Gaussian 09 GINC-KIMIK2032 CBGUSER 000205809 EM64L-G09RevD.01 15-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 250.14609999999988 0 1 AuxInfo=1/0/N:18,14,19,15,11,9,10,17,12,13,16,8,5,6,7,4,1,2,3/E:(9,10)(14,15)(17,18)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:36O1O1O1O1NNNCCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s9;s8;s1s6s8;s2s7s8;s10;s11;s3s6s7;s4s5;s15;s17;s9;s9;s10;s11;s11;s14;s14;s14;s5;s6;s7;s15;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29556.inp" -scrdir="/scratch/" chk=000205809.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 000205809 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 14 14 14 15 15 17 18 18 19 19 19 12 13 16 17 10 17 28 12 16 29 13 16 30 9 11 12 13 10 20 21 14 22 15 23 24 25 26 27 18 31 19 32 33 34 35 36 1.21 1.2125 1.2092 1.2214 1.4873 1.3993 1.0155 1.4191 1.4194 1.0353 1.42 1.4259 1.0328 1.5425 1.5541 1.5384 1.5322 1.5453 1.1114 1.1127 1.5318 1.1291 1.501 1.1149 1.1127 1.0984 1.0953 1.0975 1.3307 1.096 1.5 1.0816 1.0806 1.1037 1.0979 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 17 12 12 16 13 13 16 9 9 9 11 11 12 8 8 8 10 10 20 5 5 5 9 9 14 8 8 8 15 15 23 1 1 6 2 2 7 10 10 10 25 25 26 11 11 18 3 3 6 4 4 5 15 15 32 17 17 17 34 34 35 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 17 28 28 16 29 29 16 30 30 11 12 13 12 13 13 10 20 21 20 21 21 9 14 22 14 22 22 15 23 24 23 24 24 6 8 8 7 8 8 25 26 27 26 27 27 18 31 31 6 7 7 5 19 19 32 33 33 34 35 36 35 36 36 121.4103 116.9085 121.5858 125.8705 117.3041 116.1186 126.1876 117.6126 116.1045 110.7934 108.5237 108.9649 105.463 107.6745 115.374 114.9532 108.8258 108.4012 110.3647 108.4016 105.45 110.4488 109.5651 108.0335 109.937 109.8333 108.9849 113.7457 108.4399 109.8192 110.4537 108.77 105.272 118.3549 123.6486 117.8897 117.6402 124.7218 117.588 111.0753 112.8546 111.0861 107.3525 106.7369 107.4419 122.9804 115.194 121.814 122.848 121.6063 115.5192 120.2468 124.2518 115.4827 122.9004 124.3262 112.773 109.901 113.0979 111.884 107.2134 106.682 107.7532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 28 28 28 10 10 28 28 16 16 29 29 12 12 29 29 16 16 30 30 13 13 30 30 11 11 11 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 11 11 13 13 9 9 11 11 12 12 8 8 8 20 20 20 21 21 21 5 5 5 9 9 9 22 22 22 8 8 23 23 24 24 11 11 31 31 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 15 15 15 15 17 17 17 17 17 17 10 10 10 10 10 10 17 17 17 17 12 12 12 12 16 16 16 16 13 13 13 13 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 9 14 22 9 14 22 4 19 4 19 1 8 1 8 3 7 3 7 2 8 2 8 3 6 3 6 10 20 21 10 20 21 10 20 21 15 23 24 15 23 24 15 23 24 1 6 1 6 1 6 2 7 2 7 2 7 5 14 22 5 14 22 5 14 22 25 26 27 25 26 27 25 26 27 18 31 18 31 18 31 32 33 32 33 34 35 36 34 35 36 -116.5262 122.2264 3.6196 66.972 -54.2755 -172.8822 5.9828 -175.5238 -177.6794 0.8141 -174.8731 8.7459 -4.9205 178.6985 179.5213 -2.3257 9.4635 -172.3835 174.3726 -8.0751 -1.9253 175.6271 -179.8524 1.9696 -3.5054 178.3166 169.3315 -66.3248 47.8825 53.9904 178.3341 -67.4585 -72.3811 51.9626 166.17 54.1363 -69.17 176.2913 171.3713 48.0649 -66.4738 -64.9322 171.7614 57.2227 47.4347 -136.3915 -71.3255 104.8484 169.9993 -13.8268 -46.8385 135.7998 73.3917 -103.9701 -169.1676 13.4706 66.6795 -172.2941 -52.3795 -56.85 64.1764 -175.909 -171.8717 -50.8454 69.0692 -56.1928 64.4237 -174.8367 -177.7486 -57.1321 63.6075 61.8227 -177.5609 -56.8212 -140.2894 40.9336 -18.0883 163.1347 96.9779 -81.7991 -178.3392 1.4006 0.3585 -179.9017 6.5495 126.3215 -111.7714 -171.876 -52.104 69.8031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 10189 LenP2D= 33426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.85D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00250 0.00285 0.00349 0.00391 0.00420 0.00655 0.00963 0.01110 0.01284 0.01363 0.01473 0.01567 0.01688 0.02095 0.02871 0.02987 0.03018 0.03260 0.03604 0.03839 0.04053 0.04215 0.04570 0.04641 0.04893 0.05453 0.05459 0.05589 0.05642 0.05968 0.06366 0.06497 0.07226 0.08638 0.09076 0.09580 0.12919 0.13091 0.14526 0.15214 0.15421 0.15586 0.15772 0.15883 0.15979 0.15997 0.16010 0.16057 0.16077 0.16147 0.16277 0.17205 0.17392 0.19418 0.21939 0.21983 0.22572 0.22827 0.23171 0.23594 0.24934 0.25036 0.25667 0.25973 0.26966 0.27900 0.28337 0.28564 0.29019 0.29369 0.31209 0.32092 0.32221 0.32257 0.32369 0.32430 0.32969 0.33355 0.33626 0.33869 0.33996 0.34066 0.34193 0.34208 0.34294 0.35852 0.35923 0.39161 0.39766 0.41644 0.42076 0.42451 0.42823 0.44842 0.45103 0.58975 0.61914 0.78218 0.95833 0.98962 0.99643 RFO step: Lambda=-9.70033175D-08. 1 2 3 0.00138581 0.00000129 0.00000000 0.00000115 0.00000023 0.00000023 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 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 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 2.37919 2.38265 2.37289 2.41383 2.80201 2.59964 1.93084 2.65266 2.65133 1.93666 2.65450 2.65921 1.93669 2.93328 3.02821 2.90599 2.90237 2.93744 2.08803 2.08920 2.91544 2.08653 2.85953 2.08952 2.09622 2.08692 2.09358 2.08482 2.56304 2.07684 2.87653 2.07055 2.07388 2.08818 2.08558 2.08263 2.14253 2.05765 2.08187 2.21325 2.04044 2.01577 2.21443 2.04132 2.00871 1.89696 1.94171 1.96683 1.82247 1.84648 1.97913 2.05724 1.88125 1.86463 1.91258 1.86603 1.87416 1.98468 1.89523 1.85970 1.91869 1.89790 1.90570 1.99035 1.86770 1.88873 1.92228 1.91506 1.87575 2.10413 2.14223 2.03122 2.09794 2.15939 2.02042 1.93425 1.94507 1.92331 1.89433 1.88536 1.87959 2.16227 2.03489 2.08581 2.14643 2.13845 1.99828 2.11818 2.13112 2.03362 2.11931 2.12611 2.03773 1.90346 1.97680 1.90355 1.89319 1.87820 