Gaussian 09 GINC-KIMIK2035 CBGUSER 000090124 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.12262199999986 0 1 AuxInfo=1/0/N:15,16,17,18,19,20,13,14,11,12,10,6,9,7,8,4,5,2,3,1/E:(1,2,3,4)(5,6)(9,10)(14,15)(16,17)/CRV:12.1,13.1,18.4,19.4/rA:45SP4P4OOO1OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2;s3;s3;s3;s2;s4;s5;s10;s1s13;s11;s11;s12;s12;s7;s8;s11;s12;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8690.inp" -scrdir="/scratch/" chk=000090124.chk nprocshared=4 mem=7GB #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 000090124 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 32 31 31 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 2 3 3 3 4 5 7 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 14 4 5 6 10 7 8 9 11 12 19 20 13 23 15 16 21 17 18 22 14 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 2.0983 1.8162 1.6274 1.6273 1.5078 1.6577 1.6258 1.6261 1.5068 1.4176 1.4178 1.4171 1.4175 1.4543 1.0193 1.5212 1.521 1.0953 1.5211 1.5212 1.0954 1.5236 1.0962 1.0959 1.0937 1.095 1.0954 1.0946 1.0942 1.0955 1.0942 1.0956 1.0933 1.0946 1.0955 1.0953 1.0942 1.0956 1.0928 1.0926 1.0928 1.0928 1.0925 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 3 4 4 4 5 5 6 1 1 1 7 7 8 2 2 3 3 2 2 13 4 4 4 15 15 16 5 5 5 17 17 18 10 10 10 14 14 24 1 1 1 13 13 26 11 11 11 28 28 29 11 11 11 31 31 32 12 12 12 34 34 35 12 12 12 37 37 38 7 7 7 40 40 41 8 8 8 43 43 44 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 7 8 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 14 5 6 10 6 10 10 7 8 9 8 9 9 11 12 19 20 13 23 23 15 16 21 16 21 21 17 18 22 18 22 22 14 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 104.9219 102.4418 111.8118 106.0495 111.2913 107.8656 116.3354 110.8537 108.8414 110.3417 102.8007 111.6012 112.1673 118.8093 120.4498 120.0586 118.7936 118.9295 116.708 109.6976 109.2228 109.2117 109.5637 111.8758 109.3981 107.5344 109.2115 109.2195 109.3898 111.8743 109.058 108.0526 109.8527 108.2622 109.8895 110.3007 111.4364 107.0116 110.3446 107.2618 108.5448 111.3469 111.026 108.1871 111.0428 111.1923 111.0205 108.7438 107.0211 107.6583 110.8939 111.4475 110.3267 108.7377 106.6558 108.6293 111.2676 111.1605 110.9799 107.5842 106.9739 108.7071 110.3337 111.427 110.8813 108.641 106.6825 108.7277 108.5781 111.1633 109.5519 108.8871 108.8255 109.7894 108.6429 110.3098 110.042 108.9436 108.9775 109.8906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 3 3 3 5 6 10 4 6 10 4 4 5 5 6 6 1 8 9 1 7 9 2 2 2 2 2 2 3 3 3 3 3 3 2 2 2 23 23 23 4 4 4 16 16 16 21 21 21 4 4 4 15 15 15 21 21 21 5 5 5 18 18 18 22 22 22 5 5 5 17 17 17 22 22 22 10 10 10 24 24 24 25 25 25 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 3 3 14 14 14 4 4 4 5 5 5 10 10 10 10 10 10 7 7 7 8 8 8 11 11 11 12 12 12 19 19 19 20 20 20 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 7 8 9 13 26 27 11 11 11 12 12 12 13 23 13 23 13 23 19 19 19 20 20 20 15 16 21 17 18 22 40 41 42 43 44 45 14 24 25 14 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 26 27 1 26 27 1 26 27 64.1532 176.518 -59.9983 -179.9986 -58.5481 58.1304 87.0263 -32.2363 -159.9957 171.6236 -68.7496 59.9958 85.0185 -50.15 -165.8175 59.014 -39.9975 -175.166 56.5814 -59.583 -179.9886 -177.6125 -60.0152 60.0 -77.3538 160.0053 42.4613 80.007 -157.3562 -39.2821 162.3648 42.608 -78.9091 -175.1627 65.4843 -55.9271 -75.6428 163.8544 47.3023 62.3712 -58.1316 -174.6836 -52.6447 -173.872 66.2916 68.3881 -52.8392 -172.6756 -172.5619 66.2109 -53.6256 59.6985 -179.0097 -58.2438 -61.3407 59.9511 -179.283 178.5136 -60.1946 60.5713 -66.52 173.5931 52.4773 172.4461 52.5592 -68.5566 52.9746 -66.9123 171.9719 58.2829 179.0547 -59.689 179.3122 -59.9159 61.3404 -60.6262 60.1457 -178.598 -179.9792 61.0275 -59.586 -60.7175 -179.7109 59.6756 57.9918 -61.0015 178.385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 270 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 45 45 45 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= 16653 NPrTT= 79893 LenC2= 13606 LenP2D= 39413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.84D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00128 0.00289 0.00343 0.00420 0.00468 0.00493 0.00533 0.00574 0.00700 0.00939 0.01064 0.01359 0.01624 0.01748 0.02072 0.02514 0.02782 0.04123 0.04310 0.04809 0.04985 0.05240 0.05342 0.05629 0.05659 0.05692 0.05707 0.05745 0.05764 0.05777 0.05813 0.05896 0.06113 0.07982 0.08277 0.09644 0.10174 0.10250 0.10296 0.10836 0.10882 0.11443 0.11690 0.12202 0.12650 0.13294 0.13491 0.14041 0.14719 0.14898 0.15561 0.15792 0.15842 0.15942 0.15966 0.15992 0.15999 0.16005 0.16007 0.16016 0.16030 0.16057 0.16079 0.16191 0.16226 0.16347 0.16502 0.16543 0.16881 0.17196 0.18298 0.19134 0.19303 0.19963 0.20356 0.20959 0.22112 0.23030 0.23876 0.24393 0.25108 0.25385 0.25654 0.26766 0.29327 0.30223 0.30371 0.30528 0.31009 0.31477 0.33524 0.34092 0.34159 0.34180 0.34187 0.34198 0.34206 0.34211 0.34223 0.34261 0.34277 0.34318 0.34326 0.34344 0.34373 0.34392 0.34450 0.34493 0.34501 0.34512 0.34515 0.34528 0.34648 0.35699 0.37272 0.38817 0.40376 0.41987 0.42941 0.43372 0.43995 0.44591 0.45980 0.46589 0.48916 0.51383 0.71755 0.74352 RFO step: Lambda=-1.86732278D-07. 1 2 3 0.00212567 0.00000246 0.00000000 0.00000150 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 4.32136 3.61572 3.24860 3.29395 3.01503 3.23971 3.27872 3.27977 3.00547 2.85399 2.84889 2.79983 2.80520 2.78717 1.92934 2.89739 2.89464 2.09479 2.90195 2.89395 2.09808 2.91826 2.08661 2.08549 2.08545 2.08375 2.08720 2.09054 2.08329 2.08669 2.08941 2.08422 2.08478 2.09039 2.08763 2.08443 2.08920 2.08679 2.07865 2.08557 2.08941 2.07849 2.08660 2.08545 1.66861 1.71899 2.08692 1.76880 2.01088 1.89582 1.95364 1.85586 1.71987 2.06961 1.82306 1.92835 2.03965 2.09584 2.06430 2.07862 2.06333 2.13815 2.07064 2.06374 1.88803 1.84249 1.88948 1.99076 1.92431 1.92421 1.91675 1.82649 1.88331 1.98908 1.92227 1.92115 1.94266 1.88494 1.91236 1.92837 1.90255 1.89225 1.94952 1.81728 1.89125 1.93626 1.95588 1.90803 1.92362 1.92261 1.92351 1.89155 1.90144 1.90055 1.92183 1.92174 1.93338 1.89299 1.89506 1.89805 1.92988 1.91964 1.92238 1.89806 1.90194 1.89128 1.93450 1.92195 1.92176 1.89819 1.89420 1.89240 1.82380 1.92924 1.93204 1.93114 1.92687 1.91908 1.81871 1.93569 1.93668 1.92722 1.92908 1.91491 1.31047 -3.08986 -0.87287 1.33231 -2.86024 -0.83051 1.01648 -1.17298 2.95475 -3.05055 -0.80868 1.39862 2.24926 -0.73310 -2.23462 1.06620 0.00534 -2.97702 0.96163 -0.84676 -3.05412 2.42693 -1.94663 0.18950 -1.79590 2.34967 0.28930 1.43395 -2.70740 -0.66166 -3.10060 1.10456 -1.02619 -3.03383 1.17564 -0.95741 -1.42335 2.74017 0.68226 1.55962 -0.56005 -2.61796 -1.04357 -3.12999 1.05568 1.00066 -1.08577 3.09991 -3.10668 1.09008 -1.00743 1.03008 3.11660 -1.06641 -1.04026 1.04625 -3.13676 3.06703 -1.12964 