Gaussian 09 GINC-KIMIK2131 CBGUSER 000081080 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1473999999999 0 1 AuxInfo=1/0/N:17,15,18,16,5,6,7,8,9,10,13,14,11,12,3,4,1,2/E:(1,3)(2,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,3.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:40OOO1O1CCCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s1s3;s2s4;s11;s12;s13;s14;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17197.inp" -scrdir="/scratch/" chk=000081080.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000081080 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 9 11 10 12 11 12 6 7 19 20 8 21 22 9 23 24 10 25 26 27 28 29 30 13 14 15 17 16 18 31 32 33 34 35 36 37 38 39 40 1.4209 1.3655 1.421 1.3655 1.2229 1.223 1.5296 1.5271 1.0969 1.0968 1.5272 1.0968 1.0969 1.5222 1.0972 1.0973 1.5222 1.0971 1.0973 1.0963 1.0963 1.0964 1.0964 1.4895 1.4895 1.4981 1.341 1.4981 1.3411 1.0952 1.095 1.0947 1.0952 1.095 1.0947 1.0854 1.0852 1.0853 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 1 1 1 7 7 27 2 2 2 8 8 29 1 1 3 2 2 4 11 11 15 12 12 16 13 13 13 31 31 32 14 14 14 34 34 35 13 13 37 14 14 39 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 11 12 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 3 13 13 4 14 14 15 17 17 16 18 18 31 32 33 32 33 33 34 35 36 35 36 36 37 38 38 39 40 40 116.1049 116.1013 111.3422 109.4667 109.6508 109.6543 109.4902 107.142 111.3438 109.648 109.4615 109.4976 109.6466 107.1489 111.6608 110.2993 110.2307 109.4071 109.2257 105.8443 111.6496 110.2965 110.2327 109.4127 109.2251 105.8524 108.8594 109.3873 109.4705 110.0178 109.9899 109.1013 108.8536 109.3891 109.4642 110.0202 109.9949 109.1041 125.4746 109.9783 124.547 125.4761 109.9753 124.5486 120.3144 117.3193 122.3663 120.3158 117.321 122.3633 111.9843 110.2948 110.6116 107.5403 107.7187 108.5613 111.9821 110.2955 110.6139 107.5392 107.7191 108.561 120.9876 122.2178 116.7939 120.9915 122.2148 116.7929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 12 12 12 10 10 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 3 3 2 2 4 4 11 11 11 17 17 17 11 11 15 15 12 12 12 18 18 18 12 12 16 16 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 9 9 9 11 11 10 10 10 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 7 27 28 3 13 8 29 30 4 14 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 15 17 15 17 16 18 16 18 31 32 33 31 32 33 37 38 37 38 34 35 36 34 35 36 39 40 39 40 179.9985 -59.7576 59.7385 0.0047 -179.9511 179.9932 -59.7625 59.7344 0.0038 -179.9499 -178.6304 -57.2973 59.9749 59.9627 -178.7041 -61.432 -57.3058 64.0274 -178.7005 -178.2539 59.8685 -56.655 -56.9565 -178.834 64.6425 60.3278 -61.5498 -178.0732 -178.2946 59.8303 -56.7026 60.2846 -61.5905 -178.1233 -57.0078 -178.8829 64.5842 179.331 59.4774 -60.7304 -58.2786 -178.1322 61.66 57.1527 -62.7009 177.0913 179.344 59.4903 -60.7256 -58.2727 -178.1264 61.6577 57.171 -62.6827 177.1014 29.955 -150.051 -150.0014 29.9926 29.9546 -150.0488 -149.9996 29.997 172.9481 53.2246 -66.887 -7.0456 -126.7691 113.1194 179.981 0.2958 -0.0252 -179.7103 172.9469 53.2257 -66.8875 -7.0496 -126.7708 113.116 179.9763 0.2979 -0.0271 -179.7055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 8512 LenP2D= 26814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.64D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00375 0.00406 0.00407 0.00473 0.00473 0.00520 0.00791 0.00905 0.01411 0.01415 0.01422 0.01448 0.02148 0.02149 0.02849 0.02853 0.02869 0.02991 0.03550 0.03552 0.03698 0.03700 0.04842 0.04849 0.04916 0.04917 0.05374 0.05381 0.05432 0.05564 0.05814 0.06183 0.07130 0.07220 0.07261 0.07309 0.08192 0.08208 0.08345 0.08352 0.10882 0.11371 0.12087 0.12087 0.12209 0.12209 0.13619 0.13621 0.15640 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16009 0.16021 0.16088 0.21214 0.21896 0.21898 0.21908 0.21926 0.22528 0.23468 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25187 0.26010 0.29161 0.29478 0.29690 0.29939 0.30158 0.30400 0.32575 0.32730 0.33505 0.33972 0.33981 0.33994 0.34006 0.34010 0.34030 0.34036 0.34038 0.34085 0.34089 0.34090 0.34122 0.34171 0.34219 0.34244 0.34278 0.34280 0.34857 0.35349 0.35361 0.35375 0.35629 0.36025 0.39366 0.42320 0.50416 0.51851 0.56971 0.58781 0.90128 0.94078 RFO step: Lambda=-1.74121321D-07. 1 2 3 0.00180107 0.00000332 0.00000000 0.00000312 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.81820 2.64751 2.81819 2.64751 2.37506 2.37506 2.91955 2.92267 2.09692 2.09693 2.92267 2.09693 2.09692 2.88872 2.09216 2.09215 2.88872 2.09216 2.09215 2.09030 2.09034 2.09030 2.09034 2.83775 2.83775 2.86220 2.57343 2.86220 2.57344 2.08477 2.08755 2.08786 2.08477 2.08755 2.08786 2.06989 2.07016 2.06989 2.07016 2.01881 2.01881 1.96483 1.90651 1.90654 1.91313 1.91311 1.85655 1.96483 1.90654 1.90651 1.91311 1.91313 1.85655 1.94763 1.91802 1.91806 1.90602 1.90598 1.86626 1.94763 1.91802 1.91806 1.90602 1.90598 1.86626 1.87105 1.89369 1.89353 1.96014 1.95998 1.88355 1.87105 1.89369 1.89353 1.96014 1.95998 1.88355 2.13628 1.94054 2.20636 2.13628 1.94055 2.20636 2.07660 2.04398 2.16261 2.07660 2.04398 2.16261 1.93223 1.93810 1.93766 1.89878 1.89803 1.85688 1.93223 1.93810 1.93766 1.89878 1.89803 1.85688 2.11892 2.10261 2.06166 2.11892 2.10261 2.06166 -3.13851 -1.01780 1.02425 -0.00006 3.14137 -3.13853 -1.01783 1.02422 -0.00001 3.14132 -3.14148 -1.01195 1.01217 1.01217 -3.14149 -1.11737 -1.01195 1.11758 -3.14148 -3.14146 1.02468 -1.02445 -1.01568 -3.13272 1.10134 1.01592 -1.10113 3.13293 -3.14146 1.02469 -1.02445 1.01592 -1.10112 3.13293 -1.01567 -3.13271 1.10134 -3.14124 1.06356 -1.06314 -1.01724 -3.09562 1.06086 1.01793 -1.06045 3.09603 -3.14124 1.06356 -1.06314 -1.01724 -3.09562 1.06086 1.01793 -1.06045 3.09604 -0.00316 3.13893 3.13827 -0.00283 -0.00312 3.13897 3.13821 -0.00289 3.13665 1.02549 -1.03661 -0.00547 -2.11663 2.10446 -3.14156 0.00046 0.00055 -3.14062 3.13665 1.02548 -1.03661 -0.00547 -2.11664 2.10446 -3.14156 0.00046 0.00055 -3.14061 0.00007 0.00012 0.00007 0.00012 0.00008 0.00008 -0.00001 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 -0.00004 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00001 0.00004 -0.00006 0.00001 0.00004 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 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -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 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00024 0.00002 0.00024 0.00022 0.00022 -0.00009 -0.00006 0.00001 0.00000 -0.00006 0.00000 0.00001 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 0.00002 0.00000 0.00002 0.00000 -0.00010 -0.00010 0.00001 -0.00001 0.00001 -0.00001 -0.00009 0.00005 -0.00006 -0.00009 0.00005 -0.00006 -0.00004 -0.00002 -0.00004 -0.00002 0.00009 0.00009 -0.00001 0.00003 -0.00001 0.00003 0.00002 -0.00005 -0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00005 -0.00007 -0.00002 -0.00003 -0.00002 0.00004 0.00010 -0.00007 -0.00002 -0.00003 -0.00002 0.00004 0.00010 -0.00008 -0.00002 0.00000 0.00013 0.00014 -0.00018 -0.00008 -0.00002 0.00000 0.00013 0.00014 -0.00018 -0.00013 0.00004 0.00009 -0.00013 0.00005 0.00009 -0.00032 0.00007 0.00025 -0.00032 0.00007 0.00025 0.00015 -0.00024 -0.00001 -0.00006 0.00021 -0.00005 0.00015 -0.00024 -0.00001 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-0.00100 2.81827 2.64781 2.81827 2.64781 2.37526 2.37526 2.91950 2.92267 2.09693 2.09693 2.92267 2.09693 2.09693 2.88866 2.09212 2.09212 2.88866 2.09212 2.09212 2.09032 2.09035 2.09032 2.09035 2.83759 2.83759 2.86225 2.57340 2.86225 2.57340 2.08471 2.08766 2.08775 2.08471 2.08766 2.08775 2.06985 2.07015 2.06985 2.07015 2.01873 2.01873 1.96487 1.90655 1.90654 1.91312 1.91312 1.85646 1.96487 1.90654 1.90655 1.91312 1.91313 1.85646 1.94764 1.91800 1.91802 1.90600 1.90598 1.86634 1.94764 1.91800 1.91802 1.90600 1.90598 1.86634 1.87097 1.89365 1.89353 1.96027 1.96013 1.88338 1.87097 1.89365 1.89353 1.96027 1.96013 1.88338 2.13613 1.94061 2.20644 2.13613 1.94061 2.20644 2.07629 2.04401 2.16289 2.07629 2.04401 2.16289 1.93235 1.93785 1.93766 1.89860 1.89836 1.85686 1.93235 1.93785 1.93766 1.89860 1.89836 1.85686 2.11888 2.10253 2.06177 2.11888 2.10253 2.06177 -3.13913 -1.01833 1.02350 -0.00011 3.14138 -3.13915 -1.01836 1.02347 -0.00027 3.14155 -3.14154 -1.01197 1.01207 1.01207 -3.14154 -1.11750 -1.01197 1.11761 -3.14154 -3.14148 1.02470 -1.02449 -1.01563 -3.13263 1.10136 1.01586 -1.10114 3.13285 -3.14148 1.02470 -1.02449 1.01586 -1.10114 3.13285 -1.01563 -3.13263 1.10136 -3.14135 1.06347 -1.06321 -1.01739 -3.09576 1.06076 1.01787 -1.06050 3.09601 -3.14135 1.06347 -1.06320 -1.01738 -3.09575 1.06076 1.01787 -1.06049 3.09601 -0.00104 3.14063 3.14044 -0.00108 -0.00122 3.14045 3.14061 -0.00092 3.13969 1.02884 -1.03307 -0.00198 -2.11283 2.10844 -3.14133 -0.00010 0.00033 3.14157 3.13969 1.02883 -1.03308 -0.00198 -2.11284 2.10844 -3.14134 -0.00010 0.00033 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000020 0.008583 0.001801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.088582e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 9 11 10 12 11 12 6 7 19 20 8 21 22 9 23 24 10 25 26 27 28 29 30 13 14 15 17 16 18 31 32 33 34 35 36 37 38 39 40 1.4913 1.401 1.4913 1.401 1.2568 1.2568 1.545 1.5466 1.1096 1.1096 1.5466 1.1096 1.1096 1.5286 1.1071 1.1071 1.5286 1.1071 1.1071 1.1061 1.1062 1.1061 1.1062 1.5017 1.5017 1.5146 1.3618 1.5146 1.3618 1.1032 1.1047 1.1049 1.1032 1.1047 1.1049 1.0953 1.0955 1.0953 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 1 1 1 7 7 27 2 2 2 8 8 29 1 1 3 2 2 4 11 11 15 12 12 16 13 13 13 31 31 32 14 14 14 34 34 35 13 13 37 14 14 39 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 11 12 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 3 13 13 4 14 14 15 17 17 16 18 18 31 32 33 32 33 33 34 35 36 35 36 36 37 38 38 39 40 40 115.6691 115.669 112.5766 109.235 109.2367 109.6145 109.6132 106.3722 112.5766 109.2366 109.235 109.6132 109.6144 106.3723 111.5912 109.8947 109.8968 109.2072 109.2045 106.9287 111.5911 109.8947 109.8968 109.2072 109.2046 106.9287 107.2031 108.5003 108.4913 112.308 112.2986 107.9194 107.2031 108.5003 108.4913 112.3079 112.2987 107.9194 122.3998 111.1849 126.4153 122.3997 111.1851 126.4153 118.9803 117.1115 123.9082 118.9804 117.1114 123.9082 110.7086 111.0448 111.02 108.7921 108.7492 106.3914 110.7085 111.0447 111.02 108.7921 108.7492 106.3914 121.4049 120.4708 118.1243 121.405 120.4707 118.1243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 11 11 11 9 9 12 12 12 10 10 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 3 3 2 2 4 4 11 11 11 17 17 17 11 11 15 15 12 12 12 18 18 18 12 12 16 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 11 11 10 10 10 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 7 27 28 3 13 8 29 30 4 14 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 15 17 15 17 16 18 16 18 31 32 33 31 32 33 37 38 37 38 34 35 36 34 35 36 39 40 39 -179.8234 -58.3158 58.6853 -0.0036 179.9874 -179.8248 -58.3173 58.6838 -0.0008 179.9847 -179.9934 -57.9804 57.9931 57.9931 -179.9938 -64.0203 -57.9804 64.0327 -179.9938 -179.9925 58.7098 -58.6967 -58.1939 -179.4917 63.1019 58.2078 -63.09 179.5036 -179.9922 58.7101 -58.6964 58.208 -63.0896 179.5038 -58.1937 -179.4913 63.1021 -179.9796 60.9376 -60.9133 -58.2834 -177.3662 60.783 58.3233 -60.7594 177.3897 -179.9796 60.9376 -60.9132 -58.2835 -177.3662 60.7829 58.3234 -60.7594 177.3898 -0.1808 179.8472 179.8098 -0.1622 -0.1786 179.8495 179.8062 -0.1658 179.7168 58.756 -59.3932 -0.3132 -121.2741 120.5767 -179.998 0.0263 0.0316 180.0559 179.7166 58.7558 -59.3934 -0.3135 -121.2743 120.5765 -179.9979 0.0265 0.0317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,15,18,16,5,6,7,8,9,10,13,14,11,12,3,4,1,2/E:(1,3)(2,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,3.