1.90615 -1.49698 2.64429 0.59356 1.59319 -0.54873 -2.59946 0.04831 -3.11767 -3.04118 0.07604 -2.98872 0.26336 -0.03346 -3.06457 3.08178 -0.06874 0.12425 -3.02628 2.91831 -0.33102 -0.00523 3.02862 -3.04435 0.10613 -0.11730 3.03318 2.89415 -1.21436 0.79524 0.89694 3.07162 -1.20197 -1.34823 0.82645 2.83605 0.96451 -1.16571 3.10081 3.03830 0.90808 -1.10859 -1.15185 3.00111 0.98444 0.56461 -2.69011 -1.47852 1.54995 2.80319 -0.45152 -0.54804 2.70552 1.52250 -1.50712 -2.77360 0.47997 1.24221 -2.91200 -0.82654 -0.91685 1.21212 -2.98560 -2.94280 -0.81383 1.27163 -0.95269 1.15892 -3.03861 -3.13401 -1.02240 1.06325 1.06848 -3.10309 -1.01744 -2.18311 0.98136 -0.08320 3.08128 1.97827 -1.14044 -3.10422 0.02848 0.01386 -3.13662 1.29454 -2.87869 -0.75214 -1.82248 0.28748 2.41402 0.00004 0.00004 0.00000 -0.00007 -0.00002 0.00004 0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00006 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00004 -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 0.00006 -0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 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 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 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-0.00003 -0.00002 0.00022 -0.00030 0.00009 0.00000 -0.00004 0.00004 -0.00005 0.00030 -0.00024 0.00016 -0.00016 -0.00003 -0.00056 -0.00054 -0.00051 -0.00144 -0.00142 -0.00140 -0.00104 -0.00062 -0.00015 0.00028 -0.00063 -0.00058 -0.00065 -0.00060 -0.00041 0.00006 -0.00039 0.00007 0.00081 0.00131 -0.00019 0.00031 0.00002 -0.00045 0.00100 0.00053 0.00001 0.00010 0.00011 0.00028 0.00036 0.00038 0.00026 0.00034 0.00036 -0.00015 -0.00012 -0.00006 -0.00049 -0.00046 -0.00040 -0.00023 -0.00020 -0.00014 0.00151 0.00146 0.00163 0.00159 0.00139 0.00134 -0.00141 -0.00191 -0.00124 -0.00174 -0.00118 -0.00168 -0.00018 -0.00023 -0.00019 -0.00021 -0.00025 -0.00022 -0.00027 -0.00032 -0.00028 -0.00019 -0.00026 -0.00025 -0.00018 -0.00026 -0.00025 -0.00024 -0.00031 -0.00030 0.00035 0.00031 0.00034 0.00029 0.00023 0.00019 -0.00017 -0.00015 -0.00013 -0.00010 -0.00208 -0.00171 -0.00172 -0.00252 -0.00215 -0.00216 2.37922 2.38270 2.37289 2.41376 2.80194 2.59975 1.93086 2.65256 2.65126 1.93667 2.65454 2.65927 1.93671 2.93331 3.02843 2.90608 2.90246 2.93751 2.08804 2.08915 2.91543 2.08656 2.85956 2.08951 2.09619 2.08693 2.09360 2.08483 2.56307 2.07683 2.87646 2.07057 2.07390 2.08819 2.08559 2.08267 2.14254 2.05765 2.08182 2.21333 2.04042 2.01570 2.21459 2.04133 2.00871 1.89702 1.94144 1.96678 1.82233 1.84667 1.97934 2.05719 1.88124 1.86460 1.91267 1.86600 1.87419 1.98470 1.89518 1.85967 1.91868 1.89794 1.90571 1.99055 1.86763 1.88873 1.92220 1.91502 1.87573 2.10412 2.14207 2.03139 2.09778 2.15948 2.02054 1.93419 1.94507 1.92333 1.89431 1.88543 1.87959 2.16225 2.03490 2.08581 2.14648 2.13841 1.99826 2.11839 2.13082 2.03372 2.11931 2.12607 2.03778 1.90341 1.97710 1.90331 1.89336 1.87804 1.90612 -1.49754 2.64376 0.59305 1.59174 -0.55015 -2.60085 0.04726 -3.11828 -3.04132 0.07632 -2.98935 0.26278 -0.03411 -3.06517 3.08138 -0.06868 0.12386 -3.02620 2.91912 -0.32971 -0.00542 3.02893 -3.04433 0.10568 -0.11630 3.03371 2.89416 -1.21426 0.79535 0.89722 3.07198 -1.20159 -1.34798 0.82679 2.83640 0.96436 -1.16583 3.10075 3.03781 0.90761 -1.10899 -1.15208 3.00091 0.98431 0.56611 -2.68864 -1.47689 1.55154 2.80458 -0.45018 -0.54945 2.70361 1.52126 -1.50886 -2.77478 0.47828 1.24203 -2.91223 -0.82673 -0.91706 1.21187 -2.98582 -2.94307 -0.81415 1.27135 -0.95288 1.15867 -3.03886 -3.13420 -1.02265 1.06301 1.06824 -3.10340 -1.01774 -2.18276 0.98167 -0.08286 3.08157 1.97851 -1.14025 -3.10440 0.02833 0.01373 -3.13673 1.29246 -2.88040 -0.75386 -1.82499 0.28533 2.41187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000015 0.008103 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.242227e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 14 14 14 15 15 17 18 18 19 19 19 12 13 16 17 10 17 28 12 16 29 13 16 30 9 11 12 13 10 20 21 14 22 15 23 24 25 26 27 18 31 19 32 33 34 35 36 1.259 1.2608 1.2557 1.2773 1.4828 1.3757 1.0218 1.4037 1.403 1.0248 1.4047 1.4072 1.0249 1.5522 1.6025 1.5378 1.5359 1.5544 1.1049 1.1056 1.5428 1.1041 1.5132 1.1057 1.1093 1.1044 1.1079 1.1032 1.3563 1.099 1.5222 1.0957 1.0974 1.105 1.1036 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 17 12 12 16 13 13 16 9 9 9 11 11 12 8 8 8 10 10 20 5 5 5 9 9 14 8 8 8 15 15 23 1 1 6 2 2 7 10 10 10 25 25 26 11 11 18 3 3 6 4 4 5 15 15 32 17 17 17 34 34 35 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 17 28 28 16 29 29 16 30 30 11 12 13 12 13 13 10 20 21 20 21 21 9 14 22 14 22 22 15 23 24 23 24 24 6 8 8 7 8 8 25 26 27 26 27 27 18 31 31 6 7 7 5 19 19 32 33 33 34 35 36 35 36 36 122.758 117.8949 119.2826 126.8098 116.9083 115.4948 126.8775 116.9592 115.0905 108.6876 111.2515 112.6913 104.4196 105.7957 113.3957 117.8709 107.7878 106.8354 109.5827 106.9157 107.3814 113.7135 108.5886 106.5527 109.9326 108.7418 109.1886 114.0385 107.0113 108.2161 110.1387 109.7247 107.4728 120.5578 122.7408 116.3805 120.2031 123.7238 115.7616 110.8242 111.4446 110.1978 108.5374 108.0231 107.6925 123.8888 116.5904 119.508 122.9811 122.5239 114.4929 121.3625 122.104 116.5181 121.4275 121.8171 116.7536 109.0603 113.2622 109.0653 108.472 107.6132 109.2143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 17 28 28 28 10 10 28 28 16 16 29 29 12 12 29 29 16 16 30 30 13 13 30 30 11 11 11 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 11 11 13 13 9 9 11 11 12 12 8 8 8 20 20 20 21 21 21 5 5 5 9 9 9 22 22 22 8 8 23 23 24 24 11 11 31 31 