Gaussian 09 GINC-KIMIK2022 CBGUSER 000178690 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.16879999999986 0 1 AuxInfo=1/0/N:20,19,18,17,15,14,16,13,12,11,10,7,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:34OOOOCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s6;s4s8;s5;s7s9;s7;s10s12;s11;s12;s10;s13;s14s15;s16;s17s19;s6;s8;s9;s14;s1;s15;s16;s2;s17;s18;s3;s4;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21767.inp" -scrdir="/scratch/" chk=000178690.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 000178690 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 5 25 6 28 8 31 9 32 6 7 10 8 21 11 12 9 22 11 23 13 16 14 13 15 17 18 24 18 26 19 27 20 29 30 20 33 34 1.4304 0.9726 1.4277 0.9725 1.4327 0.9726 1.4268 0.9728 1.5295 1.5136 1.5153 1.5492 1.0978 1.3831 1.4056 1.554 1.0975 1.5038 1.0973 1.421 1.3844 1.3982 1.4484 1.3819 1.3846 1.4094 1.0872 1.4011 1.0846 1.3965 1.0841 1.3976 1.0847 1.0873 1.4056 1.0869 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 8 9 1 1 1 6 6 7 2 2 2 5 5 8 5 5 11 3 3 3 6 6 9 4 4 4 8 8 11 5 5 13 7 7 9 7 7 13 10 10 12 11 11 18 12 12 18 10 10 19 13 13 20 14 14 15 16 16 20 17 17 19 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 25 28 31 32 6 7 10 7 10 10 5 8 21 8 21 21 11 12 12 6 9 22 9 22 22 8 11 23 11 23 23 13 16 16 9 14 14 13 15 15 12 17 17 18 24 24 18 26 26 19 27 27 20 29 29 15 30 30 20 33 33 19 34 34 107.9304 107.3602 107.3978 108.0112 110.0216 110.0602 106.8694 107.0069 121.2869 101.0011 109.9943 108.6041 106.8656 109.6464 111.4272 110.2296 125.3294 111.3947 123.0016 108.3568 107.4088 105.6373 114.7949 109.4623 110.7322 108.967 108.7493 106.6999 115.3244 108.9996 107.761 110.1012 128.7298 121.0819 119.7179 116.7455 123.233 107.8708 119.8138 132.079 108.7783 120.7081 130.4461 120.6954 120.2276 119.0377 118.0855 121.7235 120.1621 118.0921 121.4878 120.4152 118.2062 121.6433 120.1481 121.2363 119.2515 119.4451 120.9257 119.6342 119.4392 120.9846 119.5992 119.4159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 25 25 25 28 28 28 31 31 31 32 32 32 1 1 1 7 7 7 10 10 10 1 1 6 6 10 10 1 1 6 6 7 7 2 2 2 5 5 5 21 21 21 5 5 12 12 5 5 11 11 3 3 3 6 6 6 22 22 22 4 4 8 8 23 23 5 5 16 16 5 5 13 13 7 7 9 9 7 7 15 15 7 7 13 13 10 10 12 12 11 11 24 24 12 12 26 26 10 10 27 27 13 13 29 29 16 16 33 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 5 5 5 6 6 6 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 7 10 5 8 21 6 9 22 8 11 23 2 8 21 2 8 21 2 8 21 11 12 11 12 11 12 13 16 13 16 13 16 3 9 22 3 9 22 3 9 22 9 14 9 14 13 15 13 15 4 11 23 4 11 23 4 11 23 7 14 7 14 7 14 12 17 12 17 19 27 19 27 18 24 18 24 10 17 10 17 18 26 18 26 20 29 20 29 15 30 15 30 14 30 14 30 20 33 20 33 19 34 19 34 17 34 17 34 -39.7389 -157.4148 93.7396 -177.3886 -57.3895 61.5115 -177.2003 58.2508 -59.9796 -70.1879 56.2753 172.2622 57.6127 -61.7522 175.9365 177.1653 57.8004 -64.5109 -68.039 172.5961 50.2847 82.279 -103.61 -37.2486 136.8624 -165.0336 9.0774 106.5226 -70.0598 -126.3975 57.0201 -8.5705 174.847 65.7014 -174.2639 -49.0364 -174.0833 -54.0486 71.1789 -51.0614 68.9733 -165.7992 6.8429 -179.2799 -166.6164 7.2609 -6.4001 178.5316 167.8716 -7.1966 -94.0182 143.3897 22.0666 145.4235 22.8315 -98.4916 20.8623 -101.7298 136.9471 -121.3 65.2385 1.4081 -172.0534 123.3987 -50.0628 5.3983 -177.29 -177.7144 -0.4026 176.6596 -2.5376 0.4075 -178.7898 -2.5686 179.7334 171.0733 -6.6247 0.5799 -176.3827 174.8122 -2.1504 2.0954 -179.8559 -171.5756 6.4731 0.2732 -179.1523 176.9281 -2.4973 -2.1549 -179.1577 175.5702 -1.4326 2.3733 179.3704 -175.707 1.2901 -0.3054 -179.9485 178.9008 -0.7423 -0.1726 -179.9618 179.2617 -0.5274 0.1929 179.9823 179.8367 -0.3738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 10100 LenP2D= 33615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.12D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00575 0.00997 0.01093 0.01257 0.01327 0.01336 0.01438 0.01556 0.01650 0.01832 0.01911 0.02015 0.02024 0.02057 0.02060 0.02089 0.02098 0.02109 0.02211 0.02215 0.02220 0.02223 0.03169 0.03741 0.04694 0.04849 0.04961 0.05875 0.06131 0.06401 0.06818 0.07353 0.08009 0.09992 0.10057 0.13500 0.15271 0.15671 0.15973 0.15988 0.15998 0.15999 0.16000 0.16001 0.16009 0.16058 0.16524 0.17049 0.17643 0.18608 0.19896 0.21992 0.22177 0.22572 0.22694 0.23209 0.24409 0.24557 0.26199 0.27048 0.27952 0.28467 0.29990 0.31697 0.33881 0.33989 0.34055 0.35130 0.35144 0.35168 0.35195 0.35433 0.35460 0.35507 0.36579 0.37006 0.38782 0.39625 0.40262 0.40789 0.41981 0.42022 0.42783 0.43408 0.43998 0.45410 0.45887 0.46281 0.47435 0.48026 0.48742 0.51887 0.52658 0.52863 0.52921 RFO step: Lambda=-2.02608727D-07. 1 2 3 0.00107477 0.00000109 0.00000000 0.00000110 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.82382 1.88471 2.77520 1.87736 2.77903 1.87256 2.80272 1.87548 2.90572 2.87196 2.89547 2.92293 2.09595 2.64699 2.68240 2.92254 2.09831 2.87940 2.09178 2.70346 2.64981 2.68782 2.80613 2.66260 2.66109 2.67343 2.07034 2.68624 2.06984 2.68377 2.06886 2.67881 2.07078 2.07086 2.67518 2.07058 2.07078 1.82649 1.86490 1.88738 1.88653 1.86922 1.88713 1.89396 1.90071 2.12437 1.77725 1.88547 1.91208 1.92922 1.87181 1.94120 1.92273 2.19944 1.93677 2.14067 1.84276 1.93812 1.92358 1.99623 1.87518 1.88673 1.90654 1.99308 1.78812 1.96967 1.88804 1.90728 1.90921 2.25764 2.11157 2.07488 2.05215 2.14670 1.87724 2.08076 2.32006 1.89501 2.10015 2.28659 2.09511 2.08697 2.10078 2.06722 2.12008 2.09530 2.06959 2.10294 2.11060 2.07245 2.11308 2.09763 2.11940 2.08023 2.08212 2.10540 2.08987 2.08791 2.10712 2.08883 2.08723 -0.90565 -2.95144 1.41713 -2.80676 -0.77312 1.34885 -3.14053 0.96973 -1.12055 -1.34654 0.87748 2.93746 0.97097 -1.08867 3.09114 3.00782 0.94818 -1.15520 -1.21941 3.00413 0.90076 1.48085 -1.77921 -0.54453 2.47859 -2.80914 0.21398 1.76874 -1.26709 -2.33533 0.91202 -0.21939 3.02796 1.00590 -3.14120 -1.04694 3.04815 -1.09895 0.99532 -1.11998 1.01611 3.11038 0.15744 -3.12701 -2.85269 0.14604 -0.13284 3.10361 2.89497 -0.15176 -1.25705 2.78898 0.67659 2.94286 0.70571 -1.40668 0.85506 -1.38209 2.78870 -2.40644 0.88619 -0.21527 3.07736 1.88613 -1.10442 0.15334 -3.03964 -3.08360 0.00660 3.02833 -0.12396 0.00314 3.13404 -0.03663 3.13245 2.95577 -0.15834 -0.01429 -3.09710 3.01415 -0.06865 0.04412 -3.13415 -2.97382 0.13109 -0.00673 -3.14062 3.07029 -0.06360 -0.06536 3.13403 3.04853 -0.03526 0.06096 -3.13850 -3.04450 0.03923 -0.01266 3.12779 3.13968 -0.00306 -0.00276 -3.13867 3.13119 -0.00472 0.01265 -3.13462 -3.12780 0.00812 0.00009 0.00008 0.00012 -0.00001 0.00006 0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00006 0.00000 -0.00004 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00003 -0.00003 0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00020 0.00033 0.00019 -0.00002 0.00005 0.00015 -0.00009 0.00013 0.00031 -0.00006 -0.00002 0.00002 -0.00007 0.00008 -0.00005 -0.00020 0.00001 -0.00009 0.00015 -0.00001 -0.00001 -0.00002 0.00012 0.00007 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00059 -0.00008 -0.00026 -0.00003 -0.00022 0.00008 0.00014 0.00004 -0.00003 0.00003 -0.00045 -0.00008 0.00017 -0.00008 0.00050 -0.00008 0.00001 0.00004 -0.00007 0.00005 0.00007 0.00016 -0.00019 -0.00005 -0.00003 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0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00006 0.00007 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00068 0.00069 0.00051 -0.00045 -0.00047 -0.00034 -0.00057 -0.00068 -0.00058 0.00186 0.00174 0.00177 -0.00055 -0.00042 -0.00075 -0.00022 -0.00009 -0.00042 -0.00034 -0.00021 -0.00054 0.00010 -0.00009 0.00024 0.00005 0.00030 0.00011 0.00037 0.00050 0.00001 0.00013 -0.00013 0.00000 -0.00028 -0.00005 -0.00007 -0.00041 -0.00018 -0.00020 -0.00021 0.00003 0.00001 -0.00007 -0.00019 0.00013 0.00001 -0.00006 0.00021 -0.00023 0.00005 0.00040 0.00057 0.00065 0.00007 0.00025 0.00032 0.00011 0.00029 0.00037 -0.00008 0.00005 -0.00017 -0.00005 -0.00024 -0.00012 0.00010 0.00017 -0.00002 0.00005 -0.00021 0.00005 -0.00008 0.00019 -0.00012 -0.00047 -0.00025 -0.00060 -0.00002 -0.00010 -0.00033 -0.00041 0.00000 -0.00014 0.00036 0.00022 -0.00003 0.00006 0.00006 0.00015 0.00016 -0.00009 0.00051 0.00026 -0.00011 0.00016 0.00003 0.00029 0.00008 0.00017 -0.00019 -0.00009 0.00003 0.00004 -0.00006 -0.00005 -0.00005 -0.00007 -0.00014 -0.00016 0.00030 0.00032 0.00045 -0.00003 0.00014 0.00013 -0.00003 0.00009 0.00027 -0.00007 -0.00020 -0.00003 -0.00016 0.00005 -0.00003 -0.00034 0.00002 -0.00009 0.00004 -0.00003 -0.00001 -0.00002 0.00008 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00006 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00037 -0.00014 -0.00013 -0.00005 -0.00051 0.00052 0.00019 -0.00004 -0.00003 -0.00001 -0.00056 -0.00018 0.00005 -0.00001 0.00053 0.00015 0.00007 0.00004 -0.00016 0.00029 0.00015 -0.00013 -0.00027 -0.00005 0.00000 0.00003 0.00051 -0.00038 -0.00024 0.00021 -0.00016 0.00001 -0.00001 -0.00004 0.00000 0.00007 -0.00017 -0.00011 0.00009 -0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00017 0.00017 0.00000 -0.00007 0.00007 0.00001 -0.00009 0.00008 -0.00005 -0.00003 0.00007 -0.00004 0.00009 -0.00004 0.00000 -0.00005 0.00004 0.00002 -0.00005 0.00003 0.00153 0.00157 0.00125 -0.00070 -0.00111 -0.00102 -0.00279 -0.00274 -0.00275 0.00289 0.00300 0.00282 -0.00129 -0.00078 -0.00127 -0.00097 -0.00046 -0.00095 -0.00104 -0.00053 -0.00102 0.00025 -0.00016 0.00059 0.00018 0.00065 0.00024 0.00033 0.00079 -0.00024 0.00022 -0.00032 0.00014 -0.00022 0.00001 -0.00020 -0.00098 -0.00075 -0.00096 -0.00026 -0.00003 -0.00024 0.00052 -0.00027 0.00096 0.00017 -0.00006 0.00015 -0.00044 -0.00023 0.00253 0.00201 0.00221 0.00222 0.00170 0.00191 0.00246 0.00194 0.00215 -0.00186 -0.00104 -0.00159 -0.00078 -0.00159 -0.00077 0.00030 0.00031 -0.00011 -0.00010 -0.00040 -0.00026 0.00010 0.00024 0.00000 -0.00029 -0.00081 -0.00110 -0.00015 -0.00016 -0.00040 -0.00041 0.00011 -0.00008 0.00039 0.00020 0.00002 0.00002 0.00004 0.00003 -0.00013 -0.00018 0.00015 0.00010 0.00007 0.00013 0.00026 0.00032 -0.00002 0.00007 -0.00017 -0.00008 0.00005 0.00003 0.00006 0.00003 -0.00005 -0.00002 -0.00014 -0.00012 2.82412 1.88503 2.77565 1.87733 2.77917 1.87269 2.80269 1.87557 2.90599 2.87189 2.89527 2.92290 2.09579 2.64704 2.68238 2.92220 2.09832 2.87932 2.09182 2.70343 2.64980 2.68780 2.80621 2.66259 2.66109 2.67341 2.07033 2.68620 2.06983 2.68371 2.06885 2.67876 2.07076 2.07086 2.67515 2.07056 2.07078 1.82612 1.86476 1.88725 1.88648 1.86871 1.88765 1.89415 1.90067 2.12434 1.77724 1.88492 1.91190 1.92927 1.87181 1.94173 1.92287 2.19951 1.93682 2.14051 1.84305 1.93827 1.92345 1.99596 1.87512 1.88673 1.90657 1.99359 1.78775 1.96943 1.88825 1.90713 1.90922 2.25764 2.11153 2.07488 2.05222 2.14653 1.87714 2.08086 2.32005 1.89500 2.10020 2.28655 2.09512 2.08680 2.10094 2.06722 2.12001 2.09537 2.06960 2.10285 2.11068 2.07240 2.11305 2.09770 2.11936 2.08032 2.08208 2.10541 2.08983 2.08795 2.10714 2.08878 2.08725 -0.90412 -2.94986 1.41838 -2.80746 -0.77423 1.34784 3.13987 0.96699 -1.12330 -1.34365 0.88047 2.94028 0.96968 -1.08945 3.08988 3.00685 0.94771 -1.15615 -1.22045 3.00360 0.89974 1.48110 -1.77938 -0.54394 2.47877 -2.80849 0.21422 1.76907 -1.26631 -2.33558 0.91223 -0.21971 3.02810 1.00567 -3.14119 -1.04714 3.04717 -1.09969 0.99436 -1.12024 1.01608 3.11014 0.15796 -3.12728 -2.85173 0.14622 -0.13290 3.10377 2.89452 -0.15199 -1.25452 2.79099 0.67881 2.94509 0.70741 -1.40477 0.85753 -1.38015 2.79085 -2.40830 0.88515 -0.21686 3.07658 1.88454 -1.10520 0.15365 -3.03932 -3.08371 0.00650 3.02793 -0.12423 0.00324 3.13428 -0.03663 3.13216 2.95496 -0.15943 -0.01444 -3.09726 3.01376 -0.06906 0.04422 -3.13423 -2.97343 0.13129 -0.00672 -3.14060 3.07032 -0.06356 -0.06549 3.13385 3.04868 -0.03517 0.06103 -3.13837 -3.04424 0.03955 -0.01269 3.12785 3.13951 -0.00313 -0.00270 -3.13865 3.13125 -0.00469 0.01260 -3.13464 -3.12794 0.00800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000018 0.006173 0.001075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.153416e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 5 25 6 28 8 31 9 32 6 7 10 8 21 11 12 9 22 11 23 