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:40OOO1O1CCCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s1s3;s2s4;s11;s12;s13;s14;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.618299 0.000000 2.301864 10.023456 0.000000 10.023110 2.301876 11.714749 0.000000 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0.86326 0.88827 0.93600 0.05556 0.13136 0.21400 1.17423 0.81418 0.72485 0.60651 0.86325 0.88827 0.93604 0.05558 0.13133 0.21402 1.17431 0.81415 0.74682 0.59590 0.76084 0.88289 0.98285 0.00066 0.09984 0.22485 1.17431 0.81415 0.74682 0.59597 0.76075 0.88289 0.98283 0.00067 0.09984 0.22487 1.17453 0.81391 0.80633 0.22606 0.85856 0.88779 0.74468 0.11140 0.07244 0.17148 1.17453 0.81391 0.80633 0.22602 0.85860 0.88777 0.74468 0.11139 0.07243 0.17149 1.17441 0.81400 0.76460 0.33847 0.89919 0.87703 0.81277 -0.03220 -0.12200 0.12026 1.17441 0.81400 0.76460 0.33850 0.89921 0.87705 0.81273 -0.03221 -0.12205 0.12032 1.17416 0.81429 0.72661 0.71562 0.94537 0.88210 0.92138 0.22486 0.15489 0.21164 1.17416 0.81429 0.72660 0.71563 0.94537 0.88209 0.92138 0.22486 0.15488 0.21165 1.17442 0.81414 0.75748 0.62224 0.91226 0.92017 0.79229 0.16138 0.27204 0.23894 1.17442 0.81414 0.75749 0.62217 0.91230 0.92021 0.79225 0.16139 0.27205 0.23897 0.51824 0.27909 0.51839 0.27784 0.51839 0.27784 0.51822 0.27913 0.51674 0.26727 0.51656 0.26713 0.51678 0.26719 0.51657 0.26709 0.51777 0.26105 0.51788 0.25746 0.51775 0.26107 0.51787 0.25745 0.51320 0.26432 0.51201 0.25520 0.50970 0.24426 0.51320 0.26431 0.51200 0.25523 0.50969 0.24428 0.51803 0.25337 0.51388 0.23138 0.51808 0.25327 0.51391 0.23135 0.0004 -0.0007 0.2383 0.2383 -114.3155 -117.4285 -106.1202 28.0935 0.0024 -0.0010 -1.6941 -4.8071 6.5012 28.0935 0.0024 -0.0010 -0.0139 -0.0038 1.3659 0.0120 -0.0006 -21.5049 0.0029 -0.0014 -1.0848 15.5736 -16057.7521 -807.1213 -238.6709 1139.1170 0.0412 49.3935 -0.0004 -0.0027 0.0013 -3292.5149 -2961.5361 -160.2169 -0.0374 0.0134 -63.9655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,15,18,16,5,6,7,8,9,10,13,14,11,12,3,4,1,2/E:(1,3)(2,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,3.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:40OOO1O1CCCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s1s3;s2s4;s11;s12;s13;s14;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.771624 0.000000 2.330106 10.151591 0.000000 10.151583 2.330105 11.833283 0.000000 3.826323 5.002340 5.198178 6.647239 0.000000 5.002339 3.826323 6.647243 5.198173 1.544957 0.000000 2.430903 6.354020 4.232819 7.740076 1.546611 2.571691 0.000000 6.354020 2.430903 7.740082 4.232816 2.571692 1.546611 3.952760 0.000000 1.491325 7.545525 2.735117 9.122543 2.543370 3.925940 1.528643 5.115046 0.000000 7.545523 1.491325 9.122547 2.735114 3.925939 2.543370 5.115045 1.528643 6.432462 0.000000 1.401000 9.981520 1.256829 11.469805 4.982043 6.284545 3.730784 7.550909 2.448866 8.821233 0.000000 9.981518 1.401000 11.469811 1.256829 6.284546 4.982042 7.550908 3.730785 8.821234 2.448865 11.235906 0.000000 2.395493 11.164073 2.464837 12.483669 6.217863 7.378065 4.813563 8.749056 3.773298 9.917394 1.501672 12.360095 0.000000 11.164076 2.395495 12.483682 2.464837 7.378069 6.217865 8.749059 4.813566 9.917399 3.773300 12.360100 1.501672 13.557599 0.000000 2.741872 11.091819 3.787959 12.154842 6.361419 7.266457 4.833793 8.747698 4.229701 9.740303 2.598661 12.183813 1.514610 13.479087 0.000000 11.091833 2.741879 12.154866 3.787960 7.266471 6.361429 8.747710 4.833804 9.740319 4.229708 12.183830 2.598663 13.479099 1.514610 13.570244 0.000000 3.640350 12.390121 2.875392 13.785566 7.403471 8.641677 6.070005 9.963118 4.886675 11.185043 2.444057 13.617851 1.361803 14.776546 2.539656 14.626096 0.000000 12.390121 3.640352 13.785576 2.875390 8.641680 7.403471 9.963118 6.070007 11.185046 4.886675 13.617853 2.444057 14.776542 1.361803 14.626079 2.539655 16.018522 0.000000 4.136623 5.113359 5.196615 6.911477 1.109644 2.178937 2.185297 2.796883 2.775833 4.215244 5.145057 6.436190 6.455557 7.416584 6.740575 7.170603 7.563419 8.710082 0.000000 4.136453 5.113165 5.199095 6.913341 1.109647 2.178960 2.185284 2.796809 2.775924 4.215289 5.146286 6.437128 6.456366 7.417233 6.741258 7.171161 7.564197 8.710720 1.776733 0.000000 5.113161 4.136454 6.913343 5.199090 2.178960 1.109647 2.796809 2.185284 4.215287 2.775926 6.437129 5.146280 7.417221 6.456373 7.171135 6.741278 8.710707 7.564204 3.093762 2.532771 0.000000 5.113359 4.136620 6.911481 5.196607 2.178937 1.109644 2.796882 2.185297 4.215245 2.775829 6.436187 5.145058 7.416585 6.455551 7.170598 6.740572 8.710086 7.563407 2.532635 3.093762 1.776734 0.000000 2.646474 6.554669 4.631468 7.751593 2.187026 2.812283 1.107122 4.252613 2.162409 5.245115 3.975288 7.670122 4.866730 8.929040 4.684997 9.035140 6.160282 10.092442 3.102178 2.542087 2.580807 3.134082 0.000000 2.646766 6.554796 4.628779 7.749857 2.187051 2.812211 1.107119 4.252648 2.162373 5.245027 3.973755 7.669291 4.865678 8.928477 4.683977 9.034705 6.159366 10.091857 2.542213 3.102186 3.133798 2.580810 1.779112 0.000000 6.554670 2.646476 7.751602 4.631465 2.812286 2.187026 4.252615 1.107122 5.245117 2.162409 7.670129 3.975282 8.929035 4.866742 9.035122 4.685025 10.092439 6.160295 3.134086 2.580810 2.542084 3.102178 4.453157 4.795504 0.000000 6.554795 2.646768 7.749862 4.628779 2.812209 2.187051 4.252646 1.107119 5.245027 2.162373 7.669289 3.973763 8.928479 4.865676 9.034700 4.683975 10.091864 6.159361 2.580808 3.133796 3.102186 2.542214 4.795501 4.453381 1.779113 0.000000 2.120017 7.684236 2.672822 9.376192 2.832686 4.270692 2.200902 5.295088 1.106140 6.673367 2.702210 8.993218 4.089317 10.012055 4.725122 9.737042 5.058925 11.303180 2.609695 3.160674 4.800476 4.457032 3.102684 2.538430 5.488687 5.190488 0.000000 2.119916 7.683805 2.677691 9.377377 2.832361 4.270495 2.200802 5.294742 1.106160 6.673159 2.704772 8.993630 4.090923 10.012226 4.726499 9.737078 5.060384 11.303386 3.160130 2.609420 4.457059 