Gaussian 09 GINC-KIMIK2105 CBGUSER 000159055 EM64L-G09RevD.01 1-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 136.1064 0 1 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27898.inp" -scrdir="/scratch/" chk=000159055.chk nprocshared=8 mem=21GB #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 000159055 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 10 11 11 11 8 3 4 9 10 5 8 11 6 7 12 6 13 14 15 16 8 17 18 19 20 21 22 23 24 25 26 27 1.2212 1.5536 1.5543 1.5411 1.5425 1.546 1.5323 1.5097 1.5501 1.5488 1.0927 1.5451 1.0952 1.0962 1.0952 1.0951 1.5158 1.0921 1.0924 1.0922 1.0961 1.0959 1.0958 1.0933 1.0962 1.0944 1.0956 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 2 2 2 5 5 8 2 2 2 6 6 7 3 3 3 6 6 13 4 4 4 5 5 15 4 4 4 8 8 17 1 1 3 2 2 2 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 9 10 9 10 10 5 8 11 8 11 11 6 7 12 7 12 12 6 13 14 13 14 14 5 15 16 15 16 16 8 17 18 17 18 18 3 7 7 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 92.4672 114.9533 114.6521 113.7869 114.3481 106.5379 103.8759 99.9466 117.8983 103.2284 115.0792 114.6709 102.9849 104.2158 115.469 107.2011 113.0617 112.9405 102.8695 112.2998 112.3174 110.7948 110.8237 107.7439 103.2261 112.4547 111.4146 111.6858 110.7472 107.3631 98.4622 112.3925 112.8328 110.467 111.1889 110.9188 126.0968 124.9113 108.9815 114.3726 110.29 110.7087 106.9708 106.5127 107.6789 110.3726 114.0726 110.7379 107.3634 107.7077 106.2959 111.3819 110.8737 111.3957 107.792 108.1406 107.0723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 2 2 2 8 8 8 11 11 11 2 2 5 5 11 11 2 2 2 5 5 5 8 8 8 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 3 3 3 13 13 13 14 14 14 4 4 17 17 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 8 11 5 8 11 5 8 11 6 7 12 6 7 12 6 7 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 13 14 6 13 14 6 13 14 1 7 1 7 1 7 25 26 27 25 26 27 25 26 27 5 15 16 5 15 16 5 15 16 8 17 18 8 17 18 8 17 18 4 15 16 4 15 16 4 15 16 1 3 1 3 1 3 -53.9543 52.4629 177.3771 63.777 170.1942 -64.8916 -172.2369 -65.8196 59.0946 54.426 -57.3816 178.1442 -64.2897 -176.0973 59.4284 172.9647 61.1571 -63.3171 -49.0142 -169.6206 71.3078 55.8773 -64.729 176.1993 -177.1899 62.2038 -56.8679 165.7724 44.8038 -75.0487 60.7218 -60.2468 179.9007 -65.8755 173.1559 53.3034 34.1016 -85.0622 153.3085 -69.8346 171.0015 49.3722 164.4734 45.3096 -76.3197 147.694 -33.4352 -105.3679 73.503 20.5864 -160.5428 60.1213 -179.8454 -60.7105 -63.0657 56.9676 176.1025 177.3965 -62.5702 56.5648 -36.2172 -156.7385 82.6682 73.3678 -47.1535 -167.7468 -161.514 77.9647 -42.6286 37.7687 -78.5679 155.0997 -70.9589 172.7044 46.372 163.8498 47.5131 -78.8192 1.3182 122.3629 -118.0291 121.5246 -117.4307 2.1773 -118.9229 2.1217 121.7297 176.7167 -2.1707 -65.4681 115.6445 58.1336 -120.7538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4782 LenP2D= 17309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.52D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00218 0.00249 0.00412 0.00729 0.01627 0.02125 0.02393 0.02785 0.03588 0.03823 0.04142 0.04614 0.04816 0.04969 0.05136 0.05173 0.05222 0.05407 0.05524 0.05572 0.05592 0.05630 0.05780 0.06182 0.06705 0.06929 0.07040 0.07626 0.08008 0.08623 0.09197 0.09589 0.10915 0.12000 0.14010 0.15910 0.15973 0.15997 0.16000 0.16004 0.16035 0.16070 0.16127 0.16191 0.18764 0.22253 0.23903 0.24862 0.25279 0.26085 0.26570 0.27242 0.28440 0.28623 0.29833 0.30762 0.31680 0.34052 0.34116 0.34123 0.34145 0.34155 0.34179 0.34214 0.34248 0.34297 0.34361 0.34385 0.34467 0.34555 0.34769 0.34859 0.35436 0.90683 RFO step: Lambda=-3.72212073D-07. 