Gaussian 09 GINC-KIMIK2072 CBGUSER 000108165 EM64L-G09RevD.01 31-Jul-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 287.14256099999983 0 1 AuxInfo=1/0/N:7,8,9,20,21,16,18,17,19,12,14,13,15,10,11,6,5,3,4,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,21.4/rA:40P4OOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29879.inp" -scrdir="/scratch/" chk=000108165.chk nprocshared=4 mem=3GB #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 000108165 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 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 3 4 5 6 10 11 7 8 9 22 23 24 25 26 27 28 29 30 12 14 13 15 16 31 17 32 18 33 19 34 20 35 21 36 20 37 21 38 39 40 1.6162 1.617 1.6169 1.5033 1.4281 1.3691 1.3691 1.5279 1.5272 1.528 1.0954 1.0966 1.094 1.0962 1.096 1.0949 1.0937 1.096 1.0956 1.391 1.3908 1.3907 1.3907 1.3949 1.0836 1.3949 1.0834 1.3949 1.0863 1.3949 1.0863 1.3947 1.0861 1.3948 1.0862 1.3949 1.0861 1.3949 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 2 2 2 7 7 8 6 6 6 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 3 3 12 4 4 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 1 1 1 2 3 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 5 4 5 5 6 10 11 7 8 9 8 9 9 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 14 14 13 15 15 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 20 37 37 21 38 38 18 39 39 19 40 40 104.8393 104.8523 114.7935 102.2606 114.3644 114.3741 120.0145 125.0295 125.0291 108.5547 107.5278 108.5621 110.6054 110.8915 110.592 111.5757 110.459 112.561 107.7262 108.5663 105.6712 110.7272 110.7455 111.8729 106.4059 108.45 108.446 112.5074 110.774 111.2684 106.1512 107.7308 108.1672 119.7081 119.7052 120.5867 119.7094 119.6982 120.5923 119.7059 122.9637 117.3299 119.7067 123.1482 117.1448 119.7002 120.5183 119.7815 119.6986 120.5116 119.7898 120.0006 120.0357 119.9636 119.9997 120.036 119.9643 120.0043 120.0003 119.9954 120.0057 120.0 119.9942 120.0022 120.0064 119.9914 119.9969 120.0011 120.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 3 3 14 14 3 3 12 12 4 4 15 15 4 4 13 13 10 10 31 31 11 11 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 2 2 2 3 3 3 4 4 4 6 6 6 10 10 11 11 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 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 6 6 6 10 10 10 11 11 11 7 8 9 12 14 13 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 31 16 31 18 33 18 33 17 32 17 32 19 34 19 34 20 35 20 35 21 36 21 36 20 37 20 37 21 38 21 38 18 39 18 39 19 40 19 40 16 39 16 39 17 40 17 40 -173.6548 -66.345 60.0114 -66.6072 -175.8115 59.9922 -173.3969 -64.2025 59.9873 59.9957 179.6861 -60.6353 0.0087 -179.981 0.0141 -179.9767 45.4131 165.2133 -76.9346 -72.3358 47.4645 165.3166 164.5917 -75.6081 42.244 58.8354 -58.9562 179.9357 177.2116 59.42 -61.688 -59.5423 -177.3339 61.5581 75.7451 -165.6197 -45.2549 -43.4291 75.2061 -164.4291 -166.5094 -47.8741 72.4906 -179.9627 0.2764 0.0268 -179.7341 179.9692 -0.0026 -0.0204 -179.9922 -179.9711 -0.1564 0.0196 179.8343 179.9788 0.0057 -0.0119 -179.9851 -0.0261 -179.939 179.7481 -0.1648 -0.0117 179.9575 -179.8374 0.1319 0.0132 -179.9908 179.9852 -0.0188 -0.0037 -179.9821 179.9696 -0.0087 0.0192 -179.9772 179.9321 -0.0643 -0.0038 179.9982 -179.973 0.029 -0.0127 179.9837 179.9913 -0.0123 0.0115 -179.9905 179.9899 -0.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 240 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= 14196 NPrTT= 71373 LenC2= 12518 LenP2D= 38726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.34D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00301 0.00377 0.00449 0.00491 0.01301 0.02055 0.02121 0.02155 0.02157 0.02157 0.02158 0.02158 0.02159 0.02162 0.02165 0.02169 0.02177 0.02183 0.02187 0.02193 0.02197 0.02218 0.02237 0.02328 0.02442 0.03167 0.03982 0.05499 0.05592 0.05672 0.05722 0.05747 0.05805 0.06833 0.08015 0.12333 0.12590 0.14327 0.15149 0.15760 0.15910 0.15988 0.15993 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16007 0.16015 0.16018 0.16028 0.16053 0.16096 0.16199 0.16280 0.16489 0.17011 0.18220 0.20538 0.21715 0.21989 0.21999 0.22003 0.22220 0.23128 0.23517 0.24880 0.25479 0.27414 0.28357 0.29887 0.30111 0.30872 0.34049 0.34108 0.34142 0.34213 0.34225 0.34260 0.34286 0.34405 0.34718 0.35208 0.35240 0.35257 0.35259 0.35267 0.35271 0.35276 0.35477 0.35580 0.36457 0.36585 0.41113 0.42369 0.42589 0.42663 0.43173 0.46279 0.46491 0.46514 0.46626 0.46705 0.46913 0.47131 0.47671 0.48510 0.50529 0.51212 0.57817 0.67383 RFO step: Lambda=-3.71711578D-08. 1 2 0.00115891 0.00000044 0.00000022 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.21281 3.27181 3.26707 3.00969 2.90750 2.70303 2.70582 2.90979 2.90245 2.90915 2.08511 2.08811 2.08773 2.08431 2.08416 2.08849 2.08533 2.08920 2.08564 2.67021 2.66524 2.66945 2.66439 2.67155 2.06878 2.67136 2.06869 2.66875 2.06695 2.66898 2.06698 2.67212 2.07041 2.67223 2.07031 2.67409 2.07015 2.67386 2.07011 2.06959 2.06959 1.77278 1.76243 2.06935 1.72268 2.04526 2.03481 2.13435 2.14478 2.14677 1.91130 1.76657 1.88436 1.95950 1.96617 1.96340 1.93232 1.91042 1.94251 1.89370 1.90185 1.88171 1.92715 1.93108 1.91473 1.89376 1.89664 1.89985 1.93487 1.91432 1.92670 1.89457 1.90051 1.89203 2.13836 2.01689 2.12655 2.13517 2.01866 2.12764 2.06654 2.10138 2.11526 2.06630 2.10040 2.11647 2.07522 2.08061 2.12736 2.07460 2.08143 2.12715 2.10772 2.07984 2.09558 2.10720 2.08029 