4.800275 2.538496 3.102603 5.190215 5.488080 1.788873 0.000000 7.684232 2.120016 9.376192 2.672822 4.270689 2.832684 5.295084 2.200902 6.673364 1.106140 8.993212 2.702220 10.012049 4.089309 9.737031 4.725113 11.303179 5.058912 4.457027 4.800475 3.160676 2.609690 5.488682 5.190484 3.102684 2.538429 6.851045 7.080635 0.000000 7.683803 2.119916 9.377381 2.677684 4.270496 2.832361 5.294742 2.200802 6.673159 1.106160 8.993632 2.704761 10.012216 4.090932 9.737053 4.726520 11.303376 5.060392 4.800275 4.457063 2.609421 3.160125 5.190213 5.488080 2.538496 3.102604 7.080638 6.850831 1.788873 0.000000 3.836091 12.137100 4.618912 13.123761 7.454468 8.317359 5.920704 9.813844 5.326480 10.764339 3.525720 13.200236 2.166303 14.517766 1.103215 14.642849 2.666243 15.644224 7.834615 7.833946 8.182767 8.183521 5.725803 5.726680 10.112191 10.112813 5.788771 5.788272 10.729641 10.728673 0.000000 2.691136 10.609216 4.094338 11.601890 6.008737 6.813021 4.487244 8.306940 4.080899 9.239245 2.889167 11.666892 2.171641 12.981788 1.104684 13.122225 3.268699 14.105036 6.555807 6.313151 6.567736 6.801428 4.101846 4.466718 8.536615 8.717942 4.804110 4.465316 9.298632 9.127525 1.795156 0.000000 2.702284 10.620502 4.096089 11.611826 6.020160 6.824667 4.499217 8.318321 4.091440 9.250565 2.893325 11.677503 2.171457 12.992458 1.104850 13.132844 3.264820 14.115628 6.322665 6.568094 6.814224 6.578103 4.480731 4.111991 8.730088 8.546826 4.472395 4.815739 9.138189 9.310375 1.794810 1.769144 0.000000 12.137117 3.836097 13.123790 4.618911 8.317376 7.454480 9.813859 5.920716 10.764358 5.326486 13.200256 3.525720 14.517782 2.166302 14.642851 1.103215 15.644245 2.666241 8.183524 8.182800 7.833970 7.834610 10.112214 10.112815 5.725837 5.726675 10.729653 10.728704 5.788756 5.788296 15.719689 14.200336 14.211593 0.000000 10.609260 2.691158 11.601940 4.094353 6.813062 6.008776 8.306982 4.487279 9.239288 4.080931 11.666941 2.889168 12.981829 2.171641 13.122253 1.104684 14.105079 3.268700 6.801458 6.567786 6.313200 6.555835 8.536665 8.717978 4.101896 4.466736 9.298670 9.127575 4.804128 4.465364 14.200360 12.632025 12.765363 1.795156 0.000000 10.620492 2.702278 11.611829 4.096079 6.824658 6.020148 8.318309 4.499208 9.250558 4.091427 11.677495 2.893329 12.992449 2.171457 13.132824 1.104850 14.115625 3.264818 6.578088 6.814229 6.568088 6.322639 8.730080 8.546805 4.480741 4.111973 9.138180 9.310378 4.472365 4.815737 14.211572 12.765312 12.652284 1.794810 1.769144 0.000000 4.539508 13.310294 3.970718 14.613245 8.354067 9.523831 6.960366 10.893384 5.873803 12.061801 3.465278 14.505687 2.146811 15.703370 2.796131 15.606346 1.095337 16.923270 8.549553 8.550149 9.538896 9.538429 6.973722 6.973014 11.053312 11.052880 6.081749 6.082920 12.139707 12.139768 2.463009 3.571327 3.565124 16.636967 15.095877 15.106467 0.000000 4.002855 12.553430 2.543662 14.095520 7.553833 8.903582 6.359844 10.124489 5.011953 11.432818 2.631105 13.832598 2.137193 14.915678 3.532056 14.654055 1.095481 16.193740 7.617084 7.618126 9.050203 9.049356 6.555117 6.553972 10.182602 10.181790 5.040838 5.042628 11.609668 11.610093 3.758082 4.184357 4.181003 15.638809 14.105930 14.116271 1.879120 0.000000 13.310298 4.539511 14.613260 3.970716 9.523837 8.354069 10.893387 6.960371 12.061808 5.873804 14.505694 3.465278 15.703371 2.146812 15.606332 2.796130 16.923275 1.095337 9.538424 9.538916 8.550163 8.549539 11.053321 11.052872 6.973743 6.973007 12.139709 12.139785 6.081732 6.082936 16.636950 15.095838 15.106470 2.463006 3.571328 3.565122 17.849393 17.056089 0.000000 12.553424 4.002854 14.095524 2.543659 8.903580 7.553829 10.124484 6.359843 11.432816 5.011950 13.832594 2.631104 14.915667 2.137193 14.654031 3.532056 16.193732 1.095481 9.049350 9.050208 7.618126 7.617070 10.182597 10.181781 6.555122 6.553968 11.609667 11.610095 5.040827 5.042629 15.638780 14.105880 14.116266 3.758079 4.184358 4.181001 17.056076 16.440233 1.879120 0.000000 1.7880534 0.0722458 0.0696843 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= 203 203 203 203 203 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 8435 LenP2D= 26499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.78D-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= 203 203 203 203 203 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -845.985023296144 -845.958588126281 0.026435169862 -846.266671584071 -0.308083457790 -846.296110701937 -0.029439117866 -846.451280685077 -0.155169983140 -846.456728886177 -0.005448201099 -846.457285142519 -0.000556256342 -846.457399384762 -0.000114242244 -846.457411858889 -0.000012474127 -846.457530113698 -0.000118254809 -846.457530278888 -0.000000165190 -846.457530215419 0.000000063469 -846.457530342622 -0.000000127203 -846.457530350075 -0.000000007453 -846.457530350245 -0.000000000170 -846.457530350304 -0.000000000059 -846.457530350 16 8.435421586570e+02 -4.369868166461e+03 1.483004634010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400094. IVT= 172294 IEndB= 172294 NGot= 4160749568 MDV= 3843044675 LenX= 3843044675 LenY= 3842994058 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. 