13 16 14 13 15 17 18 24 18 26 19 27 20 29 30 20 33 34 1.4943 0.9973 1.4686 0.9935 1.4706 0.9909 1.4831 0.9925 1.5376 1.5198 1.5322 1.5467 1.1091 1.4007 1.4195 1.5465 1.1104 1.5237 1.1069 1.4306 1.4022 1.4223 1.4849 1.409 1.4082 1.4147 1.0956 1.4215 1.0953 1.4202 1.0948 1.4176 1.0958 1.0959 1.4156 1.0957 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 5 6 8 9 1 1 1 6 6 7 2 2 2 5 5 8 5 5 11 3 3 3 6 6 9 4 4 4 8 8 11 5 5 13 7 7 9 7 7 13 10 10 12 11 11 18 12 12 18 10 10 19 13 13 20 14 14 15 16 16 20 17 17 19 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 25 28 31 32 6 7 10 7 10 10 5 8 21 8 21 21 11 12 12 6 9 22 9 22 22 8 11 23 11 23 23 13 16 16 9 14 14 13 15 15 12 17 17 18 24 24 18 26 26 19 27 27 20 29 29 15 30 30 20 33 33 19 34 34 104.6501 106.851 108.1388 108.0903 107.0985 108.1247 108.5157 108.9028 121.7176 101.8288 108.0297 109.5542 110.5364 107.247 111.2226 110.1642 126.0185 110.9689 122.6516 105.5823 111.0459 110.2131 114.3756 107.4397 108.1017 109.2364 114.1951 102.4519 112.8537 108.1765 109.2794 109.3898 129.3533 120.9842 118.8819 117.5795 122.9968 107.5582 119.2188 132.9296 108.5764 120.3297 131.0119 120.041 119.5744 120.3658 118.4432 121.4717 120.0518 118.5788 120.4896 120.9288 118.7427 121.0706 120.1852 121.4329 119.1884 119.2969 120.6306 119.741 119.6284 120.729 119.6809 119.5894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 25 25 25 28 28 28 31 31 31 32 32 32 1 1 1 7 7 7 10 10 10 1 1 6 6 10 10 1 1 6 6 7 7 2 2 2 5 5 5 21 21 21 5 5 12 12 5 5 11 11 3 3 3 6 6 6 22 22 22 4 4 8 8 23 23 5 5 16 16 5 5 13 13 7 7 9 9 7 7 15 15 7 7 13 13 10 10 12 12 11 11 24 24 12 12 26 26 10 10 27 27 13 13 29 29 16 16 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 5 5 5 6 6 6 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 7 10 5 8 21 6 9 22 8 11 23 2 8 21 2 8 21 2 8 21 11 12 11 12 11 12 13 16 13 16 13 16 3 9 22 3 9 22 3 9 22 9 14 9 14 13 15 13 15 4 11 23 4 11 23 4 11 23 7 14 7 14 7 14 12 17 12 17 19 27 19 27 18 24 18 24 10 17 10 17 18 26 18 26 20 29 20 29 15 30 15 30 14 30 14 30 20 33 20 33 19 34 19 34 17 34 17 -51.8898 -169.1048 81.1958 -160.8154 -44.2963 77.2837 180.0608 55.5616 -64.2026 -77.1512 50.2757 168.304 55.6325 -62.3761 177.1094 172.3351 54.3266 -66.188 -69.8672 172.1242 51.6097 84.8464 -101.9413 -31.1993 142.013 -160.9521 12.2602 101.3415 -72.5991 -133.8047 52.2547 -12.57 173.4894 57.6336 -179.9776 -59.985 174.6461 -62.965 57.0275 -64.17 58.2189 178.2114 9.0209 -179.1643 -163.4472 8.3676 -7.6112 177.824 165.8694 -8.6954 -72.0236 159.7968 38.766 168.6136 40.434 -80.5968 48.9915 -79.1882 159.781 -137.8788 50.7751 -12.3342 176.3196 108.0673 -63.2789 8.786 -174.1584 -176.6774 0.3783 173.5105 -7.1026 0.1801 179.567 -2.0987 179.4761 169.3533 -9.072 -0.8189 -177.4505 172.6983 -3.9332 2.5276 -179.5738 -170.3876 7.511 -0.3859 -179.944 175.9144 -3.6437 -3.745 179.5669 174.6677 -2.0205 3.4925 -179.8229 -174.4369 2.2477 -0.7256 179.209 179.8903 -0.175 -0.1581 -179.8326 179.4041 -0.2704 0.7249 -179.6002 -179.2097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:20,19,18,17,15,14,16,13,12,11,10,7,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:34OOOOCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s6;s4s8;s5;s7s9;s7;s10s12;s11;s12;s10;s13;s14s15;s16;s17s19;s6;s8;s9;s14;s1;s15;s16;s2;s17;s18;s3;s4;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.821645 0.000000 4.255372 2.863096 0.000000 4.000464 4.759052 3.151586 0.000000 1.430439 2.423016 3.760832 3.972782 0.000000 2.425593 1.427739 2.418839 3.746822 1.529462 0.000000 2.412937 3.718511 4.118762 3.459256 1.513556 2.446279 0.000000 2.920789 2.418662 1.432681 2.427279 2.516497 1.549247 2.861527 0.000000 3.502700 3.830963 2.408226 1.426761 3.008494 2.614232 2.497284 1.553961 0.000000 2.366512 3.169107 5.053180 5.424256 1.515322 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13228 0.85945 0.94223 0.90878 1.34917 1.07171 1.04625 0.51438 0.26765 0.32127 1.13223 0.85956 0.93652 0.90580 1.23299 0.98614 1.25980 0.43654 0.23644 0.45387 1.13225 0.85956 0.93816 0.90712 1.00109 1.27391 1.19892 0.22212 0.48283 0.43088 1.13227 0.85952 0.94185 0.90155 1.14889 1.34619 0.97517 0.39808 0.53228 0.18622 1.17430 0.81355 0.73516 0.58668 0.91582 0.91442 0.74637 0.15091 0.19136 -0.01097 1.17437 0.81397 0.73948 0.57926 0.88368 0.73793 0.95721 0.07651 0.00343 0.28430 1.17428 0.81350 0.74989 0.42745 0.94330 0.89458 0.79232 -0.01923 0.07303 0.18011 1.17440 0.81389 0.74143 0.55662 0.84770 0.85684 0.86112 0.09595 0.14127 0.08170 1.17435 0.81389 0.73751 0.61725 0.84117 0.89521 0.85377 0.14526 0.08823 0.15041 1.17433 0.81364 0.75669 0.38770 0.90440 0.93032 0.77954 -0.13783 -0.25668 0.18603 1.17428 0.81371 0.75366 0.38856 0.92659 0.92739 0.78158 -0.14817 -0.14328 0.20985 1.17428 0.81364 0.75870 0.40160 0.92286 0.94672 0.77725 -0.09275 -0.13652 0.19426 1.17429 0.81366 0.75617 0.41997 0.93785 0.91662 0.78640 -0.10245 -0.08840 0.21390 1.17434 0.81398 0.75114 0.56330 0.94489 0.92195 0.76622 0.19697 0.03935 0.23996 1.17430 0.81399 0.74941 0.54901 0.93874 0.93782 0.77322 0.17669 0.09395 0.23556 1.17431 0.81394 0.75274 0.54982 0.92624 0.96120 0.76063 0.08441 0.22976 0.22988 1.17430 0.81398 0.75015 0.53868 0.92927 0.94688 0.77277 0.04229 0.20294 0.24097 1.17439 0.81409 0.75585 0.51438 0.91755 0.94204 0.75552 -0.04553 0.15877 0.24067 1.17438 0.81410 0.75568 0.51508 0.93058 0.92873 0.76144 0.06148 0.05557 0.24107 1.17439 0.81410 0.75563 0.51912 0.94095 0.91787 0.76005 0.14959 -0.02638 0.23895 0.51713 0.21573 0.51789 0.24214 0.51629 0.22077 0.51828 0.22159 0.48757 0.14249 0.52071 0.22871 0.51900 0.19280 0.48694 0.13997 0.52136 0.22977 0.51979 0.24838 0.49172 0.13780 0.49317 0.15533 0.52012 0.24817 0.52029 0.24868 -0.2374 -0.1294 0.9312 0.9696 -107.2354 -102.9347 -119.7469 4.9745 1.7242 3.4791 2.7369 7.0376 -9.7746 4.9745 1.7242 3.4791 55.5435 22.8224 -8.0186 3.4477 -14.0789 9.7022 -13.3521 -4.7438 1.4286 -4.7644 -3570.4919 -1982.9965 -357.6635 85.4365 -30.0004 3.0294 16.9474 29.3735 -0.5825 -893.0069 -714.4003 -434.7891 26.8361 -0.9889 -5.0911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:20,19,18,17,15,14,16,13,12,11,10,7,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:34OOOOCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s6;s4s8;s5;s7s9;s7;s10s12;s11;s12;s10;s13;s14s15;s16;s17s19;s6;s8;s9;s14;s1;s15;s16;s2;s17;s18;s3;s4;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.765964 0.000000 4.134110 2.782780 0.000000 4.437513 4.925075 3.037903 0.000000 1.494303 2.432876 3.748896 4.266244 0.000000 2.438934 1.468573 2.403564 3.868051 1.537642 0.000000 2.440413 3.764323 4.203742 3.698858 1.519775 2.487605 0.000000 2.863147 2.463670 1.470597 2.470405 2.483361 1.546746 2.822286 0.000000 3.607101 3.868118 2.487559 1.483136 3.038888 2.599758 2.519029 1.546542 0.000000 2.456587 3.197369 5.072745 5.720589 1.532217 2.681285 2.368984 3.942745 4.421399 0.000000 3.301219 4.342055 3.818672 2.524638 2.602961 2.941938 1.400726 2.558109 1.523715 3.715810 0.000000 3.281118 4.797905 5.570542 4.954645 2.422521 3.645892 1.419466 4.223754 3.832762 2.367532 2.474346 0.000000 3.277158 4.530309 6.006894 6.037614 2.418636 3.728660 2.343433 4.750536 4.790289 1.430611 3.676224 1.484940 0.000000 4.511226 5.750812 5.048385 3.107725 3.862558 4.329841 2.414511 3.905266 2.589451 4.718194 1.422335 2.831513 4.276000 0.000000 4.497143 6.100449 6.476438 5.282208 3.747304 4.837617 2.439818 5.154806 4.374931 3.753736 2.869247 1.408986 2.653367 2.473776 0.000000 3.263544 3.349063 5.748869 6.892525 2.653043 3.403155 3.749924 4.840463 5.586167 1.402219 5.059092 3.701122 2.465416 6.107429 5.040640 0.000000 4.482067 5.645964 7.341224 7.424650 3.753139 5.008609 3.726083 6.130957 6.175492 2.462572 5.011308 2.632952 1.408190 5.427932 3.369582 2.863618 0.000000 4.972871 6.484081 6.242132 4.494578 4.289506 5.096896 2.779496 5.006136 3.869497 4.723851 2.457469 2.431825 3.875330 1.414718 1.421497 6.092361 4.755078 0.000000 4.470696 4.747342 7.131280 8.135711 3.900930 4.765959 4.731147 6.199732 6.809210 2.426606 6.094063 4.280413 2.818150 6.957619 5.440880 1.420191 2.462591 6.678983 0.000000 4.961675 5.722472 7.820459 8.362753 4.323064 5.421245 4.720642 6.739877 7.055832 2.812311 6.073666 3.868919 2.431529 6.672630 4.758938 2.463670 1.417563 6.117889 1.415643 0.000000 3.422820 2.128304 2.684568 4.248625 2.197549 1.109130 2.801437 2.192105 2.848652 2.937223 3.160779 3.770432 3.835725 4.399638 4.859615 3.593280 5.017134 5.111019 4.825730 5.418935 0.000000 2.403430 2.681895 2.126963 2.607787 2.653232 2.157502 3.106324 1.110375 2.166064 4.155620 2.948953 4.483258 4.982607 4.255547 5.433412 5.018625 6.356226 5.312642 6.385823 6.947894 3.086577 0.000000 4.521881 4.273933 2.568084 2.032964 3.697549 3.001459 3.158158 2.164511 1.106921 4.922653 2.158877 4.326855 5.259893 2.913691 4.757160 6.026384 6.583538 4.172838 7.207049 7.444702 2.845146 3.050663 0.000000 5.346781 6.425610 5.257436 2.884433 4.772372 5.014135 3.411097 4.313678 2.817133 5.744360 2.182088 3.925938 5.364375 1.095577 3.462824 7.120542 6.512146 2.183747 8.017124 7.756612 5.049629 4.672091 2.954963 0.000000 0.997345 2.240589 4.074422 4.967576 1.995368 2.484868 3.268001 3.063817 4.146610 2.756753 4.103003 4.114289 3.863011 5.396167 5.402843 3.154408 4.961644 5.914265 4.431941 5.182549 3.510653 2.569261 4.987521 6.194563 0.000000 5.331357 6.975354 7.528432 6.361752 4.612194 5.778086 3.445416 6.212093 5.464120 4.318183 3.963209 2.190062 2.999033 3.459210 1.095312 5.459946 3.245228 2.186271 5.586059 4.654773 5.747557 6.479447 5.800594 4.357169 6.210695 0.000000 3.371017 2.761556 5.418415 6.990393 2.942121 3.273874 4.293331 4.722919 5.730097 2.173155 5.483274 4.538172 3.459325 6.676728 5.923227 1.094796 3.958402 6.852161 2.194034 3.459212 3.537955 4.864804 6.156261 7.625153 2.944150 6.441333 0.000000 3.532990 0.993457 2.261552 4.876299 3.263711 1.997380 4.438487 2.493369 3.977561 4.152562 4.763902 5.587101 5.446520 6.168400 6.821887 4.304344 6.591862 7.052947 5.683105 6.679713 2.480289 2.768804 4.260035 6.708770 2.996368 7.748047 3.646820 0.000000 5.301246 6.645622 8.142008 7.905834 4.601138 5.885950 4.268016 6.886713 6.724683 3.463079 5.417685 2.954495 2.185535 5.558297 3.220426 3.959393 1.095807 4.634472 3.453909 2.184569 5.851669 7.117218 7.103419 6.609306 5.884425 2.745574 5.054178 7.574922 0.000000 6.025450 7.569039 7.181908 5.188000 5.384397 6.168111 3.875107 6.000759 4.752250 5.761913 3.445156 3.424457 4.804562 2.171278 2.178546 7.108866 5.513718 1.095851 7.598782 6.912238 6.135738 6.300862 4.959688 2.503231 6.981104 2.506538 7.906834 8.114235 5.207905 0.000000 4.703288 3.687926 0.990917 2.657624 4.476317 3.275472 4.736381 2.012936 2.623465 5.887767 4.103136 6.136251 6.731753 5.189858 6.911290 6.646129 8.101873 6.492939 8.031983 8.667212 3.588487 2.407468 2.694429 5.208913 4.710205 7.991888 6.343067 3.133595 8.848570 7.356618 0.000000 4.105200 5.088284 3.581039 0.992459 4.234867 4.113640 3.672004 2.775497 2.024548 5.691667 2.642317 4.875726 5.964051 3.186508 5.196828 6.880663 7.337483 4.458671 8.101956 8.295631 4.689974 2.524002 2.859408 3.068348 4.695347 6.254903 7.009992 5.139923 7.796943 5.148199 3.239060 0.000000 5.290359 5.265352 7.811513 9.064351 4.818523 5.523910 5.769284 7.000752 7.736026 3.421236 7.117911 5.374204 3.913741 8.027189 6.530114 2.182065 3.450252 7.771254 1.095702 2.176758 5.564345 7.170548 8.107578 9.077292 5.089265 6.638944 2.526471 6.143570 4.351600 8.687602 8.741697 9.042224 0.000000 6.011692 6.763924 8.901143 9.422589 5.417207 6.504632 5.754584 7.833141 8.117883 3.908048 7.087978 4.792542 3.425973 7.589227 5.511310 3.451723 2.179140 6.908935 2.176423 1.095809 6.459030 8.039855 8.480229 8.669858 6.214100 5.220244 4.359638 7.713780 2.511150 7.609718 9.755097 9.346842 2.498429 0.000000 0.5392159 0.3192152 0.2143046 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 10058 LenP2D= 33349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.26D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -917.505150174122 -917.579312321138 -0.074162147016 -917.787551454537 -0.208239133400 -917.806213967863 -0.018662513326 -917.810276452301 -0.004062484437 -917.812283921880 -0.002007469579 -917.812299083651 -0.000015161771 -917.812307913028 -0.000008829377 -917.812395468133 -0.000087555105 -917.812395712766 -0.000000244633 -917.812395713931 -0.000000001166 -917.812395910063 -0.000000196132 -917.812395917194 -0.000000007131 -917.812395917456 -0.000000000262 -917.812395917499 -0.000000000043 -917.812395917499 0.000000000000 -917.812395917 16 9.147523003351e+02 -5.311384577792e+03 1.895378309911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.33919695e-02 -5.08971144e-02 3.66348243e-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 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 -0.014580533 0.008436208 -0.030009220 0.017844118 -0.016962134 -0.017511867 0.005347532 -0.020833984 0.024711951 -0.039458046 0.001991137 -0.005600645 0.003144083 0.008080831 0.019624711 -0.009457411 0.006630872 0.007342955 0.000108705 -0.006392730 -0.003386245 0.008684445 0.017888812 0.003215182 0.020409770 0.002497126 -0.002564153 -0.002332431 0.001054375 0.011346563 0.008288997 -0.007661575 0.003768999 -0.003647051 -0.005541957 -0.002544304 -0.001251826 -0.009581725 -0.002490602 -0.005346315 0.016651506 0.004574506 0.004422346 0.013522417 0.001700475 -0.003954419 -0.007793147 -0.003111700 0.007800247 0.007298104 0.000688228 -0.009924238 0.004519854 -0.000545615 0.014449902 -0.001160174 0.000597851 0.011421964 -0.003626696 0.001458317 -0.001400140 0.011175233 0.006348493 0.006597273 0.005521743 -0.012830389 -0.005129272 -0.002790781 0.003307778 -0.006134473 0.001213946 0.000399602 0.001305665 -0.019751583 -0.001785555 0.005672200 0.004524789 0.001075043 -0.003224988 -0.006492291 0.000592966 -0.010054294 -0.011995831 0.006472829 0.001563688 0.007282464 0.000380350 -0.001742012 0.005577662 0.000297974 -0.016068491 -0.001290500 -0.001717180 0.005850810 0.001018379 -0.015268660 0.004705554 -0.003987951 0.000646728 0.006088642 0.000977603 0.000814633 0.039458046 0.009856774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -917.834857780515 -917.834876741803 -0.000018961287 -917.834876667197 0.000000074606 -917.834876870826 -0.000000203629 -917.834876878010 -0.000000007184 -917.834876881252 -0.000000003242 -917.834876881458 -0.000000000206 -917.834876881463 -0.000000000005 -917.834876881473 -0.000000000010 -917.834876881 9 9.134598839177e+02 -5.265850695474e+03 1.873425832277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.776698 -18.776547 -18.771853 -18.759170 -9.972403 -9.969513 -9.966210 -9.962590 -9.926614 -9.923023 -9.918606 -9.917928 -9.916590 -9.916371 -9.914674 -9.913375 -9.910910 -9.910585 -9.909356 -9.907092 -0.960783 -0.944147 -0.932300 -0.918916 -0.816145 -0.778141 -0.740693 -0.729359 -0.687021 -0.679773 -0.655631 -0.650494 -0.593482 -0.583531 -0.563178 -0.535818 -0.523406 -0.516240 -0.491039 -0.478129 -0.464762 -0.451738 -0.442568 -0.430423 -0.428285 -0.422336 -0.407709 -0.399804 -0.388451 -0.383054 -0.373502 -0.367440 -0.363913 -0.345708 -0.334077 -0.328003 -0.321343 -0.315759 -0.308563 -0.306014 -0.301253 -0.285224 -0.281422 -0.263364 -0.254909 -0.239651 -0.236601 -0.231299 -0.226207 -0.215715 -0.200230 -0.076000 -0.062516 -0.035013 -0.012237 0.021975 0.039815 0.057196 0.072088 0.078384 0.093158 0.096091 0.102014 0.108106 0.119284 0.123880 0.124423 0.128005 0.136521 0.141241 0.148408 0.149988 0.156795 0.170511 0.179507 0.186560 0.197095 0.202769 0.203225 0.208985 0.220257 0.227169 0.235513 0.240322 0.246030 0.261563 0.271127 0.272902 0.280296 0.286682 0.289602 0.303241 0.306508 0.313608 0.321028 0.327949 0.339893 0.343126 0.351741 0.356948 0.363851 0.365085 0.376209 0.379251 0.386815 0.388171 0.393283 0.395645 0.398208 0.415581 0.419981 0.423217 0.428291 0.434970 0.446179 0.449672 0.458907 0.469833 0.474002 0.492449 0.499767 0.513795 0.528998 0.538994 0.556791 0.559213 0.582008 0.583798 0.589953 0.600508 0.605477 0.608072 0.612121 0.631954 0.641550 0.654288 0.669816 0.674308 0.694095 0.710765 0.718652 0.758263 0.781013 0.790352 0.792490 0.827135 0.828263 0.837292 0.842226 0.861410 0.871638 0.883482 0.909335 0.919737 0.920717 0.941815 0.959065 0.961599 0.966329 0.978635 0.990844 1.002668 1.012801 1.039829 1.063112 1.101823 1.103585 1.128843 1.138248 1.149663 1.162430 1.183268 1.197829 1.207986 1.217728 1.236795 1.254977 1.270252 1.316267 1.341145 1.417221 1.441021 1.474762 1.477950 1.645339 1.764723 1.771618 1.788227 22.277413 22.445180 22.505251 22.534218 22.580171 22.604212 22.609363 22.619880 22.650622 22.678501 22.689180 22.726816 22.738882 22.765856 22.799152 22.823487 41.462033 41.540127 41.541825 41.565077 29.118417 29.118250 29.118034 29.117533 15.956382 15.958081 15.957988 15.957338 15.952737 15.951971 15.952268 15.955917 15.949548 15.954798 15.954647 15.951878 15.954690 15.955853 15.956071 15.954207 2.337369 2.484918 2.594181 2.636952 1.565941 1.510667 1.631668 1.580909 1.639123 1.727970 1.693683 1.739577 1.679191 1.519292 1.563529 1.515202 1.516729 1.521872 1.373708 1.427043 1.464849 1.387699 1.620854 1.554928 1.460171 1.431781 1.403920 1.412005 1.490729 1.354122 1.486952 1.432760 1.443569 1.210458 1.481138 1.624738 1.679161 1.294786 1.941582 1.923141 1.685652 2.013019 1.932938 1.555794 1.780159 2.042116 1.575640 1.648259 2.043506 1.983770 1.363610 1.476312 1.486413 1.496712 1.520840 1.767344 1.606858 1.714930 1.697238 1.867798 1.389505 1.260943 1.471799 1.723982 1.498450 1.553924 1.566893 1.308400 1.609242 1.414033 1.764536 1.536363 1.814397 1.471567 1.758074 1.834110 1.387520 2.018712 1.669864 1.554960 1.475290 1.650684 1.486099 1.888718 1.771088 1.539702 1.482199 1.553124 1.525434 1.322198 1.669632 1.488285 1.640223 1.698792 1.691020 1.439949 1.768521 1.809527 1.744039 1.746433 1.868655 1.691880 1.867146 1.804521 1.657596 1.726832 1.818755 2.311820 1.826518 1.964624 2.080653 1.897056 1.809853 2.205981 1.968543 2.110121 1.730163 1.896776 2.476483 1.940951 1.711618 2.223871 2.021845 2.075159 2.211940 2.016560 2.005799 2.040209 2.457844 2.162191 2.934419 2.347676 2.161021 2.701242 2.521201 