2.09567 2.10080 2.08449 2.09787 2.10057 2.08471 2.09787 2.08945 2.09699 2.09675 2.08998 2.09671 2.09650 2.82840 -1.68565 0.55989 -1.39109 3.09125 0.89238 -3.10865 -1.29917 0.90694 0.85265 2.92429 -1.29388 -0.72291 2.47414 -0.76297 2.44042 0.90412 2.99092 -1.21398 -1.04365 1.04315 3.12143 3.00136 -1.19502 0.88326 0.99767 -1.09917 3.08761 3.03426 0.93741 -1.15899 -1.00930 -3.10614 1.08064 1.12156 -3.06966 -0.98594 -0.99113 1.10084 -3.09863 3.05593 -1.13529 0.94843 -3.09173 0.04804 -0.00904 3.13073 3.08496 -0.05571 -0.00158 3.14093 -3.08380 0.06370 -0.00783 3.13967 3.07759 -0.06632 -0.00250 3.13678 0.01140 -3.13944 -3.12835 0.00399 0.01147 -3.13629 -3.13608 -0.00065 0.01003 -3.13794 -3.13251 0.00271 0.00936 -3.14007 -3.12986 0.00389 -0.00323 3.13566 -3.13548 0.00340 -0.00485 3.13725 -3.14022 0.00187 -0.00770 3.13660 3.14032 0.00143 -0.00578 3.13531 -3.13947 0.00162 0.00005 0.00000 -0.00004 -0.00004 -0.00003 0.00002 0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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-0.00011 -0.00004 -0.00011 0.00003 0.00003 0.00004 0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00008 0.00008 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00002 3.21298 3.27172 3.26687 3.00975 2.90734 2.70303 2.70589 2.90979 2.90247 2.90920 2.08511 2.08812 2.08773 2.08432 2.08415 2.08849 2.08532 2.08921 2.08564 2.67020 2.66523 2.66943 2.66438 2.67155 2.06879 2.67137 2.06870 2.66875 2.06695 2.66899 2.06698 2.67212 2.07041 2.67224 2.07031 2.67410 2.07016 2.67387 2.07011 2.06959 2.06959 1.77286 1.76237 2.06931 1.72269 2.04519 2.03490 2.13434 2.14474 2.14676 1.91134 1.76653 1.88453 1.95948 1.96611 1.96333 1.93236 1.91038 1.94248 1.89373 1.90187 1.88169 1.92707 1.93110 1.91477 1.89377 1.89662 1.89988 1.93487 1.91431 1.92671 1.89456 1.90053 1.89202 2.13832 2.01692 2.12656 2.13513 2.01866 2.12768 2.06655 2.10134 2.11529 2.06628 2.10041 2.11649 2.07521 2.08062 2.12735 2.07458 2.08146 2.12714 2.10772 2.07984 2.09559 2.10720 2.08028 2.09569 2.10081 2.08449 2.09787 2.10058 2.08471 2.09787 2.08945 2.09700 2.09674 2.08998 2.09672 2.09649 2.82744 -1.68658 0.55900 -1.39008 3.09230 0.89336 -3.10894 -1.29938 0.90670 0.85284 2.92445 -1.29375 -0.72298 2.47407 -0.76306 2.44035 0.90424 2.99108 -1.21389 -1.04349 1.04335 3.12156 3.00170 -1.19466 0.88356 0.99762 -1.09920 3.08752 3.03422 0.93739 -1.15907 -1.00950 -3.10632 1.08040 1.12180 -3.06943 -0.98573 -0.99102 1.10093 -3.09855 3.05617 -1.13506 0.94865 -3.09177 0.04793 -0.00908 3.13062 3.08499 -0.05568 -0.00155 3.14096 -3.08379 0.06373 -0.00784 3.13968 3.07757 -0.06632 -0.00249 3.13680 0.01141 -3.13944 -3.12827 0.00406 0.01149 -3.13628 -3.13608 -0.00067 0.01002 -3.13794 -3.13251 0.00271 0.00934 -3.14007 -3.12989 0.00388 -0.00322 3.13568 -3.13546 0.00343 -0.00488 3.13725 -3.14024 0.00189 -0.00771 3.13658 3.14029 0.00140 -0.00575 3.13531 -3.13946 0.00160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.005578 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.222814e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 3 4 5 6 10 11 7 8 9 22 23 24 25 26 27 28 29 30 12 14 13 15 16 31 17 32 18 33 19 34 20 35 21 36 20 37 21 38 39 40 1.7001 1.7314 1.7289 1.5927 1.5386 1.4304 1.4319 1.5398 1.5359 1.5395 1.1034 1.105 1.1048 1.103 1.1029 1.1052 1.1035 1.1056 1.1037 1.413 1.4104 1.4126 1.4099 1.4137 1.0947 1.4136 1.0947 1.4122 1.0938 1.4124 1.0938 1.414 1.0956 1.4141 1.0956 1.4151 1.0955 1.4149 1.0955 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 2 2 2 7 7 8 6 6 6 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 3 3 12 4 4 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 1 1 1 2 3 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 5 4 5 5 6 10 11 7 8 9 8 9 9 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 14 14 13 15 15 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 20 37 37 21 38 38 18 39 39 19 40 40 101.573 100.9797 118.5652 98.7021 117.1849 116.5859 122.2894 122.8868 123.0006 109.5093 101.2169 107.9659 112.271 112.6533 112.4948 110.7137 109.459 111.2979 108.5013 108.968 107.8139 110.4174 110.6429 109.7061 108.5042 108.6692 108.8534 110.8597 109.6827 110.3919 108.5508 108.8914 108.4054 122.5192 115.5595 121.8424 122.3364 115.6605 121.905 118.4043 120.4003 121.1953 118.3901 120.344 121.265 118.9014 119.2099 121.8887 118.8661 119.2572 121.8766 120.7636 119.1663 120.0679 120.7338 119.192 120.0733 120.3671 119.4326 120.1992 120.354 119.4454 120.1991 119.7164 120.1488 120.1347 119.7468 120.1328 120.1204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 3 3 14 14 3 3 12 12 4 4 15 15 4 4 13 13 10 10 31 31 11 11 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 2 2 2 3 3 3 4 4 4 6 6 6 10 10 11 11 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 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 6 6 6 10 10 10 11 11 11 7 8 9 12 14 13 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 31 16 31 18 33 18 33 17 32 17 32 19 34 19 34 20 35 20 35 21 36 21 36 20 37 20 37 21 38 21 38 18 39 18 39 19 40 19 40 16 39 16 39 17 40 17 162.0553 -96.5804 32.0794 -79.7039 177.1155 51.1297 -178.1128 -74.4367 51.9641 48.8531 167.5492 -74.1338 -41.4197 141.7579 -43.7147 139.8259 51.8023 171.3672 -69.5561 -59.7968 59.7682 178.8448 171.9654 -68.4696 50.607 57.1625 -62.9779 176.9073 173.8501 53.7097 -66.4051 -57.8286 -177.9689 61.9162 64.2608 -175.8783 -56.49 -56.7874 63.0735 -177.5382 175.0919 -65.0471 