4 4 4 5 5 7 3 3 3 8 8 16 3 3 3 9 9 18 2 2 2 10 10 11 1 1 2 4 4 4 13 13 21 5 5 5 14 14 23 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 8 8 8 34 34 35 9 9 9 37 37 38 2 2 2 3 3 3 3 3 3 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 20 20 5 7 15 7 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 11 12 11 12 12 2 3 3 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 123.3765 116.9108 119.7127 111.2689 111.5489 108.3178 111.5413 108.3181 105.5808 112.0449 110.7518 108.9893 109.8859 109.4771 105.471 112.0423 108.9913 110.7506 109.478 109.8852 105.4729 107.3135 109.0467 109.048 110.3665 110.3659 110.6209 121.9109 121.2094 116.8797 111.6175 110.0425 109.9292 109.8124 109.8736 105.3802 111.6174 109.9297 110.0418 109.8739 109.8129 105.3796 112.1549 110.3277 112.1534 106.8502 108.2226 106.8501 110.4199 112.1091 111.5268 107.1514 107.35 108.0622 112.1083 111.5271 110.4209 108.0632 107.1497 107.3501 111.74 111.7636 110.9852 107.5093 107.2798 107.3252 110.985 111.7402 111.7631 107.2802 107.325 107.5097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 20 20 20 6 6 20 20 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 5 5 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 11 12 10 11 12 1 3 1 3 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2 13 21 22 13 21 22 13 21 22 14 23 24 14 23 24 14 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 179.9898 -60.4543 60.4337 -0.0357 119.5203 -119.5917 -0.0053 179.9977 -179.9792 0.0238 176.8671 -60.0488 55.5496 -57.8696 65.2145 -179.1871 57.9113 -179.0047 -63.4062 -176.8331 -55.5147 60.0865 57.8994 179.2178 -65.1811 -57.8774 63.4409 179.0421 117.4716 -62.5314 -117.4166 62.5804 0.0257 -179.9773 -177.1557 60.6593 -54.9718 59.2726 -62.9124 -178.5435 -56.1195 -178.3045 66.0644 177.1765 54.9918 -60.6384 56.1388 -66.0459 178.3239 -59.2557 178.5596 62.9294 61.0201 -179.9933 -61.0076 -57.6877 61.299 -179.7153 179.7291 -61.2843 57.7014 60.9395 -58.4594 -179.7912 178.5846 59.1858 -62.1461 -58.9817 -178.3805 60.2876 58.4605 179.7933 -60.9364 -59.1851 62.1477 -178.582 178.3809 -60.2863 58.9839 60.4929 -60.0347 -179.8076 -177.1898 62.2825 -57.4903 -61.723 177.7493 57.9765 179.8139 -60.4861 60.0418 -57.9693 61.7306 -177.7415 57.4973 177.1972 -62.2748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 234 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 39 39 39 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= 9045 NPrTT= 44325 LenC2= 8479 LenP2D= 27522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.90D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00230 0.00266 0.00274 0.00286 0.00293 0.00299 0.00309 0.00393 0.00419 0.00581 0.01083 0.02158 0.03229 0.03347 0.03511 0.03513 0.03646 0.04036 0.04624 0.04655 0.04730 0.04793 0.04819 0.04864 0.05351 0.05491 0.05506 0.05510 0.05541 0.05554 0.05573 0.05577 0.05633 0.05642 0.05755 0.05989 0.06176 0.08332 0.08344 0.08537 0.08618 0.12132 0.12210 0.12272 0.12382 0.14630 0.14950 0.15378 0.15832 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16023 0.16084 0.16138 0.16577 0.16672 0.18488 0.21814 0.21870 0.21924 0.22345 0.23029 0.23640 0.26385 0.28170 0.28420 0.28815 0.28857 0.28932 0.29040 0.29352 0.29561 0.29775 0.30941 0.32104 0.32661 0.32695 0.32737 0.32754 0.32762 0.32807 0.33031 0.33044 0.33214 0.33453 0.34025 0.34075 0.34088 0.34141 0.34152 0.34163 0.34171 0.34273 0.34286 0.34340 0.34410 0.34454 0.34471 0.36209 0.45063 0.45614 0.78088 RFO step: Lambda=-1.91324393D-08. 1 2 0.00110237 0.00000056 0.00000041 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.40529 2.83082 2.61520 1.93254 2.93953 2.93903 2.91940 2.09243 2.92043 2.10027 2.09721 2.92032 2.09715 2.10073 2.92468 2.93180 2.93177 2.91720 2.09321 2.09392 2.91715 2.09420 2.09358 2.09161 2.08538 2.09156 2.08280 2.08926 2.08893 2.08922 2.08890 2.08262 2.09126 2.09157 2.08878 2.08878 2.09129 2.09157 2.19768 2.03628 2.04922 1.94546 1.95508 1.89049 1.95809 1.88969 1.81829 1.99051 1.92130 1.88731 1.90623 1.90506 1.84790 1.99002 1.88727 1.92114 1.90474 1.90800 1.84707 1.85963 1.91568 1.91654 1.92251 1.92189 1.92649 2.14533 2.12792 2.00993 1.96443 1.91077 1.90404 1.91334 1.91698 1.85080 1.96489 1.90336 1.91135 1.91614 1.91412 1.85043 1.94181 1.91781 1.94102 1.88128 1.89837 1.88156 1.92092 1.93112 1.92040 1.89924 1.89928 1.89226 1.93140 1.92016 1.92097 1.89242 1.89863 1.89963 1.94008 1.93847 1.94342 1.87793 1.88084 1.88024 1.94342 1.93961 1.93911 1.88075 1.88029 1.87780 3.14032 -1.06155 1.05928 0.00007 2.08139 -2.08097 -0.00032 3.13922 3.13992 -0.00373 3.08016 -1.05353 0.95761 -0.99274 1.15675 -3.11529 1.00295 -3.13074 -1.11960 -3.08492 -0.96312 1.04692 0.98963 3.11143 -1.16172 -1.00722 1.11457 3.12461 2.02518 -1.11439 -2.05458 1.08904 -0.01444 3.12918 -3.11573 1.03490 -0.98332 1.00980 -1.12276 -3.14097 -1.00301 -3.13557 1.12940 3.11427 0.98309 -1.03463 1.00217 -1.12901 3.13646 -1.01044 3.14156 1.12384 1.05878 3.14086 -1.06040 -1.01808 1.06400 -3.13726 3.13634 -1.06477 1.01716 1.04931 -1.05036 -3.14100 3.09161 0.99195 -1.09869 -1.06554 3.11798 1.02734 1.04046 3.13132 -1.05866 -1.00199 1.08888 -3.10111 -3.12840 -1.03753 1.05567 1.04252 -1.04782 3.13987 -3.10955 1.08329 -1.01221 -1.08256 3.11028 1.01479 -3.13511 -1.03820 1.05209 -1.01117 1.08574 -3.10716 1.01535 3.11226 -1.08064 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 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 -0.00001 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 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -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 