1.63898465e-04 -2.94807206e-04 9.37492093e-02 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005258835 0.024245969 0.002193555 -0.005164297 -0.024211176 0.002179414 -0.004222683 -0.048185388 -0.003567053 0.004235669 0.048077060 -0.003559605 0.001854200 0.005977691 0.000380913 -0.001871475 -0.006007604 0.000332159 0.005524732 0.001469707 -0.000645559 -0.005484920 -0.001360509 -0.000674465 -0.030078514 -0.009904680 0.000384306 0.030034771 0.009863266 0.000376592 0.022453856 0.037589703 0.003012097 -0.022492938 -0.037460905 0.003009972 -0.000992949 0.004072169 0.002721342 0.000915089 -0.004062983 0.002690615 -0.002129564 0.003304954 0.001263877 0.002145246 -0.003314104 0.001284784 0.015000525 -0.005197539 -0.007309060 -0.014884593 0.005207036 -0.007270923 -0.000747373 -0.005231853 -0.005768473 -0.001045909 -0.005431967 0.005651765 0.001032077 0.005435969 0.005649667 0.000749790 0.005225812 -0.005738903 0.000207325 0.002926707 0.006313278 0.000100144 0.003276531 -0.006105817 -0.000220518 -0.002965547 0.006363895 -0.000094405 -0.003288797 -0.006112643 0.000063768 -0.006958545 -0.004092951 0.000412107 -0.007315222 0.003717004 -0.000069836 0.006933620 -0.004059462 -0.000403628 0.007305180 0.003702782 0.005678825 0.000762618 -0.001294588 -0.004542870 0.001502437 0.005943501 -0.006506755 0.003924217 -0.000282258 -0.005681676 -0.000766438 -0.001293138 0.004537424 -0.001506514 0.005919712 0.006496213 -0.003915268 -0.000277662 0.005941458 0.004115914 -0.000346763 -0.000593377 -0.006688973 -0.002167354 -0.006005306 -0.004167522 -0.000343133 0.000591534 0.006724973 -0.002181417 0.048185388 0.010734261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -846.477789194410 -846.477818287952 -0.000029093542 -846.477817819406 0.000000468546 -846.477818434751 -0.000000615345 -846.477818487523 -0.000000052773 -846.477818504261 -0.000000016737 -846.477818504640 -0.000000000379 -846.477818504667 -0.000000000028 -846.477818504664 0.000000000004 -846.477818505 9 8.423107003544e+02 -4.332975339791e+03 1.465524394001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400094. IVT= 172294 IEndB= 172294 NGot= 4160749568 MDV= 3843044675 LenX= 3843044675 LenY= 3842994058 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804412 -18.804412 -18.755258 -18.755258 -10.024825 -10.024825 -9.954767 -9.954764 -9.932603 -9.932602 -9.908971 -9.908971 -9.905779 -9.905697 -9.904613 -9.904613 -9.896272 -9.896272 -1.003615 -1.003615 -0.925170 -0.925167 -0.749873 -0.743515 -0.736891 -0.711411 -0.664682 -0.629467 -0.628395 -0.613844 -0.574909 -0.547485 -0.532663 -0.531749 -0.488727 -0.483700 -0.451764 -0.440612 -0.439796 -0.439467 -0.411643 -0.409444 -0.407553 -0.390667 -0.387310 -0.383141 -0.380146 -0.377260 -0.369359 -0.360227 -0.349730 -0.348256 -0.343799 -0.338512 -0.332916 -0.329883 -0.327666 -0.307679 -0.303228 -0.302599 -0.298312 -0.293737 -0.291111 -0.256018 -0.255782 -0.238026 -0.238023 -0.225530 -0.224893 -0.084906 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2.996707 2.398979 2.809939 2.996343 2.615624 2.546537 2.542874 2.498147 2.847465 2.727068 2.766552 2.710734 2.664356 2.559276 2.530800 2.548164 2.680611 2.606755 2.654535 2.708155 2.680916 2.840638 2.837517 3.077889 3.044569 2.899469 2.936639 5.060201 5.045400 5.313792 5.344319 57.409442 57.409971 57.412370 57.406817 57.391112 57.392052 57.406123 57.397717 57.397545 57.396314 57.381928 57.370624 57.391835 57.391298 105.849629 105.849752 105.840633 105.840584 8.423107003544D+02 PT2243.700S 2017-06-11T15:52:27.000+02:00 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 37 38 39 40 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.228541 -0.228532 -0.216962 -0.217046 -0.382405 -0.382354 -0.408230 -0.408270 -0.283124 -0.283113 0.132834 0.132860 0.353472 0.353445 -0.770921 -0.770919 -0.665353 -0.665391 0.202675 0.203769 0.203766 0.202646 0.215988 0.216307 0.216027 0.216336 0.221176 0.224659 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80441 -18.80441 -18.75526 -18.75526 -10.02482 -10.02482 -9.95477 -9.95476 -9.93260 -9.93260 -9.90897 -9.90897 -9.90578 -9.90570 -9.90461 -9.90461 -9.89627 -9.89627 -1.00362 -1.00361 -0.92517 -0.92517 -0.74987 -0.74352 -0.73689 -0.71141 -0.66468 -0.62947 -0.62839 -0.61384 -0.57491 -0.54748 -0.53266 -0.53175 -0.48873 -0.48370 -0.45176 -0.44061 -0.43980 -0.43947 -0.41164 -0.40944 -0.40755 -0.39067 -0.38731 -0.38314 -0.38015 -0.37726 -0.36936 -0.36023 -0.34973 -0.34826 -0.34380 -0.33851 -0.33292 -0.32988 -0.32767 -0.30768 -0.30323 -0.30260 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13241 0.85926 0.95100 0.90376 0.97595 1.18471 1.25192 0.16130 0.38591 0.46696 1.13241 0.85926 0.95100 0.90376 0.97595 1.18471 1.25192 0.16130 0.38591 0.46696 1.13253 0.85916 0.97580 0.85545 1.30617 1.04658 1.02310 0.45174 0.21498 0.38520 1.13253 0.85916 0.97580 0.85545 1.30617 1.04658 1.02310 0.45174 0.21498 0.38520 1.17430 0.81425 0.72270 0.62313 0.85302 0.88060 0.92129 0.05204 0.13764 0.19448 1.17430 0.81425 0.72270 0.62313 0.85302 0.88060 0.92129 0.05204 0.13764 0.19448 1.17427 0.81421 0.72418 0.61890 0.85419 0.88275 0.93280 0.05515 0.12816 0.20867 1.17427 0.81421 0.72418 0.61890 0.85419 0.88275 0.93280 0.05515 0.12816 0.20867 1.17443 0.81413 0.74738 0.62171 0.73488 0.86662 0.97574 0.01774 0.09991 0.22775 1.17443 0.81413 0.74738 0.62171 0.73488 0.86662 0.97574 0.01774 0.09991 0.22775 1.17464 0.81391 0.80686 0.25966 0.84300 0.86853 0.73149 0.09950 0.06807 0.17282 1.17464 0.81391 0.80686 0.25967 0.84300 0.86853 0.73149 0.09950 0.06807 0.17282 1.17446 0.81404 0.76412 0.36253 0.90564 0.89346 0.76481 -0.05525 -0.18357 0.21783 1.17446 0.81404 0.76412 0.36253 0.90564 0.89346 0.76481 -0.05525 -0.18357 0.21783 1.17420 0.81431 0.72490 0.72498 0.93953 0.85856 0.93200 0.21556 0.13846 0.23265 1.17420 0.81431 0.72490 0.72498 0.93953 0.85856 0.93200 0.21556 0.13846 0.23265 1.17446 0.81417 0.75827 0.63901 0.93351 0.96086 0.70606 0.14578 0.25292 0.24774 1.17446 0.81417 0.75827 0.63901 0.93351 0.96086 0.70606 0.14579 0.25292 0.24774 0.51313 0.28912 0.51313 0.28915 0.51313 0.28915 0.51313 0.28912 0.51199 0.27531 0.51199 0.27532 0.51199 0.27531 0.51199 0.27532 0.51247 0.25944 0.51250 0.25957 0.51247 0.25944 0.51250 0.25957 0.51026 0.27487 0.50649 0.25346 0.50646 0.25376 0.51026 0.27487 0.50649 0.25346 0.50646 0.25376 0.51288 0.25851 0.50732 0.23748 0.51288 0.25851 0.50732 0.23748 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.273189 -0.273189 -0.250721 -0.250722 -0.373438 -0.373438 -0.393279 -0.393279 -0.280283 -0.280283 0.161516 0.161516 0.341915 0.341915 -0.755134 -0.755134 -0.632791 -0.632791 0.197749 0.197718 0.197718 0.197749 0.212705 0.212696 0.212705 0.212696 0.228090 0.227931 0.228090 0.227931 0.214870 0.240054 0.239783 0.214870 0.240053 0.239784 0.228607 0.255202 0.228607 0.255202 0.00000 -7.58873731e-06 2.64669121e-08 2.99326034e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0076 0.0076 -107.5128 -116.4504 -108.6928 27.4744 0.0006 0.0000 3.3725 -5.5651 2.1926 27.4744 0.0006 0.0000 -0.0001 0.0053 -14.2727 0.0000 0.0017 -4.5091 0.0008 0.0016 -5.0149 0.9461 -15695.7443 -884.7996 -161.1733 1010.0530 0.0288 59.8468 -0.0074 -0.0155 -0.0061 -3355.8317 -3211.8020 -156.7079 0.0019 -0.0015 -37.1373 0 -846.4778185 3.584E-9 3.195E-5 2.5073841,-4.1374938,1.6301097,20.4265662,0.0004407,-0.0000061 C01 [X(C14H22O4)] -0.0000076 0. 