54.3412 -177.1432 2.7523 -0.5179 179.3776 176.7551 -3.1919 -0.0908 179.9622 -176.6887 3.6495 -0.4484 179.8898 176.3327 -3.7996 -0.1434 179.7243 0.6533 -179.8769 -179.2413 0.2285 0.6573 -179.6959 -179.6842 -0.0374 0.5748 -179.7905 -179.4797 0.1551 0.5361 -179.9129 -179.3279 0.223 -0.185 179.66 -179.65 0.195 -0.2779 179.7509 -179.9216 0.1072 -0.4412 179.7138 179.9269 0.0819 -0.3309 179.6403 -179.8784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.14256099999983 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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0.57284 0.61251 0.37621 0.35141 0.16933 1.13220 0.85951 0.91997 0.96201 1.22120 0.99644 1.27403 0.46301 0.21399 0.47222 1.13209 0.85960 0.91507 0.93926 1.10161 1.15003 1.27339 0.31525 0.37931 0.46778 1.13209 0.85959 0.91560 0.94111 1.04293 1.20765 1.27438 0.26522 0.43373 0.47550 1.13253 0.85913 0.95147 1.01414 1.19392 1.19745 1.00193 0.43749 0.43429 0.31587 1.17447 0.81398 0.75598 0.39842 0.90553 0.69156 0.91727 0.02043 -0.00947 0.00971 1.17420 0.81423 0.72723 0.68576 0.87011 0.93604 0.93197 0.12533 0.19125 0.22656 1.17421 0.81423 0.72668 0.69088 0.90924 0.90333 0.91762 0.19154 0.18277 0.20326 1.17419 0.81425 0.72655 0.68386 0.93962 0.93436 0.86465 0.24415 0.20098 0.11555 1.17437 0.81406 0.77891 0.22569 0.75604 0.92105 0.89350 -0.00398 -0.05592 0.07508 1.17437 0.81405 0.77840 0.21773 0.84909 0.83169 0.88969 -0.11121 0.03596 0.08366 1.17428 0.81408 0.75421 0.51059 0.91812 0.90446 0.84079 0.01143 0.19899 0.19849 1.17428 0.81407 0.75518 0.50348 0.94472 0.88051 0.83732 0.16006 0.06656 0.19882 1.17431 0.81411 0.75085 0.52537 0.92835 0.87693 0.84495 0.11262 0.13887 0.21589 1.17431 0.81410 0.75058 0.52366 0.89555 0.91106 0.84428 0.06439 0.18715 0.21941 1.17438 0.81409 0.75597 0.52136 0.91631 0.88007 0.82672 0.07204 0.08252 0.19358 1.17439 0.81409 0.75635 0.52172 0.90361 0.89547 0.82356 -0.00698 0.15977 0.19767 1.17439 0.81415 0.75800 0.50089 0.90578 0.89183 0.82561 -0.01580 0.16982 0.17157 1.17439 0.81415 0.75792 0.50133 0.92264 0.87839 0.82250 0.13474 0.02015 0.17029 1.17436 0.81416 0.75489 0.51307 0.93096 0.87550 0.82449 0.15173 0.07043 0.13999 1.17436 0.81416 0.75489 0.51317 0.91641 0.89238 0.82218 0.09655 0.11869 0.14587 0.51101 0.25014 0.51318 0.27034 0.51413 0.24776 0.51235 0.25797 0.51235 0.25610 0.51226 0.27363 0.51158 0.23139 0.51332 0.27278 0.51160 0.25806 0.51776 0.19128 0.51702 0.18394 0.51517 0.22505 0.51582 0.23028 0.51980 0.24620 0.51960 0.24445 0.51957 0.24347 0.51958 0.24431 0.51998 0.24507 0.52000 0.24494 0.0217 -0.8317 1.3347 1.5728 -114.9609 -113.5486 -138.1725 0.0150 4.1791 -0.4182 7.2664 8.6787 -15.9452 0.0150 4.1791 -0.4182 6.7751 26.1239 23.3472 -2.2500 51.5377 4.6373 1.4051 17.8633 5.4956 -21.0274 -4917.8518 -3339.9602 -657.3751 -18.4350 164.9099 -16.3896 12.9951 -6.4092 -10.6639 -1388.9946 -1043.7717 -689.8117 7.6906 -76.5947 -8.2159 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 0 287.14256099999983 AuxInfo=1/0/N:7,8,9,20,21,16,18,17,19,12,14,13,15,10,11,6,5,3,4,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,21.4/rA:40P4OOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.700148 0.000000 1.731366 2.658795 0.000000 1.728858 2.645582 2.625325 0.000000 1.592660 2.831349 2.837917 2.826677 0.000000 2.837684 1.538580 4.123071 3.634318 3.368561 0.000000 3.192914 2.514073 4.792041 3.417875 3.473088 1.539795 0.000000 4.012765 2.376051 4.964142 4.569406 4.825047 1.535910 2.553937 0.000000 3.405184 2.489648 4.582263 4.656662 3.348065 1.539458 2.562592 2.556998 0.000000 2.780832 3.408699 1.430383 4.016751 3.432721 4.743687 5.681628 5.518737 4.810102 0.000000 2.781312 4.032025 3.308297 1.431858 3.426505 4.990952 4.583039 5.987754 5.897035 4.658543 0.000000 3.276110 4.037757 2.493124 4.759763 3.249003 5.089027 5.992607 6.065081 4.743657 1.413013 5.308479 0.000000 3.288807 4.786241 3.945659 2.491882 3.254129 5.576254 5.041177 6.794236 6.208061 5.093271 1.412610 5.396332 0.000000 3.938647 4.199347 2.403326 4.955157 4.801994 5.569562 6.656334 6.024591 5.715062 1.410382 5.611512 2.467512 6.228090 0.000000 3.929103 4.955387 4.069391 2.405534 4.790311 5.995900 5.602100 6.760870 7.060991 5.423528 1.409936 6.277635 2.467519 6.118801 0.000000 4.652909 5.203471 3.760976 6.152175 4.558654 6.158074 7.198760 7.000370 5.607385 2.428106 6.691704 1.413722 6.748014 2.829988 7.601906 0.000000 4.663179 6.174264 5.087069 3.760365 4.563733 6.978701 6.367047 8.170966 7.606445 6.165590 2.427497 6.439200 1.413625 7.221341 2.830318 7.714754 0.000000 5.140440 5.335915 3.704566 6.304501 5.762849 6.565690 7.761689 6.975306 6.452616 2.430823 6.931030 2.838637 7.422032 1.412244 7.469728 2.446558 8.368999 0.000000 5.134573 6.306794 5.190159 3.706184 5.754612 7.314870 6.813163 8.142302 8.311620 6.446986 2.430100 7.195664 2.838606 7.136995 1.412363 8.474095 2.446881 8.420305 0.000000 5.435093 5.763893 4.236812 6.816000 5.667961 6.825277 8.002728 7.417584 6.406579 2.809321 7.400348 2.458267 7.651907 2.453042 8.127669 1.414024 8.592701 1.415070 9.024616 0.000000 5.437169 6.827562 5.623711 4.236903 5.666353 7.743224 7.146651 8.769477 8.553640 6.774337 2.808117 7.269000 2.457871 7.636180 2.452877 8.526767 1.414084 8.834108 1.414946 9.238783 0.000000 3.311310 2.699972 4.798808 2.989313 3.926800 2.188679 1.103394 2.814315 3.514648 5.882185 4.119538 6.406947 4.792146 6.767921 4.933651 7.681002 6.049167 7.987409 6.157190 8.393066 6.641367 