0.00000 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 0.00004 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 -0.00001 -0.00001 0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00003 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-0.00004 -0.00003 -0.00003 -0.00008 -0.00009 -0.00008 -0.00007 -0.00008 -0.00007 -0.00008 -0.00009 -0.00009 0.00014 0.00014 0.00014 0.00014 0.00014 0.00014 0.00013 0.00013 0.00014 0.00001 0.00003 0.00004 -0.00001 0.00006 -0.00002 0.00007 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00007 0.00003 -0.00004 -0.00019 -0.00012 0.00031 -0.00005 0.00008 0.00004 -0.00009 -0.00008 0.00006 -0.00003 0.00009 0.00003 -0.00004 0.00006 -0.00005 0.00007 -0.00006 -0.00006 -0.00003 -0.00001 0.00001 0.00001 0.00007 -0.00008 0.00003 0.00006 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00003 -0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00005 0.00001 0.00007 0.00008 0.00004 0.00010 -0.00007 -0.00018 -0.00010 -0.00021 -0.00038 -0.00033 -0.00031 -0.00015 -0.00010 -0.00008 -0.00022 -0.00017 -0.00015 0.00064 0.00056 0.00049 0.00068 0.00060 0.00053 0.00044 0.00036 0.00029 -0.00089 -0.00079 -0.00085 -0.00075 -0.00071 -0.00061 0.00018 0.00018 0.00017 0.00022 0.00022 0.00021 0.00009 0.00009 0.00008 0.00056 0.00054 0.00051 0.00064 0.00062 0.00059 0.00071 0.00069 0.00066 -0.00018 -0.00018 -0.00018 -0.00012 -0.00012 -0.00012 -0.00022 -0.00022 -0.00022 0.00010 0.00007 0.00008 0.00002 -0.00001 -0.00001 0.00009 0.00005 0.00006 -0.00012 -0.00013 -0.00012 -0.00006 -0.00007 -0.00005 -0.00012 -0.00013 -0.00011 -0.00023 -0.00025 -0.00024 -0.00022 -0.00024 -0.00023 -0.00023 -0.00025 -0.00024 0.00051 0.00051 0.00051 0.00053 0.00053 0.00053 0.00055 0.00056 0.00056 0.00005 0.00003 0.00001 0.00000 0.00008 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00008 0.00005 -0.00008 -0.00023 -0.00010 0.00033 -0.00003 0.00010 0.00003 -0.00011 -0.00006 0.00007 -0.00003 0.00011 0.00001 -0.00003 0.00006 -0.00005 0.00007 -0.00007 -0.00005 -0.00002 0.00000 0.00000 0.00001 0.00005 -0.00010 0.00001 0.00008 -0.00004 0.00003 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00004 0.00003 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00004 -0.00008 -0.00003 0.00000 -0.00003 0.00002 -0.00002 -0.00032 -0.00007 -0.00037 -0.00036 -0.00033 -0.00030 -0.00016 -0.00013 -0.00010 -0.00022 -0.00019 -0.00016 0.00064 0.00056 0.00049 0.00074 0.00067 0.00060 0.00045 0.00038 0.00031 -0.00115 -0.00085 -0.00117 -0.00087 -0.00098 -0.00068 0.00009 0.00009 0.00009 0.00017 0.00016 0.00016 0.00002 0.00001 0.00001 0.00076 0.00074 0.00071 0.00083 0.00081 0.00078 0.00090 0.00088 0.00085 -0.00017 -0.00018 -0.00018 -0.00012 -0.00012 -0.00013 -0.00019 -0.00019 -0.00019 0.00004 0.00002 0.00002 -0.00002 -0.00004 -0.00005 0.00002 0.00000 0.00000 -0.00017 -0.00017 -0.00015 -0.00012 -0.00012 -0.00010 -0.00016 -0.00016 -0.00014 -0.00031 -0.00034 -0.00032 -0.00029 -0.00032 -0.00030 -0.00031 -0.00034 -0.00033 0.00065 0.00065 0.00066 0.00067 0.00067 0.00068 0.00069 0.00068 0.00069 2.40534 2.83085 2.61521 1.93254 2.93961 2.93900 2.91942 2.09243 2.92041 2.10026 2.09720 2.92032 2.09713 2.10075 2.92463 2.93183 2.93178 2.91718 2.09321 2.09393 2.91713 2.09421 2.09358 2.09162 2.08539 2.09158 2.08280 2.08928 2.08893 2.08924 2.08890 2.08263 2.09128 2.09157 2.08879 2.08878 2.09130 2.09157 2.19772 2.03620 2.04927 1.94538 1.95485 1.89039 1.95842 1.88966 1.81839 1.99054 1.92118 1.88725 1.90629 1.90503 1.84801 1.99003 1.88724 1.92120 1.90470 1.90807 1.84700 1.85959 1.91566 1.91655 1.92252 1.92190 1.92654 2.14524 2.12793 2.01001 1.96439 1.91081 1.90406 1.91334 1.91698 1.85078 1.96490 1.90337 1.91134 1.91615 1.91408 1.85046 1.94181 1.91782 1.94102 1.88127 1.89837 1.88155 1.92092 1.93113 1.92038 1.89925 1.89927 1.89227 1.93143 1.92013 1.92098 1.89243 1.89859 1.89966 1.94011 1.93847 1.94339 1.87794 1.88084 1.88025 1.94341 1.93962 1.93908 1.88074 1.88031 1.87782 3.14027 -1.06163 1.05925 0.00008 2.08136 -2.08095 -0.00034 3.13890 3.13985 -0.00410 3.07980 -1.05386 0.95731 -0.99290 1.15662 -3.11539 1.00273 -3.13093 -1.11976 -3.08428 -0.96256 1.04741 0.99038 3.11210 -1.16112 -1.00677 1.11495 3.12492 2.02402 -1.11524 -2.05575 1.08817 -0.01542 3.12850 -3.11563 1.03499 -0.98323 1.00997 -1.12260 -3.14081 -1.00299 -3.13556 1.12941 3.11504 0.98384 -1.03391 1.00300 -1.12820 3.13724 -1.00955 -3.14074 1.12469 1.05861 3.14069 -1.06058 -1.01820 1.06387 -3.13739 3.13615 -1.06496 1.01696 1.04935 -1.05034 -3.14098 3.09158 0.99190 -1.09874 -1.06552 3.11798 1.02734 1.04029 3.13116 -1.05881 -1.00211 1.08876 -3.10121 -3.12856 -1.03769 1.05553 1.04221 -1.04816 3.13955 -3.10984 1.08297 -1.01251 -1.08287 3.10994 1.01446 -3.13446 -1.03755 1.05275 -1.01050 1.08640 -3.10648 1.01604 3.11294 -1.07994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.004890 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.490608e-08 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 6 7 20 4 5 7 15 8 16 17 9 18 19 10 11 12 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.2728 1.498 1.3839 1.0227 1.5555 1.5553 1.5449 1.1073 1.5454 1.1114 1.1098 1.5454 1.1098 1.1117 1.5477 1.5514 1.5514 1.5437 1.1077 1.1081 1.5437 1.1082 1.1079 1.1068 1.1035 1.1068 1.1022 1.1056 1.1054 1.1056 1.1054 1.1021 1.1066 1.1068 1.1053 1.1053 1.1067 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 4 4 4 5 5 7 3 3 3 8 8 16 3 3 3 9 9 18 2 2 2 10 10 11 1 1 2 4 4 4 13 13 21 5 5 5 14 14 23 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 8 8 8 34 34 