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 15 15 15 15 17 17 17 17 17 10 10 10 10 10 10 17 17 17 17 12 12 12 12 16 16 16 16 13 13 13 13 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 9 14 22 9 14 22 4 19 4 19 1 8 1 8 3 7 3 7 2 8 2 8 3 6 3 6 10 20 21 10 20 21 10 20 21 15 23 24 15 23 24 15 23 24 1 6 1 6 1 6 2 7 2 7 2 7 5 14 22 5 14 22 5 14 22 25 26 27 25 26 27 25 26 27 18 31 18 31 18 31 32 33 32 33 34 35 36 34 35 -85.7706 151.5067 34.0086 91.2829 -31.4398 -148.9379 2.7677 -178.6291 -174.2466 4.3566 -171.241 15.0893 -1.9171 -175.5868 176.5732 -3.9387 7.119 -173.3929 167.2071 -18.9659 -0.2997 173.5273 -174.4284 6.0809 -6.7211 173.7882 165.8223 -69.5777 45.5639 51.3908 175.9908 -68.8676 -77.2481 47.3519 162.4935 55.2625 -66.7904 177.6632 174.0818 52.029 -63.5175 -65.9962 171.951 56.4045 32.3496 -154.1318 -84.713 88.8056 160.6112 -25.8702 -31.4003 155.0151 87.2331 -86.3515 -158.9153 27.5001 71.1734 -166.8453 -47.3573 -52.5318 69.4495 -171.0624 -168.6101 -46.6288 72.8593 -54.5853 66.4014 -174.0995 -179.5658 -58.579 60.92 61.2192 -177.7941 -58.295 -125.083 56.228 -4.7669 176.5441 113.3467 -65.3423 -177.8588 1.6317 0.7941 -179.7154 74.1718 -164.9369 -43.0946 -104.4201 16.4711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.14609999999988 AuxInfo=1/0/N:18,14,19,15,11,9,10,17,12,13,16,8,5,6,7,4,1,2,3/E:(9,10)(14,15)(17,18)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:36O1O1O1O1NNNCCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s9;s8;s1s6s8;s2s7s8;s10;s11;s3s6s7;s4s5;s15;s17;s9;s9;s10;s11;s11;s14;s14;s14;s5;s6;s7;s15;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.798930 0.000000 4.569725 4.555945 0.000000 3.991233 4.327047 3.761784 0.000000 4.306263 3.112118 5.069203 2.274113 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-59.8678 -3.7020 -9.0414 -16.9761 11.6433 16.8319 22.5488 -3.2907 4.6639 -2669.7789 -2388.8693 -1120.5229 -172.8219 25.0944 -210.6285 -11.0040 -74.8113 -26.1915 -758.0643 -595.4344 -440.7669 12.6670 -25.2631 -63.3726 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 0 250.14609999999988 AuxInfo=1/0/N:18,14,19,15,11,9,10,17,12,13,16,8,5,6,7,4,1,2,3/E:(9,10)(14,15)(17,18)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:36O1O1O1O1NNNCCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s9;s8;s1s6s8;s2s7s8;s10;s11;s3s6s7;s4s5;s15;s17;s9;s9;s10;s11;s11;s14;s14;s14;s5;s6;s7;s15;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.808915 0.000000 4.645045 4.634825 0.000000 3.617569 3.483463 3.924424 0.000000 4.242977 3.273413 5.893548 2.313690 0.000000 2.313565 4.089242 2.337366 3.055162 4.620425 0.000000 4.086563 2.311901 2.336016 3.022794 4.244330 2.363409 0.000000 2.458475 2.469585 4.210199 3.151071 3.285897 2.500702 2.491473 0.000000 2.891648 2.936365 5.612025 3.461289 2.543360 3.790658 3.804167 1.552227 0.000000 3.178900 3.653967 5.990007 2.847624 1.482761 4.216976 4.418091 2.661120 1.554429 0.000000 3.174872 3.234377 4.780398 4.709081 4.769522 3.234978 3.224835 1.602458 2.563442 4.004282 0.000000 1.259011 3.735783 3.647869 2.957137 3.833074 1.403728 2.833015 1.537781 2.550406 3.086900 2.481921 0.000000 3.731669 1.260842 3.648137 2.886134 3.295263 2.838810 1.404702 1.535868 2.570534 3.358765 2.503330 2.568915 0.000000 4.196911 4.872911 7.519659 4.258130 2.457068 5.646913 5.921065 3.966866 2.536052 1.542784 5.040142 4.411265 4.768757 0.000000 4.536905 3.215208 5.900652 5.615372 5.188089 4.636170 4.016287 2.614031 3.022231 4.559868 1.513198 3.871922 3.063609 5.356154 0.000000 3.628297 3.627819 1.255682 3.117318 4.849441 1.403025 1.407192 2.956774 4.362473 4.827780 3.647507 2.509777 2.515118 6.350440 4.800685 0.000000 4.380805 3.257266 4.983195 1.277344 1.375671 4.139490 3.636780 3.503582 3.355053 2.509677 5.074904 3.769549 3.117777 3.720597 5.684873 4.120486 0.000000 5.274888 4.432165 7.176399 6.766067 6.069729 5.764213 5.363891 3.720598 3.754419 5.272735 2.533387 4.865425 4.372802 5.744389 1.356305 6.077240 6.760839 0.000000 5.876398 3.848549 5.658245 2.452625 2.465651 5.347011 4.395120 4.808374 4.684909 3.869343 6.303737 5.182533 4.057064 4.851187 6.736124 5.015191 1.522192 7.840836 0.000000 3.964219 2.576274 6.159650 4.054844 2.750116 4.600626 4.080232 2.162918 1.104940 2.188258 2.841143 3.486846 2.693766 2.851898 2.722316 4.925840 3.676225 3.377867 4.763156 0.000000 2.759569 3.921040 6.244926 4.338270 3.448179 4.197786 4.619509 2.150744 1.105558 2.153732 2.620527 2.825645 3.473225 2.623980 3.091232 5.001220 4.334334 3.477811 5.715201 1.781290 0.000000 2.500520 4.243930 5.605593 2.529059 2.085802 3.706503 4.437625 2.823937 2.176765 1.104145 4.216693 2.651960 3.653976 2.172349 5.081961 4.518196 2.624648 5.843993 4.094541 3.086075 2.556749 0.000000 2.837291 4.233989 5.375417 5.213399 5.218864 3.524207 4.121095 2.197103 2.815489 4.181521 1.105725 2.594091 3.448332 5.021672 2.159752 4.270662 5.640156 2.653122 6.989951 3.290079 2.432314 4.257623 0.000000 3.561760 3.536269 4.129581 4.971464 5.458667 2.969464 2.905654 2.215781 3.514830 4.840795 1.109270 2.714361 2.678645 6.011898 2.157145 3.162114 5.515104 3.206182 6.662815 3.811162 3.665761 4.922299 1.785961 0.000000 4.804649 5.593370 8.000667 4.429768 2.675443 6.213094 6.550527 4.822148 3.506468 2.193438 6.026393 5.084081 5.502161 1.104353 6.412400 6.904389 3.810752 6.844399 4.772811 3.845402 3.666943 2.529538 6.016153 6.945597 0.000000 5.010027 4.800087 8.070723 4.882505 2.781531 6.309485 6.238431 4.312217 2.786911 2.203938 5.226946 5.069998 4.958883 1.107874 5.224163 6.873398 4.152541 5.490100 5.087333 2.658722 2.918573 3.104719 5.303261 6.251602 1.795808 0.000000 3.971527 