1 2 3 0.00182544 0.00000379 0.00000000 0.00000362 0.00000016 0.00000016 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 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 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 2.36958 2.99574 2.98280 2.92087 2.92823 2.98978 2.91681 2.88194 2.94626 2.93624 2.08392 2.96626 2.08779 2.08728 2.08730 2.08588 2.91985 2.08838 2.08792 2.08347 2.09162 2.08989 2.09071 2.08590 2.08995 2.08915 2.08789 2.08812 1.63779 1.98979 1.97531 1.98559 1.99325 1.87811 1.77584 1.75794 2.08601 1.78859 2.00620 2.00608 1.79159 1.79214 2.00475 1.86106 1.99662 1.99429 1.82346 1.90212 1.94338 1.95702 1.96953 1.86865 1.79340 1.94539 1.94581 1.96165 1.94699 1.87198 1.77867 1.97870 1.98830 1.91512 1.93483 1.86780 2.21327 2.20689 1.86283 1.98178 1.91993 1.92813 1.87795 1.87802 1.87411 1.92652 1.98292 1.92458 1.88216 1.87391 1.86960 1.94073 1.92702 1.94534 1.89052 1.89213 1.86558 -0.91972 0.91825 3.13304 1.14267 2.98064 -1.08775 -2.98630 -1.14833 1.06646 0.97211 -0.95750 -3.13303 -1.09374 -3.02335 1.08431 3.02387 1.09426 -1.08127 -0.89344 -2.99900 1.21817 0.95717 -1.14839 3.06878 -3.09946 1.07816 -0.98785 2.96962 0.85304 -1.24591 1.12306 -0.99353 -3.09248 -1.09905 3.06756 0.96860 0.56034 -1.53433 2.69142 -1.25350 2.93502 0.87759 2.84108 0.74642 -1.31102 2.57814 -0.58366 -1.87728 1.24411 0.31140 -2.85039 1.14237 -3.04181 -0.97110 -0.97699 1.12201 -3.09046 -3.04746 -0.94845 1.12227 -0.65261 -2.75710 1.43477 1.22484 -0.87965 -2.97096 -2.83599 1.34270 -0.74861 0.62505 -1.43160 2.70981 -1.25201 2.97453 0.83275 2.80745 0.75079 -1.39098 0.05131 2.14458 -2.03525 2.10876 -2.08117 0.02219 -2.06251 0.03075 2.13411 3.10140 -0.02009 -1.08007 2.08163 0.97927 -2.14222 0.00007 -0.00007 -0.00001 0.00003 0.00000 -0.00013 0.00014 0.00003 0.00001 -0.00006 -0.00001 0.00003 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00006 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00005 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00004 0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00004 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00005 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00006 -0.00001 0.00002 0.00000 0.00003 0.00002 -0.00003 -0.00006 0.00000 0.00002 0.00004 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00003 0.00004 0.00005 0.00001 -0.00002 -0.00004 0.00001 0.00000 -0.00002 0.00003 -0.00003 -0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00030 -0.00012 0.00014 -0.00002 0.00004 0.00005 0.00047 0.00008 0.00005 -0.00017 0.00006 0.00008 0.00019 0.00010 0.00011 0.00011 0.00033 0.00019 0.00012 0.00011 0.00015 0.00008 0.00014 0.00014 0.00008 0.00017 0.00010 0.00008 0.00004 -0.00021 -0.00015 0.00005 -0.00011 0.00031 0.00004 -0.00015 0.00002 -0.00002 0.00013 -0.00005 0.00012 0.00009 -0.00015 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0.00039 0.00086 0.00071 0.00005 0.00052 0.00036 -0.00024 -0.00050 -0.00052 -0.00021 -0.00046 -0.00048 -0.00085 -0.00111 -0.00113 -0.00120 -0.00058 -0.00161 -0.00098 -0.00162 -0.00100 2.36968 2.99549 2.98276 2.92100 