0.000000 4.270253 3.470034 5.862806 4.489167 4.387791 2.173837 1.104983 2.795448 2.876034 6.677978 5.598936 6.908472 5.985473 7.628161 6.586168 8.045709 7.263128 8.673397 7.757452 8.862202 8.059506 1.792276 0.000000 2.935678 2.854192 4.656113 3.236168 2.766247 2.197105 1.104781 3.517314 2.764580 5.541340 4.182473 5.671998 4.349941 6.682350 5.365908 6.919461 5.652366 7.767477 6.457850 7.873909 6.584560 1.797351 1.785624 0.000000 4.252082 2.565655 4.859931 5.027057 5.139204 2.181176 3.507001 1.102968 2.797206 5.172485 6.456876 5.748956 7.299287 5.474973 7.194794 6.520540 8.683377 6.293508 8.596672 6.773397 9.262626 3.793435 3.825306 4.354776 0.000000 4.170021 2.621783 5.048161 4.315734 5.213725 2.183977 2.765187 1.102889 3.512984 5.802230 5.700324 6.546687 6.669191 6.225774 6.277916 7.565815 7.984487 7.300872 7.661680 7.909491 8.422865 2.572890 3.083470 3.796229 1.790263 0.000000 4.929890 3.372061 6.000982 5.472650 5.531073 2.173754 2.852520 1.105183 2.819590 6.508339 6.858892 6.929940 7.580566 7.041051 7.665811 7.808622 8.951776 7.916705 9.021245 8.269162 9.599958 3.243916 2.646710 3.845118 1.793982 1.795984 0.000000 3.092056 2.772734 4.352422 4.459384 2.558186 2.190318 2.802727 3.513329 1.103511 4.558303 5.526125 4.259205 5.605924 5.659076 6.804790 5.180649 6.964586 6.380029 7.954244 6.175725 8.027917 3.780121 3.242875 2.550270 3.788728 4.351199 3.842690 0.000000 4.420340 3.458275 5.677280 5.529920 4.233509 2.176850 2.835062 2.845743 1.105560 5.905578 6.753615 5.771742 7.011759 6.784329 7.919866 6.555257 8.389899 7.464704 9.155195 7.362556 9.367219 3.864847 2.706836 3.109659 3.204635 3.849893 2.660739 1.793396 0.000000 3.725361 2.700688 4.516403 5.144846 3.822770 2.184506 3.516037 2.771418 1.103674 4.454504 6.414198 4.374512 6.797881 5.175007 7.519769 5.031510 8.196453 5.746463 8.800865 5.682900 9.102271 4.348265 3.872676 3.782674 2.556431 3.783138 3.123466 1.795688 1.791891 0.000000 2.987834 3.985163 2.748929 4.500312 2.467729 4.853837 5.549540 6.042446 4.412419 2.181893 4.967245 1.094749 4.823477 3.455370 6.098902 2.190968 5.879059 3.933285 6.962190 3.455506 6.869837 6.042328 6.434948 5.057486 5.902742 6.565082 6.833673 3.712192 5.388794 4.259858 0.000000 3.007136 4.535794 3.925485 2.745205 2.480956 5.157784 4.635054 6.519335 5.560619 4.913338 2.180893 4.962629 1.094706 6.189224 3.454744 6.296507 2.191578 7.293038 3.933232 7.344699 3.455670 4.622712 5.530715 3.786869 7.029898 6.564594 7.233822 4.831041 6.320218 6.189348 4.219882 0.000000 4.144057 4.245840 2.583944 4.836036 5.285382 5.686041 6.729360 5.948521 6.093920 2.165919 5.504665 3.446511 6.332263 1.093784 5.790527 3.923410 7.293101 2.196093 6.840858 3.455457 7.526186 6.676493 7.713376 6.875596 5.403735 5.966809 7.009564 6.166080 7.153305 5.605332 4.341101 6.457570 0.000000 4.126669 4.825502 4.122814 2.587571 5.268715 5.911484 5.641873 6.440126 7.113544 5.482561 2.166044 6.521240 3.446647 5.976131 1.093800 7.808108 3.923746 7.361031 2.196089 8.178611 3.455247 4.863802 6.611233 5.618825 6.818700 5.828527 7.373572 7.021968 7.972376 7.498801 6.491134 4.340398 5.471347 0.000000 5.320397 5.917909 4.655222 6.875260 4.916998 6.699626 7.681962 7.630470 5.938521 3.420776 7.361216 2.169947 7.239143 3.925596 8.362273 1.095613 8.162050 3.440792 9.172937 2.179962 9.084265 8.269405 8.458653 7.307751 7.188777 8.288056 8.347903 5.396428 6.788581 5.389943 2.514783 6.665184 5.018970 8.660732 0.000000 5.335192 6.902597 5.810449 4.654239 4.927687 7.609786 6.954222 8.898542 8.075738 6.753641 3.420323 6.820700 2.170099 7.880809 3.925878 8.027606 1.095563 8.933772 3.440989 9.005441 2.180032 6.754146 7.788358 6.119621 9.424152 8.800485 9.626685 7.322638 8.810124 8.692311 6.148921 2.516207 8.066552 5.019255 8.342086 0.000000 6.064012 6.121009 4.572966 7.114768 6.800920 7.352249 8.598366 7.585649 7.303341 3.423359 7.744108 3.934108 8.329318 2.171400 8.147244 3.441392 9.237351 1.095479 9.084505 2.182201 9.592505 8.767351 9.494358 8.689037 6.815441 7.850493 8.522893 7.330079 8.288159 6.534833 5.028731 8.275860 2.528504 7.933407 4.349335 9.844866 0.000000 6.054236 7.110802 5.967820 4.575211 6.790106 8.150565 7.668508 8.850557 9.227472 7.202815 3.422783 8.050702 3.934056 7.739962 2.171625 9.286607 3.441598 9.015867 1.095454 9.724373 2.182068 6.925259 8.593787 7.401582 9.280236 8.273717 9.740343 8.935465 10.072933 9.684277 7.905468 5.028664 7.325436 2.528635 10.034199 4.349361 9.585405 0.000000 6.505076 6.776450 5.331704 7.909146 6.657894 7.761914 8.983295 8.299018 7.231750 3.904500 8.481103 3.448827 8.691182 3.444730 9.198963 2.180470 9.595320 2.181262 10.063120 1.095180 10.247581 9.417622 9.800204 8.858285 7.590283 8.837564 9.099418 7.012793 8.125000 6.436141 4.360234 8.356678 4.364196 9.248044 2.513007 9.960000 2.515923 10.746170 0.000000 6.507399 7.920145 6.630195 5.331797 6.657246 8.826192 8.190279 9.858575 9.612925 7.719388 3.903298 8.167939 3.448421 8.546014 3.444533 9.372998 2.180356 9.695389 2.180998 10.076710 1.095182 7.679342 9.074310 7.597355 10.357266 9.498487 10.678652 9.052164 10.413924 10.167954 7.761362 4.360617 8.436944 4.363909 9.890821 2.512867 10.429342 2.515549 11.052927 0.000000 0.3172458 0.2070957 0.1475098 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= 246 246 246 247 247 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 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 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= 