5.511514 7.856519 4.909337 3.418277 5.782589 6.380014 4.172955 2.785132 2.184637 5.013260 4.452120 5.253767 1.103241 5.395647 6.672437 4.590576 5.601700 5.838299 3.252923 2.414317 2.500630 4.754840 6.017487 1.786243 1.785337 0.000000 5.173108 3.565000 6.744702 3.220392 1.021759 5.578584 4.948406 4.022993 3.096046 2.158745 5.382286 4.766939 3.908521 2.591463 5.546224 5.712670 2.076408 6.327143 2.599432 2.966499 3.956761 2.958099 5.868643 6.130032 2.709127 2.545631 3.669104 0.000000 2.513617 5.098201 2.533911 3.585295 5.321801 1.024835 3.277483 3.427863 4.597034 4.863796 4.069256 2.079146 3.855137 6.219608 5.530869 2.063145 4.778044 6.583300 5.969371 5.493905 4.880037 4.166070 4.163950 3.751850 6.692879 6.989728 6.266462 6.318648 0.000000 5.100047 2.509812 2.522964 3.542489 4.755921 3.274270 1.024854 3.419702 4.622356 5.171150 4.056375 3.851241 2.080584 6.654625 4.616553 2.062429 4.013837 5.970482 4.429659 4.734466 5.506283 5.267073 5.026012 3.662369 7.237178 6.886497 7.208752 5.340273 4.096242 0.000000 5.185346 2.595837 5.820788 5.559395 5.115957 4.921258 3.744602 2.927962 3.380120 4.798648 2.233020 4.329465 2.803975 5.675447 1.099016 4.784321 5.509157 2.125035 6.352907 2.844499 3.748937 5.422974 3.126092 2.619537 6.678376 5.438008 5.910916 5.367109 5.891255 4.129160 0.000000 6.322755 4.877422 8.010792 7.541732 6.659859 6.744610 6.086485 4.619303 4.528056 5.987389 3.532650 5.872511 5.062857 6.335912 2.142392 6.936537 7.404313 1.095688 8.356268 3.932405 4.323593 6.676880 3.746507 4.129746 7.424695 5.906968 6.254034 6.771042 7.601631 6.571339 2.469061 0.000000 5.081125 5.231812 7.545204 7.125991 6.463886 5.906779 5.931490 4.034966 3.988333 5.452782 2.797571 4.920584 4.984516 5.793239 2.147889 6.441371 7.209492 1.097448 8.415230 3.841243 3.415247 5.900861 2.455630 3.496954 6.891540 5.644445 5.442616 6.791453 6.609577 6.650101 3.114463 1.867487 0.000000 6.229341 3.373474 5.336802 2.865046 3.079399 5.369031 3.963653 4.815640 4.916189 4.425259 6.175180 5.349864 3.754143 5.520859 6.494823 4.772698 2.153305 7.663887 1.105016 4.854350 6.005602 4.739415 6.995353 6.417943 5.606471 5.640006 6.491249 3.170100 6.076384 3.773113 5.960687 8.113426 8.348212 0.000000 6.535697 4.348330 6.724909 3.357220 2.601178 6.272537 5.301507 5.419696 5.007473 4.075819 6.883574 5.935544 4.759465 4.739840 7.150219 6.018166 2.205007 8.144319 1.103642 4.935776 5.998264 4.474022 7.541280 7.364265 4.540933 4.814305 5.805278 2.311469 6.920682 5.338460 6.744753 8.565558 8.730844 1.792175 0.000000 6.245885 4.754904 5.703586 2.677432 3.278299 5.595253 4.874396 5.506200 5.498245 4.572776 7.038219 5.615029 4.789895 5.553249 7.618646 5.250604 2.151186 8.761455 1.102082 5.715251 6.484255 4.566194 7.680406 7.309799 5.333822 5.925635 6.492081 3.524172 6.062220 4.871009 7.275847 9.335473 9.288938 1.781192 1.798108 0.000000 0.4093896 0.3871696 0.2839880 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= 219 219 220 220 220 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 10186 LenP2D= 33247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.70D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 219 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -930.951156756300 -930.596121351754 0.355035404546 -931.327491033535 -0.731369681781 -931.489919358250 -0.162428324715 -931.497537392372 -0.007618034122 -931.501335461843 -0.003798069471 -931.501541958122 -0.000206496280 -931.501578055561 -0.000036097438 -931.501581563565 -0.000003508005 -931.501743312451 -0.000161748886 -931.501742833304 0.000000479147 -931.501743989538 -0.000001156234 -931.501744570004 -0.000000580466 -931.501744602085 -0.000000032081 -931.501744605054 -0.000000002970 -931.501744605484 -0.000000000429 -931.501744605491 -0.000000000007 -931.501744605516 -0.000000000025 -931.501744606 18 9.280032149124e+02 -5.341670018716e+03 1.899598001729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.62489608e-02 -1.25219233e+00 9.58958503e-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 8 8 8 8 7 7 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 -0.002269337 -0.036130564 -0.062698287 -0.004671857 -0.038151593 0.062927065 0.015227051 0.065190804 0.001659225 0.003290191 0.039518236 -0.058537220 0.002493060 0.004122738 -0.012170927 0.000453796 -0.003512651 0.014641542 -0.002011866 -0.004325390 -0.017152869 0.008861518 0.005485813 -0.001107109 -0.004338792 -0.012953742 -0.005191797 0.001012913 0.003284645 -0.001360518 -0.012860087 0.003130296 -0.010115280 0.004263868 0.043999923 0.050290263 0.008829229 0.046024901 -0.047186642 0.005592278 -0.002205475 -0.006132474 0.013810023 0.011788546 0.004871106 -0.015051355 -0.056838734 -0.001886294 -0.010851054 -0.040934161 0.044961077 -0.015807208 -0.017588029 0.002056369 0.010612836 0.011677055 0.010370487 0.001599722 0.003063248 -0.001585801 0.001580381 0.004043370 0.001416945 -0.000942930 -0.006379559 0.015130420 0.002814139 0.000650226 0.004841354 0.002926963 0.001011415 0.000598974 0.004058302 0.001906982 0.000044876 -0.003198454 -0.003250301 0.006763462 -0.003334665 -0.001485179 -0.003895681 0.000886477 -0.000845224 0.005989157 -0.002813208 -0.004120295 0.007568474 -0.001008643 -0.003215700 -0.006372738 -0.002540029 -0.001957880 0.002503265 -0.001579723 -0.004266573 0.010709815 -0.001581973 0.001814917 -0.013286862 -0.001460513 -0.001368842 -0.002266583 -0.004451637 -0.002820273 0.002912448 0.002460584 -0.004362950 0.000690755 0.065190804 0.019259568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -931.522952859515 -931.523460178559 -0.000507319044 -931.523455954671 0.000004223888 -931.523461026714 -0.000005072044 -931.523479219012 -0.000018192298 -931.523479377659 -0.000000158647 -931.523479408371 -0.000000030712 -931.523479617278 -0.000000208907 -931.523479651756 -0.000000034478 -931.523479652480 -0.000000000724 -931.523479652610 -0.000000000130 -931.523479652623 -0.000000000013 -931.523479652616 0.000000000007 -931.523479653 13 9.272026625625e+02 -5.322302566014e+03 1.890618530579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.768682 -18.764975 -18.763853 -18.735954 -14.062350 -14.060584 -14.032044 -10.060471 -10.035897 -10.033417 -10.006761 -9.958653 -9.948980 -9.930827 -9.918097 -9.910593 -9.906160 -9.904891 -9.901139 -1.003219 -0.978532 -0.974829 -0.949082 -0.889133 -0.853026 -0.850526 -0.774613 -0.724162 -0.703493 -0.667993 -0.638559 -0.628570 -0.609405 -0.604688 -0.566493 -0.541723 -0.531850 -0.522122 -0.502431 -0.460298 -0.455568 -0.446149 -0.432814 -0.429805 -0.416146 -0.402278 -0.399975 -0.395787 -0.391455 -0.379594 -0.378400 -0.370335 -0.369558 -0.365579 -0.352659 -0.347212 -0.341577 -0.336326 -0.329648 -0.325736 -0.315130 -0.312932 -0.298532 -0.263180 -0.256170 -0.253380 -0.245092 -0.238643 -0.221418 -0.218466 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2.817615 2.965861 2.887646 2.932230 2.723111 2.764677 2.812973 2.707090 2.722378 2.734246 2.715021 2.715968 2.752411 2.809959 2.754689 2.777885 2.801670 2.672341 3.047181 2.728245 2.915146 2.995412 3.093194 3.452902 3.483485 3.641978 3.843412 5.059999 5.148528 5.232145 5.320981 57.399437 57.402231 57.403924 57.398467 57.401225 57.410791 57.385796 57.400352 57.401256 57.390400 57.385659 57.395413 80.074663 80.075436 80.072991 105.846674 105.843375 105.840775 105.840768 9.272026625625D+02 PT10311.200S 2017-11-15T15:47:45.000+01:00 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 O O O O N N 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 -0.181639 -0.203333 -0.185364 -0.251182 -0.385754 -0.388937 -0.422733 0.128071 -0.481687 -0.032752 -0.563238 0.145729 0.185383 -0.743079 -0.016001 0.169531 0.257958 -0.632540 -0.815262 0.243745 0.234010 0.272424 0.257698 0.233339 0.238712 0.208693 0.231888 0.300299 0.361108 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76868 -18.76498 -18.76385 -18.73595 -14.06235 -14.06058 -14.03204 -10.06047 -10.03590 -10.03342 -10.00676 -9.95865 -9.94898 -9.93083 -9.91810 -9.91059 -9.90616 -9.90489 -9.90114 -1.00322 -0.97853 -0.97483 -0.94908 -0.88913 -0.85303 -0.85053 -0.77461 -0.72416 -0.70349 -0.66799 -0.63856 -0.62857 -0.60941 -0.60469 -0.56649 -0.54172 -0.53185 -0.52212 -0.50243 -0.46030 -0.45557 -0.44615 -0.43281 -0.42981 -0.41615 -0.40228 -0.39997 -0.39579 -0.39145 -0.37959 -0.37840 -0.37034 -0.36956 -0.36558 -0.35266 -0.34721 -0.34158 -0.33633 -0.32965 -0.32574 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149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13252 0.85914 0.97446 0.86184 1.01784 1.25871 1.09964 0.36368 0.40236 0.25444 1.13251 0.85913 0.97243 0.86852 1.01504 1.27698 1.08519 0.36548 0.41708 0.24118 1.13254 0.85917 0.97738 0.84960 1.04340 1.02459 1.30815 0.37930 0.21229 0.44179 1.13248 0.85923 0.96382 0.88818 1.11108 1.17362 1.10353 0.38732 0.35919 0.32857 1.15920 0.83110 0.82868 0.70399 1.10801 0.97841 1.01845 0.39660 0.10084 0.23126 1.15916 0.83103 0.82994 0.73254 1.15579 0.98068 0.99262 0.46045 0.05155 0.17179 1.15917 0.83102 0.82887 0.73916 1.15842 0.98145 0.98676 0.46778 0.06034 0.15997 1.17434 0.81382 0.72573 0.57478 0.86089 0.88986 0.84640 0.03277 0.02456 -0.03908 1.17428 0.81411 0.72191 0.68615 0.86450 0.85205 0.95094 0.05403 0.11575 0.16665 1.17435 0.81411 0.73089 0.56702 0.84482 0.89700 0.84804 0.03512 0.03529 0.11171 1.17432 0.81404 0.72469 0.69913 0.81156 0.92827 0.91486 0.08612 0.24339 0.15957 1.17457 0.81388 0.79215 0.25851 0.72343 0.84252 0.89842 0.14983 0.06291 0.09835 1.17457 0.81384 0.79142 0.27206 0.71513 0.84656 0.90257 0.16125 0.06442 0.08336 1.17423 0.81430 0.72262 0.72113 0.92481 0.86529 0.92393 0.23722 0.13849 0.23263 1.17447 0.81408 0.76159 0.44830 0.79839 0.86093 0.91557 0.14797 0.03992 0.05814 1.17447 0.81441 0.79758 0.12053 0.77500 0.87501 0.84983 0.14697 0.06120 0.21787 1.17457 0.81410 0.79777 0.21966 0.78592 0.84080 0.84630 0.10543 0.05056 0.07938 1.17446 0.81424 0.75498 0.60286 0.80564 0.86623 0.93393 0.22935 0.17146 0.24213 1.17419 0.81433 0.72615 0.71498 0.91199 0.93529 0.89278 0.20236 0.22633 0.18244 0.50843 0.25359 0.51003 0.28194 0.51078 0.20757 0.51000 0.23654 0.50977 0.25276 0.50933 0.25646 0.50980 0.28243 0.50930 0.25313 0.49624 0.20328 0.48095 0.15935 0.48200 0.16361 0.51300 0.22857 0.51249 0.26570 0.51277 0.26732 0.50309 0.23611 0.50995 0.27626 0.50387 0.23913 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 O O O O N N 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 -0.224636 -0.233555 -0.228198 -0.307012 -0.356549 -0.365572 -0.372936 0.095928 -0.400373 -0.058350 -0.555932 0.185428 0.174827 -0.754659 -0.019365 0.167126 0.285502 -0.595283 -0.780826 0.237979 0.208038 0.281655 0.253458 0.237466 0.234203 0.207769 0.237575 0.300475 0.359696 0.354393 0.258421 0.221809 0.219914 0.260797 0.213789 0.256995 0.00000 1.61315826e-01 -1.61247975e+00 8.21141844e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4100 -4.0985 2.0871 4.6176 -103.1622 -118.7368 -115.3668 -3.6878 7.4093 0.6397 9.2598 -6.3149 -2.9449 -3.6878 7.4093 0.6397 30.9567 -95.3974 -5.6756 7.5449 -22.0363 14.2572 10.2971 18.4977 2.8743 -1.5042 -2538.7014 -2665.4113 -1151.8718 -18.9341 -48.3546 0.8469 46.3635 -101.3937 -16.3410 -756.8131 -549.9786 -469.3688 -1.3300 -37.2697 -15.4646 0 -931.5234797 4.078E-9 2.039E-5 6.8844158,-4.6949489,-2.189467,-2.7417962,5.508615,0.4755852 C01 [X(C12H17N3O4)] 0.1613158 -1.6124798 0.8211418 @ -0.000007317 -0.000020581 -0.000031685 0.000006536 0.000006340 0.000044495 0.000019225 -0.000001948 0.000004214 0.000055165 -0.000009893 0.000065824 0.000015328 -0.000048221 -0.000012198 0.000023401 -0.000043777 0.000021258 0.000031869 0.000012311 0.000010931 0.000019809 0.000004068 0.000008249 0.000002537 -0.000010512 -0.000008881 0.000004404 0.000024200 0.000006194 -0.000022403 0.000002329 -0.000018622 0.000006390 0.000049072 0.000016938 -0.000014112 -0.000042006 -0.000018239 0.000005200 0.000004487 -0.000004564 -0.000015481 -0.000000159 0.000001149 -0.000058250 0.000025882 -0.000035902 -0.000062342 0.000064345 -0.000042065 -0.000004749 -0.000015318 0.000004589 -0.000012472 -0.000020741 -0.000017051 -0.000002921 0.000003129 -0.000001316 0.000011804 0.000010019 0.000006092 0.000003194 0.000000221 -0.000005909 -0.000004757 -0.000001987 0.000004161 -0.000002127 -0.000012898 -0.000000017 0.000009324 0.000005909 0.000001329 0.000003491 -0.000002319 0.000006093 0.000000009 0.000002031 -0.000000948 0.000008245 -0.000002199 0.000001496 -0.000000841 0.000006497 0.000004143 -0.000007101 0.000002091 0.000005988 -0.000005094 -0.000000683 -0.000002261 0.000003547 -0.000011157 0.000006366 -0.000000189 -0.000001284 -0.000015453 -0.000020958 0.000012966 -0.000008879 0.000016663 0.000005297 0.000014665 -0.000005030 0.000004490 -0.000010185 250.14609999999988 AuxInfo=1/0/N:18,14,19,15,11,9,10,17,12,13,16,8,5,6,7,4,1,2,3/E:(9,10)(14,15)(17,18)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:36O1O1O1O1NNNCCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s9;s8;s1s6s8;s2s7s8;s10;s11;s3s6s7;s4s5;s15;s17;s9;s9;s10;s11;s11;s14;s14;s14;s5;s6;s7;s15;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000205809 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H17N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14609999999988 0 1 AuxInfo=1/0/N:18,14,19,15,11,9,10,17,12,13,16,8,5,6,7,4,1,2,3/E:(9,10)(14,15)(17,18)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:36O1O1O1O1NNNCCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s9;s8;s1s6s8;s2s7s8;s10;s11;s3s6s7;s4s5;s15;s17;s9;s9;s10;s11;s11;s14;s14;s14;s5;s6;s7;s15;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30939.inp" -scrdir="/scratch/" chk=000205809-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 000205809 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000303 0.000068 0.061523 0.015945 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.245766e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1572.9578794473 224 524 224 71 71 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 36 36 36 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 0 250.14609999999988 AuxInfo=1/0/N:18,14,19,15,11,9,10,17,12,13,16,8,5,6,7,4,1,2,3/E:(9,10)(14,15)(17,18)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:36O1O1O1O1NNNCCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s9;s8;s1s6s8;s2s7s8;s10;s11;s3s6s7;s4s5;s15;s17;s9;s9;s10;s11;s11;s14;s14;s14;s5;s6;s7;s15;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.808914 0.000000 4.645045 4.634824 0.000000 3.617569 3.483462 3.924424 0.000000 4.242977 3.273413 5.893549 2.313689 0.000000 2.313564 4.089242 2.337367 3.055162 4.620426 0.000000 4.086563 2.311900 2.336016 3.022795 4.244330 2.363410 0.000000 2.458475 2.469584 4.210199 3.151070 3.285897 2.500701 2.491473 0.000000 2.891648 2.936366 5.612025 3.461289 2.543361 3.790658 3.804168 1.552227 0.000000 3.178900 3.653967 5.990006 2.847623 1.482761 4.216975 4.418091 2.661119 1.554429 0.000000 3.174872 3.234377 4.780397 4.709080 4.769522 3.234977 3.224835 1.602458 2.563441 4.004281 0.000000 1.259011 3.735783 3.647869 2.957137 3.833075 1.403727 2.833016 1.537782 2.550406 3.086900 2.481920 0.000000 3.731670 1.260841 3.648137 2.886134 3.295263 2.838810 1.404702 1.535868 2.570534 3.358765 2.503329 2.568916 0.000000 4.196911 4.872912 7.519660 4.258130 2.457070 5.646913 5.921066 3.966867 2.536052 1.542785 5.040142 4.411265 4.768758 0.000000 4.536905 3.215208 5.900652 5.615372 5.188089 4.636169 4.016287 2.614031 3.022230 4.559868 1.513198 3.871922 3.063608 5.356154 0.000000 3.628297 3.627818 1.255682 3.117318 4.849441 1.403025 1.407193 2.956774 4.362473 4.827779 3.647506 2.509776 2.515118 6.350441 4.800685 0.000000 4.380805 3.257266 4.983195 1.277344 1.375671 4.139490 3.636781 3.503582 3.355054 2.509677 5.074904 3.769549 3.117778 3.720598 5.684873 4.120486 0.000000 5.274889 4.432165 7.176399 6.766067 6.069730 5.764213 5.363892 3.720599 3.754419 5.272735 2.533388 4.865426 4.372802 5.744389 1.356305 6.077240 6.760840 0.000000 5.876398 3.848550 5.658246 2.452626 2.465650 5.347012 4.395120 4.808374 4.684910 3.869344 6.303737 5.182534 4.057065 4.851188 6.736123 5.015192 1.522193 7.840837 0.000000 3.964219 2.576274 6.159650 4.054843 2.750116 4.600626 4.080232 2.162918 1.104939 2.188257 2.841143 3.486847 2.693766 2.851898 2.722316 4.925840 3.676225 3.377867 4.763156 0.000000 2.759569 3.921040 6.244926 4.338269 3.448180 4.197785 4.619509 2.150744 1.105558 2.153731 2.620527 2.825645 3.473226 2.623979 3.091232 5.001220 4.334334 3.477811 5.715201 1.781290 0.000000 2.500520 4.243930 5.605594 2.529059 2.085803 3.706503 4.437626 2.823936 2.176765 1.104144 4.216693 2.651960 3.653976 2.172349 5.081960 4.518196 2.624648 5.843993 4.094542 3.086075 2.556748 0.000000 2.837291 4.233989 5.375416 5.213398 5.218864 3.524206 4.121095 2.197103 2.815489 4.181521 1.105725 2.594091 3.448332 5.021672 