0.97053 -1.05608 3.13054 1.04710 -3.09861 1.08801 -0.99543 1.01568 -1.08089 3.11886 1.03489 3.13610 -1.06120 3.12901 -1.05297 1.03291 -0.98468 1.11653 -3.08077 -3.09358 1.17050 -0.96761 -0.99943 -3.01854 1.12654 1.07823 -0.94087 -3.07898 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00038 0.00038 0.00040 0.00036 0.00017 0.00019 0.00016 0.00001 -0.00008 -0.00012 0.00004 -0.00005 -0.00009 0.00006 -0.00004 -0.00007 -0.00039 -0.00037 -0.00034 -0.00040 -0.00038 -0.00036 -0.00036 -0.00034 -0.00031 -0.00075 -0.00059 -0.00051 -0.00057 -0.00041 -0.00032 -0.00057 -0.00042 -0.00033 0.00010 0.00004 0.00001 0.00000 -0.00002 -0.00003 -0.00005 -0.00006 -0.00002 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00006 -0.00016 0.00012 0.00012 -0.00006 0.00004 0.00005 0.00009 -0.00008 -0.00016 0.00011 -0.00001 -0.00018 0.00015 -0.00001 0.00005 -0.00003 0.00004 -0.00002 -0.00004 0.00004 -0.00002 0.00003 0.00001 -0.00003 0.00014 -0.00006 -0.00006 -0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00004 0.00003 0.00001 0.00001 0.00004 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00008 -0.00004 0.00001 0.00001 -0.00006 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00008 0.00005 0.00002 -0.00001 0.00000 0.00033 0.00021 0.00021 -0.00013 -0.00014 -0.00017 0.00103 0.00103 0.00098 -0.00166 -0.00184 -0.00176 -0.00015 -0.00006 -0.00019 -0.00010 -0.00006 0.00003 -0.00031 -0.00036 -0.00030 -0.00099 -0.00095 -0.00094 -0.00038 -0.00042 -0.00040 -0.00147 -0.00148 -0.00155 -0.00037 -0.00037 -0.00037 0.00113 0.00114 0.00115 0.00016 0.00013 0.00013 0.00008 0.00005 0.00005 0.00018 0.00018 0.00015 0.00022 0.00023 0.00020 0.00021 0.00022 0.00019 0.00008 0.00009 0.00006 0.00008 0.00009 0.00006 0.00007 0.00008 0.00005 0.00026 0.00022 0.00024 0.00027 0.00023 0.00024 0.00028 0.00025 0.00026 -0.00027 -0.00027 -0.00026 -0.00016 -0.00016 -0.00015 -0.00016 -0.00016 -0.00015 -0.00013 -0.00011 -0.00006 -0.00011 -0.00010 -0.00005 -0.00007 -0.00006 -0.00001 4.32146 3.61576 3.24861 3.29395 3.01501 3.23968 3.27867 3.27972 3.00546 2.85401 2.84885 2.79984 2.80520 2.78719 1.92935 2.89739 2.89465 2.09480 2.90196 2.89399 2.09809 2.91826 2.08660 2.08549 2.08545 2.08375 2.08720 2.09054 2.08330 2.08670 2.08942 2.08422 2.08478 2.09040 2.08763 2.08443 2.08920 2.08679 2.07865 2.08558 2.08942 2.07849 2.08660 2.08546 1.66866 1.71892 2.08676 1.76893 2.01099 1.89576 1.95368 1.85591 1.71996 2.06953 1.82290 1.92846 2.03964 2.09566 2.06445 2.07862 2.06339 2.13812 2.07067 2.06372 1.88800 1.84253 1.88947 1.99079 1.92432 1.92418 1.91688 1.82642 1.88325 1.98904 1.92230 1.92114 1.94264 1.88495 1.91232 1.92840 1.90256 1.89226 1.94956 1.81726 1.89128 1.93624 1.95587 1.90800 1.92360 1.92262 1.92351 1.89155 1.90142 1.90058 1.92187 1.92173 1.93337 1.89298 1.89506 1.89804 1.92995 1.91960 1.92239 1.89807 1.90188 1.89128 1.93450 1.92196 1.92171 1.89818 1.89422 1.89243 1.82378 1.92924 1.93203 1.93115 1.92689 1.91910 1.81872 1.93561 1.93673 1.92724 1.92908 1.91491 1.31080 -3.08966 -0.87266 1.33218 -2.86038 -0.83068 1.01752 -1.17195 2.95573 -3.05221 -0.81052 1.39687 2.24911 -0.73316 -2.23481 1.06610 0.00528 -2.97699 0.96133 -0.84711 -3.05442 2.42594 -1.94759 0.18856 -1.79628 2.34925 0.28891 1.43247 -2.70888 -0.66321 -3.10097 1.10419 -1.02656 -3.03270 1.17678 -0.95626 -1.42318 2.74030 0.68240 1.55969 -0.56001 -2.61791 -1.04339 -3.12981 1.05583 1.00088 -1.08554 3.10010 -3.10647 1.09030 -1.00724 1.03016 3.11669 -1.06635 -1.04018 1.04635 -3.13670 3.06710 -1.12956 0.97058 -1.05582 3.13076 1.04734 -3.09834 1.08824 -0.99518 1.01596 -1.08064 3.11912 1.03463 3.13583 -1.06146 3.12885 -1.05313 1.03276 -0.98484 1.11637 -3.08093 -3.09371 1.17038 -0.96767 -0.99955 -3.01864 1.12649 1.07816 -0.94093 -3.07899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.009171 0.002126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.720751e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 2 3 3 3 4 5 7 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 14 4 5 6 10 7 8 9 11 12 19 20 13 23 15 16 21 17 18 22 14 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 2.2868 1.9134 1.7191 1.7431 1.5955 1.7144 1.735 1.7356 1.5904 1.5103 1.5076 1.4816 1.4844 1.4749 1.021 1.5332 1.5318 1.1085 1.5356 1.5314 1.1103 1.5443 1.1042 1.1036 1.1036 1.1027 1.1045 1.1063 1.1024 1.1042 1.1057 1.1029 1.1032 1.1062 1.1047 1.103 1.1056 1.1043 1.1 1.1036 1.1057 1.0999 1.1042 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 3 4 4 4 5 5 6 1 1 1 7 7 8 2 2 3 3 2 2 13 4 4 4 15 15 16 5 5 5 17 17 18 10 10 10 14 14 24 1 1 1 13 13 26 11 11 11 28 28 29 11 11 11 31 31 32 12 12 12 34 34 35 12 12 12 37 37 38 7 7 7 40 40 41 8 8 8 43 43 44 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 7 8 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 14 5 6 10 6 10 10 7 8 9 8 9 9 11 12 19 20 13 23 23 15 16 21 16 21 21 17 18 22 18 22 22 14 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 95.604 98.4906 119.5717 101.345 115.2147 108.6222 111.9355 106.3331 98.5416 118.5799 104.4534 110.4862 116.8635 120.0825 118.2755 119.0964 118.2204 122.5072 118.6387 118.2434 108.1764 105.5668 108.2594 114.0621 110.2548 110.2493 109.8215 104.65 107.9056 113.9661 110.138 110.0737 111.3062 107.9992 109.5703 110.4876 109.0082 108.4178 111.6993 104.1223 108.3604 110.9397 112.0636 109.3219 110.2153 110.1577 110.2089 108.3781 108.9442 108.8936 110.113 110.1074 110.7745 108.4602 108.5789 108.7504 110.5738 109.9873 110.1443 108.7508 108.9731 108.3623 110.8388 110.1197 110.1085 108.7581 108.5298 108.4268 104.4958 110.5375 110.698 110.646 110.4017 109.9555 104.2044 110.9067 110.9637 110.4215 110.5283 109.7163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 3 3 3 5 6 10 4 6 10 4 4 5 5 6 6 1 8 9 1 7 9 2 2 2 2 2 2 3 3 3 3 3 3 2 2 2 23 23 23 4 4 4 16 16 16 21 21 21 4 4 4 15 15 15 21 21 21 5 5 5 18 18 18 22 22 22 5 5 5 17 17 17 22 22 22 10 10 10 24 24 24 25 25 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 3 3 14 14 14 4 4 4 5 5 5 10 10 10 10 10 10 7 7 7 8 8 8 11 11 11 12 12 12 19 19 19 20 20 20 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 7 8 9 13 26 27 11 11 11 12 12 12 13 23 13 23 13 23 19 19 19 20 20 20 15 16 21 17 18 22 40 41 42 43 44 45 14 24 25 14 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 26 27 1 26 27 1 26 75.0842 -177.0361 -50.0116 76.3355 -163.8795 -47.5848 58.2402 -67.2069 169.2945 -174.7836 -46.3339 80.1351 128.8733 -42.0037 -128.0346 61.0885 0.3061 -170.5708 55.0975 -48.5157 -174.9882 139.0528 -111.5338 10.8575 -102.8977 134.6262 16.5759 82.1591 -155.1225 -37.9106 -177.6511 63.2865 -58.7964 -173.8256 67.3592 -54.8557 -81.5517 157.0 39.0908 89.3596 -32.0887 -149.9979 -59.7922 -179.3354 60.4861 57.3334 -62.2098 177.6117 -177.9998 62.457 -57.7216 59.0195 178.5682 -61.1009 -59.6027 59.946 -179.7231 175.7276 -64.7237 55.6072 -60.5089 179.3665 