0.0029933 @ -0.000045364 0.000109862 -0.000012438 0.000045027 -0.000110346 -0.000009142 -0.000001432 -0.000084056 0.000020841 0.000001243 0.000083748 0.000025427 -0.000013856 0.000014951 0.000000317 0.000013708 -0.000015139 0.000000203 0.000025877 0.000014735 0.000000814 -0.000025808 -0.000014487 0.000001027 -0.000095448 -0.000041714 0.000008793 0.000095607 0.000041702 0.000008890 0.000119361 0.000058222 -0.000033816 -0.000119143 -0.000057514 -0.000045617 0.000021322 -0.000039892 0.000002916 -0.000021551 0.000039925 0.000006328 -0.000006066 0.000025092 -0.000039519 0.000006270 -0.000024889 -0.000039382 0.000004850 -0.000011863 -0.000017259 -0.000004654 0.000011952 -0.000017118 0.000001683 -0.000003752 0.000004665 0.000000394 -0.000002486 -0.000005103 -0.000000403 0.000002548 -0.000005083 -0.000001641 0.000003801 0.000004654 -0.000003184 -0.000009348 -0.000004784 -0.000002919 -0.000007904 0.000004619 0.000003185 0.000009262 -0.000004853 0.000002888 0.000007837 0.000004613 0.000009708 -0.000003845 0.000004672 0.000012379 -0.000005893 -0.000009844 -0.000009874 0.000003829 0.000004672 -0.000012255 0.000005928 -0.000009844 -0.000017512 -0.000006840 0.000006899 0.000005616 0.000000571 0.000025084 -0.000006783 -0.000017854 0.000023394 0.000017564 0.000006717 0.000006967 -0.000005581 -0.000000714 0.000025204 0.000006756 0.000017938 0.000023409 -0.000013162 -0.000000740 0.000002993 -0.000007666 -0.000000226 0.000016778 0.000013226 0.000000718 0.000002607 0.000007637 0.000000166 0.000017016 232.1473999999999 AuxInfo=1/0/N:17,15,18,16,5,6,7,8,9,10,13,14,11,12,3,4,1,2/E:(1,3)(2,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,3.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:40OOO1O1CCCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s1s3;s2s4;s11;s12;s13;s14;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000081080 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:17,15,18,16,5,6,7,8,9,10,13,14,11,12,3,4,1,2/E:(1,3)(2,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,3.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:40OOO1O1CCCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s1s3;s2s4;s11;s12;s13;s14;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2403.inp" -scrdir="/scratch/" chk=000081080-Freq.chk nprocshared=8 mem=31GB #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 000081080 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000121 0.000032 0.014616 0.004054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.613908e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1178.6624273326 224 520 224 69 69 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,15,18,16,5,6,7,8,9,10,13,14,11,12,3,4,1,2/E:(1,3)(2,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,3.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:40OOO1O1CCCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s1s3;s2s4;s11;s12;s13;s14;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.771625 0.000000 2.330106 10.151591 0.000000 10.151583 2.330105 11.833283 0.000000 3.826323 5.002340 5.198178 6.647239 0.000000 5.002339 3.826322 6.647243 5.198173 1.544957 0.000000 2.430904 6.354019 4.232819 7.740075 1.546611 2.571691 0.000000 6.354020 2.430904 7.740081 4.232816 2.571692 1.546610 3.952760 0.000000 1.491325 7.545525 2.735117 9.122543 2.543370 3.925940 1.528644 5.115046 0.000000 7.545524 1.491324 9.122547 2.735114 3.925940 2.543369 5.115045 1.528644 6.432462 0.000000 1.400999 9.981520 1.256829 11.469805 4.982043 6.284545 3.730784 7.550909 2.448866 8.821233 0.000000 9.981519 1.401000 11.469811 1.256830 6.284546 4.982042 7.550908 3.730785 8.821234 2.448866 11.235906 0.000000 2.395493 11.164074 2.464837 12.483669 6.217863 7.378065 4.813563 8.749056 3.773299 9.917394 1.501672 12.360095 0.000000 11.164077 2.395496 12.483682 2.464837 7.378069 6.217865 8.749059 4.813567 9.917399 3.773300 12.360100 1.501672 13.557599 0.000000 2.741871 11.091818 3.787958 12.154841 6.361418 7.266457 4.833793 8.747697 4.229701 9.740303 2.598661 12.183813 1.514609 13.479087 0.000000 11.091833 2.741878 12.154865 3.787960 7.266471 6.361429 8.747710 4.833804 9.740318 4.229708 12.183830 2.598663 13.479099 1.514610 13.570243 0.000000 3.640349 12.390120 2.875391 13.785565 7.403471 8.641677 6.070005 9.963117 4.886675 11.185043 2.444057 13.617851 1.361803 14.776545 2.539656 14.626095 0.000000 12.390121 3.640352 13.785576 2.875390 8.641680 7.403471 9.963118 6.070007 11.185047 4.886675 13.617853 2.444056 14.776542 1.361803 14.626079 2.539656 16.018521 0.000000 4.136623 5.113360 5.196614 6.911478 1.109644 2.178937 2.185297 2.796883 2.775832 4.215244 5.145057 6.436191 6.455557 7.416585 6.740574 7.170603 7.563418 8.710083 0.000000 4.136453 5.113165 5.199094 6.913341 1.109647 2.178961 2.185283 2.796809 2.775924 4.215289 5.146285 6.437129 6.456366 7.417234 6.741258 7.171161 7.564196 8.710720 1.776734 0.000000 5.113162 4.136453 6.913342 5.199090 2.178961 1.109647 2.796808 2.185283 4.215287 2.775926 6.437129 5.146280 7.417222 6.456373 7.171135 6.741277 8.710707 7.564204 3.093763 2.532771 0.000000 5.113359 4.136620 6.911482 5.196606 2.178937 1.109644 2.796882 2.185297 4.215245 2.775829 6.436187 5.145058 7.416585 6.455551 7.170598 6.740572 8.710086 7.563407 2.532635 3.093763 1.776734 0.000000 2.646474 