2.958617 2.565775 2.412224 2.561060 2.682721 2.557644 2.448151 2.299062 2.752576 2.712709 2.553656 2.862532 2.474938 2.597356 2.647663 2.759220 2.975011 2.894780 2.966422 2.924619 2.936389 2.790502 2.919785 2.931339 2.900009 2.939887 2.793015 3.037166 2.780685 2.751993 2.682538 2.671447 2.654625 2.805028 2.751378 2.712593 2.751415 2.968004 2.735350 2.834385 2.825235 3.154052 2.985744 3.118780 2.953980 3.502884 3.064441 2.937013 3.513645 4.297583 5.133248 4.992963 5.214527 57.412844 57.407820 57.416596 57.410900 57.407026 57.411020 57.403374 57.398219 57.393272 57.406615 57.393934 57.396936 57.402922 57.400781 57.383985 57.391014 105.853367 105.845065 105.843849 105.843380 9.134598839177D+02 PT3020.200S 2017-09-13T07:53:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 -0.413177 -0.439893 -0.446842 -0.422014 -0.217613 -0.250139 -0.029210 -0.170909 -0.317058 0.461860 0.315823 0.239946 0.171988 -0.412111 -0.442696 -0.482948 -0.412235 -0.227732 -0.238120 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41.54013 41.54183 41.56508 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77670 -18.77655 -18.77185 -18.75917 -9.97240 -9.96951 -9.96621 -9.96259 -9.92661 -9.92302 -9.91861 -9.91793 -9.91659 -9.91637 -9.91467 -9.91338 -9.91091 -9.91058 -9.90936 -9.90709 -0.96078 -0.94415 -0.93230 -0.91892 -0.81614 -0.77814 -0.74069 -0.72936 -0.68702 -0.67977 -0.65563 -0.65049 -0.59348 -0.58353 -0.56318 -0.53582 -0.52341 -0.51624 -0.49104 -0.47813 -0.46476 -0.45174 -0.44257 -0.43042 -0.42829 -0.42234 -0.40771 -0.39980 -0.38845 -0.38305 -0.37350 -0.36744 -0.36391 -0.34571 -0.33408 -0.32800 -0.32134 -0.31576 -0.30856 -0.30601 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13240 0.85934 0.94822 0.93232 1.33998 1.06038 1.01993 0.51364 0.28267 0.33905 1.13231 0.85950 0.93937 0.92465 1.16730 0.97382 1.30562 0.40426 0.25609 0.50728 1.13231 0.85951 0.93943 0.92452 1.00166 1.19041 1.25412 0.24342 0.45367 0.47430 1.13238 0.85944 0.94762 0.91581 1.08341 1.33069 1.01458 0.38585 0.53632 0.23258 1.17440 0.81355 0.73148 0.63832 0.90468 0.90310 0.73007 0.12309 0.16233 -0.00451 1.17443 0.81398 0.73800 0.59124 0.88022 0.72813 0.94481 0.05840 0.01653 0.24689 1.17430 0.81357 0.74722 0.46781 0.93398 0.89422 0.78614 -0.02362 0.06438 0.18961 1.17443 0.81391 0.73828 0.55700 0.82588 0.81574 0.90939 0.08104 0.10360 0.12192 1.17442 0.81391 0.73678 0.60106 0.77033 0.88792 0.89929 0.08840 0.10174 0.21210 1.17436 0.81370 0.75426 0.42068 0.89403 0.92367 0.77703 -0.12751 -0.24304 0.19381 1.17434 0.81378 0.75017 0.43612 0.90950 0.91734 0.78027 -0.09096 -0.15432 0.18438 1.17435 0.81371 0.75528 0.45223 0.90774 0.93522 0.76694 -0.09853 -0.14379 0.20477 1.17435 0.81372 0.75310 0.46389 0.92339 0.90606 0.77858 -0.10581 -0.09601 0.21170 1.17437 0.81402 0.75032 0.57360 0.94055 0.91246 0.76189 0.18253 0.04759 0.24599 1.17436 0.81403 0.74893 0.56914 0.92814 0.92661 0.76401 0.16966 0.08962 0.24219 1.17436 0.81399 0.75161 0.57132 0.91370 0.95382 0.75368 0.07679 0.22059 0.23215 1.17436 0.81402 0.74949 0.56057 0.91607 0.93955 0.76472 0.04095 0.19582 0.24832 1.17442 0.81412 0.75592 0.52445 0.90872 0.93981 0.75015 -0.04528 0.15203 0.24287 1.17442 0.81413 0.75543 0.52985 0.92054 0.92362 0.75540 0.06014 0.05103 0.24768 1.17442 0.81413 0.75580 0.52892 0.93440 0.91090 0.75458 0.14480 -0.02702 0.24302 0.51179 0.23953 0.50978 0.24624 0.51128 0.22824 0.51324 0.22567 0.47588 0.15623 0.51552 0.23955 0.51335 0.20169 0.47356 0.15298 0.51616 0.24117 0.51557 0.25622 0.47948 0.15123 0.48561 0.16981 0.51565 0.25608 0.51584 0.25688 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 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 -0.427936 -0.470187 -0.473349 -0.438670 -0.176498 -0.192634 -0.047617 -0.141183 -0.285951 0.419018 0.279381 0.232086 0.177029 -0.403313 -0.426687 -0.461995 -0.403867 -0.217206 -0.232241 -0.233938 0.248679 0.243982 0.260477 0.261089 0.367882 0.244934 0.284960 0.373456 0.242678 0.228207 0.369289 0.344579 0.228266 0.227278 0.00000 -2.99259341e-02 2.74673774e-01 1.60367593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0761 0.6982 0.4076 0.8120 -105.6682 -103.7327 -120.7480 3.2136 4.9860 2.6310 4.3814 6.3170 -10.6984 3.2136 4.9860 2.6310 62.8158 32.6208 -5.2639 4.1891 -9.9511 -11.9669 -17.0423 -2.2037 -7.1911 -3.7103 -3729.5658 -2064.7324 -323.6942 78.6511 84.1659 4.3755 38.4728 5.1315 12.5686 -924.1019 -718.1255 -457.5033 5.9962 6.2303 -9.2101 0 -917.8348769 5.641E-9 3.999E-5 3.2574817,4.6965147,-7.9539964,2.3892408,3.7069391,1.9560955 C01 [X(C16H14O4)] -0.0299259 0.2746738 0.1603676 @ -0.000032340 0.000003991 -0.000073656 0.000042748 -0.000121319 -0.000077812 -0.000029266 -0.000051848 -0.000003454 -0.000042792 0.000044617 0.000052531 0.000127406 0.000092837 -0.000007914 -0.000084345 0.000176987 0.000125884 0.000021036 -0.000044741 0.000016707 0.000036917 0.000064854 -0.000006856 0.000055750 -0.000034788 -0.000017005 -0.000079200 0.000010463 0.000031423 0.000009432 -0.000020690 -0.000009458 -0.000029843 0.000048870 -0.000010731 0.000021333 -0.000028600 0.000014138 0.000018269 0.000023760 0.000033946 0.000003302 -0.000010104 0.000000121 0.000039418 0.000001840 0.000002787 0.000020944 0.000000521 -0.000009920 -0.000014979 -0.000007713 0.000012439 -0.000020577 -0.000000621 -0.000005476 -0.000020208 0.000001809 -0.000004122 -0.000004890 -0.000029689 -0.000032660 0.000001422 -0.000002032 0.000004817 -0.000012697 0.000002064 -0.000014530 -0.000004953 -0.000017310 -0.000014877 0.000006689 -0.000081442 0.000000955 0.000000241 -0.000010187 0.000005388 -0.000006504 0.000008307 -0.000004008 0.000000530 0.000020586 0.000010203 -0.000006463 -0.000007376 0.000001769 0.000008963 -0.000002684 0.000000607 -0.000027215 0.000006979 0.000000947 0.000012094 -0.000038131 -0.000015440 -0.000006788 0.000000482 -0.000006852 -0.000003434 0.000000309 0.000000108 256.16879999999986 AuxInfo=1/0/N:20,19,18,17,15,14,16,13,12,11,10,7,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:34OOOOCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s6;s4s8;s5;s7s9;s7;s10s12;s11;s12;s10;s13;s14s15;s16;s17s19;s6;s8;s9;s14;s1;s15;s16;s2;s17;s18;s3;s4;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000178690 