35 9 9 9 37 37 38 2 2 2 3 3 3 3 3 3 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 20 20 5 7 15 7 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 11 12 11 12 12 2 3 3 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 125.918 116.6702 117.4117 111.4666 112.0177 108.3173 112.1903 108.271 104.1804 114.0476 110.0822 108.1351 109.2187 109.1519 105.877 114.0197 108.1326 110.0734 109.1337 109.3203 105.8291 106.5491 109.7603 109.8097 110.152 110.1162 110.38 122.9186 121.9208 115.1604 112.5536 109.4792 109.0932 109.6263 109.8347 106.043 112.5801 109.0543 109.5125 109.787 109.6709 106.022 111.2572 109.8824 111.2123 107.7895 108.7684 107.8053 110.0604 110.6449 110.0308 108.8186 108.8208 108.4188 110.6612 110.0173 110.0632 108.4279 108.7837 108.8409 111.1585 111.0662 111.3499 107.5975 107.7644 107.73 111.3499 111.1315 111.1029 107.7589 107.7326 107.5901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 20 20 20 6 6 20 20 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 5 5 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 10 11 12 10 11 12 1 3 1 3 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2 13 21 22 13 21 22 13 21 22 14 23 24 14 23 24 14 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 179.9269 -60.8223 60.6921 0.0041 119.2549 -119.2307 -0.0183 179.8642 179.904 -0.2135 176.4803 -60.3629 54.867 -56.8798 66.277 -178.4931 57.4649 -179.3783 -64.1484 -176.7527 -55.1828 59.984 56.7019 178.2718 -66.5614 -57.7097 63.8602 179.027 116.034 -63.8497 -117.7187 62.3975 -0.8275 179.2887 -178.518 59.2952 -56.3399 57.8574 -64.3294 -179.9645 -57.4682 -179.6549 64.7099 178.4347 56.3271 -59.2797 57.4201 -64.6875 179.7058 -57.8942 -180.0018 64.3915 60.6639 179.9581 -60.7564 -58.3316 60.9626 -179.7519 179.699 -61.0068 58.2787 60.1208 -60.181 -179.9658 177.1361 56.8343 -62.9505 -61.051 178.6472 58.8624 59.6137 179.4116 -60.6569 -57.4098 62.388 -177.6805 -179.2439 -59.4461 60.4854 59.7321 -60.0356 179.9013 -178.1642 62.0681 -57.9951 -62.0261 178.2062 58.143 -179.6283 -59.4845 60.2804 -57.9357 62.2081 -178.027 58.1754 178.3192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.169876 2.511625 1.772500 0.000000 4.430863 4.069613 2.173650 2.750443 1.109766 5.517333 3.513586 4.187683 2.178073 6.111146 6.457476 5.960509 5.170973 2.789402 2.508644 3.099704 2.460976 0.000000 4.032239 2.837432 2.200334 2.820286 1.111660 4.162083 2.880991 4.284301 2.181901 4.501788 5.327560 4.677927 5.286665 2.796825 3.099610 2.616832 3.090926 1.772114 0.000000 3.223364 1.022658 2.558978 2.848762 2.824760 2.159881 2.064981 3.717107 3.675192 2.464613 3.229428 3.229962 4.702988 4.657284 3.609314 2.306716 3.742646 3.727922 2.278839 0.000000 3.125842 3.145492 2.844151 2.181046 4.295612 4.018505 2.717825 1.107678 5.376157 4.902262 3.648401 5.185053 2.181445 6.765628 3.157632 2.538451 3.093943 4.762583 4.516123 3.398792 0.000000 3.624057 4.283343 2.815300 2.176326 4.237875 5.404931 3.375628 1.108053 5.288952 6.405367 5.197595 6.330004 2.184407 6.662423 2.573859 3.092801 2.533657 4.366447 4.798405 4.491912 1.770062 0.000000 3.645069 4.262478 2.813887 4.238402 2.175882 5.387426 3.373954 5.288241 1.108202 6.372108 6.327781 5.184979 6.662769 2.183877 2.573382 4.799727 4.369227 2.532664 3.093680 4.456237 5.523991 5.144773 0.000000 3.156810 3.118071 2.843883 4.294545 2.181571 3.996950 2.719360 5.376514 1.107873 4.858116 5.179469 3.643156 6.764701 2.182138 3.159592 4.513781 4.761641 3.094183 2.541065 3.349751 5.324949 5.526584 1.770093 0.000000 4.813163 2.705236 4.908435 4.853412 5.288729 2.205104 4.036518 5.212788 6.002832 1.106830 2.788432 3.514911 5.796121 6.839591 5.890443 4.080727 5.802370 6.158634 4.601391 2.475224 4.547056 6.134760 6.810406 5.452410 0.000000 5.135745 3.411764 5.873903 6.189071 6.176233 2.185124 4.686299 6.522090 6.491208 1.103535 2.787490 2.787155 7.305610 7.269305 6.746995 5.577691 7.189878 7.181552 5.567201 3.556475 5.725964 7.299760 7.269901 5.687879 1.785834 0.000000 4.811506 2.705326 4.909600 5.314016 4.837583 2.204520 4.035826 6.044770 5.166744 1.106808 3.514968 2.786597 6.892741 5.742970 5.886682 4.634588 6.177696 5.793851 4.072223 2.475891 5.500821 6.844632 6.089424 4.488849 1.799555 1.785996 0.000000 2.463123 2.745724 4.299672 4.743669 5.409191 2.189707 2.868054 4.394194 5.737984 3.500338 1.102170 2.798052 5.510667 7.111339 4.650635 4.811831 5.830664 6.360922 5.484430 3.649994 3.382865 4.716281 5.973395 5.039441 3.790148 3.806225 4.362258 0.000000 3.652627 2.756548 4.600658 4.539510 5.639214 2.199731 3.434489 4.179279 6.327961 2.767587 1.105590 3.514507 4.898132 7.581783 5.241518 4.243229 5.633674 6.516604 5.425672 3.245535 3.152878 4.862916 6.779500 5.749911 2.555647 3.111493 3.793367 1.795341 0.000000 4.036221 3.454132 5.606011 5.941011 6.471725 2.191749 4.162319 5.719528 6.779561 2.807997 1.105412 2.781047 6.613463 7.963627 6.166258 5.703575 7.049110 7.483681 6.268470 4.142012 4.684946 6.249292 7.219552 5.959539 3.164681 2.600565 3.822311 1.795221 1.793476 0.000000 3.642054 2.753177 4.596515 5.648594 4.543107 2.199905 3.426643 6.335374 4.159748 2.771689 3.514700 1.105566 7.596091 4.890028 5.223636 5.446765 6.524231 5.638461 4.270651 3.243214 5.758247 6.777555 4.827160 3.123694 3.796366 3.118601 2.558650 3.814056 4.368869 3.795264 0.000000 4.040256 3.454525 5.609253 6.477944 5.948386 2.191550 4.164673 6.787031 5.717517 2.802399 2.785575 1.105399 7.971532 6.616781 6.164640 6.275381 7.489213 7.056788 5.721884 4.140238 5.967633 7.225707 6.239167 4.680338 3.818432 2.594515 3.155521 3.147130 