2.92830 2.98904 2.91781 2.88211 2.94639 2.93613 2.08393 2.96654 2.08793 2.08734 2.08731 2.08589 2.92013 2.08854 2.08795 2.08345 2.09169 2.08991 2.09075 2.08602 2.08997 2.08925 2.08792 2.08814 1.63775 1.98992 1.97519 1.98556 1.99282 1.87850 1.77651 1.75748 2.08596 1.78856 2.00677 2.00540 1.79209 1.79180 2.00447 1.86129 1.99697 1.99387 1.82347 1.90230 1.94397 1.95665 1.96931 1.86849 1.79326 1.94534 1.94624 1.96142 1.94669 1.87226 1.77854 1.97851 1.98864 1.91486 1.93502 1.86782 2.21313 2.20719 1.86267 1.98160 1.91984 1.92820 1.87807 1.87815 1.87408 1.92670 1.98257 1.92456 1.88233 1.87391 1.86962 1.94094 1.92676 1.94500 1.89058 1.89219 1.86586 -0.91916 0.91882 3.13229 1.14323 2.98120 -1.08851 -2.98520 -1.14722 1.06625 0.97125 -0.95867 -3.13325 -1.09472 -3.02464 1.08396 3.02273 1.09281 -1.08178 -0.89596 -3.00148 1.21575 0.95468 -1.15085 3.06639 -3.10223 1.07543 -0.99052 2.96678 0.85008 -1.24865 1.12058 -0.99613 -3.09486 -1.10149 3.06499 0.96626 0.56021 -1.53411 2.69136 -1.25331 2.93555 0.87783 2.84180 0.74747 -1.31024 2.57880 -0.58362 -1.87606 1.24472 0.31292 -2.84950 1.14837 -3.03577 -0.96508 -0.97245 1.12660 -3.08590 -3.04279 -0.94375 1.12694 -0.65203 -2.75613 1.43513 1.22532 -0.87879 -2.97070 -2.83562 1.34346 -0.74846 0.62594 -1.43024 2.71101 -1.25162 2.97539 0.83346 2.80749 0.75131 -1.39062 0.05107 2.14408 -2.03577 2.10855 -2.08163 0.02171 -2.06336 0.02964 2.13298 3.10020 -0.02067 -1.08168 2.08064 0.97765 -2.14321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000027 0.009896 0.001825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.467133e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 10 11 11 11 8 3 4 9 10 5 8 11 6 7 12 6 13 14 15 16 8 17 18 19 20 21 22 23 24 25 26 27 1.2539 1.5853 1.5784 1.5457 1.5496 1.5821 1.5435 1.5251 1.5591 1.5538 1.1028 1.5697 1.1048 1.1045 1.1046 1.1038 1.5451 1.1051 1.1049 1.1025 1.1068 1.1059 1.1064 1.1038 1.106 1.1055 1.1049 1.105 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 3 3 3 4 4 9 2 2 2 5 5 8 2 2 2 6 6 7 3 3 3 6 6 13 4 4 4 5 5 15 4 4 4 8 8 17 1 1 3 2 2 2 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 9 10 9 10 10 5 8 11 8 11 11 6 7 12 7 12 12 6 13 14 13 14 14 5 15 16 15 16 16 8 17 18 17 18 18 3 7 7 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 93.8384 114.0063 113.1768 113.7658 114.205 107.6077 101.7484 100.7225 119.5197 102.4785 114.9467 114.9397 102.6506 102.6823 114.8635 106.6306 114.3979 114.2644 104.4765 108.9834 111.3472 112.1288 112.846 107.0659 102.7544 111.4624 111.4866 112.3945 111.5544 107.2568 101.9102 113.3709 113.921 109.7282 110.8576 107.0171 126.8111 126.4454 106.7324 113.5476 110.004 110.474 107.5986 107.6024 107.3789 110.3813 113.6128 110.2704 107.8397 107.367 107.1203 111.1954 110.4103 111.4597 108.3189 108.4113 106.8898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 2 2 2 8 8 8 11 11 11 2 2 5 5 11 11 2 2 2 5 5 5 8 8 8 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 3 3 3 13 13 13 14 14 14 4 4 17 17 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 5 8 11 5 8 11 5 8 11 6 7 12 6 7 12 6 7 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 13 14 6 13 14 6 13 14 1 7 1 7 1 7 25 26 27 25 26 27 25 26 27 5 15 16 5 15 16 5 15 16 8 17 18 8 17 18 8 17 18 4 15 16 4 15 16 4 15 16 1 3 1 3 1 -52.6959 52.6117 179.5101 65.4704 170.7779 -62.3236 -171.1023 -65.7947 61.1037 55.6978 -54.8608 -179.5093 -62.6665 -173.2251 62.1264 173.2551 62.6964 -61.9521 -51.1906 -171.8303 69.7958 54.8418 -65.7979 175.8282 -177.586 61.7743 -56.5996 170.1468 48.8755 -71.3856 64.3464 -56.9249 -177.186 -62.9706 175.758 55.497 32.105 -87.9104 154.2071 -71.8202 168.1644 50.2819 162.782 42.7666 -75.1159 147.7165 -33.441 -107.5602 71.2823 17.8421 -163.3154 65.4529 -174.2831 -55.6397 -55.9775 64.2866 -177.0701 -174.6063 -54.3423 64.3011 -37.392 -157.9704 82.2063 70.1782 -50.4003 -170.2235 -162.4903 76.9312 -42.892 35.8129 -82.0245 155.2608 -71.7347 170.4279 47.7131 160.8548 43.0174 -79.6974 2.94 122.8752 -116.6111 120.8228 -119.242 1.2716 -118.1732 1.7619 122.2756 177.6969 -1.151 -61.8836 119.2684 56.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.495563 0.000000 2.458487 1.553632 0.000000 3.518386 1.554262 2.244416 0.000000 3.288572 2.440492 1.546016 2.426195 0.000000 3.907991 2.429285 2.416967 1.550150 1.545135 0.000000 2.430596 2.448817 2.481314 1.548767 2.958882 2.494318 0.000000 1.221152 2.363110 1.532344 2.321086 2.412980 2.822446 1.515850 0.000000 4.914291 1.541148 2.609442 2.592899 2.996696 2.965404 3.873188 3.805278 0.000000 3.797919 1.542461 2.606163 2.602251 3.870527 3.861838 2.966623 2.927426 2.471363 0.000000 2.937129 2.624453 1.509663 3.707444 2.578342 3.809044 3.833651 2.560926 3.258768 3.202131 0.000000 4.471582 2.251784 3.288780 1.092743 3.402759 2.219041 2.216322 3.315028 2.923505 2.962947 4.699607 0.000000 4.231503 2.913272 2.207882 3.190475 1.095240 2.188286 3.982994 3.403590 2.911334 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3.726247 1.105533 5.163516 2.547108 3.399543 5.035822 4.471491 5.286580 5.420726 3.152326 4.139346 2.641396 4.666242 4.203325 3.377369 0.000000 2.804651 3.614134 2.172965 4.462167 2.912988 4.350000 4.270655 2.810912 4.301114 4.217982 1.104866 5.527092 3.083131 2.902992 4.958728 5.034244 4.907788 4.850486 4.409166 5.363748 4.151180 5.299239 4.240610 4.078554 1.791858 0.000000 3.130327 2.950519 2.186283 4.218045 3.578326 4.653322 4.153904 2.902642 3.632430 2.959931 1.104987 5.117278 3.784579 4.013580 5.467010 5.259693 4.472173 5.041492 4.159201 4.548621 3.257916 4.029607 3.050677 2.517570 1.793000 1.775140 0.000000 1.4193942 1.1487113 1.0655077 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4777 LenP2D= 17234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.68D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.944914614076 -465.055672723195 -0.110758109119 -465.190735646157 -0.135062922962 -464.698349196875 0.492386449282 -465.189997172089 -0.491647975215 -465.246078014392 -0.056080842303 -465.246218545363 -0.000140530970 -465.246269502569 -0.000050957206 -465.246270631984 -0.000001129415 -465.245810205440 0.000460426545 -465.245811242766 -0.000001037326 -465.245811238870 0.000000003895 -465.245811260091 -0.000000021220 -465.245811265005 -0.000000004914 -465.245811265704 -0.000000000699 -465.245811265709 -0.000000000005 -465.245811265710 -0.000000000001 -465.245811266 17 4.634278216136e+02 -2.455989810143e+03 8.403264001312e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089897. IVT= 81084 IEndB= 81084 NGot= 2818572288 MDV= 2766944424 LenX= 2766944424 LenY= 2766923819 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25355663e+00 -3.96063628e-01 -4.23368986e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 