2.159752 4.270661 5.640156 2.653122 6.989952 3.290079 2.432314 4.257622 0.000000 3.561760 3.536268 4.129581 4.971463 5.458667 2.969463 2.905654 2.215781 3.514830 4.840794 1.109270 2.714361 2.678645 6.011898 2.157145 3.162114 5.515105 3.206183 6.662815 3.811162 3.665761 4.922299 1.785961 0.000000 4.804649 5.593370 8.000667 4.429768 2.675444 6.213095 6.550527 4.822148 3.506469 2.193439 6.026393 5.084082 5.502162 1.104353 6.412399 6.904389 3.810752 6.844399 4.772811 3.845402 3.666943 2.529539 6.016153 6.945597 0.000000 5.010027 4.800087 8.070723 4.882505 2.781531 6.309485 6.238431 4.312217 2.786911 2.203939 5.226946 5.069998 4.958883 1.107874 5.224163 6.873398 4.152541 5.490101 5.087333 2.658722 2.918573 3.104718 5.303262 6.251602 1.795808 0.000000 3.971527 5.511514 7.856519 4.909337 3.418277 5.782589 6.380014 4.172955 2.785132 2.184638 5.013260 4.452121 5.253768 1.103240 5.395647 6.672437 4.590576 5.601700 5.838299 3.252923 2.414317 2.500630 4.754841 6.017487 1.786243 1.785337 0.000000 5.173108 3.565000 6.744702 3.220391 1.021758 5.578584 4.948406 4.022992 3.096045 2.158745 5.382285 4.766939 3.908521 2.591463 5.546224 5.712670 2.076409 6.327143 2.599432 2.966499 3.956760 2.958099 5.868643 6.130031 2.709126 2.545630 3.669104 0.000000 2.513616 5.098201 2.533911 3.585295 5.321801 1.024835 3.277484 3.427864 4.597035 4.863796 4.069256 2.079145 3.855137 6.219609 5.530869 2.063145 4.778045 6.583301 5.969372 5.493905 4.880037 4.166070 4.163950 3.751850 6.692880 6.989728 6.266462 6.318648 0.000000 5.100048 2.509812 2.522964 3.542489 4.755922 3.274271 1.024854 3.419702 4.622357 5.171149 4.056375 3.851242 2.080584 6.654626 4.616553 2.062430 4.013837 5.970483 4.429659 4.734467 5.506284 5.267073 5.026012 3.662370 7.237178 6.886497 7.208752 5.340273 4.096243 0.000000 5.185346 2.595838 5.820789 5.559395 5.115957 4.921258 3.744602 2.927962 3.380121 4.798648 2.233021 4.329466 2.803975 5.675448 1.099016 4.784321 5.509157 2.125035 6.352908 2.844499 3.748937 5.422974 3.126093 2.619537 6.678377 5.438008 5.910917 5.367109 5.891256 4.129161 0.000000 6.322755 4.877422 8.010792 7.541732 6.659860 6.744610 6.086485 4.619303 4.528056 5.987389 3.532651 5.872512 5.062857 6.335912 2.142392 6.936537 7.404314 1.095688 8.356268 3.932405 4.323593 6.676880 3.746507 4.129746 7.424695 5.906969 6.254035 6.771042 7.601631 6.571339 2.469061 0.000000 5.081125 5.231811 7.545204 7.125990 6.463887 5.906779 5.931490 4.034966 3.988333 5.452782 2.797572 4.920584 4.984515 5.793239 2.147888 6.441370 7.209492 1.097447 8.415230 3.841243 3.415247 5.900860 2.455630 3.496954 6.891540 5.644445 5.442616 6.791453 6.609577 6.650101 3.114463 1.867486 0.000000 6.229341 3.373474 5.336802 2.865046 3.079398 5.369032 3.963652 4.815639 4.916189 4.425258 6.175179 5.349864 3.754143 5.520859 6.494822 4.772698 2.153304 7.663887 1.105016 4.854349 6.005602 4.739415 6.995352 6.417943 5.606471 5.640005 6.491248 3.170100 6.076385 3.773113 5.960687 8.113426 8.348212 0.000000 6.535696 4.348330 6.724909 3.357220 2.601177 6.272537 5.301507 5.419695 5.007473 4.075818 6.883573 5.935544 4.759465 4.739841 7.150219 6.018166 2.205007 8.144319 1.103642 4.935775 5.998263 4.474022 7.541280 7.364265 4.540933 4.814304 5.805278 2.311468 6.920682 5.338460 6.744753 8.565558 8.730844 1.792175 0.000000 6.245885 4.754904 5.703586 2.677432 3.278298 5.595253 4.874395 5.506199 5.498246 4.572776 7.038218 5.615029 4.789895 5.553250 7.618645 5.250605 2.151186 8.761456 1.102082 5.715250 6.484255 4.566195 7.680406 7.309799 5.333822 5.925635 6.492081 3.524172 6.062220 4.871008 7.275847 9.335473 9.288937 1.781192 1.798108 0.000000 C12H17N3O4 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 0 250.14609999999988 AuxInfo=1/0/N:18,14,19,15,11,9,10,17,12,13,16,8,5,6,7,4,1,2,3/E:(9,10)(14,15)(17,18)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:36O1O1O1O1NNNCCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s9;s8;s1s6s8;s2s7s8;s10;s11;s3s6s7;s4s5;s15;s17;s9;s9;s10;s11;s11;s14;s14;s14;s5;s6;s7;s15;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4093896 0.3871696 0.2839880 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= 11026 NPrTT= 56395 LenC2= 10186 LenP2D= 33247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.70D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -930.973496536868 -930.504646216160 0.468850320707 -931.358555706869 -0.853909490708 -931.502319361280 -0.143763654411 -931.513589570376 -0.011270209096 -931.522179755759 -0.008590185384 -931.523321325173 -0.001141569414 -931.523397173998 -0.000075848825 -931.523407294261 -0.000010120264 -931.523410683871 -0.000003389610 -931.523416286604 -0.000005602733 -931.523416291645 -0.000000005041 -931.523416568746 -0.000000277101 -931.523416691773 -0.000000123027 -931.523416726241 -0.000000034468 -931.523416728858 -0.000000002617 -931.523416729080 -0.000000000221 -931.523416729112 -0.000000000033 -931.523416729110 0.000000000003 -931.523416729 19 9.272029759277e+02 -5.322302964964e+03 1.890618692860e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238446. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 2.98D+02 8.00D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.58D+02 2.43D+00. 108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 3.75D-01 6.93D-02. 108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.97D-04 1.41D-03. 71 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.61D-08 1.56D-05. 9 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 3.36D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.10D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 515 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.277 -22.711 183.075 6.425 2.246 142.173 230.385 -56.327 361.619 20.083 14.720 284.