14196 NPrTT= 71373 LenC2= 12329 LenP2D= 37691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.89D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1261.28882436319 -1261.16250718046 0.126317182738 -1261.58897563998 -0.426468459522 -1260.73385298865 0.855122651333 -1261.87843035662 -1.144577367972 -1261.91741450833 -0.038984151716 -1261.92503485214 -0.007620343806 -1261.92548292331 -0.000448071170 -1261.92552918168 -0.000046258367 -1261.92553352883 -0.000004347154 -1261.92576962629 -0.000236097456 -1261.92577431283 -0.000004686546 -1261.92577184794 0.000002464893 -1261.92577501207 -0.000003164129 -1261.92577509457 -0.000000082498 -1261.92577509549 -0.000000000919 -1261.92577509563 -0.000000000149 -1261.92577509570 -0.000000000064 -1261.92577510 18 1.258277462777e+03 -6.772536395097e+03 2.345690338047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.54516747e-03 -3.27223690e-01 5.25116721e-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 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004419613 -0.004183009 0.004946261 -0.031806766 0.006729249 0.036630876 0.011605810 0.032331468 0.037563824 0.024880427 -0.019520188 0.035521277 -0.000237105 0.004241563 -0.084933217 0.012694308 -0.043149283 -0.009665178 0.010418920 -0.014619692 0.002418055 -0.007829242 0.007184737 0.006654178 0.000930003 -0.010236094 -0.010730169 -0.019887446 0.002563849 -0.004937570 0.010623835 0.017557119 -0.005899621 -0.013059979 -0.010004082 -0.010860159 -0.002670011 0.016450309 -0.011777072 0.010792274 0.010609650 0.010445426 0.004822283 -0.014300250 0.010371826 -0.004725493 -0.002683307 -0.003284969 -0.000203421 0.005312327 -0.003326516 -0.002811843 0.005797302 0.002850916 0.006782853 -0.000128540 0.002635905 -0.014784623 0.005016396 -0.001813955 0.011090225 0.010720340 -0.002146693 -0.000147625 0.001834956 0.003936521 -0.001548591 -0.006851537 0.000597838 0.002277657 0.003796442 -0.002364852 -0.005334661 0.000536342 -0.003221174 0.002193127 0.000852075 0.005915076 0.003226014 -0.003418026 -0.002750976 0.002444703 0.004736544 -0.002346491 -0.001259522 -0.006862617 0.001319602 -0.004928840 0.000983020 -0.001135994 0.005738614 -0.004843357 -0.002022682 -0.006899220 -0.002805885 -0.001822823 0.005666216 0.000911057 0.002787404 -0.001446416 -0.005361752 0.003072105 -0.003137645 -0.003603048 -0.003795294 -0.001978327 0.004345250 -0.003673818 -0.000846373 0.005114793 0.003307321 0.005094079 -0.001566832 0.003099651 -0.006024846 0.002103828 -0.000678400 0.004706257 0.004408884 -0.000886442 0.084933217 0.013275056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1261.97888639584 -1261.97890200374 -0.000015607905 -1261.97890194448 0.000000059268 -1261.97890206918 -0.000000124706 -1261.97890208049 -0.000000011309 -1261.97890208396 -0.000000003467 -1261.97890208410 -0.000000000146 -1261.97890208408 0.000000000027 -1261.97890208 8 1.256230797638e+03 -6.618259065365e+03 2.270315340241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.532602 -18.809832 -18.809290 -18.798665 -18.760010 -9.983949 -9.974251 -9.973787 -9.913019 -9.912587 -9.912558 -9.912078 -9.910800 -9.910676 -9.909264 -9.909077 -9.908493 -9.908182 -9.893693 -9.893059 -9.889666 -6.500295 -4.716728 -4.716559 -4.716278 -0.999705 -0.957912 -0.941398 -0.891645 -0.780076 -0.777039 -0.738757 -0.685819 -0.682289 -0.681619 -0.673429 -0.634370 -0.630670 -0.604760 -0.561850 -0.556294 -0.549017 -0.536251 -0.506958 -0.492358 -0.460035 -0.448570 -0.447170 -0.427309 -0.417049 -0.414890 -0.408378 -0.402893 -0.395136 -0.394212 -0.384352 -0.380930 -0.379560 -0.368752 -0.361359 -0.357267 -0.347389 -0.335771 -0.330063 -0.327891 -0.320024 -0.319687 -0.316989 -0.315219 -0.309641 -0.308676 -0.300437 -0.294959 -0.286941 -0.266202 -0.249365 -0.246905 -0.231197 -0.230679 -0.217351 -0.211928 -0.072403 -0.043823 -0.042241 -0.034601 -0.033785 0.005695 0.016381 0.038131 0.081776 0.084984 0.091990 0.093591 0.100744 0.109952 0.114196 0.118187 0.123061 0.130433 0.131745 0.138059 0.139601 0.147647 0.153604 0.154073 0.155627 0.158480 0.164900 0.167277 0.172018 0.173261 0.174436 0.192059 0.198298 0.202437 0.215841 0.219835 0.222804 0.227036 0.235563 0.243162 0.262999 0.267794 0.269021 0.270479 0.274509 0.276264 0.276413 0.279151 0.298236 0.306723 0.311630 0.328322 0.330034 0.333442 0.337286 0.346725 0.353396 0.358297 0.360012 0.363335 0.365149 0.367021 0.368485 0.375512 0.376510 0.384446 0.387359 0.391621 0.397352 0.402697 0.405445 0.415851 0.418657 0.420657 0.424995 0.433044 0.438259 0.450207 0.463158 0.466954 0.473503 0.475866 0.479913 0.486619 0.490717 0.524034 0.562481 0.568063 0.590121 0.601081 0.605905 0.614524 0.618576 0.625944 0.633989 0.642216 0.653116 0.658386 0.677337 0.698888 0.703320 0.708844 0.728476 0.761815 0.794870 0.799296 0.826352 0.861637 0.864507 0.882211 0.884318 0.908171 0.909251 0.921986 0.930438 0.941944 0.952971 0.958187 0.967169 0.976238 0.993863 0.997373 1.030432 1.047802 1.052003 1.066847 1.079171 1.091769 1.107557 1.110611 1.121103 1.135029 1.149443 1.164534 1.168587 1.185162 1.207045 1.250380 1.262811 1.269094 1.275188 1.283474 1.328691 1.347549 1.465780 1.482591 1.543878 1.617345 1.685210 1.814466 4.706336 4.736583 4.748624 6.258646 22.265873 22.266538 22.463250 22.515123 22.517581 22.551319 22.552501 22.621722 22.623870 22.623999 22.628027 22.633557 22.659694 22.662237 22.763183 22.765058 41.468577 41.489073 41.518995 41.577689 166.618876 