59.9944 -177.5372 62.3382 -57.0338 58.194 -61.9306 178.6974 59.2951 179.6853 -60.8025 179.2789 -60.331 59.1813 -56.4178 63.9723 -176.5154 -177.2494 67.0645 -55.44 -57.2632 -172.9494 64.5462 61.7782 -53.908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.12262199999986 AuxInfo=1/0/N:15,16,17,18,19,20,13,14,11,12,10,6,9,7,8,4,5,2,3,1/E:(1,2,3,4)(5,6)(9,10)(14,15)(16,17)/CRV:12.1,13.1,18.4,19.4/rA:45SP4P4OOO1OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2;s3;s3;s3;s2;s4;s5;s10;s1s13;s11;s11;s12;s12;s7;s8;s11;s12;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.922282 0.000000 2.098283 6.152782 0.000000 4.941050 1.627368 5.616738 0.000000 6.449055 1.627257 7.657082 2.537197 0.000000 5.095734 1.507757 6.427285 2.597120 2.589031 0.000000 3.078126 6.008512 1.625810 5.213382 7.515166 6.123475 0.000000 3.041525 7.587824 1.626112 7.153084 9.139497 7.684477 2.541455 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6.874946 5.024055 6.836380 2.571760 0.000000 3.583554 7.657787 2.775889 7.764386 9.160008 7.810871 1.481607 3.156357 4.100175 6.397792 9.095315 9.863675 5.490812 4.329314 10.026889 8.956994 10.692905 10.854900 0.000000 4.359560 8.705733 2.766294 9.541835 9.781622 8.779450 3.793030 1.484448 3.168631 7.182183 11.031170 9.862640 5.911220 5.697596 11.804020 11.451409 10.752839 10.645463 4.375617 0.000000 7.535991 2.777348 8.762814 2.135133 2.951638 3.165044 9.011523 10.285961 8.619917 4.361089 1.108514 4.141184 5.480374 5.779689 2.180920 2.179566 4.130348 5.046258 9.611771 11.321305 0.000000 6.325266 2.840288 7.083167 4.362477 2.129467 3.240053 8.140526 8.352443 6.367006 3.140987 5.130888 1.110256 3.710036 5.092672 5.447302 6.502187 2.182855 2.178315 9.192682 8.872488 4.816446 0.000000 4.730064 2.378920 4.865320 2.803634 3.117639 3.667175 5.284698 6.531478 4.220574 1.020962 4.243366 3.992476 2.154737 3.032512 4.642883 5.131536 5.221268 4.678401 6.400798 7.271251 4.716835 3.659572 0.000000 3.033401 3.671748 3.061474 4.693187 4.627629 4.149322 4.149875 4.507376 2.445822 2.097869 6.162237 4.895747 1.104186 2.190352 6.831676 6.930643 5.931898 5.769555 5.312876 5.164457 6.397834 4.065336 2.365976 0.000000 3.051711 2.913415 4.180253 4.329230 4.015439 2.751306 5.323211 5.370429 4.019444 2.117477 5.621626 4.104128 1.103591 2.170911 6.528794 6.431292 4.750024 5.328338 6.183161 6.179943 5.564156 3.281778 2.988025 1.790849 0.000000 2.430882 3.269758 4.097927 3.830885 4.966727 2.953091 4.528726 5.364384 4.647633 2.823158 5.054961 5.656370 2.195626 1.103570 6.287640 5.263766 6.121171 6.969318 4.922990 6.606260 5.190614 5.188956 3.524902 3.107173 2.483009 0.000000 2.491177 3.882868 3.038412 4.100881 5.414073 4.238125 3.087059 4.610964 3.463985 2.749784 5.513819 6.234158 2.209062 1.102671 6.469325 5.705072 7.059954 7.291346 3.782686 5.787991 5.960401 5.720983 2.939372 2.589283 3.103898 1.799727 0.000000 8.541429 4.120320 9.043383 2.707342 3.935637 5.379197 8.926702 10.750249 8.618210 4.872028 2.177402 5.364626 6.280501 6.629207 1.104501 2.813250 6.073680 5.593151 9.704747 11.655299 3.097431 6.005041 4.545484 6.850728 6.820922 6.445388 6.332485 0.000000 9.462459 4.596061 10.279651 3.436357 4.146081 5.506258 10.302244 11.934493 9.918751 5.816666 2.177994 5.394279 7.190512 7.579233 1.106268 2.850771 5.678348 5.640677 11.007068 12.882628 2.538314 6.254419 5.743223 7.902700 7.500387 7.194296 7.479564 1.792828 0.000000 8.488988 3.436642 9.144323 2.712144 2.602320 4.631542 9.365302 10.796584 8.595028 4.498399 2.175767 3.852224 5.935529 6.616042 1.102430 3.516057 4.476209 3.989932 10.248693 11.615592 2.506534 4.675121 4.376287 6.529372 6.230989 6.418339 6.596867 1.796074 1.796946 0.000000 7.649896 4.311862 8.500379 2.646934 5.058797 5.046806 8.136551 10.104647 8.546527 5.082666 2.174613 6.532712 6.136938 5.871978 2.828534 1.104231 6.965646 7.277803 8.541438 11.256156 3.094386 6.970404 5.023575 6.918243 6.694224 5.398990 5.500479 2.620535 3.220000 3.819149 0.000000 8.688329 4.803276 9.827270 3.403553 5.267655 5.217408 9.635914 11.379617 9.884515 6.026591 2.175621 6.608050 7.098146 6.947683 2.831707 1.105671 6.675637 7.365819 9.999747 12.550400 2.550890 7.237755 6.157249 7.995398 7.423592 6.291700 6.802770 3.165314 2.663945 3.841697 1.793051 0.000000 7.033735 3.874299 8.332269 2.674099 4.891570 4.029506 8.178694 9.804589 8.569163 4.952074 2.182023 6.195588 5.771677 5.396291 3.521884 1.102921 6.299321 7.234467 8.449663 11.039708 2.500796 6.582830 5.249614 6.736433 6.084835 4.640545 5.312724 3.822079 3.850739 4.342982 1.792155 1.795252 0.000000 7.023417 3.132658 8.413702 4.454981 2.750075 2.555343 9.365255 9.607208 8.098596 4.378979 4.655760 2.183115 4.897584 5.805757 5.317719 5.859322 1.103216 3.520242 10.132358 10.371147 3.854105 2.516774 5.149957 5.669894 4.258474 5.402592 6.555360 6.202824 5.819076 4.786863 6.664866 6.358320 5.758480 0.000000 8.180854 4.423143 9.316118 5.768652 3.452687 4.195015 10.418296 10.449486 8.755737 5.372982 5.960341 2.177876 5.892450 7.064295 6.255438 7.318742 1.106188 2.849308 11.331869 11.003120 5.223727 2.533589 5.994610 6.420207 5.219044 6.855913 7.811516 7.117619 6.706195 5.474183 8.069204 7.763507 7.372858 1.795916 0.000000 8.532218 3.899480 9.707289 4.802605 2.740019 3.904358 10.555471 11.023347 9.207759 5.246765 4.612015 2.178787 6.112077 7.117138 4.785678 5.972879 1.104728 2.810100 11.416751 11.727134 3.806745 3.099397 5.769608 6.788979 5.666074 6.774664 7.702440 5.752964 5.073423 4.071136 6.780896 6.264218 6.171958 1.797221 1.792769 0.000000 8.134767 4.107153 8.381351 4.933563 2.639699 5.161478 9.205880 9.806671 7.340794 4.273459 5.461608 2.182600 5.293177 6.686618 5.056760 6.955431 3.523480 1.103031 10.424958 10.174338 5.415715 2.504673 4.188598 5.378499 5.289261 6.933592 6.979795 5.416755 5.788071 4.026194 7.234664 7.565493 7.410451 4.349911 3.851532 3.818498 0.000000 8.812733 4.887637 9.325165 5.993953 3.389837 5.473370 10.352932 10.593130 8.364932 5.332253 6.347288 2.175375 6.118483 7.543426 6.096434 7.867553 2.834308 1.105557 11.514169 10.924196 5.993308 2.543989 5.526613 6.289496 5.790600 7.666436 8.048226 6.690713 6.659660 5.058566 8.348855 8.378720 8.214109 3.846448 2.664910 3.165157 1.795335 0.000000 9.087520 4.378951 9.671827 5.034053 2.642329 5.205686 10.445484 11.113879 8.801852 5.167398 5.071274 2.174275 6.287364 7.542812 4.564572 6.597220 2.824682 1.104282 11.546985 11.612870 4.776321 3.094410 5.251351 6.628410 6.152590 7.539962 7.894153 5.205264 5.006108 3.493902 7.076254 6.979849 7.111315 3.818694 3.213986 2.612379 1.791734 1.792623 0.000000 4.523809 8.080594 3.663653 7.961518 9.568216 8.358989 2.054500 4.162600 4.785599 6.857089 9.231683 10.396135 6.138171 4.962602 10.096590 8.970882 11.271475 11.334079 1.099972 5.261183 9.847264 9.801272 6.741338 5.983431 6.931622 5.504598 4.225039 9.672201 11.048510 