3.795806 2.561205 1.793549 0.000000 2.464785 2.750967 4.309184 5.414749 4.770212 2.189656 2.873641 5.732587 4.420919 3.500044 2.793412 1.102075 7.104926 5.547875 4.651506 5.492903 6.368919 5.854503 4.851577 3.655675 5.029113 5.965198 4.728904 3.413486 4.362684 3.803703 3.790902 2.591249 3.813013 3.132878 1.794853 1.795359 0.000000 5.804180 5.569243 4.284926 2.836908 5.265674 6.732842 5.139884 2.200226 6.681521 7.250953 6.614437 7.959635 1.106649 7.758141 4.450045 3.156779 2.602655 5.061434 5.474825 5.324458 3.109063 2.553575 6.777066 7.102079 6.635407 8.193085 7.607630 6.482149 5.939538 7.637354 8.294837 8.833854 7.877301 0.000000 5.500324 4.738284 4.300354 2.837940 5.308641 5.666443 4.726189 2.199179 6.746923 5.948926 5.467507 7.070752 1.106809 7.843270 4.810908 2.608202 3.153272 5.406306 5.222987 4.428815 2.549221 3.110649 7.067465 6.940287 5.185715 6.811939 6.410331 5.575854 4.629269 6.406073 7.473055 7.824895 7.183870 1.786143 0.000000 5.562051 5.521790 4.795278 3.532889 6.086385 6.383151 5.152427 2.201646 7.383067 6.988822 5.862419 7.664768 1.105334 8.648839 4.934007 3.811325 3.806535 6.164737 6.286773 5.507251 2.526620 2.530947 7.453913 7.567186 6.351579 7.777862 7.586886 5.667488 5.085214 6.777783 8.221301 8.394070 7.548825 1.786855 1.786593 0.000000 5.592419 5.498399 4.794598 6.086508 3.533088 6.364508 5.154996 7.382916 2.201617 6.941545 7.660463 5.864057 8.648529 1.105333 4.932730 6.289667 6.163691 3.805164 3.814840 5.459091 7.567557 7.453227 2.528954 2.528509 7.530494 7.736110 6.288372 7.562231 8.210684 8.388165 5.066872 6.778275 5.704638 8.737502 8.831431 9.554379 0.000000 5.825860 5.549474 4.282692 5.264721 2.835003 6.717623 5.140417 6.679431 2.199868 7.213741 7.950795 6.619726 7.756388 1.106662 4.447077 5.478416 5.058915 2.599951 3.155674 5.283580 7.100670 6.773423 2.553693 3.109427 7.558569 8.160667 6.590275 7.879258 8.279961 8.824935 5.933450 7.640546 6.515359 7.654941 7.944346 8.736016 1.786802 0.000000 5.528783 4.719118 4.302656 5.311316 2.840863 5.652312 4.731758 6.750308 2.199617 5.906052 7.061353 5.483226 7.845638 1.106809 4.812623 5.228945 5.405927 3.156376 2.613662 4.382595 6.945215 7.070065 3.110607 2.549522 6.350984 6.775433 5.133491 7.188736 7.451753 7.816593 4.639447 6.416901 5.622681 7.947807 7.831538 8.834066 1.786621 1.786070 0.000000 0.5532341 0.5231712 0.3234626 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= 187 187 187 187 187 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9045 NPrTT= 44325 LenC2= 8458 LenP2D= 27430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.14D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 187 187 187 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -600.983087367176 -601.047070882569 -0.063983515393 -601.318888651613 -0.271817769044 -600.277414625910 1.041474025703 -601.331958074817 -1.054543448907 -601.447535329236 -0.115577254419 -601.449259056757 -0.001723727521 -601.449509673262 -0.000250616506 -601.449520234667 -0.000010561404 -601.449627271649 -0.000107036982 -601.449627183110 0.000000088539 -601.449627431553 -0.000000248444 -601.449627573670 -0.000000142116 -601.449627585118 -0.000000011448 -601.449627586243 -0.000000001125 -601.449627586278 -0.000000000035 -601.449627586270 0.000000000008 -601.449627586 17 5.987273759685e+02 -3.378811659887e+03 1.188377938245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242633. IVT= 129208 IEndB= 129208 NGot= 402653184 MDV= 237894392 LenX= 237894392 LenY= 237857851 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.78698456e-02 3.31574606e-03 -1.31482282e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018851169 0.000558561 0.066635097 -0.002556946 0.000083365 0.004622987 0.006875988 -0.000296096 -0.000395746 0.002253105 -0.002384399 0.002839870 0.002515143 0.002172335 0.003000609 0.006564967 -0.000248295 -0.003789337 0.014450003 -0.000543821 -0.055145596 -0.001861682 -0.000866908 0.001650797 -0.001848325 0.000974103 0.001488076 -0.001594005 0.000092225 0.001273136 0.002269605 -0.003078875 0.010479828 0.002510754 0.002806927 0.010551611 -0.000898251 -0.006110608 0.002315603 -0.000333362 0.006092960 0.002467448 -0.006993905 0.000446005 -0.007855027 -0.002325159 -0.000226374 -0.002222105 0.000916332 0.000002543 0.000753406 0.000949984 -0.000032371 0.000755998 -0.002407602 0.000402283 -0.002358819 0.003791725 -0.000125187 -0.005431339 0.000631975 0.000520765 -0.001046052 0.000852298 0.001142091 -0.000626876 0.000772028 -0.001195685 -0.000568822 0.000575292 -0.000526989 -0.001036008 0.003005067 -0.006952072 -0.002909130 -0.004809982 0.000178696 0.002246508 0.003618378 0.006664446 -0.002855339 0.000168299 0.001534989 -0.000602022 0.001879108 -0.005300517 -0.006436623 -0.008522800 0.001686231 -0.000699631 0.002387663 0.005162592 -0.006375346 -0.008673570 -0.000942264 -0.000763281 0.000095464 -0.001562117 -0.000586849 0.006852996 0.000677292 -0.001063619 -0.003439521 0.000457161 -0.006299828 -0.001319104 -0.005694338 0.002679602 -0.000799127 0.005757901 0.002729489 0.006765491 -0.001288562 -0.001082150 -0.003467157 -0.000037990 -0.006340521 0.066635097 0.009014602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -601.457096331445 -601.457109852368 -0.000013520923 -601.457109797826 0.000000054542 -601.457109873548 -0.000000075723 -601.457109884423 -0.000000010875 -601.457109885301 -0.000000000878 -601.457109885319 -0.000000000018 -601.457109885321 -0.000000000001 -601.457109885 8 5.981834255133e+02 -3.358666345403e+03 1.178604554898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242633. IVT= 