106.133655 29.115989 29.116107 29.117039 29.118505 15.963112 15.957836 15.957789 15.956334 15.956323 15.956195 15.956186 15.954840 15.954847 15.954586 15.954590 15.956327 15.956321 15.955479 15.955656 15.955699 15.611406 14.678252 14.676650 14.675657 2.488221 2.663904 2.631299 2.842260 1.559432 1.561446 1.582761 1.796235 1.616309 1.635060 1.782825 1.373827 1.354794 2.048310 1.573854 1.483419 1.659709 1.719022 1.601386 1.494065 1.465617 1.360711 1.388742 1.717780 1.445546 1.340031 1.140369 1.496212 1.354583 1.459875 1.500759 1.195903 1.265071 1.450314 1.356349 1.214763 1.258109 1.532036 1.427239 1.119965 1.543858 1.534568 1.467612 1.351452 1.492856 1.531684 1.789075 1.746332 2.012964 2.161362 2.315852 2.300186 1.152968 1.165213 1.516376 1.529545 3.323397 1.399587 1.404447 1.598940 1.761419 2.781202 2.757750 2.360257 1.972510 1.348420 1.716055 1.648553 1.684279 1.331835 1.172781 1.238995 1.400884 1.148247 1.172551 1.267688 1.195882 1.661454 1.718667 1.519103 1.311805 1.140856 1.081144 1.127554 1.377488 1.371535 1.247716 1.608677 1.361976 1.350923 1.393135 1.011357 1.214879 1.508625 1.479425 1.514455 1.409613 1.456121 1.312740 1.306151 1.311845 1.338431 1.244018 1.296393 1.242022 1.238368 1.366657 1.447293 1.403799 1.535133 1.483832 1.892381 1.933145 2.111834 1.704812 1.369676 1.587054 1.810549 2.075289 1.429139 2.032708 1.738542 1.613623 1.786602 1.652122 2.187025 2.173753 1.732029 1.804840 2.036445 1.977024 1.953913 2.100651 2.068355 2.020080 1.683065 2.008646 1.791439 1.893767 1.959734 2.135941 2.243735 2.345277 2.170435 2.125893 2.177953 2.497010 3.248231 2.975001 2.460208 2.282243 1.825907 2.126620 2.002923 2.294637 2.786335 2.934051 2.507744 2.755093 2.530956 2.668002 2.854722 2.714283 2.807727 2.837942 2.905612 2.872564 2.955298 2.948332 2.961243 2.947232 2.928357 2.962754 3.065102 2.946458 3.061743 2.947121 2.967615 2.867166 2.903172 3.033710 2.913436 2.999149 2.933115 2.659198 2.649236 2.698259 2.646824 2.751802 2.715733 2.655325 2.578743 2.822598 2.762886 2.805200 2.816774 2.783617 2.770646 2.828749 2.776566 2.904032 2.957574 4.900435 5.148797 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-0.000008988 -0.000003143 0.000003545 -0.000007625 0.000002434 -0.000001591 0.000007061 0.000005229 -0.000001216 0.000001616 -0.000001577 -0.000005838 0.000000887 0.000003870 0.000005007 0.000005169 -0.000004234 0.000002637 0.000004245 0.000006932 0.000000524 0.000001106 -0.000008148 -0.000002909 0.000005309 0.000007704 0.000003934 0.000005696 -0.000008924 0.000001500 0.000002027 0.000008594 0.000004824 0.000006847 -0.000007165 0.000000962 287.14256099999983 AuxInfo=1/0/N:7,8,9,20,21,16,18,17,19,12,14,13,15,10,11,6,5,3,4,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,21.4/rA:40P4OOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000108165 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H19O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.14256099999983 0 1 AuxInfo=1/0/N:7,8,9,20,21,16,18,17,19,12,14,13,15,10,11,6,5,3,4,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,21.4/rA:40P4OOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17286.inp" -scrdir="/scratch/" chk=000108165-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000108165 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 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000071 0.094197 0.027311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.717538e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1829.7340822498 256 592 256 81 81 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 0 287.14256099999983 AuxInfo=1/0/N:7,8,9,20,21,16,18,17,19,12,14,13,15,10,11,6,5,3,4,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,21.4/rA:40P4OOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.700148 0.000000 1.731365 2.658794 0.000000 1.728858 2.645581 2.625324 0.000000 1.592659 2.831349 2.837916 2.826676 0.000000 2.837683 1.538581 4.123071 3.634317 3.368561 0.000000 3.192914 2.514073 4.792040 3.417874 3.473088 1.539794 0.000000 4.012766 2.376052 4.964142 4.569406 4.825047 1.535910 2.553936 0.000000 3.405184 2.489648 4.582262 4.656662 3.348065 1.539458 2.562592 2.556998 0.000000 2.780832 3.408699 1.430383 4.016750 3.432721 4.743687 5.681628 5.518738 4.810102 0.000000 2.781312 4.032025 3.308297 1.431858 3.426505 4.990952 4.583039 5.987754 5.897035 4.658543 0.000000 3.276110 4.037757 2.493125 4.759762 3.249004 5.089027 5.992606 6.065081 4.743657 1.413013 5.308479 0.000000 3.288807 4.786241 3.945659 2.491882 3.254130 5.576254 5.041178 6.794237 6.208061 5.093271 1.412609 5.396333 0.000000 3.938647 4.199347 2.403326 4.955158 4.801995 5.569562 6.656334 6.024591 5.715062 1.410383 5.611513 2.467512 6.228091 0.000000 3.929103 4.955386 4.069391 2.405534 4.790310 5.995899 5.602100 6.760870 7.060990 5.423527 1.409935 6.277635 2.467518 6.118801 0.000000 4.652908 5.203470 3.760976 6.152174 4.558654 6.158074 7.198759 7.000370 5.607385 2.428106 6.691704 1.413722 6.748014 2.829987 7.601905 0.000000 4.663179 6.174264 5.087069 3.760366 4.563733 6.978701 6.367047 8.170966 7.606445 6.165589 2.427497 6.439200 1.413624 7.221341 2.830319 7.714754 0.000000 5.140440 5.335915 3.704567 6.304500 5.762849 6.565691 7.761688 6.975307 6.452616 2.430823 6.931030 2.838637 7.422032 1.412243 7.469727 2.446558 8.368998 0.000000 5.134574 6.306794 5.190159 3.706185 5.754612 7.314870 6.813163 8.142302 8.311620 6.446986 