6.554669 4.631468 7.751593 2.187027 2.812283 1.107122 4.252613 2.162409 5.245115 3.975287 7.670123 4.866730 8.929040 4.684996 9.035140 6.160281 10.092443 3.102178 2.542087 2.580807 3.134082 0.000000 2.646767 6.554796 4.628779 7.749856 2.187051 2.812211 1.107119 4.252647 2.162373 5.245027 3.973755 7.669291 4.865678 8.928478 4.683977 9.034704 6.159365 10.091857 2.542213 3.102186 3.133799 2.580810 1.779112 0.000000 6.554671 2.646475 7.751602 4.631465 2.812286 2.187026 4.252615 1.107122 5.245118 2.162409 7.670129 3.975282 8.929036 4.866742 9.035122 4.685024 10.092439 6.160295 3.134087 2.580811 2.542084 3.102178 4.453158 4.795505 0.000000 6.554796 2.646767 7.749862 4.628779 2.812209 2.187051 4.252646 1.107119 5.245027 2.162373 7.669289 3.973763 8.928480 4.865676 9.034701 4.683974 10.091864 6.159361 2.580809 3.133796 3.102187 2.542215 4.795502 4.453382 1.779113 0.000000 2.120017 7.684236 2.672822 9.376191 2.832685 4.270692 2.200902 5.295087 1.106139 6.673366 2.702210 8.993218 4.089317 10.012055 4.725121 9.737042 5.058925 11.303180 2.609694 3.160673 4.800476 4.457032 3.102684 2.538430 5.488687 5.190488 0.000000 2.119917 7.683805 2.677691 9.377377 2.832362 4.270496 2.200802 5.294742 1.106160 6.673159 2.704772 8.993630 4.090923 10.012226 4.726499 9.737077 5.060383 11.303386 3.160130 2.609420 4.457059 4.800276 2.538496 3.102603 5.190215 5.488080 1.788872 0.000000 7.684232 2.120016 9.376192 2.672821 4.270689 2.832684 5.295084 2.200902 6.673364 1.106140 8.993212 2.702220 10.012050 4.089309 9.737031 4.725112 11.303179 5.058912 4.457028 4.800476 3.160676 2.609690 5.488682 5.190485 3.102684 2.538430 6.851045 7.080635 0.000000 7.683803 2.119917 9.377381 2.677684 4.270496 2.832360 5.294741 2.200802 6.673158 1.106161 8.993631 2.704761 10.012216 4.090932 9.737053 4.726520 11.303375 5.060393 4.800275 4.457063 2.609420 3.160125 5.190212 5.488079 2.538496 3.102604 7.080637 6.850830 1.788873 0.000000 3.836090 12.137100 4.618911 13.123761 7.454468 8.317360 5.920704 9.813844 5.326480 10.764339 3.525719 13.200236 2.166302 14.517766 1.103216 14.642848 2.666243 15.644224 7.834615 7.833945 8.182768 8.183521 5.725803 5.726680 10.112192 10.112814 5.788771 5.788272 10.729641 10.728672 0.000000 2.691136 10.609216 4.094337 11.601890 6.008737 6.813022 4.487245 8.306939 4.080899 9.239245 2.889166 11.666893 2.171641 12.981788 1.104683 13.122224 3.268699 14.105036 6.555807 6.313151 6.567737 6.801429 4.101846 4.466718 8.536616 8.717943 4.804110 4.465316 9.298633 9.127525 1.795155 0.000000 2.702284 10.620502 4.096089 11.611826 6.020160 6.824667 4.499217 8.318320 4.091440 9.250564 2.893325 11.677503 2.171457 12.992458 1.104851 13.132844 3.264821 14.115627 6.322664 6.568093 6.814225 6.578103 4.480730 4.111991 8.730088 8.546826 4.472395 4.815739 9.138189 9.310374 1.794810 1.769144 0.000000 12.137118 3.836097 13.123790 4.618912 8.317376 7.454480 9.813859 5.920717 10.764359 5.326486 13.200257 3.525720 14.517783 2.166302 14.642851 1.103216 15.644245 2.666241 8.183525 8.182800 7.833970 7.834610 10.112215 10.112816 5.725837 5.726675 10.729653 10.728704 5.788756 5.788297 15.719690 14.200336 14.211593 0.000000 10.609261 2.691158 11.601940 4.094353 6.813062 6.008776 8.306982 4.487280 9.239289 4.080931 11.666941 2.889168 12.981829 2.171641 13.122253 1.104683 14.105079 3.268701 6.801459 6.567787 6.313200 6.555835 8.536665 8.717978 4.101895 4.466736 9.298669 9.127575 4.804128 4.465364 14.200360 12.632026 12.765363 1.795156 0.000000 10.620493 2.702278 11.611830 4.096079 6.824658 6.020148 8.318309 4.499209 9.250559 4.091427 11.677495 2.893329 12.992450 2.171457 13.132824 1.104850 14.115625 3.264818 6.578089 6.814229 6.568088 6.322639 8.730080 8.546805 4.480741 4.111972 9.138180 9.310378 4.472364 4.815737 14.211572 12.765312 12.652284 1.794810 1.769144 0.000000 4.539507 13.310294 3.970718 14.613245 8.354067 9.523832 6.960367 10.893384 5.873803 12.061802 3.465278 14.505687 2.146811 15.703371 2.796131 15.606346 1.095338 16.923271 8.549553 8.550149 9.538896 9.538429 6.973722 6.973014 11.053312 11.052880 6.081749 6.082920 12.139707 12.139767 2.463009 3.571327 3.565125 16.636968 15.095877 15.106467 0.000000 4.002854 12.553430 2.543662 14.095520 7.553833 8.903582 6.359844 10.124488 5.011953 11.432818 2.631105 13.832598 2.137193 14.915678 3.532056 14.654055 1.095481 16.193740 7.617083 7.618125 9.050203 9.049356 6.555116 6.553972 10.182602 10.181790 5.040838 5.042627 11.609668 11.610092 3.758082 4.184356 4.181003 15.638809 14.105930 14.116271 1.879120 0.000000 13.310298 4.539511 14.613260 3.970717 9.523837 8.354069 10.893387 6.960371 12.061808 5.873804 14.505693 3.465277 15.703371 2.146812 15.606332 2.796130 16.923275 1.095337 9.538425 9.538916 8.550162 8.549539 11.053321 11.052872 6.973743 6.973006 12.139709 12.139784 6.081732 6.082936 16.636950 15.095839 15.106470 2.463005 3.571328 3.565121 17.849393 17.056089 0.000000 12.553425 4.002855 14.095524 2.543660 8.903580 7.553829 10.124484 6.359844 11.432816 5.011950 13.832594 2.631104 14.915667 2.137193 14.654031 3.532056 16.193732 1.095481 9.049351 9.050209 7.618126 7.617070 10.182598 10.181781 6.555123 6.553968 11.609667 11.610095 5.040827 5.042629 15.638780 14.105881 14.116266 3.758079 4.184359 4.181001 17.056077 16.440233 1.879121 0.000000 C14H22O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,15,18,16,5,6,7,8,9,10,13,14,11,12,3,4,1,2/E:(1,3)(2,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,3.