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3181.300S 2017-11-15T16:01:10.000+01:00 -18.76867 -18.76498 -18.76385 -18.73594 -14.06236 -14.06058 -14.03204 -10.06048 -10.03589 -10.03342 -10.00675 -9.95865 -9.94897 -9.93083 -9.91810 -9.91059 -9.90616 -9.90489 -9.90113 -1.00322 -0.97853 -0.97483 -0.94908 -0.88913 -0.85303 -0.85052 -0.77461 -0.72416 -0.70349 -0.66799 -0.63856 -0.62857 -0.60941 -0.60469 -0.56649 -0.54172 -0.53185 -0.52212 -0.50243 -0.46030 -0.45556 -0.44615 -0.43281 -0.42980 -0.41615 -0.40228 -0.39997 -0.39579 -0.39145 -0.37959 -0.37840 -0.37034 -0.36956 -0.36557 -0.35266 -0.34721 -0.34157 -0.33632 -0.32965 -0.32573 -0.31513 -0.31293 -0.29853 -0.26318 -0.25617 -0.25338 -0.24509 -0.23864 -0.22141 -0.21846 -0.20907 -0.08821 -0.05381 -0.03626 -0.02836 0.00465 0.04575 0.05260 0.07347 0.07660 0.08646 0.09641 0.09886 0.10608 0.10986 0.11454 0.12602 0.12944 0.13410 0.13415 0.13836 0.14285 0.15047 0.15776 0.15924 0.16277 0.17156 0.17271 0.18176 0.18663 0.20258 0.20796 0.21437 0.21746 0.22512 0.23090 0.24276 0.24529 0.25439 0.26703 0.27181 0.28110 0.28726 0.29194 0.29879 0.30303 0.31047 0.32143 0.32404 0.33350 0.33787 0.34211 0.34539 0.35302 0.36995 0.37988 0.38146 0.40563 0.41044 0.41704 0.42559 0.43304 0.44022 0.44636 0.46208 0.46584 0.47523 0.48460 0.49529 0.50726 0.51863 0.52708 0.54151 0.54664 0.55216 0.56253 0.58036 0.58876 0.59937 0.62691 0.64240 0.65319 0.67462 0.67940 0.71558 0.71819 0.74657 0.75555 0.78423 0.79201 0.81316 0.82773 0.83922 0.84458 0.84727 0.86256 0.87391 0.87496 0.88061 0.88772 0.90287 0.91513 0.93048 0.96364 0.97693 0.98403 0.99377 1.02850 1.04537 1.05790 1.06067 1.07139 1.07916 1.09830 1.09992 1.12762 1.13926 1.15240 1.17388 1.18669 1.19767 1.21332 1.22300 1.26032 1.30692 1.31691 1.38059 1.44419 1.45597 1.47431 1.54068 1.62639 1.70229 1.77879 1.81416 22.33194 22.38526 22.41713 22.47135 22.50333 22.54049 22.61184 22.62258 22.64520 22.66276 22.68281 22.69143 31.46617 31.48330 31.49319 41.51567 41.54643 41.57225 41.59673 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 O O O O N N 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 -0.224565 -0.233757 -0.228172 -0.307125 -0.356753 -0.365495 -0.373057 0.096615 -0.400596 -0.058118 -0.556137 0.184999 0.175124 -0.754569 -0.019366 0.167029 0.285748 -0.595236 -0.780813 0.237999 0.208035 0.281602 0.253457 0.237464 0.234183 0.207743 0.237559 0.300484 0.359686 0.354384 0.258401 0.221803 0.219895 0.260764 0.213789 0.256994 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N C C C C C C C C C C C C -0.224565 -0.233757 -0.228172 -0.307125 -0.056269 -0.005809 -0.018673 0.096615 0.045438 0.223485 -0.065216 0.184999 0.175124 -0.075084 0.239034 0.167029 0.285748 -0.153538 -0.049265 0.00000 7.71077865e-02 -1.66369695e+00 -7.25470703e-01 1.56276584e+02 -2.27114854e+01 1.83075418e+02 6.42548870e+00 2.24633704e+00 1.42172738e+02 -10.3723 -6.1724 0.0004 0.0008 0.0009 7.0427 35.4198 46.1791 54.7659 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3809 46.1538 54.7285 68.6463 77.1967 82.4634 101.2684 111.6822 130.3193 152.1182 174.3361 178.3003 182.0543 211.9544 220.4462 246.8024 266.0499 295.6339 332.5021 361.7563 365.3563 387.8451 425.8784 451.7649 472.8319 491.4066 497.2684 554.6292 586.3612 593.0548 606.5491 619.3910 633.8133 642.4438 675.9591 724.9520 747.9825 762.1440 783.1130 835.7862 850.7428 893.7609 916.9707 919.8303 953.3501 960.5592 967.7255 989.0597 993.8487 1008.4383 1016.8813 1041.9802 1093.9358 1097.4737 1128.0095 1155.9711 1166.4406 1205.7021 1237.9211 1264.7193 1279.0384 1295.9782 1301.7355 1312.2893 1328.2069 1355.9144 1363.6487 1370.1705 1375.5667 1378.3065 1385.9412 1391.3934 1428.5694 1433.9851 1448.5106 1459.6459 1464.3812 1474.0915 1477.1695 1495.6783 1589.4392 1611.5158 1647.9278 1657.6011 1677.9675 2973.0134 2976.8290 2995.8554 3013.3640 3044.0038 3048.7309 3071.8305 3080.0294 3087.1293 3089.2739 3097.0338 3112.9571 3113.6793 3196.8544 3524.8792 3526.8650 3543.1585 4.3343 6.4475 3.3004 2.9074 1.6244 3.0329 3.1120 4.2100 3.9589 4.3995 4.6301 5.2029 4.3093 1.7450 2.1462 2.6989 3.3497 2.2977 3.3279 10.2237 3.8970 6.4396 2.3767 2.3894 2.7070 6.2319 4.3850 1.4556 4.6643 2.7927 2.6300 2.6996 3.2251 2.5397 2.3154 3.5608 2.1590 3.8539 2.1031 2.4743 2.0225 1.8713 2.9542 2.3281 1.3825 2.2682 2.2795 2.1217 2.9142 1.1873 1.7011 1.6579 2.2989 2.7595 2.7020 2.9418 2.7072 3.4878 1.3355 1.7173 1.4114 1.3140 1.3356 1.5537 2.4318 1.4773 1.3975 3.4866 1.8300 2.0519 1.2475 1.2166 1.1667 1.1097 1.0852 1.1059 1.0932 1.0829 1.0511 1.9552 5.6448 6.7408 7.9388 4.7020 5.5724 1.0614 1.0386 1.0365 1.0603 1.0857 1.0992 1.0989 1.0988 1.0604 1.0987 1.0994 1.0996 1.0941 1.1143 1.0758 1.0777 1.0780 0.0032 0.0081 0.0058 0.0081 0.0057 0.0122 0.0188 0.0309 0.0396 0.0600 0.0829 0.0975 0.0842 0.0462 0.0615 0.0969 0.1397 0.1183 0.2168 0.7883 0.3065 0.5707 0.2540 0.2873 0.3566 0.8866 0.6389 0.2638 0.9449 0.5787 0.5701 0.6102 0.7633 0.6176 0.6233 1.1026 0.7117 1.3190 0.7599 1.0183 0.8625 0.8807 1.4635 1.1606 0.7403 1.2331 1.2578 1.2229 1.6959 0.7114 1.0364 1.0605 1.6209 1.9583 2.0256 2.3161 2.1701 2.9873 1.2058 1.6184 1.3604 1.3002 1.3334 1.5765 2.5276 1.6002 1.5311 3.8566 2.0401 2.2966 1.4119 1.3877 1.4029 1.3445 1.3415 1.3882 1.3811 1.3864 1.3513 2.5771 8.4021 10.3141 12.7022 7.6119 9.2441 5.5273 5.4223 5.4811 5.6726 5.9274 6.0197 6.1092 6.1415 5.9545 6.1779 6.2132 6.2781 6.2496 6.7098 7.8756 7.8984 7.9732 0.5739 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