10.398337 8.437629 9.981941 8.517709 10.738728 11.975898 11.926883 10.857507 12.059543 11.961092 0.000000 4.009723 8.531733 3.052133 8.759513 10.014453 8.599326 2.135526 2.793382 4.428722 7.230342 10.111084 10.614390 6.193749 5.107174 11.056806 10.006341 11.424618 11.607023 1.103638 3.880110 10.582757 9.871559 7.269271 5.923998 6.785446 5.719299 4.705143 10.758282 12.047776 11.237689 9.622233 11.051046 9.468213 10.851924 11.994939 12.204128 11.177434 12.200388 12.355083 1.812189 0.000000 3.033628 7.184751 3.020051 7.309113 8.783252 7.161882 2.139081 3.467548 4.464778 6.102137 8.578890 9.498419 5.167008 3.822563 9.636234 8.374337 10.196954 10.602622 1.105671 4.865210 9.020173 8.862604 6.253994 5.200246 5.763085 4.214347 3.404776 9.404077 10.577379 9.903584 8.048777 9.394944 7.764494 9.550443 10.854250 10.902458 10.276388 11.272509 11.264817 1.811184 1.809267 0.000000 4.917659 9.552926 3.653591 10.429919 10.669761 9.491626 4.586552 2.052954 4.235029 8.096038 11.900921 10.699091 6.760491 6.462415 12.740711 12.280522 11.501204 11.533051 4.886212 1.099888 12.144621 9.688104 8.256328 6.088672 6.924994 7.283803 6.619208 12.626347 13.807071 12.566759 12.117679 13.371183 11.803273 11.066647 11.706347 12.498683 11.113711 11.768937 12.515017 5.791295 4.193797 5.309641 0.000000 5.036389 9.130326 3.077936 9.833898 10.164643 9.369216 3.708218 2.143040 3.262591 7.524917 11.337081 10.327125 6.380232 6.170054 12.017083 11.732898 11.326146 11.011700 4.371381 1.104182 11.720778 9.370648 7.466868 5.555095 6.797425 7.141795 6.078045 11.770976 13.108406 11.842709 11.440678 12.837914 11.388972 11.004947 11.619127 12.266490 10.444817 11.331192 11.956471 5.083299 3.870084 5.078512 1.810107 0.000000 4.432868 8.333235 2.979291 9.312049 9.265500 8.423356 4.327681 2.143285 2.929065 6.813954 10.799825 9.208968 5.555295 5.624367 11.514522 11.360430 10.109066 9.926388 5.129208 1.103573 11.033381 8.179745 6.926685 4.727184 5.722029 6.560072 5.841461 11.421393 12.596427 11.229639 11.227902 12.454150 10.996475 9.794263 10.280502 11.112781 9.462731 10.124633 10.932329 6.033737 4.791203 5.531595 1.810778 1.805346 0.000000 0.4146043 0.0985904 0.0883042 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= 258 260 261 261 261 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 79893 LenC2= 13082 LenP2D= 37318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.35D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 256 257 257 257 257 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1980.36154717745 -1979.81649247657 0.545054700880 -1980.77635691780 -0.959864441229 -1981.07248378496 -0.296126867168 -1981.22642109145 -0.153937306482 -1981.24900935091 -0.022588259466 -1981.25307247715 -0.004063126240 -1981.25407765742 -0.001005180263 -1981.25414471876 -0.000067061345 -1981.25414864053 -0.000003921770 -1981.25414689589 0.000001744640 -1981.25414693872 -0.000000042828 -1981.25414728416 -0.000000345437 -1981.25414752209 -0.000000237935 -1981.25414756542 -0.000000043330 -1981.25414756721 -0.000000001794 -1981.25414756737 -0.000000000160 -1981.25414756725 0.000000000122 -1981.25414757 18 1.976437092770e+03 -9.239436637663e+03 3.000396539409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.04659248e-01 -3.71398740e-01 4.83630887e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 15 15 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000011658 0.053384870 0.051442024 0.005425218 0.003062555 -0.012390391 0.010674096 0.010203371 -0.012914173 -0.028748696 -0.000988288 -0.041748804 0.016600977 -0.021558682 -0.041506393 -0.011725928 -0.000761810 0.088431806 0.009197943 -0.049070732 -0.006395434 -0.014738600 0.038391562 0.044753390 -0.000426294 -0.003235806 -0.086176419 -0.011950564 0.024205398 -0.023404818 0.002155124 -0.045187317 0.009913078 0.033256369 0.025082695 0.010389833 -0.007295386 0.013066782 0.010591520 0.002141166 -0.021168286 -0.014597340 0.008590160 -0.003497391 0.002164926 -0.005989760 0.006617973 -0.007189809 0.002005937 0.001991571 0.010177916 -0.002843546 -0.006126570 -0.007799186 0.004329081 -0.011104399 0.025316684 -0.024821583 -0.012480533 -0.006697382 0.000713064 0.003322098 0.009406732 -0.005480811 0.009126903 -0.000028020 0.009335237 0.002057633 -0.007531604 -0.001170584 0.005495409 -0.000799566 0.001062139 -0.001645243 0.004916120 0.006045741 -0.005175332 -0.000653617 0.000713961 -0.000454179 -0.006029736 -0.000805426 -0.000556492 -0.006226201 -0.000835113 -0.006457351 0.001914379 0.004628608 0.003341926 0.003294163 0.001989023 -0.001707420 -0.006084890 0.001585856 -0.004649406 0.003504889 -0.006739086 0.001769465 0.001923560 -0.005640348 0.000040310 0.004243019 0.005763283 0.004183467 -0.000089978 0.003395908 -0.005214050 -0.001461483 -0.002078587 0.002126534 -0.006143373 0.003000015 0.004653668 0.002457039 0.003514333 -0.005255006 0.001958122 -0.000589960 -0.005411242 -0.001818094 -0.005379365 0.004383581 0.007302040 0.006560994 0.002255891 0.006934532 -0.001671144 0.004825382 0.003436529 -0.001493404 -0.009774486 0.001324692 -0.002248392 -0.002109021 -0.008110283 0.088431806 0.017749683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1981.34317074028 -1981.34321341003 -0.000042669759 -1981.34324112737 -0.000027717334 -1981.34323817188 0.000002955484 -1981.34324215826 -0.000003986376 -1981.34324210900 0.000000049264 -1981.34324229662 -0.000000187627 -1981.34324231238 -0.000000015758 -1981.34324231338 -0.000000000998 -1981.34324231342 -0.000000000041 -1981.34324231348 -0.000000000061 -1981.34324231 11 1.973741935036e+03 -9.004226324002e+03 2.885429229055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -88.106793 -76.505837 -76.501401 -18.804045 -18.803283 -18.782137 -18.779979 -18.760796 -18.735443 -14.016487 -9.962236 -9.961730 -9.959048 -9.955875 -9.940641 -9.937300 -9.889253 -9.886622 -9.882505 -9.881160 -7.706819 -6.476404 -6.470607 -5.730090 -5.725926 -5.715827 -4.693117 -4.692420 -4.691849 -4.687265 -4.686787 -4.686103 -0.973963 -0.958720 -0.937612 -0.915749 -0.890783 -0.874134 -0.828868 -0.731609 -0.712129 -0.703089 -0.667455 -0.640049 -0.636093 -0.622164 -0.621320 -0.579982 -0.552734 -0.530591 -0.526033 -0.515107 -0.480427 -0.466515 -0.463254 -0.439648 -0.431668 -0.419160 -0.412301 -0.407083 -0.403918 -0.402130 -0.398394 -0.392004 -0.387273 -0.379039 -0.375489 -0.368898 -0.352620 -0.346533 -0.344002 -0.341635 -0.340269 -0.330587 -0.323564 -0.320937 -0.317719 -0.316509 -0.311931 -0.309968 -0.301031 -0.289919 -0.279299 -0.260795 -0.260290 -0.253279 -0.252519 -0.250706 -0.247431 -0.236039 -0.234204 -0.225588 -0.211350 -0.101450 -0.038079 -0.024067 -0.005730 0.008835 0.025762 0.031747 0.042274 0.057013 0.070776 0.080767 0.087876 0.089164 0.093403 0.102607 0.107080 0.110764 0.114076 0.117495 0.122641 0.124443 0.128628 0.130042 0.141280 