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:20,19,18,17,15,14,16,13,12,11,10,7,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:34OOOOCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s6;s4s8;s5;s7s9;s7;s10s12;s11;s12;s10;s13;s14s15;s16;s17s19;s6;s8;s9;s14;s1;s15;s16;s2;s17;s18;s3;s4;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28025.inp" -scrdir="/scratch/" chk=000178690-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 000178690 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000314 0.000061 0.020103 0.004795 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.757381e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1561.1301333775 228 536 228 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 256.16879999999986 AuxInfo=1/0/N:20,19,18,17,15,14,16,13,12,11,10,7,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:34OOOOCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s6;s4s8;s5;s7s9;s7;s10s12;s11;s12;s10;s13;s14s15;s16;s17s19;s6;s8;s9;s14;s1;s15;s16;s2;s17;s18;s3;s4;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.765964 0.000000 4.134110 2.782781 0.000000 4.437513 4.925075 3.037903 0.000000 1.494302 2.432877 3.748897 4.266245 0.000000 2.438934 1.468574 2.403564 3.868050 1.537642 0.000000 2.440412 3.764324 4.203742 3.698858 1.519776 2.487605 0.000000 2.863147 2.463671 1.470597 2.470405 2.483361 1.546745 2.822286 0.000000 3.607101 3.868119 2.487558 1.483135 3.038889 2.599758 2.519030 1.546542 0.000000 2.456586 3.197370 5.072745 5.720589 1.532217 2.681285 2.368984 3.942745 4.421400 0.000000 3.301218 4.342055 3.818671 2.524637 2.602961 2.941937 1.400726 2.558109 1.523715 3.715810 0.000000 3.281117 4.797905 5.570542 4.954645 2.422521 3.645892 1.419465 4.223753 3.832762 2.367531 2.474346 0.000000 3.277157 4.530310 6.006895 6.037615 2.418636 3.728660 2.343434 4.750536 4.790290 1.430610 3.676225 1.484940 0.000000 4.511226 5.750813 5.048385 3.107725 3.862558 4.329841 2.414510 3.905266 2.589451 4.718194 1.422335 2.831513 4.276000 0.000000 4.497142 6.100450 6.476438 5.282208 3.747304 4.837617 2.439818 5.154805 4.374931 3.753736 2.869247 1.408986 2.653367 2.473776 0.000000 3.263543 3.349063 5.748869 6.892525 2.653042 3.403155 3.749924 4.840463 5.586167 1.402219 5.059092 3.701121 2.465416 6.107429 5.040640 0.000000 4.482067 5.645964 7.341225 7.424650 3.753139 5.008609 3.726083 6.130957 6.175493 2.462572 5.011308 2.632952 1.408190 5.427932 3.369582 2.863618 0.000000 4.972870 6.484081 6.242132 4.494578 4.289506 5.096895 2.779495 5.006136 3.869498 4.723850 2.457470 2.431825 3.875330 1.414718 1.421496 6.092361 4.755078 0.000000 4.470695 4.747342 7.131280 8.135711 3.900930 4.765959 4.731147 6.199731 6.809210 2.426605 6.094062 4.280412 2.818149 6.957619 5.440880 1.420191 2.462591 6.678983 0.000000 4.961675 5.722472 7.820459 8.362753 4.323064 5.421245 4.720643 6.739877 7.055833 2.812311 6.073666 3.868919 2.431530 6.672631 4.758939 2.463670 1.417564 6.117889 1.415643 0.000000 3.422819 2.128304 2.684568 4.248624 2.197550 1.109130 2.801437 2.192105 2.848652 2.937223 3.160779 3.770432 3.835725 4.399637 4.859614 3.593280 5.017134 5.111019 4.825730 5.418936 0.000000 2.403431 2.681895 2.126964 2.607786 2.653232 2.157502 3.106325 1.110375 2.166064 4.155620 2.948952 4.483258 4.982607 4.255547 5.433412 5.018624 6.356226 5.312641 6.385823 6.947894 3.086577 0.000000 4.521881 4.273933 2.568083 2.032964 3.697550 3.001459 3.158158 2.164511 1.106922 4.922653 2.158877 4.326855 5.259893 2.913691 4.757160 6.026384 6.583539 4.172838 7.207049 7.444703 2.845146 3.050663 0.000000 5.346780 6.425610 5.257436 2.884433 4.772372 5.014134 3.411097 4.313678 2.817133 5.744360 2.182089 3.925938 5.364376 1.095576 3.462823 7.120542 6.512146 2.183747 8.017124 7.756612 5.049629 4.672091 2.954963 0.000000 0.997345 2.240589 4.074422 4.967575 1.995368 2.484867 3.268001 3.063816 4.146610 2.756753 4.103002 4.114288 3.863010 5.396166 5.402842 3.154408 4.961644 5.914264 4.431941 5.182550 3.510653 2.569260 4.987521 6.194562 0.000000 5.331356 6.975354 7.528432 6.361752 4.612194 5.778086 3.445415 6.212093 5.464120 4.318183 3.963209 2.190062 2.999033 3.459210 1.095313 5.459945 3.245228 2.186271 5.586059 4.654774 5.747557 6.479447 5.800594 4.357169 6.210695 0.000000 3.371017 2.761556 5.418416 6.990393 2.942121 3.273874 4.293331 4.722919 5.730097 2.173155 5.483273 4.538171 3.459325 6.676728 5.923227 1.094795 3.958401 6.852161 2.194033 3.459211 3.537955 4.864805 6.156261 7.625152 2.944150 6.441332 0.000000 3.532990 0.993457 2.261552 4.876298 3.263711 1.997380 4.438487 2.493369 3.977560 4.152563 4.763901 5.587100 5.446520 6.168400 6.821886 4.304343 6.591862 7.052946 5.683104 6.679713 2.480289 2.768804 4.260035 6.708770 2.996368 7.748046 3.646820 0.000000 5.301245 6.645622 8.142008 7.905834 4.601137 5.885949 4.268015 6.886713 6.724683 3.463078 5.417684 2.954495 2.185535 5.558296 3.220426 3.959393 1.095807 4.634471 3.453910 2.184570 5.851669 7.117218 7.103419 6.609305 5.884425 2.745573 5.054177 7.574922 0.000000 6.025450 7.569039 7.181907 5.188000 5.384397 6.168111 3.875106 6.000758 4.752250 5.761912 3.445156 3.424457 4.804562 2.171277 2.178546 7.108865 5.513718 1.095851 7.598781 6.912239 6.135737 6.300862 4.959688 2.503230 6.981103 2.506539 7.906833 8.114235 5.207904 0.000000 4.703288 3.687925 0.990917 2.657624 4.476316 3.275471 4.736381 2.012936 2.623465 5.887766 4.103135 6.136250 6.731753 5.189857 6.911289 6.646128 8.101873 6.492938 8.031982 8.667212 3.588486 2.407467 2.694429 5.208913 4.710204 7.991887 6.343066 3.133594 8.848570 7.356618 0.000000 4.105200 5.088284 3.581038 0.992459 4.234867 4.113639 3.672004 2.775496 2.024547 5.691667 2.642316 4.875726 5.964051 3.186508 5.196827 6.880662 7.337483 4.458671 8.101955 8.295632 4.689973 2.524002 2.859408 3.068348 4.695346 6.254903 7.009992 5.139922 7.796942 5.148199 3.239059 0.000000 5.290359 5.265352 7.811513 9.064351 