129208 IEndB= 129208 NGot= 402653184 MDV= 237894392 LenX= 237894392 LenY= 237857851 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.03095 0.07104 0.08110 -0.04071 0.01421 0.05063 0.06207 -0.08101 0.07100 -0.01753 -0.04890 -0.01727 0.04554 0.01838 -0.01807 -0.00471 0.01039 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 39 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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|39 H 1S|2S 1.13250 0.85920 0.96906 0.86525 1.30442 1.03039 1.04732 0.43479 0.39533 0.24335 1.15920 0.83106 0.82149 0.74773 0.95498 1.16984 0.97493 0.11164 0.50914 0.13251 1.17431 0.81398 0.72008 0.62442 0.85549 0.86228 0.91071 0.07677 0.01604 0.12150 1.17433 0.81418 0.72367 0.63511 0.91085 0.85726 0.87777 0.20970 0.04349 0.14428 1.17433 0.81418 0.72360 0.63537 0.90934 0.85892 0.87773 0.21009 0.04440 0.14383 1.17448 0.81409 0.74022 0.44055 0.73563 0.89372 0.88665 0.00749 0.01262 -0.02842 1.17457 0.81400 0.78596 0.31014 0.90578 0.72232 0.84283 0.06013 0.16258 0.04510 1.17429 0.81426 0.72313 0.61656 0.92001 0.84724 0.88943 0.18585 0.03742 0.14247 1.17429 0.81426 0.72314 0.61640 0.91916 0.84793 0.88948 0.18105 0.04097 0.14275 1.17426 0.81425 0.72450 0.71389 0.92054 0.91969 0.86806 0.25174 0.22030 0.14958 1.17425 0.81428 0.72479 0.69763 0.91278 0.86752 0.92852 0.20076 0.14839 0.22566 1.17425 0.81428 0.72483 0.69750 0.91578 0.86603 0.92704 0.20330 0.14799 0.22317 1.17426 0.81435 0.72435 0.68830 0.91230 0.88632 0.90104 0.22446 0.16987 0.20469 1.17426 0.81435 0.72435 0.68842 0.91026 0.88818 0.90125 0.22054 0.17326 0.20509 0.51126 0.25631 0.51416 0.31463 0.51296 0.28843 0.51294 0.28803 0.51424 0.31543 0.49818 0.20330 0.51440 0.26821 0.51337 0.28143 0.51332 0.28157 0.51431 0.26917 0.51017 0.27265 0.50977 0.26161 0.51017 0.27260 0.50619 0.22381 0.51077 0.28642 0.51061 0.28619 0.51075 0.28645 0.51063 0.28632 0.50621 0.22382 0.51087 0.28082 0.51111 0.28277 0.51104 0.26901 0.51103 0.26899 0.51084 0.28076 0.51110 0.28274 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.281605 -0.412529 -0.175587 -0.390645 -0.391785 0.322986 0.176593 -0.350653 -0.349421 -0.756830 -0.694571 -0.694171 -0.699933 -0.699970 0.232425 0.171210 0.198608 0.199037 0.170327 0.298525 0.217393 0.205201 0.205106 0.216514 0.217179 0.228619 0.217229 0.269997 0.202818 0.203196 0.202800 0.203048 0.269964 0.208310 0.206127 0.219956 0.219974 0.208396 0.206161 0.00000 2.07428688e-02 2.20160936e-02 -1.44621001e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0527 0.0560 -3.6759 3.6767 -83.3429 -89.8326 -96.2271 -0.3065 2.8117 -0.0581 6.4579 -0.0317 -6.4262 -0.3065 2.8117 -0.0581 -8.7909 0.0657 -7.9538 0.2553 0.5064 5.6805 1.2766 0.1938 8.0481 0.1020 -2308.6197 -2333.8253 -573.5517 -1.6870 24.1860 6.8291 -3.3199 31.1218 -0.9845 -805.4613 -497.9787 -477.8206 0.7433 22.2694 2.0848 0 -601.4571099 3.752E-9 8.513E-6 4.8013265,-0.0235703,-4.7777563,-0.2278581,2.0903942,-0.0431979 C01 [X(C12H25N1O1)] 0.0207429 0.0220161 -1.44621 @ -0.000012771 -0.000005477 0.000010344 -0.000008658 -0.000005933 -0.000001796 0.000008866 0.000056925 -0.000012555 -0.000001142 -0.000031206 -0.000008236 0.000007127 -0.000011879 0.000001928 -0.000024338 -0.000000782 -0.000005396 0.000007495 -0.000012689 -0.000005939 0.000004437 -0.000002393 0.000004653 0.000004268 0.000010230 0.000002826 0.000004916 -0.000006525 0.000007486 0.000009498 -0.000007730 0.000002306 0.000001898 -0.000002867 -0.000000681 0.000005364 0.000011142 0.000006462 -0.000008626 -0.000000802 0.000001046 0.000011226 0.000001278 0.000003012 -0.000004393 0.000009142 0.000005928 0.000000199 0.000007999 0.000012716 -0.000009198 0.000000739 0.000003197 0.000006058 0.000000559 -0.000005851 -0.000002290 -0.000000031 0.000001717 0.000003366 0.000001631 0.000000632 0.000002682 0.000002143 0.000005537 0.000000619 0.000006857 0.000000098 -0.000004904 -0.000001249 -0.000008633 0.000004442 -0.000008576 0.000000039 -0.000001457 -0.000006842 -0.000003892 0.000001499 -0.000001106 -0.000001687 -0.000002692 -0.000001034 -0.000000967 0.000001796 -0.000009902 -0.000003867 -0.000001526 -0.000004267 -0.000001578 -0.000002256 0.000004702 -0.000005327 -0.000004424 -0.000004282 -0.000006805 -0.000002523 0.000000856 -0.000003732 0.000009270 0.000002549 0.000002559 0.000004141 0.000001357 0.000002606 0.000005827 0.000003077 0.000009655 -0.000004541 0.000002393 0.000000467 -0.000002092 0.000002268 -0.000004911 -0.000007164 -0.000000274 -0.000003361 174.13449999999995 AuxInfo=1/0/N:13,14,10,11,12,8,9,4,5,3,7,6,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:11.3,14.1/rA:39O1NCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s1s2s3;s4;s5;s6;s6;s6;s8;s9;s3;s4;s4;s5;s5;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000200809 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:13,14,10,11,12,8,9,4,5,3,7,6,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:11.3,14.1/rA:39O1NCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s1s2s3;s4;s5;s6;s6;s6;s8;s9;s3;s4;s4;s5;s5;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9873.inp" -scrdir="/scratch/" chk=000200809-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200809 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000163 0.000056 0.088558 0.027777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.285321e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 980.4212427021 190 436 190 56 56 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 39 39 39 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 