0.153085 0.155332 0.160438 0.162978 0.165753 0.166307 0.170850 0.172517 0.178724 0.180040 0.184510 0.188566 0.194748 0.196461 0.198185 0.199539 0.201817 0.216790 0.219812 0.223101 0.226648 0.238364 0.243980 0.245314 0.254814 0.266494 0.271564 0.282485 0.283593 0.286190 0.290219 0.299179 0.300164 0.306312 0.313949 0.327759 0.328393 0.332344 0.340598 0.343784 0.357875 0.364474 0.368400 0.373049 0.384535 0.403405 0.410781 0.427446 0.430978 0.448406 0.459133 0.466554 0.477992 0.507949 0.515164 0.540177 0.557787 0.564506 0.594266 0.601137 0.610528 0.618486 0.639474 0.652671 0.661432 0.681632 0.687265 0.710593 0.731218 0.748326 0.753042 0.777667 0.786682 0.800333 0.810153 0.819288 0.824780 0.838434 0.840162 0.854251 0.873202 0.884188 0.887439 0.896176 0.909412 0.917767 0.940648 0.963137 0.965367 0.971191 0.976905 0.987952 0.995816 1.011897 1.015642 1.030259 1.046135 1.053009 1.062807 1.073015 1.078125 1.091725 1.095690 1.096330 1.101049 1.105003 1.118970 1.122334 1.127175 1.150169 1.169008 1.194674 1.219617 1.234654 1.253722 1.273094 1.290227 1.320201 1.370148 1.476428 1.510354 1.542248 1.637146 1.645403 1.751425 4.604844 4.692295 4.699164 4.714321 4.739523 4.778849 5.126706 5.137120 5.190152 6.195874 6.261267 7.365802 22.468181 22.472689 22.473751 22.490672 22.494892 22.611176 22.623821 22.630874 22.634008 22.635520 31.455227 41.424729 41.442347 41.458403 41.503202 41.514338 41.555879 166.551107 166.622233 191.596266 121.096205 106.132849 106.133514 29.118373 29.118186 29.117510 29.117745 29.119148 29.118907 22.047429 15.961758 15.961837 15.959734 15.959126 15.959420 15.957107 15.956256 15.956237 15.956290 15.956256 18.393936 15.607281 15.609229 17.454492 17.460940 17.474626 14.673070 14.672887 14.675098 14.672544 14.677199 14.675266 2.514201 2.448083 2.682214 2.627542 2.836271 2.687553 2.055153 1.801864 1.612592 1.580197 1.807840 1.772267 1.858563 1.366185 1.365925 1.921187 1.729216 1.596115 2.110705 1.566547 1.421054 1.778250 1.472379 1.373887 1.526135 1.551957 1.171245 1.182104 1.187836 1.227622 1.200198 1.630814 1.645958 1.239762 1.404718 1.666757 1.695663 1.352553 1.354695 1.080671 1.207709 1.410944 1.593989 1.497673 1.617613 2.001132 1.227649 1.283487 2.127827 1.699555 1.885444 2.164892 2.229054 2.175267 2.202156 2.148268 2.144981 2.037134 2.243523 2.120262 1.997477 3.094363 3.073876 2.572784 2.603675 2.479617 2.513326 2.213345 2.204128 2.204505 2.073584 1.810532 1.359658 1.622799 1.650064 1.568892 1.364134 1.257199 1.262732 1.258461 1.305457 1.293995 1.389108 1.231500 1.308799 1.238807 1.211378 1.254719 1.204966 1.034643 1.156892 1.188608 1.183648 1.299604 1.064103 1.283347 1.135808 1.095939 1.063457 1.270438 1.111012 1.429775 1.351931 1.330618 1.394228 1.730956 1.348972 1.423803 1.407221 1.390425 1.401954 1.501403 1.576610 1.477293 1.940278 1.469405 1.516879 1.601750 1.467670 1.895805 1.474655 1.050825 1.842087 1.343355 1.837892 2.205199 1.761373 2.221435 1.740788 2.131862 2.585824 2.520869 2.389195 2.659390 2.496909 2.423928 2.453807 2.650723 2.546669 2.651763 2.609270 2.332195 2.470208 2.544374 2.535783 2.478511 2.369332 2.467617 2.392414 2.503242 2.452174 2.663825 2.669353 2.605184 2.814649 2.581464 2.725752 2.801134 2.658981 2.704914 2.838298 2.849183 2.800566 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74114 1.22720 0.97946 1.00727 1.08698 0.89523 1.79378 1.80657 1.79229 0.21181 0.20997 0.21284 0.63511 0.79854 0.60212 0.52139 0.84215 0.62482 0.74223 1.22734 0.95377 1.02708 1.04240 0.20076 1.82902 1.82849 1.83163 0.16574 0.16578 0.16455 0.55075 0.54226 0.58482 0.28913 0.30521 0.16510 0.74235 1.22715 0.95583 1.02580 1.03318 0.43731 1.82884 1.82825 1.83013 0.16562 0.16608 0.16479 0.54528 0.53290 0.56369 0.30083 0.30110 0.27497 1.13246 0.85932 0.93940 0.96385 1.11814 1.00781 1.26650 0.39926 0.33562 0.51637 1.13247 0.85933 0.93857 0.96947 1.13056 1.04548 1.21053 0.42450 0.32231 0.49326 1.13270 0.85907 0.96235 1.01186 1.20772 1.16637 0.94366 0.49741 0.49334 0.35131 1.13249 0.85933 0.94468 0.94811 1.18918 1.05975 1.13281 0.43059 0.35174 0.42543 1.13247 0.85936 0.94087 0.95164 1.13134 1.08572 1.17095 0.41715 0.34970 0.47664 1.13274 0.85904 0.96736 1.01602 1.13884 1.14202 1.02287 0.47145 0.47143 0.38583 1.15914 0.83134 0.80120 0.79406 0.97098 1.15674 0.98409 0.27002 0.48340 0.28786 1.17455 0.81411 0.75282 0.53052 0.74911 0.83353 0.92533 0.06063 0.02702 0.08056 1.17454 0.81411 0.75198 0.52487 0.91463 0.68664 0.90780 0.09193 0.04766 0.04062 1.17435 0.81428 0.73397 0.60799 0.82803 0.87830 0.91531 0.06069 0.12865 0.16812 1.17443 0.81414 0.72484 0.77871 0.81371 0.88797 0.91243 0.16139 0.17254 0.21215 1.17424 0.81434 0.72819 0.68044 0.90579 0.93915 0.87121 0.18378 0.23467 0.13634 1.17425 0.81431 0.72823 0.68102 0.91815 0.86981 0.92568 0.19867 0.13130 0.22382 1.17424 0.81435 0.72734 0.68154 0.90395 0.92200 0.89176 0.18461 0.20388 0.16435 1.17425 0.81431 0.72779 0.68328 0.91411 0.91937 0.87956 0.20600 0.20426 0.14869 1.17438 0.81438 0.75065 0.67347 0.88033 0.88960 0.85399 0.14750 0.15876 0.13698 1.17440 0.81442 0.75158 0.66967 0.93054 0.76734 0.92016 0.18352 0.10141 0.16861 0.51705 0.26592 0.51705 0.27586 0.48632 0.16357 0.50721 0.20240 0.50984 0.23590 0.50521 0.18607 0.50714 0.21245 0.50852 0.27380 0.50798 0.29064 0.50720 0.23246 0.50806 0.26871 0.50781 0.28882 0.50944 0.25418 0.50526 0.22117 0.50793 0.28840 0.50848 0.27807 0.50964 0.25861 0.50770 0.28620 0.50819 0.26934 0.51101 0.24478 0.51077 0.24476 0.50886 0.25255 0.51106 0.24545 0.51209 0.25142 0.51019 0.24255 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S P P O O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.011322 1.383952 1.075902 -0.538733 -0.526477 -0.625795 -0.474108 -0.515830 -0.607595 -0.738847 0.051806 0.045208 -0.309714 -0.652302 -0.668157 -0.665235 -0.668009 -0.671616 -0.480050 -0.481646 0.217032 0.207092 0.350114 0.290397 0.254259 0.308716 0.280413 0.217688 0.201382 0.260334 0.223231 0.203368 0.236382 0.273568 0.203666 0.213456 0.231749 0.206104 0.222469 0.244207 0.244472 0.238597 0.243486 0.236488 0.247255 0.00000 -3.09373147e-01 -1.46128095e-01 -3.73147545e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7863 -0.3714 -0.9484 1.2868 -113.3375 -129.3153 -157.7184 -2.3789 -8.5040 -2.0849 20.1196 4.1418 -24.2613 -2.3789 -8.5040 -2.0849 -34.8806 33.3839 -123.2956 18.2740 34.6904 -22.5271 42.3467 -0.9861 -26.9830 5.2213 -10318.5882 -2911.6477 -1115.5312 733.9302 374.5100 826.9944 2.7706 422.7112 -0.6263 -1970.1919 -2307.8018 -710.6077 -78.0750 143.8541 389.7172 0 -1981.3432423 6.733E-9 9.51E-6 14.9584083,3.079294,-18.0377023,-1.7686862,-6.3225072,-1.5500521 C01 [X(C10H25N1O6P2S1)] -0.3093731 -0.1461281 -0.3731475 @ 0.000015882 -0.000000089 -0.000006086 0.000021847 0.000012290 -0.000013072 -0.000010411 -0.000010062 0.000021535 -0.000015132 -0.000008221 -0.000003851 -0.000015309 0.000001116 0.000024344 0.000018803 0.000004580 0.000015175 0.000007372 0.000004703 0.000011548 -0.000015542 -0.000013166 -0.000006995 0.000009213 0.000000747 -0.000020168 -0.000018383 0.000025507 -0.000016813 0.000015525 -0.000006372 0.000013026 0.000020216 -0.000010208 -0.000025651 0.000009023 -0.000019865 0.000002438 -0.000011240 0.000001463 0.000009951 -0.000006054 -0.000004614 0.000004288 0.000004851 0.000001852 0.000000044 -0.000026002 0.000018215 -0.000024201 -0.000011825 0.000012993 0.000001002 0.000002939 -0.000000220 0.000005604 0.000011164 0.000002618 0.000011378 0.000003415 -0.000001601 0.000001053 -0.000005659 -0.000009984 -0.000010712 0.000005696 0.000001315 -0.000000994 -0.000003603 -0.000004638 -0.000001769 -0.000001905 0.000009464 -0.000003319 -0.000001561 0.000005039 0.000001962 0.000001514 0.000003325 0.000000682 -0.000001333 -0.000004162 0.000004392 0.000000641 0.000000890 0.000004515 -0.000001967 -0.000003274 -0.000002092 0.000000969 0.000001148 0.000006545 0.000000063 0.000001076 0.000007577 0.000001393 0.000003381 0.000004918 -0.000005109 0.000000794 -0.000006826 0.000000754 -0.000004301 -0.000003803 0.000006272 0.000000018 0.000010022 -0.000000446 -0.000002136 -0.000005994 -0.000003377 -0.000006410 -0.000007247 0.000003584 -0.000006707 -0.000016316 -0.000000621 -0.000000263 0.000009448 0.000000601 -0.000000772 0.000004851 -0.000001118 0.000002727 0.000006311 0.000000091 0.000002263 -0.000002241 -0.000002316 -0.000000305 -0.000000032 -0.000002917 -0.000000153 -0.000004426 324.12262199999986 AuxInfo=1/0/N:15,16,17,18,13,14,11,12,10,6,4,5,2,1;19,20,9,7,8,3/E:(1,2,3,4)(7,8)(11,12);(1,2)(4,5)/CRV:10.1,13.4,14.1;3.1/rA:45S1P4POOO1OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3;s3;s3;s2;s4;s5;s10;s1s13;s11;s11;s12;s12;s7;s8;s11;s12;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000090124 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C10H25NO6P2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.12262199999986 0 1 AuxInfo=1/0/N:15,16,17,18,13,14,11,12,10,6,4,5,2,1;19,20,9,7,8,3/E:(1,2,3,4)(7,8)(11,12);(1,2)(4,5)/CRV:10.1,13.4,14.1;3.1/rA:45S1P4POOO1OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3;s3;s3;s2;s4;s5;s10;s1s13;s11;s11;s12;s12;s7;s8;s11;s12;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10533.inp" -scrdir="/scratch/" chk=000090124-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 000090124 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 32 31 31 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000074 0.071656 0.025806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.173593e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2163.7119690953 274 616 274 93 93 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.12262199999986 AuxInfo=1/0/N:15,16,17,18,13,14,11,12,10,6,4,5,2,1;19,20,9,7,8,3/E:(1,2,3,4)(7,8)(11,12);(1,2)(4,5)/CRV:10.1,13.4,14.1;3.1/rA:45S1P4POOO1OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3;s3;s3;s2;s4;s5;s10;s1s13;s11;s11;s12;s12;s7;s8;s11;s12;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.247778 0.000000 2.286764 6.287440 0.000000 6.033315 1.719084 6.914444 0.000000 6.739069 1.743084 7.544664 2.622678 0.000000 4.944265 1.595484 6.489667 2.864960 2.820185 0.000000 3.235913 6.839773 1.735023 7.049223 8.194231 7.194595 0.000000 3.069283 7.793985 1.735582 8.534114 9.051195 7.780351 2.743307 0.000000 3.352378 6.001474 1.590428 6.714279 6.956509 6.485435 2.733362 2.834836 0.000000 4.207077 1.714378 4.782483 2.655909 2.808190 2.743766 5.394316 6.360080 4.334876 0.000000 7.381649 2.799804 8.394392 1.510266 3.127300 3.588692 8.472452 9.993391 8.224194 4.094499 0.000000 7.103070 2.792981 7.925892 4.061950 1.507565 3.322680 8.843123 9.278419 7.235776 3.562466 4.535321 0.000000 2.868913 2.798600 3.609246 3.887735 4.024075 3.111997 4.529326 5.050820 3.377901 1.474909 5.319027 4.427626 0.000000 1.913356 3.506404 3.121661 4.143326 5.068591 3.540455 3.679234 4.534322 3.552476 2.493056 5.533806 5.693070 1.544275 0.000000 8.485249 3.664152 9.215453 2.465033 3.319206 4.759184 9.265555 10.881290 8.820731 4.758724 1.533236 4.694551 6.156599 6.586951 0.000000 7.638076 3.901175 8.726324 2.422579 4.593933 4.414201 8.551958 10.289680 8.784473 5.000365 1.531776 5.992649 6.045506 5.872190 2.571440 0.000000 7.682328 3.461770 8.845158 4.705988 2.490182 3.351679 9.808141 10.093112 8.339707 4.607437 4.854639 1.535646 5.298183 6.387906 5.198963 6.216890 0.000000 8.305157 4.010013 8.827426 4.966338 2.405367 4.803040 9.716085 10.208373 7.915559 4.542785 5.311717 1.531414 5.516965 6.874946 5.024055 6.836380 2.571759 0.000000 3.583554 7.657787 2.775889 7.764386 9.160009 7.810871 1.481608 3.156357 4.100176 6.397792 9.095314 9.863675 5.490813 4.329315 10.026890 8.956994 10.692906 10.854901 0.000000 4.359560 8.705733 2.766294 9.541835 9.781623 8.779450 3.793030 1.484448 3.168631 7.182182 11.031169 9.862640 5.911220 5.697596 11.804020 11.451409 10.752839 10.645463 4.375618 0.000000 7.535991 2.777348 8.762814 2.135133 2.951638 3.165044 9.011523 10.285961 8.619917 4.361089 1.108514 4.141183 5.480374 5.779689 2.180921 2.179566 4.130347 5.046258 9.611772 11.321305 0.000000 6.325266 2.840288 7.083168 4.362478 2.129468 3.240053 8.140526 8.352444 6.367006 3.140988 5.130887 1.110256 3.710036 5.092673 5.447302 6.502187 2.182854 2.178315 9.192683 8.872489 4.816446 0.000000 4.730064 2.378920 4.865320 2.803634 3.117639 3.667174 5.284698 6.531478 4.220574 1.020963 4.243365 3.992475 2.154737 3.032513 4.642882 5.131536 5.221267 4.678401 6.400799 7.271252 4.716835 3.659572 0.000000 3.033401 3.671747 3.061475 4.693187 4.627629 4.149322 4.149875 4.507377 2.445822 2.097868 6.162236 4.895746 1.104186 2.190352 6.831675 6.930642 5.931898 5.769554 5.312876 5.164458 6.397834 4.065336 2.365976 0.000000 3.051712 2.913414 4.180253 4.329230 4.015439 2.751306 5.323211 5.370430 4.019443 2.117476 5.621625 4.104127 1.103590 2.170912 6.528794 6.431291 4.750024 5.328337 6.183161 6.179944 5.564156 3.281778 2.988024 1.790848 0.000000 2.430883 3.269758 4.097928 3.830884 4.966727 2.953091 4.528726 5.364384 4.647633 2.823158 5.054961 5.656370 2.195626 1.103570 6.287640 5.263765 6.121171 6.969318 4.922991 6.606261 5.190614 5.188956 3.524903 3.107173 2.483009 0.000000 2.491177 3.882867 3.038412 4.100880 5.414074 4.238125 3.087059 4.610964 3.463984 2.749783 5.513819 6.234158 2.209062 1.102672 6.469326 5.705072 7.059954 7.291347 3.782686 5.787991 5.960401 5.720984 2.939372 2.589283 3.103898 1.799728 0.000000 8.541429 4.120321 9.043383 2.707342 3.935636 5.379196 8.926702 10.750249 8.618209 4.872028 2.177402 5.364626 6.280501 6.629206 1.104502 2.813251 6.073680 5.593151 9.704747 11.655298 3.097431 6.005040 4.545484 6.850727 6.820922 6.445388 6.332484 0.000000 9.462458 4.596061 10.279651 3.436357 4.146080 