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 -0.048167993 0.019126467 -0.002334391 0.010585064 -0.001141665 0.002961688 -0.002172115 0.016260453 -0.002516005 0.007096614 -0.018596065 0.008479050 -0.000855837 -0.006747822 -0.003342800 0.005105042 -0.006342757 0.001255047 0.018162246 0.001008251 -0.008460229 0.018042999 -0.005817744 -0.000558511 -0.002511123 -0.000789487 -0.001444529 -0.002949297 -0.000528685 -0.001629336 -0.003702592 0.003135294 -0.001279427 0.005775610 -0.002551737 0.004207029 0.001823043 0.005854056 -0.003824024 -0.004956136 0.002602312 -0.003822567 -0.002190032 -0.005930098 0.001538911 0.005376058 -0.002723848 -0.000465427 -0.003365486 -0.001117891 0.007252676 -0.005036294 -0.005338482 0.002599237 -0.000490349 -0.004671278 -0.006324579 0.004317981 -0.001540218 0.005011794 0.000792972 0.006580960 0.000253196 0.004829807 -0.002137424 0.003945388 -0.007230792 -0.000748973 0.002681857 0.002289582 0.005397233 -0.001713594 0.006068782 0.001658483 -0.003747047 -0.005113866 0.000593354 -0.003205841 -0.001523887 0.004507312 0.004482434 0.048167993 0.008071365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -465.253948495787 -465.253995900466 -0.000047404679 -465.253994285574 0.000001614892 -465.253637535605 0.000356749969 -465.253638149491 -0.000000613886 -465.253637863935 0.000000285556 -465.253638440036 -0.000000576101 -465.253638460256 -0.000000020221 -465.253638460524 -0.000000000268 -465.253638460591 -0.000000000067 -465.253638460583 0.000000000008 -465.253638461 11 4.627847904294e+02 -2.438807423239e+03 8.321475555404e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089897. IVT= 81084 IEndB= 81084 NGot= 2818572288 MDV= 2766944424 LenX= 2766944424 LenY= 2766923819 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O 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 -18.751379 -9.979598 -9.919112 -9.914350 -9.908402 -9.902307 -9.900633 -9.898185 -9.886950 -9.886419 -9.881476 -0.946328 -0.805098 -0.694223 -0.688874 -0.665873 -0.613693 -0.599523 -0.575161 -0.523676 -0.481810 -0.445115 -0.432541 -0.430039 -0.410999 -0.390525 -0.370656 -0.358765 -0.356497 -0.347504 -0.346483 -0.337184 -0.333400 -0.325710 -0.310628 -0.302840 -0.298185 -0.291042 -0.281375 -0.270607 -0.257180 -0.189240 -0.057625 0.064172 0.079942 0.089202 0.093697 0.103592 0.111456 0.122387 0.124202 0.129473 0.135842 0.141290 0.148380 0.152183 0.160829 0.163912 0.173290 0.179349 0.189839 0.195050 0.200872 0.205397 0.214764 0.225162 0.242405 0.247027 0.250868 0.257131 0.273514 0.278139 0.297925 0.300023 0.312048 0.315641 0.345661 0.352610 0.366038 0.371124 0.393609 0.404558 0.406519 0.413840 0.430962 0.441375 0.444508 0.465448 0.475755 0.489251 0.496512 0.518015 0.542256 0.549858 0.555166 0.582819 0.603660 0.611376 0.648748 0.709800 0.741669 0.791220 0.837019 0.866293 0.872909 0.894870 0.917111 0.942430 0.961576 0.988253 1.015041 1.050917 1.064175 1.075662 1.097793 1.128773 1.132734 1.149802 1.166351 1.168835 1.189296 1.209753 1.226229 1.237465 1.252873 1.281652 1.319814 1.341663 1.420900 1.479851 1.721943 22.421548 22.555742 22.605887 22.612871 22.629278 22.655963 22.672417 22.681122 22.684840 22.711780 41.560422 29.116710 15.955341 15.959959 15.957129 15.958339 15.957651 15.955226 15.957864 15.956027 15.956122 15.956038 2.649649 1.316392 1.364314 