0 174.13449999999995 AuxInfo=1/0/N:13,14,10,11,12,8,9,4,5,3,7,6,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:11.3,14.1/rA:39O1NCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s1s2s3;s4;s5;s6;s6;s6;s8;s9;s3;s4;s4;s5;s5;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334484 0.000000 2.467014 2.473822 0.000000 3.529898 3.071694 1.555532 0.000000 3.543709 3.061575 1.555269 2.570845 0.000000 2.957933 1.498004 3.917041 4.473510 4.467637 0.000000 1.272825 1.383907 1.544882 2.570634 2.573023 2.567389 0.000000 3.635508 3.665283 2.601387 1.545424 3.968790 4.792987 3.078365 0.000000 3.660132 3.643318 2.600708 3.968686 1.545368 4.776311 3.079336 5.197764 0.000000 4.429828 2.441320 4.856235 5.146363 5.130336 1.547671 3.787972 5.602383 5.566563 0.000000 3.132549 2.494485 4.535632 4.842628 5.477818 1.551443 3.134646 4.653010 5.903255 2.541002 0.000000 3.131039 2.495227 4.538055 5.484825 4.851928 1.551425 3.134608 5.908964 4.651147 2.540432 2.547609 0.000000 5.135735 4.851385 3.972400 2.569331 5.137891 5.878697 4.519650 1.543718 6.512221 6.420707 5.620419 7.161747 0.000000 5.162493 4.829793 3.972067 5.138351 2.569655 5.862128 4.522157 6.512499 1.543687 6.378789 7.154341 5.626045 7.700970 0.000000 2.489195 3.345496 1.107266 2.174475 2.173637 4.670602 2.109694 2.813980 2.814347 5.783138 5.112637 5.107486 4.240860 4.240208 0.000000 4.016277 2.844938 2.200494 1.111413 2.823458 4.164122 2.875721 2.180448 4.285210 4.516686 4.654511 5.338177 2.794403 5.290201 3.100129 0.000000 4.421710 4.075470 2.173936 1.109797 2.748061 5.520616 3.512060 2.178381 4.187564 6.121588 5.951134 6.463963 2.789643 5.169876 2.511625 1.772500 0.000000 4.430862 4.069613 2.173650 2.750443 1.109765 5.517333 3.513585 4.187682 2.178073 6.111146 6.457476 5.960509 5.170973 2.789403 2.508644 3.099704 2.460976 0.000000 4.032239 2.837432 2.200335 2.820286 1.111660 4.162083 2.880992 4.284301 2.181901 4.501787 5.327560 4.677927 5.286666 2.796826 3.099610 2.616832 3.090926 1.772114 0.000000 3.223364 1.022658 2.558979 2.848762 2.824760 2.159881 2.064980 3.717107 3.675192 2.464613 3.229427 3.229961 4.702989 4.657285 3.609314 2.306717 3.742647 3.727921 2.278839 0.000000 3.125842 3.145492 2.844152 2.181046 4.295613 4.018506 2.717825 1.107679 5.376158 4.902262 3.648401 5.185053 2.181445 6.765629 3.157633 2.538451 3.093944 4.762583 4.516124 3.398793 0.000000 3.624057 4.283343 2.815300 2.176326 4.237874 5.404932 3.375628 1.108054 5.288952 6.405367 5.197596 6.330005 2.184407 6.662423 2.573860 3.092801 2.533658 4.366447 4.798406 4.491912 1.770062 0.000000 3.645069 4.262479 2.813888 4.238403 2.175883 5.387427 3.373955 5.288242 1.108203 6.372108 6.327782 5.184979 6.662769 2.183877 2.573383 4.799727 4.369228 2.532665 3.093681 4.456237 5.523992 5.144773 0.000000 3.156809 3.118071 2.843883 4.294545 2.181571 3.996951 2.719360 5.376514 1.107872 4.858116 5.179469 3.643155 6.764700 2.182138 3.159591 4.513780 4.761641 3.094183 2.541065 3.349751 5.324949 5.526583 1.770092 0.000000 4.813164 2.705236 4.908436 4.853413 5.288729 2.205104 4.036518 5.212787 6.002832 1.106831 2.788432 3.514911 5.796121 6.839592 5.890444 4.080727 5.802371 6.158633 4.601391 2.475224 4.547056 6.134760 6.810407 5.452410 0.000000 5.135745 3.411763 5.873903 6.189071 6.176233 2.185124 4.686299 6.522090 6.491208 1.103535 2.787489 2.787155 7.305610 7.269306 6.746995 5.577691 7.189878 7.181552 5.567201 3.556475 5.725964 7.299760 7.269901 5.687879 1.785835 0.000000 4.811506 2.705326 4.909601 5.314016 4.837583 2.204519 4.035826 6.044770 5.166743 1.106808 3.514967 2.786596 6.892741 5.742970 5.886682 4.634589 6.177696 5.793850 4.072222 2.475890 5.500821 6.844632 6.089423 4.488849 1.799556 1.785997 0.000000 2.463123 2.745724 4.299673 4.743669 5.409191 2.189707 2.868053 4.394194 5.737984 3.500338 1.102170 2.798052 5.510667 7.111340 4.650636 4.811831 5.830665 6.360921 5.484430 3.649994 3.382865 4.716281 5.973395 5.039440 3.790149 3.806225 4.362258 0.000000 3.652627 2.756547 4.600658 4.539510 5.639214 2.199732 3.434489 4.179278 6.327961 2.767588 1.105590 3.514507 4.898131 7.581783 5.241518 4.243229 5.633674 6.516603 5.425672 3.245535 3.152878 4.862916 6.779500 5.749910 2.555647 3.111493 3.793368 1.795341 0.000000 4.036221 3.454131 5.606011 5.941010 6.471724 2.191748 4.162318 5.719527 6.779560 2.807996 1.105411 2.781047 6.613463 7.963627 6.166258 5.703574 7.049110 7.483680 6.268470 4.142011 4.684945 6.249292 7.219552 5.959538 3.164680 2.600564 3.822310 1.795221 1.793476 0.000000 3.642054 2.753176 4.596516 5.648593 4.543107 2.199905 3.426642 6.335374 4.159747 2.771689 3.514699 1.105566 7.596091 4.890028 5.223636 5.446765 6.524231 5.638460 4.270650 3.243213 5.758246 6.777555 4.827160 3.123694 3.796366 3.118601 2.558649 3.814056 4.368868 3.795264 0.000000 4.040257 3.454525 5.609254 6.477945 5.948387 2.191550 4.164673 6.787032 5.717517 2.802399 2.785575 1.105400 7.971533 6.616781 6.164640 6.275381 7.489214 7.056788 5.721885 4.140238 5.967633 7.225708 6.239167 4.680339 3.818432 2.594515 3.155521 3.147130 3.795806 2.561205 1.793549 0.000000 2.464785 2.750966 4.309184 5.414749 4.770211 2.189656 2.873640 5.732587 4.420919 3.500044 2.793412 1.102075 7.104926 5.547876 4.651506 5.492902 6.368918 5.854502 4.851576 3.655674 5.029113 5.965197 4.728904 3.413486 4.362684 3.803703 3.790901 2.591249 3.813013 3.132878 1.794853 1.795359 0.000000 5.804180 5.569243 4.284925 2.836908 5.265673 6.732843 5.139883 2.200226 6.681521 7.250953 6.614437 7.959635 1.106649 7.758141 4.450045 3.156779 2.602655 