2.430100 7.195665 2.838606 7.136995 1.412364 8.474096 2.446882 8.420305 0.000000 5.435093 5.763893 4.236813 6.815999 5.667962 6.825278 8.002728 7.417585 6.406579 2.809321 7.400348 2.458267 7.651907 2.453042 8.127669 1.414024 8.592702 1.415070 9.024617 0.000000 5.437169 6.827561 5.623711 4.236903 5.666352 7.743224 7.146650 8.769476 8.553640 6.774336 2.808116 7.268999 2.457870 7.636180 2.452878 8.526767 1.414084 8.834107 1.414947 9.238783 0.000000 3.311310 2.699972 4.798808 2.989313 3.926800 2.188678 1.103394 2.814314 3.514648 5.882185 4.119539 6.406947 4.792147 6.767921 4.933651 7.681002 6.049167 7.987409 6.157191 8.393067 6.641367 0.000000 4.270253 3.470034 5.862805 4.489167 4.387791 2.173837 1.104983 2.795447 2.876034 6.677978 5.598936 6.908472 5.985474 7.628161 6.586168 8.045708 7.263128 8.673397 7.757452 8.862202 8.059506 1.792275 0.000000 2.935678 2.854192 4.656113 3.236168 2.766247 2.197105 1.104781 3.517314 2.764581 5.541340 4.182473 5.671998 4.349942 6.682350 5.365908 6.919460 5.652366 7.767477 6.457850 7.873909 6.584559 1.797352 1.785625 0.000000 4.252083 2.565656 4.859931 5.027057 5.139204 2.181176 3.507001 1.102969 2.797205 5.172486 6.456877 5.748957 7.299288 5.474973 7.194794 6.520540 8.683378 6.293508 8.596673 6.773397 9.262627 3.793435 3.825306 4.354776 0.000000 4.170021 2.621783 5.048160 4.315734 5.213724 2.183977 2.765187 1.102888 3.512984 5.802229 5.700324 6.546687 6.669191 6.225774 6.277915 7.565814 7.984486 7.300872 7.661680 7.909491 8.422864 2.572890 3.083470 3.796229 1.790263 0.000000 4.929889 3.372061 6.000981 5.472649 5.531073 2.173754 2.852520 1.105183 2.819590 6.508339 6.858892 6.929939 7.580566 7.041051 7.665810 7.808621 8.951775 7.916705 9.021245 8.269162 9.599957 3.243916 2.646710 3.845118 1.793981 1.795983 0.000000 3.092055 2.772734 4.352421 4.459383 2.558186 2.190318 2.802726 3.513328 1.103511 4.558303 5.526124 4.259205 5.605924 5.659076 6.804789 5.180649 6.964586 6.380029 7.954244 6.175726 8.027916 3.780121 3.242874 2.550269 3.788727 4.351198 3.842689 0.000000 4.420340 3.458275 5.677280 5.529919 4.233509 2.176849 2.835062 2.845742 1.105560 5.905578 6.753615 5.771742 7.011760 6.784329 7.919865 6.555256 8.389899 7.464704 9.155195 7.362557 9.367218 3.864847 2.706836 3.109659 3.204635 3.849893 2.660739 1.793397 0.000000 3.725360 2.700688 4.516402 5.144846 3.822771 2.184506 3.516036 2.771418 1.103673 4.454504 6.414198 4.374512 6.797881 5.175008 7.519768 5.031510 8.196453 5.746463 8.800865 5.682900 9.102270 4.348264 3.872675 3.782673 2.556431 3.783137 3.123466 1.795688 1.791890 0.000000 2.987834 3.985163 2.748929 4.500311 2.467729 4.853837 5.549540 6.042447 4.412419 2.181893 4.967245 1.094749 4.823477 3.455371 6.098901 2.190968 5.879058 3.933285 6.962190 3.455506 6.869836 6.042328 6.434948 5.057486 5.902743 6.565081 6.833673 3.712192 5.388794 4.259858 0.000000 3.007136 4.535795 3.925485 2.745205 2.480956 5.157784 4.635054 6.519335 5.560619 4.913338 2.180893 4.962629 1.094707 6.189224 3.454744 6.296507 2.191578 7.293038 3.933233 7.344699 3.455670 4.622713 5.530715 3.786869 7.029898 6.564593 7.233822 4.831040 6.320218 6.189348 4.219882 0.000000 4.144057 4.245839 2.583944 4.836036 5.285382 5.686040 6.729360 5.948520 6.093919 2.165919 5.504666 3.446512 6.332263 1.093784 5.790526 3.923410 7.293102 2.196093 6.840858 3.455458 7.526186 6.676493 7.713375 6.875596 5.403735 5.966808 7.009563 6.166079 7.153305 5.605332 4.341101 6.457571 0.000000 4.126669 4.825502 4.122814 2.587571 5.268714 5.911484 5.641873 6.440126 7.113544 5.482561 2.166044 6.521240 3.446646 5.976132 1.093799 7.808108 3.923746 7.361031 2.196088 8.178611 3.455246 4.863803 6.611233 5.618825 6.818701 5.828527 7.373572 7.021967 7.972376 7.498801 6.491134 4.340398 5.471347 0.000000 5.320396 5.917908 4.655222 6.875259 4.916998 6.699626 7.681961 7.630471 5.938520 3.420776 7.361216 2.169947 7.239143 3.925596 8.362273 1.095613 8.162049 3.440792 9.172937 2.179962 9.084264 8.269405 8.458652 7.307751 7.188777 8.288056 8.347903 5.396428 6.788580 5.389944 2.514782 6.665184 5.018970 8.660731 0.000000 5.335192 6.902597 5.810449 4.654239 4.927686 7.609786 6.954222 8.898542 8.075738 6.753641 3.420323 6.820699 2.170098 7.880809 3.925879 8.027605 1.095563 8.933772 3.440990 9.005441 2.180033 6.754147 7.788359 6.119622 9.424152 8.800485 9.626684 7.322638 8.810124 8.692311 6.148921 2.516207 8.066552 5.019254 8.342086 0.000000 6.064011 6.121009 4.572967 7.114768 6.800920 7.352249 8.598366 7.585650 7.303341 3.423359 7.744108 3.934108 8.329318 2.171400 8.147243 3.441392 9.237351 1.095479 9.084506 2.182201 9.592504 8.767351 9.494358 8.689037 6.815441 7.850492 8.522893 7.330079 8.288159 6.534833 5.028731 8.275860 2.528505 7.933408 4.349335 9.844865 0.000000 6.054237 7.110802 5.967820 4.575211 6.790106 8.150565 7.668509 8.850558 9.227472 7.202815 3.422784 8.050702 3.934056 7.739962 2.171626 9.286606 3.441599 9.015867 1.095454 9.724373 2.182068 6.925260 8.593788 7.401583 9.280237 8.273717 9.740343 8.935465 10.072933 9.684277 7.905468 5.028665 7.325436 2.528634 10.034199 4.349362 9.585405 0.000000 6.505075 6.776450 5.331704 7.909146 6.657894 7.761914 8.983294 8.299019 7.231750 3.904500 8.481103 3.448826 8.691182 3.444729 9.198962 2.180470 9.595320 2.181262 10.063120 1.095179 10.247581 9.417622 9.800204 8.858285 7.590283 8.837563 9.099417 7.012793 8.125000 6.436142 4.360233 8.356678 4.364196 9.248044 2.513008 9.960000 2.515922 10.746170 