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:40OOO1O1CCCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s1s3;s2s4;s11;s12;s13;s14;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7880536 0.0722458 0.0696843 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= 11628 NPrTT= 58414 LenC2= 8435 LenP2D= 26499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.78D-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= 203 203 203 203 203 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.024308083058 -845.923036436411 0.101271646648 -846.258724376017 -0.335687939606 -846.244485566445 0.014238809572 -846.419514945747 -0.175029379302 -846.476680490287 -0.057165544541 -846.477456902293 -0.000776412005 -846.477589837954 -0.000132935661 -846.477609568842 -0.000019730888 -846.477820351135 -0.000210782293 -846.477819959911 0.000000391224 -846.477820531932 -0.000000572021 -846.477820562554 -0.000000030622 -846.477820569490 -0.000000006936 -846.477820569856 -0.000000000366 -846.477820569883 -0.000000000028 -846.477820569895 -0.000000000012 -846.477820570 17 8.423106803130e+02 -4.332975273504e+03 1.465524345289e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400470. IVT= 172670 IEndB= 172670 NGot= 4160749568 MDV= 3843044299 LenX= 3843044299 LenY= 3842993682 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239638. 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.46D+02 8.68D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.58D+02 2.89D+00. 120 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.44D-01 7.41D-02. 119 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.04D-04 1.49D-03. 63 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 8.96D-09 1.13D-05. 5 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.29D-12 1.06D-07. 1 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 3.77D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 548 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.683 -7.719 153.929 0.001 0.001 101.859 366.724 -35.458 289.911 0.001 0.001 167.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1489.200S 2017-06-11T15:55:45.000+02:00 -18.80441 -18.80441 -18.75526 -18.75526 -10.02483 -10.02483 -9.95477 -9.95476 -9.93260 -9.93260 -9.90897 -9.90897 -9.90578 -9.90570 -9.90461 -9.90461 -9.89627 -9.89627 -1.00362 -1.00362 -0.92517 -0.92517 -0.74987 -0.74352 -0.73689 -0.71141 -0.66468 -0.62947 -0.62839 -0.61384 -0.57491 -0.54749 -0.53266 -0.53175 -0.48873 -0.48370 -0.45176 -0.44061 -0.43980 -0.43947 -0.41164 -0.40944 -0.40755 -0.39067 -0.38731 -0.38314 -0.38015 -0.37726 -0.36936 -0.36023 -0.34973 -0.34826 -0.34380 -0.33851 -0.33292 -0.32988 -0.32767 -0.30768 -0.30323 -0.30260 -0.29831 -0.29374 -0.29111 -0.25602 -0.25578 -0.23803 -0.23802 -0.22553 -0.22489 -0.08491 -0.08488 0.02597 0.02600 0.04417 0.05283 0.07530 0.07826 0.09736 0.10015 0.10758 0.10993 0.11527 0.11709 0.13033 0.13351 0.13600 0.13763 0.14165 0.14635 0.15153 0.16080 0.16142 0.16214 0.17463 0.17537 0.18196 0.18582 0.18658 0.18847 0.19533 0.20568 0.21383 0.21875 0.22473 0.22967 0.23000 0.23375 0.23606 0.23743 0.23824 0.24006 0.26642 0.26996 0.27455 0.27583 0.27855 0.28999 0.29142 0.29320 0.30145 0.30430 0.31594 0.31956 0.32692 0.33354 0.34219 0.34236 0.35055 0.36365 0.36546 0.36663 0.39129 0.39573 0.41991 0.42272 0.44167 0.44362 0.45387 0.45921 0.45947 0.47385 0.47776 0.48730 0.48937 0.51174 0.51608 0.51793 0.54203 0.55939 0.55957 0.57643 0.59353 0.59554 0.61119 0.65743 0.71780 0.72209 0.72394 0.76449 0.77138 0.80653 0.82168 0.82988 0.83362 0.84484 0.85204 0.87415 0.87747 0.91436 0.91935 0.92505 0.93007 0.95152 0.96143 0.97566 0.98366 0.98573 1.00266 1.00793 1.05540 1.06402 1.06912 1.07466 1.09503 1.10289 1.11057 1.12124 1.12614 1.13159 1.14185 1.14624 1.17118 1.20567 1.21090 1.21617 1.21931 1.22981 1.25327 1.34461 1.35072 1.38484 1.49905 1.65814 1.65909 1.76255 1.76366 22.32177 22.32244 22.47299 22.52668 22.54047 22.54141 22.57499 22.62286 22.62350 22.62594 22.66079 22.66797 22.68548 22.68602 41.51317 41.51375 41.55583 41.55632 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.273192 -0.273192 -0.250720 -0.250721 -0.373435 -0.373434 -0.393272 -0.393272 -0.280287 -0.280286 0.161512 0.161512 0.341922 0.341922 -0.755136 -0.755136 -0.632798 -0.632797 0.197748 0.197717 0.197717 0.197747 0.212702 0.212694 0.212702 0.212693 0.228091 0.227932 0.228091 0.227932 0.214871 0.240054 0.239783 0.214871 0.240054 0.239784 0.228610 0.255204 0.228610 0.255204 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 O O O O C C C C C C C C C C C C C C -0.273192 -0.273192 -0.250720 -0.250721 0.022029 0.022030 0.032124 0.032124 0.175736 0.175736 0.161512 0.161512 0.341922 0.341922 -0.060428 -0.060428 -0.148984 -0.148983 0.00000 -1.19906575e-05 -3.32759277e-07 2.99411423e-03 2.57683023e+02 -7.71857386e+00 1.53929056e+02 6.62656197e-04 7.52220877e-04 1.01858887e+02 -0.0014 -0.0009 0.0001 1.6782 6.3765 7.6803 7.7937 17.4192 28.3862 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 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|A|A|A 7.6804 17.4192 28.3861 29.1368 55.6545 64.8992 68.5729 70.7704 82.3293 121.9571 131.5588 131.8679 135.0908 164.1320 165.4048 172.2177 179.9635 210.0218 261.9323 314.6630 327.4032 370.7329 374.9387 393.9165 393.9598 414.5103 450.4990 514.2644 533.2221 579.1015 580.1994 633.7642 633.8041 731.8037 753.4092 784.1709 785.0774 793.6684 805.9819 809.6035 873.7813 910.6306 920.5151 954.7641 956.9193 980.0534 989.2668 989.3140 1010.2142 1010.6525 1022.8285 1032.0325 1053.7739 1053.7814 1076.2027 1084.8799 1112.4635 1116.5436 1120.7475 1143.4213 1162.6653 1219.3465 1229.8318 1260.2160 1272.4375 1277.8611 1288.5381 1291.1040 1293.9257 1296.7133 1331.8727 1361.5872 1375.0480 1378.3032 1396.8437 1396.8600 1415.8118 1415.8252 1456.4619 1456.4654 1465.2722 1467.2734 1469.0497 1472.3115 1473.4460 1476.1229 1484.3676 1490.8043 1606.9255 1607.0720 1654.0263 1654.1509 2959.0212 2965.7335 2988.8372 2989.8126 2989.9584 2990.0835 2997.9788 2999.8118 3000.3336 3020.3346 3040.9664 3047.4420 3072.3740 3073.8297 3073.9654 3075.0703 3097.4671 3097.5083 3104.3716 3104.3766 3216.3283 3216.3299 4.4471 3.9596 4.5862 3.4549 3.7239 3.4514 4.4434 2.0532 3.6454 1.9176 4.0671 2.4694 7.0452 1.2128 1.0698 2.0890 2.7677 3.9661 4.5614 3.7012 4.4810 3.4320 2.7092 3.6082 3.6044 3.2876 3.7576 4.6439 4.7508 3.7284 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