5.506256 10.302243 11.934493 9.918750 5.816666 2.177994 5.394278 7.190512 7.579233 1.106267 2.850771 5.678347 5.640676 11.007068 12.882627 2.538313 6.254418 5.743222 7.902699 7.500386 7.194296 7.479563 1.792828 0.000000 8.488989 3.436643 9.144323 2.712145 2.602320 4.631542 9.365301 10.796585 8.595028 4.498400 2.175767 3.852224 5.935529 6.616042 1.102430 3.516057 4.476209 3.989932 10.248694 11.615593 2.506534 4.675121 4.376286 6.529371 6.230989 6.418339 6.596867 1.796073 1.796945 0.000000 7.649896 4.311862 8.500379 2.646934 5.058796 5.046805 8.136551 10.104647 8.546527 5.082666 2.174613 6.532712 6.136939 5.871978 2.828534 1.104232 6.965645 7.277802 8.541439 11.256156 3.094386 6.970404 5.023575 6.918243 6.694224 5.398990 5.500479 2.620534 3.219999 3.819148 0.000000 8.688329 4.803276 9.827270 3.403552 5.267655 5.217408 9.635914 11.379617 9.884515 6.026591 2.175621 6.608050 7.098146 6.947683 2.831707 1.105671 6.675637 7.365819 9.999747 12.550400 2.550890 7.237755 6.157249 7.995397 7.423591 6.291700 6.802770 3.165315 2.663945 3.841697 1.793050 0.000000 7.033735 3.874299 8.332269 2.674099 4.891570 4.029506 8.178694 9.804589 8.569163 4.952073 2.182023 6.195588 5.771677 5.396290 3.521884 1.102921 6.299321 7.234467 8.449663 11.039708 2.500796 6.582831 5.249614 6.736433 6.084835 4.640545 5.312724 3.822079 3.850739 4.342983 1.792156 1.795252 0.000000 7.023418 3.132658 8.413703 4.454981 2.750075 2.555343 9.365255 9.607208 8.098596 4.378980 4.655760 2.183115 4.897584 5.805757 5.317719 5.859321 1.103217 3.520242 10.132359 10.371148 3.854104 2.516775 5.149957 5.669894 4.258474 5.402592 6.555360 6.202824 5.819075 4.786864 6.664865 6.358320 5.758480 0.000000 8.180855 4.423144 9.316119 5.768653 3.452688 4.195015 10.418296 10.449486 8.755738 5.372982 5.960341 2.177876 5.892449 7.064295 6.255438 7.318742 1.106188 2.849308 11.331869 11.003121 5.223727 2.533589 5.994610 6.420207 5.219044 6.855914 7.811517 7.117619 6.706195 5.474184 8.069204 7.763508 7.372858 1.795917 0.000000 8.532219 3.899481 9.707290 4.802606 2.740019 3.904358 10.555471 11.023348 9.207759 5.246765 4.612015 2.178787 6.112077 7.117138 4.785678 5.972879 1.104728 2.810100 11.416752 11.727134 3.806745 3.099397 5.769608 6.788979 5.666074 6.774664 7.702440 5.752965 5.073423 4.071137 6.780896 6.264219 6.171958 1.797221 1.792768 0.000000 8.134768 4.107154 8.381351 4.933564 2.639700 5.161478 9.205879 9.806671 7.340794 4.273460 5.461608 2.182600 5.293178 6.686619 5.056760 6.955431 3.523480 1.103032 10.424958 10.174338 5.415715 2.504673 4.188598 5.378499 5.289261 6.933592 6.979796 5.416755 5.788071 4.026195 7.234664 7.565493 7.410451 4.349911 3.851532 3.818499 0.000000 8.812732 4.887637 9.325165 5.993954 3.389837 5.473369 10.352932 10.593130 8.364932 5.332253 6.347287 2.175375 6.118483 7.543426 6.096434 7.867552 2.834307 1.105557 11.514169 10.924196 5.993308 2.543989 5.526613 6.289496 5.790599 7.666436 8.048226 6.690713 6.659660 5.058567 8.348854 8.378719 8.214109 3.846448 2.664909 3.165157 1.795335 0.000000 9.087520 4.378951 9.671827 5.034054 2.642329 5.205685 10.445483 11.113880 8.801852 5.167398 5.071273 2.174275 6.287364 7.542812 4.564571 6.597220 2.824681 1.104282 11.546985 11.612869 4.776321 3.094409 5.251351 6.628410 6.152589 7.539962 7.894153 5.205264 5.006107 3.493903 7.076253 6.979849 7.111315 3.818694 3.213985 2.612378 1.791734 1.792623 0.000000 4.523808 8.080594 3.663652 7.961518 9.568217 8.358990 2.054501 4.162600 4.785599 6.857089 9.231683 10.396134 6.138171 4.962602 10.096591 8.970882 11.271476 11.334080 1.099972 5.261183 9.847265 9.801273 6.741339 5.983431 6.931623 5.504598 4.225039 9.672201 11.048510 10.398337 8.437629 9.981942 8.517709 10.738728 11.975899 11.926884 10.857507 12.059544 11.961092 0.000000 4.009723 8.531733 3.052133 8.759513 10.014454 8.599327 2.135526 2.793382 4.428722 7.230341 10.111083 10.614390 6.193750 5.107174 11.056807 10.006341 11.424618 11.607023 1.103637 3.880110 10.582757 9.871560 7.269271 5.923998 6.785446 5.719300 4.705143 10.758281 12.047775 11.237689 9.622233 11.051046 9.468213 10.851925 11.994939 12.204129 11.177434 12.200388 12.355083 1.812189 0.000000 3.033627 7.184751 3.020051 7.309113 8.783252 7.161883 2.139080 3.467547 4.464777 6.102137 8.578890 9.498419 5.167008 3.822564 9.636235 8.374338 10.196955 10.602623 1.105670 4.865209 9.020174 8.862605 6.253994 5.200247 5.763085 4.214347 3.404776 9.404077 10.577379 9.903585 8.048778 9.394945 7.764495 9.550443 10.854251 10.902459 10.276389 11.272509 11.264817 1.811184 1.809267 0.000000 4.917658 9.552926 3.653591 10.429920 10.669762 9.491627 4.586552 2.052954 4.235029 8.096038 11.900920 10.699090 6.760492 6.462415 12.740711 12.280522 11.501204 11.533051 4.886213 1.099888 12.144622 9.688105 8.256329 6.088673 6.924995 7.283803 6.619208 12.626347 13.807071 12.566760 12.117679 13.371183 11.803273 11.066647 11.706348 12.498683 11.113711 11.768937 12.515017 5.791295 4.193797 5.309640 0.000000 5.036389 9.130326 3.077936 9.833898 10.164644 9.369217 3.708218 2.143040 3.262591 7.524917 11.337081 10.327124 6.380233 6.170055 12.017084 11.732898 11.326146 11.011700 4.371381 1.104182 11.720778 9.370649 7.466869 5.555096 6.797426 7.141795 6.078046 11.770976 13.108406 11.842710 11.440678 12.837914 11.388972 11.004948 11.619128 12.266491 10.444817 11.331192 11.956471 5.083299 3.870083 5.078511 1.810107 0.000000 4.432867 8.333235 2.979291 9.312049 9.265500 8.423357 4.327681 2.143286 2.929065 6.813954 10.799825 9.208968 5.555295 5.624367 11.514522 11.360430 10.109066 9.926388 5.129208 1.103573 11.033381 8.179746 6.926686 4.727184 5.722030 6.560073 5.841461 11.421392 12.596427 11.229639 11.227902 12.454150 10.996475 9.794264 10.280502 11.112782 9.462731 10.124634 10.932329 6.033737 4.791204 5.531595 1.810779 1.805346 0.000000 C10H25NO6P2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.12262199999986 AuxInfo=1/0/N:15,16,17,18,13,14,11,12,10,6,4,5,2,1;19,20,9,7,8,3/E:(1,2,3,4)(7,8)(11,12);(1,2)(4,5)/CRV:10.1,13.4,14.1;3.1/rA:45S1P4POOO1OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3;s3;s3;s2;s4;s5;s10;s1s13;s11;s11;s12;s12;s7;s8;s11;s12;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4146044 0.0985904 0.0883042 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= 16653 NPrTT= 79893 LenC2= 13082 LenP2D= 37318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.35D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 257 257 257 257 257 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1980.45222286925 -1979.35822805302 1.093994816233 -1980.47249793926 -1.114269886244 -1979.36362628416 1.108871655105 -1981.30134140596 -1.937715121800 -1981.28445863099 0.016882774971 -1981.29938466528 -0.014926034290 -1981.34076141936 -0.041376754088 -1981.34294930932 -0.002187889952 -1981.34296480710 -0.000015497785 -1981.34298013581 -0.000015328713 -1981.34293851404 0.000041621777 -1981.34293586514 0.000002648899 -1981.34293938529 -0.000003520155 -1981.34293930884 0.000000076453 -1981.34293949328 -0.000000184442 -1981.34293950470 -0.000000011418 -1981.34293950506 -0.000000000360 -1981.34293950522 -0.000000000158 -1981.34293950525 -0.000000000036 -1981.34293951 20 1.973743415857e+03 -9.004229782402e+03 2.885431457945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133252. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 3.20D+02 5.39D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 2.02D+02 1.61D+00. 135 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 9.26D-01 1.27D-01. 135 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 3.11D-04 1.31D-03. 82 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 2.62D-08 1.59D-05. 10 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.54D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 2.59D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 634 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.703 -4.761 202.047 -2.375 2.859 175.213 367.651 -6.422 318.609 -1.511 11.464 390.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3724.500S 2017-06-17T02:08:07.000+02:00 -88.10674 -76.50581 -76.50136 -18.80404 -18.80327 -18.78212 -18.77997 -18.76079 -18.73538 -14.01641 -9.96225 -9.96173 -9.95905 -9.95587 -9.94063 -9.93729 -9.88925 -9.88662 -9.88250 -9.88117 -7.70678 -6.47638 -6.47058 -5.73005 -5.72588 -5.71578 -4.69310 -4.69240 -4.69183 -4.68723 -4.68676 -4.68607 -0.97396 -0.95871 -0.93761 -0.91574 -0.89078 -0.87411 -0.82884 -0.73159 -0.71213 -0.70309 -0.66745 -0.64004 -0.63608 -0.62217 -0.62132 -0.57997 -0.55272 -0.53059 -0.52603 -0.51509 -0.48042 -0.46651 -0.46325 -0.43964 -0.43165 -0.41915 -0.41230 -0.40708 -0.40392 -0.40213 -0.39839 -0.39200 -0.38727 -0.37903 -0.37548 -0.36889 -0.35261 -0.34653 -0.34400 -0.34164 -0.34026 -0.33058 -0.32356 -0.32093 -0.31771 -0.31651 -0.31193 -0.30997 -0.30102 -0.28991 -0.27929 -0.26079 -0.26028 -0.25327 -0.25251 -0.25069 -0.24742 -0.23600 -0.23417 -0.22556 -0.21131 -0.10144 -0.03805 -0.02405 -0.00572 0.00886 0.02581 0.03179 0.04231 0.05705 0.07079 0.08076 0.08790 0.08918 0.09342 0.10261 0.10709 0.11077 0.11408 0.11749 0.12264 0.12444 0.12864 0.13004 0.14128 0.15309 0.15535 0.16045 0.16298 0.16576 0.16631 0.17086 0.17251 0.17875 0.18007 0.18452 0.18858 0.19476 0.19647 0.19820 0.19955 0.20183 0.21680 0.21981 0.22310 0.22668 0.23837 0.24399 0.24534 0.25484 0.26651 0.27156 0.28249 0.28360 0.28619 0.29023 0.29916 0.30016 0.30636 0.31397 0.32776 0.32839 0.33236 0.34063 0.34381 0.35792 0.36447 0.36839 0.37305 0.38455 0.40342 0.41080 0.42747 0.43095 0.44851 0.45919 0.46657 0.47808 0.50804 0.51527 0.54027 0.55783 0.56462 0.59435 0.60121 0.61062 0.61854 0.63950 0.65271 0.66146 0.68165 0.68729 0.71061 0.73124 0.74838 0.75307 0.77770 0.78668 0.80034 0.81017 0.81929 0.82480 0.83846 0.84019 0.85424 0.87321 0.88420 0.88747 0.89617 0.90942 0.91778 0.94066 0.96318 0.96538 0.97120 0.97691 0.98796 0.99582 1.01191 1.01565 1.03030 1.04614 1.05302 1.06282 1.07303 1.07813 1.09173 1.09569 1.09634 1.10106 1.10500 1.11898 1.12235 1.12718 1.15018 1.16902 1.19469 1.21963 1.23465 1.25372 1.27311 1.29025 1.32022 1.37014 1.47645 1.51035 1.54225 1.63718 1.64545 1.75147 4.60487 4.69230 4.69917 4.71435 4.73955 4.77887 5.12674 5.13719 5.19022 6.19591 6.26131 7.36585 22.46818 22.47268 22.47375 22.49068 22.49491 22.61119 22.62382 22.63087 22.63400 22.63552 31.45530 41.42474 41.44235 41.45842 41.50321 41.51439 41.55590 166.55114 166.62227 191.59632 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S P P O O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.011238 1.385042 1.076663 -0.538819 -0.526616 -0.626133 -0.474220 -0.516003 -0.607702 -0.739138 0.051767 0.044900 -0.309484 -0.652627 -0.668154 -0.665201 -0.667925 -0.671489 -0.479971 -0.481682 0.217006 0.207126 0.350056 0.290345 0.254175 0.308709 0.280444 0.217690 0.201383 0.260326 0.223212 0.203353 0.236381 0.273564 0.203667 0.213459 0.231723 0.206080 0.222485 0.244183 0.244422 0.238562 0.243472 0.236492 0.247238 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S P P O O O O O O N C C C C C C C C C C 0.011238 1.385042 1.076663 -0.538819 -0.526616 -0.626133 -0.474220 -0.516003 -0.607702 -0.389082 0.268773 0.252027 0.235037 -0.063475 0.011244 -0.002255 0.022765 -0.011200 0.247195 0.245520 0.00000 2.43542456e-01 1.70065726e-01 -4.09761420e-01 2.59703353e+02 -4.76073668e+00 2.02047144e+02 -2.37492556e+00 2.85908317e+00 1.75213346e+02 -22.5926 -11.1954 -7.5840 -4.6514 -0.0010 0.0013 0.0022 5.1929 10.6230 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.5892 -8.0656 8.7709 11.8712 19.4038 23.9612 29.6629 48.4331 61.6205 66.6839 73.6603 80.6526 97.4974 101.0209 122.1647 127.2258 143.6675 168.9053 181.7463 192.2225 194.2276 197.7220 206.0508 226.8226 230.4792 233.0110 240.9057 246.5387 267.1117 288.5421 301.4922 329.0341 344.7991 354.7761 366.5582 373.7820 415.6142 422.4281 434.1346 460.3765 470.8575 487.0090 508.5234 603.3618 635.2952 659.7357 669.0827 682.0746 758.0035 789.6104 825.3151 848.9338 905.8561 913.6914 925.3344 928.3729 934.1927 937.9758 959.6733 961.8019 1008.2365 1027.9146 1032.9838 1041.9917 1094.8019 1097.8171 1109.5943 1110.4164 1114.6967 1122.6716 1129.6083 1151.0557 1152.2316 1179.0665 1181.6902 1182.6909 1254.0926 1305.1728 1318.3871 1322.5482 1330.8453 1333.0698 1374.1227 1376.6295 1378.9564 1390.8035 1391.9675 1394.3634 1420.5419 1430.7976 1435.6532 1450.7007 1452.9018 1454.5033 1455.4832 1463.4937 1464.7067 1465.2508 1467.6587 1468.6745 1469.6387 1474.6773 1487.3237 1489.4100 2974.1578 2983.7166 2983.8886 2985.8662 2990.8481 2991.1173 2992.9177 2994.9862 3018.5963 3031.8466 3080.2056 3080.6635 3082.8095 3087.1196 3090.1919 3090.7101 3095.9188 3099.4539 3102.7401 3103.1744 3108.2874 3114.7958 3131.3093 3134.9096 3571.5550 2.3000 3.5145 3.4972 3.3840 3.8449 4.3138 3.4616 3.6107 4.2441 2.7267 1.6335 1.5741 2.0233 4.5254 4.3555 3.3304 3.7112 3.6655 4.7145 1.6660 1.1258 1.5456 2.7423 3.5162 3.6724 1.5193 3.1415 1.5384 2.7921 3.9325 5.3472 3.1393 7.7557 2.5419 6.3393 3.6366 3.1329 4.3742 2.7674 2.2481 9.3426 3.6915 2.4674 10.9922 4.5329 7.2289 6.5423 4.4566 1.6453 2.4735 5.2520 4.7489 3.0051 3.1698 1.2428 1.2139 1.3354 1.3729 11.5688 10.6507 2.1780 4.2943 10.4091 3.8951 1.7418 2.0035 1.2327 2.6045 1.2447 1.2907 1.2945 2.0276 2.0113 1.2777 1.9449 1.9227 1.1931 1.1271 1.2533 1.4068 1.3194 1.3496 1.2014 1.2571 1.2502 1.2256 1.2320 1.2227 1.1180 1.1181 1.0776 1.0501 1.0509 1.0507 1.0512 1.0732 1.0495 1.0477 1.0534 1.0492 1.0502 1.0533 1.0479 1.0487 1.0856 1.0304 1.0357 1.0359 1.0360 1.0369 1.0294 1.0854 1.0606 1.0573 1.0989 1.0990 1.1059 1.1039 1.0988 1.0987 1.1056 1.1010 1.1008 1.1008 1.1005 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