0.000000 6.507399 7.920144 6.630194 5.331797 6.657246 8.826191 8.190279 9.858574 9.612925 7.719387 3.903297 8.167939 3.448420 8.546015 3.444533 9.372998 2.180356 9.695389 2.180998 10.076710 1.095182 7.679342 9.074310 7.597355 10.357266 9.498487 10.678652 9.052164 10.413924 10.167954 7.761362 4.360617 8.436944 4.363908 9.890821 2.512868 10.429342 2.515549 11.052927 0.000000 C16H19O4P 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 0 287.14256099999983 AuxInfo=1/0/N:7,8,9,20,21,16,18,17,19,12,14,13,15,10,11,6,5,3,4,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,21.4/rA:40P4OOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3172458 0.2070957 0.1475098 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= 14196 NPrTT= 71373 LenC2= 12329 LenP2D= 37691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.89D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1261.36271626334 -1261.09077740169 0.271938861648 -1261.42579953687 -0.335022135180 -1260.90098643663 0.524813100240 -1261.96169507830 -1.060708641669 -1261.95758943003 0.004105648273 -1261.97846434778 -0.020874917759 -1261.97912850649 -0.000664158703 -1261.97917247785 -0.000043971361 -1261.97918503398 -0.000012556133 -1261.97896012688 0.000224907102 -1261.97896347920 -0.000003352323 -1261.97896061375 0.000002865455 -1261.97896584177 -0.000005228020 -1261.97896603094 -0.000000189169 -1261.97896603443 -0.000000003491 -1261.97896603514 -0.000000000714 -1261.97896603522 -0.000000000081 -1261.97896603523 -0.000000000010 -1261.97896604 19 1.256230504958e+03 -6.618258673814e+03 2.270315120572e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 3.93D+02 7.70D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.31D+02 2.78D+00. 120 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 6.80D-01 1.45D-01. 120 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.31D-04 1.24D-03. 81 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 2.70D-08 1.80D-05. 7 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 2.76D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.22D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 571 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.551 -3.069 186.938 -2.835 1.337 191.686 390.657 -6.047 284.863 -8.631 4.107 433.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4889S 2017-07-31T18:20:12.000+02:00 -76.53262 -18.80986 -18.80926 -18.79872 -18.76000 -9.98395 -9.97420 -9.97382 -9.91300 -9.91261 -9.91254 -9.91210 -9.91077 -9.91070 -9.90922 -9.90910 -9.90847 -9.90820 -9.89370 -9.89307 -9.88967 -6.50030 -4.71674 -4.71657 -4.71629 -0.99971 -0.95791 -0.94141 -0.89164 -0.78008 -0.77704 -0.73876 -0.68582 -0.68228 -0.68163 -0.67343 -0.63437 -0.63067 -0.60476 -0.56185 -0.55630 -0.54901 -0.53626 -0.50696 -0.49236 -0.46004 -0.44859 -0.44716 -0.42731 -0.41705 -0.41489 -0.40838 -0.40289 -0.39514 -0.39421 -0.38435 -0.38091 -0.37957 -0.36875 -0.36137 -0.35727 -0.34739 -0.33577 -0.33007 -0.32789 -0.32002 -0.31969 -0.31699 -0.31522 -0.30965 -0.30867 -0.30044 -0.29497 -0.28694 -0.26624 -0.24936 -0.24691 -0.23118 -0.23069 -0.21735 -0.21192 -0.07241 -0.04381 -0.04223 -0.03458 -0.03381 0.00561 0.01639 0.03809 0.08174 0.08499 0.09202 0.09358 0.10074 0.10995 0.11420 0.11819 0.12306 0.13044 0.13173 0.13807 0.13960 0.14766 0.15360 0.15407 0.15563 0.15849 0.16488 0.16728 0.17200 0.17326 0.17444 0.19207 0.19829 0.20244 0.21584 0.21982 0.22277 0.22708 0.23557 0.24317 0.26299 0.26778 0.26901 0.27051 0.27449 0.27618 0.27641 0.27923 0.29827 0.30671 0.31174 0.32832 0.33002 0.33338 0.33732 0.34674 0.35343 0.35829 0.36000 0.36332 0.36513 0.36705 0.36849 0.37556 0.37649 0.38445 0.38727 0.39162 0.39734 0.40268 0.40547 0.41589 0.41864 0.42068 0.42492 0.43307 0.43830 0.45022 0.46315 0.46696 0.47348 0.47587 0.47988 0.48663 0.49070 0.52406 0.56245 0.56809 0.59011 0.60109 0.60591 0.61450 0.61862 0.62590 0.63402 0.64223 0.65312 0.65838 0.67718 0.69889 0.70331 0.70882 0.72842 0.76179 0.79481 0.79927 0.82637 0.86165 0.86455 0.88221 0.88432 0.90817 0.90926 0.92198 0.93044 0.94192 0.95298 0.95819 0.96717 0.97623 0.99389 0.99736 1.03040 1.04780 1.05193 1.06680 1.07917 1.09177 1.10756 1.11059 1.12111 1.13503 1.14945 1.16454 1.16858 1.18516 1.20706 1.25039 1.26283 1.26909 1.27520 1.28347 1.32875 1.34759 1.46582 1.48261 1.54389 1.61730 1.68526 1.81441 4.70632 4.73655 4.74861 6.25862 22.26589 22.26653 22.46325 22.51513 22.51758 22.55133 22.55249 22.62171 22.62390 22.62399 22.62802 22.63355 22.65970 22.66223 22.76319 22.76506 41.46856 41.48905 41.51900 41.57767 166.61886 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 P O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.334177 -0.522451 -0.529569 -0.533126 -0.606619 0.315792 -0.701951 -0.682597 -0.682866 0.368299 0.369613 -0.339207 -0.337044 -0.365888 -0.364421 -0.201525 -0.199266 -0.193353 -0.192363 -0.247444 -0.246289 0.246687 0.217403 0.246363 0.236299 0.235056 0.203105 0.261339 0.208160 0.229947 0.289368 0.286876 0.258647 0.257904 0.229580 0.229591 0.230899 0.230813 0.229948 0.230112 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 21 P O O O O C C C C C C C C C C C C C C C C 1.334177 -0.522451 -0.529569 -0.533126 -0.606619 0.315792 0.008502 -0.008137 0.016581 0.368299 0.369613 -0.049839 -0.050169 -0.107241 -0.106516 0.028055 0.030325 0.037546 0.038450 -0.017496 -0.016177 0.00000 -3.25483643e-01 4.80177516e-01 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