5.061433 5.474825 5.324458 3.109063 2.553575 6.777066 7.102079 6.635407 8.193085 7.607630 6.482149 5.939538 7.637353 8.294837 8.833854 7.877301 0.000000 5.500324 4.738284 4.300354 2.837940 5.308640 5.666443 4.726188 2.199178 6.746923 5.948926 5.467507 7.070752 1.106809 7.843270 4.810908 2.608201 3.153271 5.406305 5.222987 4.428815 2.549221 3.110649 7.067465 6.940286 5.185714 6.811939 6.410331 5.575854 4.629268 6.406072 7.473054 7.824895 7.183869 1.786144 0.000000 5.562051 5.521789 4.795278 3.532888 6.086384 6.383151 5.152426 2.201646 7.383067 6.988822 5.862419 7.664768 1.105333 8.648840 4.934007 3.811325 3.806534 6.164736 6.286773 5.507251 2.526620 2.530947 7.453914 7.567185 6.351579 7.777862 7.586886 5.667488 5.085213 6.777783 8.221300 8.394070 7.548825 1.786855 1.786593 0.000000 5.592419 5.498400 4.794598 6.086508 3.533089 6.364508 5.154996 7.382917 2.201617 6.941545 7.660463 5.864057 8.648530 1.105332 4.932729 6.289667 6.163691 3.805164 3.814840 5.459091 7.567557 7.453227 2.528954 2.528509 7.530494 7.736110 6.288371 7.562231 8.210683 8.388165 5.066872 6.778276 5.704639 8.737502 8.831430 9.554379 0.000000 5.825861 5.549476 4.282692 5.264722 2.835004 6.717623 5.140418 6.679432 2.199869 7.213741 7.950796 6.619727 7.756389 1.106663 4.447077 5.478417 5.058916 2.599952 3.155674 5.283580 7.100671 6.773423 2.553693 3.109427 7.558569 8.160668 6.590275 7.879258 8.279961 8.824935 5.933450 7.640547 6.515360 7.654941 7.944346 8.736016 1.786802 0.000000 5.528782 4.719118 4.302656 5.311316 2.840863 5.652311 4.731758 6.750308 2.199616 5.906052 7.061352 5.483225 7.845638 1.106809 4.812622 5.228945 5.405926 3.156376 2.613662 4.382594 6.945215 7.070065 3.110606 2.549522 6.350984 6.775432 5.133490 7.188735 7.451753 7.816592 4.639446 6.416901 5.622681 7.947807 7.831537 8.834065 1.786621 1.786071 0.000000 C12H25NO 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 0 174.13449999999995 AuxInfo=1/0/N:13,14,10,11,12,8,9,4,5,3,7,6,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:11.3,14.1/rA:39O1NCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s1s2s3;s4;s5;s6;s6;s6;s8;s9;s3;s4;s4;s5;s5;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5532341 0.5231712 0.3234626 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= 9045 NPrTT= 44325 LenC2= 8458 LenP2D= 27430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.14D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -601.004515767537 -601.019125519638 -0.014609752101 -601.283108734950 -0.263983215312 -600.235915886844 1.047192848107 -601.360718981423 -1.124803094579 -601.454596963819 -0.093877982396 -601.456114072136 -0.001517108316 -601.456875341107 -0.000761268971 -601.456883545962 -0.000008204855 -601.457098774842 -0.000215228880 -601.457098697765 0.000000077077 -601.457098938384 -0.000000240619 -601.457099055928 -0.000000117544 -601.457099063592 -0.000000007665 -601.457099064226 -0.000000000634 -601.457099064263 -0.000000000037 -601.457099064258 0.000000000005 -601.457099064 17 5.981834482678e+02 -3.358666286704e+03 1.178604496670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242957. IVT= 129532 IEndB= 129532 NGot= 402653184 MDV= 237894068 LenX= 237894068 LenY= 237857527 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= 18145 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168124652. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 7.50D-15 1.00D-09 XBig12= 1.52D+02 6.12D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 7.50D-15 1.00D-09 XBig12= 6.59D+01 2.85D+00. 117 vectors produced by pass 2 Test12= 7.50D-15 1.00D-09 XBig12= 3.34D-02 1.90D-02. 117 vectors produced by pass 3 Test12= 7.50D-15 1.00D-09 XBig12= 9.13D-06 2.88D-04. 46 vectors produced by pass 4 Test12= 7.50D-15 1.00D-09 XBig12= 3.89D-10 1.60D-06. 3 vectors produced by pass 5 Test12= 7.50D-15 1.00D-09 XBig12= 1.33D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 517 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.561 0.042 145.479 -0.002 -0.120 125.589 220.349 1.249 196.545 2.739 -0.553 241.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2309.400S Sat Nov 4 18:16:13 2017 -18.71726 -14.01467 -9.98430 -9.95157 -9.90305 -9.89642 -9.89614 -9.89412 -9.88779 -9.88737 -9.88063 -9.88033 -9.87526 -9.87524 -0.92900 -0.83566 -0.74316 -0.71265 -0.70218 -0.66237 -0.62517 -0.61225 -0.60559 -0.57207 -0.53945 -0.51977 -0.51288 -0.49971 -0.44339 -0.41592 -0.40784 -0.39842 -0.39685 -0.38854 -0.38021 -0.37075 -0.35706 -0.35230 -0.34841 -0.34295 -0.33098 -0.33067 -0.32238 -0.31876 -0.31346 -0.30975 -0.30093 -0.29323 -0.29176 -0.29107 -0.28643 -0.27940 -0.27766 -0.26339 -0.20703 -0.18306 -0.01316 0.04512 0.08283 0.08793 0.09218 0.09995 0.10908 0.11371 0.11624 0.12155 0.12702 0.12817 0.13684 0.13823 0.14894 0.15232 0.15638 0.16199 0.16312 0.17099 0.17214 0.17559 0.17851 0.18354 0.18559 0.18971 0.19710 0.19742 0.20623 0.20835 0.21642 0.22046 0.23004 0.23588 0.24300 0.24588 0.25300 0.25484 0.27053 0.27725 0.28021 0.28691 0.29024 0.29446 0.29914 0.30992 0.31594 0.32267 0.32746 0.34805 0.36782 0.36869 0.37270 0.37887 0.38026 0.38642 0.38790 0.39054 0.41097 0.42076 0.42282 0.43896 0.44263 0.48144 0.48251 0.49619 0.50377 0.52173 0.52583 0.56388 0.57114 0.57742 0.59386 0.61962 0.71511 0.71856 0.73417 0.74989 0.80730 0.83357 0.84375 0.85893 0.87912 0.88439 0.92752 0.94856 0.95654 0.95707 0.98500 0.99928 1.01635 1.01993 1.03339 1.04644 1.05578 1.05742 1.07706 1.08609 1.09174 1.09581 1.10611 1.13825 1.14632 1.14847 1.15620 1.17008 1.19285 1.19832 1.21345 1.22226 1.23534 1.23955 