4.818523 5.523910 5.769284 7.000752 7.736027 3.421236 7.117911 5.374204 3.913740 8.027189 6.530115 2.182066 3.450252 7.771254 1.095702 2.176757 5.564346 7.170548 8.107578 9.077293 5.089265 6.638943 2.526472 6.143570 4.351601 8.687602 8.741697 9.042224 0.000000 6.011692 6.763924 8.901143 9.422589 5.417207 6.504633 5.754584 7.833142 8.117884 3.908048 7.087979 4.792543 3.425973 7.589228 5.511311 3.451723 2.179140 6.908935 2.176424 1.095809 6.459030 8.039855 8.480230 8.669858 6.214101 5.220243 4.359638 7.713780 2.511151 7.609718 9.755097 9.346842 2.498429 0.000000 C16H14O4 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 0 256.16879999999986 AuxInfo=1/0/N:20,19,18,17,15,14,16,13,12,11,10,7,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:34OOOOCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s6;s4s8;s5;s7s9;s7;s10s12;s11;s12;s10;s13;s14s15;s16;s17s19;s6;s8;s9;s14;s1;s15;s16;s2;s17;s18;s3;s4;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5392159 0.3192152 0.2143046 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 10058 LenP2D= 33349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.26D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -917.554843356922 -917.608807624845 -0.053964267923 -917.804036675889 -0.195229051043 -917.825630622691 -0.021593946803 -917.832218279334 -0.006587656643 -917.834927416755 -0.002709137421 -917.834946873134 -0.000019456379 -917.834958119687 -0.000011246552 -917.834897775009 0.000060344678 -917.834897895170 -0.000000120162 -917.834898079431 -0.000000184261 -917.834898294303 -0.000000214872 -917.834898302070 -0.000000007767 -917.834898302393 -0.000000000323 -917.834898302443 -0.000000000050 -917.834898302438 0.000000000005 -917.834898302 16 9.134597892138e+02 -5.265850550107e+03 1.873425729213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789165. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 5.45D+02 1.20D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 9.82D+01 1.51D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 5.27D-01 6.92D-02. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.89D-04 1.16D-03. 84 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 4.73D-08 1.91D-05. 10 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 8.20D-12 2.93D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 5.48D-15 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 504 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.905 17.368 210.921 4.028 -2.222 95.350 464.030 38.806 421.998 9.146 -7.346 166.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3077S 2017-09-13T08:06:56.000+02:00 -18.77670 -18.77655 -18.77185 -18.75917 -9.97241 -9.96951 -9.96621 -9.96259 -9.92662 -9.92303 -9.91861 -9.91793 -9.91659 -9.91638 -9.91468 -9.91338 -9.91091 -9.91059 -9.90936 -9.90710 -0.96078 -0.94415 -0.93230 -0.91892 -0.81615 -0.77814 -0.74069 -0.72936 -0.68702 -0.67977 -0.65563 -0.65049 -0.59348 -0.58353 -0.56318 -0.53582 -0.52341 -0.51624 -0.49104 -0.47813 -0.46476 -0.45174 -0.44257 -0.43042 -0.42829 -0.42233 -0.40771 -0.39980 -0.38845 -0.38306 -0.37351 -0.36744 -0.36391 -0.34571 -0.33408 -0.32800 -0.32134 -0.31576 -0.30856 -0.30601 -0.30125 -0.28522 -0.28142 -0.26336 -0.25491 -0.23965 -0.23660 -0.23130 -0.22621 -0.21572 -0.20023 -0.07600 -0.06251 -0.03502 -0.01224 0.02198 0.03982 0.05719 0.07208 0.07838 0.09315 0.09609 0.10202 0.10810 0.11928 0.12388 0.12442 0.12800 0.13651 0.14124 0.14840 0.14999 0.15680 0.17051 0.17950 0.18655 0.19710 0.20277 0.20322 0.20898 0.22025 0.22715 0.23551 0.24032 0.24603 0.26155 0.27110 0.27289 0.28029 0.28667 0.28959 0.30322 0.30651 0.31361 0.32101 0.32794 0.33989 0.34312 0.35174 0.35694 0.36384 0.36508 0.37620 0.37925 0.38680 0.38818 0.39328 0.39564 0.39820 0.41558 0.41998 0.42321 0.42829 0.43497 0.44616 0.44966 0.45891 0.46981 0.47400 0.49245 0.49977 0.51379 0.52899 0.53900 0.55678 0.55921 0.58201 0.58380 0.58995 0.60051 0.60547 0.60808 0.61211 0.63196 0.64155 0.65429 0.66982 0.67431 0.69410 0.71077 0.71864 0.75826 0.78101 0.79035 0.79249 0.82713 0.82826 0.83730 0.84222 0.86142 0.87164 0.88349 0.90933 0.91974 0.92072 0.94181 0.95905 0.96159 0.96632 0.97863 0.99084 1.00266 1.01280 1.03982 1.06311 1.10183 1.10358 1.12883 1.13825 1.14966 1.16243 1.18326 1.19782 1.20798 1.21772 1.23678 1.25498 1.27024 1.31629 1.34114 1.41722 1.44102 1.47475 1.47794 1.64534 1.76472 1.77161 1.78823 22.27741 22.44518 22.50525 22.53422 22.58017 22.60421 22.60936 22.61988 22.65062 22.67850 22.68918 22.72681 22.73888 22.76585 22.79915 22.82348 41.46203 41.54013 41.54183 41.56507 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 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 -0.427929 -0.470178 -0.473349 -0.438677 -0.176282 -0.192833 -0.047865 -0.141105 -0.285825 0.418765 0.279445 0.232118 0.177031 -0.403273 -0.426673 -0.461902 -0.403847 -0.217197 -0.232197 -0.233960 0.248736 0.243935 0.260434 0.261102 0.367888 0.244933 0.284959 0.373454 0.242679 0.228210 0.369289 0.344578 0.228248 0.227286 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 O O O O C C C C C C C C C C C C C C C C -0.060041 -0.096724 -0.104060 -0.094098 -0.176282 0.055903 -0.047865 0.102831 -0.025391 0.418765 0.279445 0.232118 0.177031 -0.142171 -0.181740 -0.176942 -0.161168 0.011013 -0.003950 -0.006674 0.00000 1.72301593e-02 2.74828545e-01 -1.61979054e-01 2.47904706e+02 1.73683049e+01 2.10921495e+02 4.02838260e+00 -2.22214998e+00 9.53502331e+01 -8.2636 -4.6590 0.0003 0.0005 0.0008 7.4420 54.5460 84.0011 109.7305 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.5283 83.9985 109.7259 118.7416 142.4315 162.5692 212.9869 218.8257 243.8228 251.3091 275.6061 310.4484 332.6270 355.2364 363.5303 369.8625 384.6099 415.2450 434.3420 447.0140 456.8253 465.6496 492.8062 519.1841 549.8882 567.1176 583.2642 592.0642 634.2225 647.2355 676.0137 735.3100 752.7374 764.6573 777.5683 781.4875 829.2957 861.9249 892.5384 902.7264 915.6246 920.0356 943.5672 962.0156 984.1238 993.2411 1000.8405 1003.2907 1020.6299 1030.0178 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