1.27412 1.28781 1.29436 1.35097 1.38220 1.51861 1.52856 1.77477 22.43692 22.51681 22.55679 22.56789 22.62058 22.63499 22.63635 22.64338 22.65106 22.67460 22.67479 22.70251 31.53101 41.60364 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.281591 -0.412530 -0.175523 -0.390739 -0.391686 0.322998 0.176575 -0.350672 -0.349448 -0.756855 -0.694401 -0.694338 -0.699875 -0.700014 0.232396 0.171228 0.198608 0.199033 0.170301 0.298530 0.217399 0.205202 0.205103 0.216525 0.217178 0.228625 0.217239 0.269973 0.202777 0.203160 0.202839 0.203086 0.269983 0.208286 0.206109 0.219945 0.219982 0.208415 0.206175 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 O N C C C C C C C C C C C C -0.281591 -0.114000 0.056874 -0.020903 -0.022352 0.322998 0.176575 0.071930 0.072180 -0.093813 -0.018491 -0.018429 -0.065535 -0.065442 0.00000 5.35091136e-02 2.60224553e-02 -1.44525373e+00 1.47560805e+02 4.19679363e-02 1.45478666e+02 -2.45159655e-03 -1.19951973e-01 1.25589367e+02 -6.4528 -0.0002 0.0006 0.0007 8.7334 11.8537 21.0901 39.7597 54.6494 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9103 39.7087 54.5300 70.3159 77.9234 93.3337 101.3625 120.5843 150.8683 193.6658 202.7591 217.2301 230.7001 237.5580 254.3757 259.4497 269.1969 294.1595 308.3041 336.8180 349.8697 403.5181 417.6393 442.9029 496.0020 512.4602 530.0813 572.1134 714.5561 737.4327 748.5596 765.1893 851.5774 853.9026 873.4413 886.9297 910.2223 912.8447 922.5428 942.2002 948.0047 1011.8717 1024.9543 1031.3069 1036.8496 1054.6796 1062.3871 1077.4911 1108.9615 1114.1035 1141.1860 1205.9463 1216.9912 1227.3115 1232.8541 1234.7394 1254.8028 1274.0459 1290.0477 1290.6453 1301.7253 1318.6326 1323.4091 1347.7556 1361.1296 1367.7652 1369.4932 1386.8328 1389.6579 1395.0307 1447.9115 1457.4499 1458.2161 1465.6872 1466.5510 1471.5364 1472.0690 1472.8037 1476.6795 1478.5264 1484.5336 1485.1587 1485.8589 1492.3842 1503.3134 1604.0618 2945.8536 2951.7579 2970.2946 2970.6319 2970.9310 2978.5993 2980.3407 2981.1564 2985.1291 2994.4049 2995.6148 3017.9629 3031.2645 3036.5881 3061.9805 3066.9396 3067.6272 3072.0714 3072.6534 3074.2103 3078.3671 3090.4829 3103.2205 3107.8389 3523.2256 3.2101 3.3806 2.8641 1.6349 1.5969 3.1431 4.9391 2.9398 3.1787 2.1071 1.0283 1.8089 1.3085 1.3758 2.0695 1.1493 1.0701 3.6940 2.8626 2.3467 3.3630 2.4660 2.6320 2.8155 3.0117 1.2756 3.1851 2.6650 1.6282 1.3070 1.9873 2.3429 2.0596 1.4380 2.1019 1.9763 1.6325 1.6867 1.6777 1.8143 1.2108 3.4871 1.6394 1.3885 1.5022 2.3317 1.8657 2.2609 1.7712 2.1662 2.7204 1.8963 1.4139 1.7853 2.4278 3.0330 1.2289 1.7882 1.0998 1.2293 1.5883 1.3439 1.3131 1.5456 1.5250 1.2127 1.2153 1.2146 1.2145 1.2217 1.0480 1.1042 1.2628 1.0533 1.0807 1.0607 1.0534 1.0681 1.0428 1.0425 1.0762 1.0869 1.0531 1.4009 1.0617 5.8903 1.0608 1.0601 1.0357 1.0361 1.0359 1.0607 1.0355 1.0606 1.0365 1.0918 1.0975 1.0922 1.1021 1.0997 1.1002 1.1011 1.1010 1.0991 1.0990 1.1001 1.0993 1.0978 1.1000 1.0993 1.0770 0.0007 0.0031 0.0050 0.0048 0.0057 0.0161 0.0299 0.0252 0.0426 0.0466 0.0249 0.0503 0.0410 0.0457 0.0789 0.0456 0.0457 0.1883 0.1603 0.1569 0.2425 0.2366 0.2705 0.3254 0.4365 0.1974 0.5273 0.5139 0.4898 0.4188 0.6561 0.8082 0.8800 0.6178 0.9448 0.9160 0.7969 0.8281 0.8413 0.9490 0.6411 2.1036 1.0147 0.8701 0.9515 1.5281 1.2406 1.5465 1.2834 1.5841 2.0873 1.6248 1.2338 1.5844 2.1741 2.7244 1.1400 1.7102 1.0784 1.2065 1.5857 1.3768 1.3550 1.6541 1.6647 1.3367 1.3429 1.3763 1.3819 1.4008 1.2945 1.3820 1.5820 1.3331 1.3694 1.3533 1.3450 1.3650 1.3397 1.3427 1.3975 1.4125 1.3698 1.8383 1.4137 8.9296 5.4238 5.4420 5.3837 5.3872 5.3873 5.5444 5.4194 5.5536 5.4416 5.7676 5.8025 5.8610 5.9665 5.9747 6.0774 6.1020 6.1042 6.1115 6.1135 6.1256 6.1380 6.1776 6.2409 6.2557 7.8766 1.9672 0.4536 0.0568 0.0080 0.0086 0.5579 11.2567 0.1326 1.4789 0.1960 0.0816 2.4332 0.5408 1.1604 0.3585 0.0689 0.0454 1.2145 4.3146 0.2618 0.8614 0.5746 2.5205 0.9296 35.0313 58.3042 4.9823 0.1188 1.9746 16.7647 0.9767 2.8927 5.9321 1.6897 3.8777 0.0969 3.2025 0.2070 4.0646 2.3290 0.6926 0.5418 0.6293 0.1140 0.5195 1.8317 10.7630 4.3459 11.9849 4.3438 2.0879 1.7577 0.1837 9.4628 85.9412 20.3988 1.9466 23.4987 0.1574 3.3468 17.0485 2.4894 2.3298 0.1654 0.2128 32.7114 39.4451 12.2846 12.4395 36.2368 0.7266 19.4858 119.9697 2.3737 1.5917 3.7601 0.4902 5.9741 11.4051 13.9257 6.4030 24.6721 7.1794 92.3315 24.3288 123.9240 4.3661 39.9861 45.3452 13.2548 56.2428 23.6890 38.4341 31.5430 22.9991 27.9066 2.6973 7.6692 1.6978 56.5494 24.4686 1.1053 189.6609 40.5969 44.5120 38.0646 31.6013 58.9766 1.8361 17.0256 6.5086 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.15 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 -0.02 -0.03 0.00 0.05 0.00 0.00 -0.02 0.00 0.01 0.00 0.07 -0.02 0.00 -0.08 -0.01 0.22 0.01 0.03 -0.06 -0.16 -0.02 -0.06 0.17 0.05 -0.01 0.12 -0.03 -0.02 -0.11 0.00 0.03 0.00 0.00 -0.04 0.03 0.01 -0.02 0.03 0.00 -0.01 -0.02 0.01 -0.05 -0.04 -0.01 0.19 0.00 0.01 -0.01 0.04 -0.02 0.04 0.08 -0.03 0.04 -0.07 -0.03 -0.01 -0.09 0.00 0.31 -0.11 -0.01 0.20 0.01 -0.04 0.30 0.13 0.04 -0.18 -0.17 0.03 0.02 -0.29 0.03 -0.08 -0.15 -0.05 0.01 0.29 -0.02 -0.09 0.16 -0.02 -0.19 0.17 0.06 0.00 0.15 0.09 -0.05 0.10 0.05 0.00 0.14 -0.05 0.00 -0.14 -0.03 -0.01 -0.10 -0.02 -0.05 -0.12 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.03 -0.04 -0.01 -0.03 -0.04 0.01 -0.01 0.08 0.00 0.00 -0.07 0.00 0.10 -0.05 -0.01 -0.10 -0.06 0.00 -0.01 0.07 0.00 -0.13 0.15 0.06 0.11 0.17 -0.05 0.20 -0.02 0.01 -0.17 -0.04 0.00 0.00 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