1.391869 1.439324 1.393634 1.434009 1.351165 1.451403 1.292871 1.350013 1.031923 1.012710 1.296434 1.247075 1.086395 1.180306 1.344446 1.173988 1.304980 1.119092 1.265179 1.184059 1.589056 1.231147 1.343915 1.415880 1.343862 1.495131 1.386150 2.219620 2.029161 1.025019 1.097812 1.112079 1.156860 1.159378 1.321698 1.151441 1.106608 1.231463 1.296284 1.080743 1.068504 1.167495 1.031123 1.131577 1.076970 1.182596 1.269530 1.344175 1.210766 1.394530 1.215623 1.273368 1.170428 1.495933 1.502632 1.396531 1.340812 1.502638 1.759021 1.704836 1.553362 1.550440 1.757019 1.844803 2.196931 1.874238 2.779438 1.953130 1.932400 2.019804 2.353173 2.241545 1.871607 2.312446 2.161670 2.071379 1.927661 2.012956 2.798946 2.279077 1.694167 1.932688 1.761465 1.886896 1.930980 1.970464 2.193445 2.539981 2.547461 2.525944 2.833247 2.883836 3.060565 2.951056 3.147865 3.017841 3.033012 2.990004 2.808752 2.728223 2.811523 2.695963 2.647826 2.927285 2.704370 2.728324 2.630616 2.865525 2.793335 2.830336 2.978286 2.792785 2.747392 2.964633 2.942180 2.953967 5.123450 57.417588 57.405862 57.400475 57.413654 57.403126 57.399179 57.392722 57.390345 57.374894 57.392456 105.842437 4.627847904294D+02 PT994.700S Fri Sep 1 20:20:18 2017 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 O 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 -0.155132 0.348906 0.260919 -0.223926 -0.568801 -0.502117 -0.566790 0.028839 -0.793229 -0.783763 -0.822099 0.259225 0.255845 0.242056 0.219787 0.242134 0.273056 0.242496 0.238854 0.220992 0.218805 0.220694 0.238778 0.223051 0.214748 0.236803 0.229869 0.00000 -9.90231 -9.90063 -9.89819 -9.88695 -9.88642 -9.88148 -0.94633 -0.80510 -0.69422 -0.68887 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22.65596 22.67242 22.68112 22.68484 22.71178 41.56042 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75138 -9.97960 -9.91911 -9.91435 -9.90840 -9.90231 -9.90063 -9.89819 -9.88695 -9.88642 -9.88148 -0.94633 -0.80510 -0.69422 -0.68887 -0.66587 -0.61369 -0.59952 -0.57516 -0.52368 -0.48181 -0.44512 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13253 0.85913 0.97851 0.85213 1.08182 1.16842 1.11923 0.22828 0.38095 0.38264 1.17443 0.81398 0.72032 0.50795 0.85081 0.84607 0.85014 -0.05517 -0.01044 -0.03130 1.17438 0.81385 0.72003 0.54596 0.85674 0.86992 0.84834 -0.04204 -0.00613 -0.02040 1.17438 0.81406 0.72233 0.59939 0.86379 0.86121 0.87257 0.11590 0.07074 0.10732 1.17433 0.81416 0.72016 0.65176 0.91678 0.84655 0.87800 0.26427 0.11310 0.15865 1.17431 0.81420 0.72233 0.63167 0.91557 0.88558 0.84760 0.23531 0.16305 0.09278 1.17427 0.81412 0.72431 0.64275 0.87152 0.89591 0.91104 0.10367 0.19918 0.22448 1.17473 0.81368 0.79221 0.37520 0.86488 0.80508 0.75087 0.06080 0.13874 0.16606 1.17424 0.81424 0.72198 0.72650 0.87461 0.92088 0.91600 0.16189 0.23832 0.22927 1.17424 0.81425 0.72145 0.72432 0.92341 0.90510 0.88256 0.24665 0.20376 0.17180 1.17420 0.81429 0.72129 0.73095 0.92950 0.87801 0.91879 0.23029 0.16778 0.24325 0.51836 0.23367 0.51441 0.24291 0.51481 0.24606 0.51561 0.26986 0.51692 0.24798 0.50851 0.22859 0.50850 0.25340 0.51479 0.25138 0.50976 0.27394 0.51056 0.27205 0.51020 0.27443 0.51379 0.25020 0.51009 0.27302 0.51055 0.27979 0.50712 0.25404 0.51015 0.26431 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 O 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 -0.183641 0.333211 0.239353 -0.201697 -0.537754 -0.482421 -0.561260 0.057758 -0.777921 -0.767527 -0.808336 0.247968 0.242682 0.239131 0.214526 0.235102 0.262903 0.238106 0.233826 0.216302 0.217386 0.215377 0.236009 0.216887 0.209654 0.238837 0.225538 0.00000 1.30722321e+00 -4.23767429e-01 -6.01603053e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3226 -1.0771 -0.1529 3.4962 -77.9765 -66.3671 -65.5589 3.0289 1.0764 -0.4693 -8.0090 3.6004 4.4086 3.0289 1.0764 -0.4693 17.4174 -7.1367 2.9370 -6.5553 -10.9033 -3.2284 -5.9735 -3.1712 0.8202 0.0878 -903.9098 -643.2106 -549.0586 10.7433 15.6154 8.7469 3.4883 -6.3232 -5.0160 -239.6854 -216.7070 -204.6251 -2.4306 -1.7971 -2.1931 0 -465.2536385 4.618E-9 7.747E-5 -5.9544764,2.6767879,3.2776885,2.2519031,0.8002431,-0.3489226 C01 [X(C10H16O1)] 1.3072232 -0.4237674 -0.0601603 @ -0.000072430 0.000001044 -0.000046312 -0.000074069 0.000075656 0.000071354 0.000299761 -0.000146610 -0.000264226 -0.000092053 -0.000016923 -0.000112060 -0.000111247 0.000184811 0.000158806 0.000096720 -0.000074855 -0.000007942 0.000176316 -0.000056514 -0.000129923 -0.000068094 -0.000039943 0.000175898 0.000027819 0.000013739 -0.000078070 -0.000031501 -0.000059456 0.000066552 -0.000060907 0.000104060 0.000058280 -0.000011190 0.000028323 0.000016752 0.000054338 0.000033303 -0.000035356 0.000033414 -0.000017009 -0.000056530 -0.000003362 0.000032737 -0.000041199 0.000005011 0.000048790 -0.000070586 -0.000028231 -0.000024603 0.000034600 -0.000019604 -0.000044463 0.000002763 -0.000008613 0.000026599 0.000039674 -0.000001615 0.000026882 0.000043175 -0.000008814 0.000024308 0.000042738 -0.000012844 -0.000023645 0.000027140 -0.000066644 -0.000056139 -0.000005480 -0.000019565 -0.000020010 0.000026242 0.000003819 0.000033316 0.000010387 -0.000003163 -0.000014705 0.000014930 -0.000003252 -0.000038693 0.000058392 136.1064 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000159055 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-896.inp" -scrdir="/scratch/" chk=000159055-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 000159055 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000284 0.000067 0.010986 0.003409 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.521236e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.6214124171 142 328 142 42 42 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 27 27 27 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 0 136.1064 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.575588 0.000000 2.504816 1.585275 0.000000 3.634446 1.578428 2.310745 0.000000 3.358868 2.457150 1.582124 2.444432 0.000000 4.038563 2.449511 2.491715 1.559091 1.569680 0.000000 2.502326 2.445934 2.478515 1.553791 2.922086 2.496332 0.000000 1.253925 2.409566 1.543508 2.406781 2.437386 2.911847 1.545117 0.000000 4.984058 1.545656 2.626002 2.616656 3.001586 2.967277 3.875791 3.844118 0.000000 3.848991 1.549553 2.616828 2.626436 3.889104 3.887280 2.976118 2.952874 2.497834 0.000000 2.984692 2.687257 1.525060 3.792950 2.619975 3.884511 3.866035 2.587156 3.287631 3.262754 0.000000 4.587327 2.274037 3.358991 1.102762 3.443831 2.251053 2.244691 3.402603 2.963258 2.972756 4.788166 0.000000 4.271638 2.917046 2.204751 3.222370 1.104813 2.234059 3.956330 3.408860 2.902144 4.371812 2.750156 4.103983 0.000000 3.167988 3.415358 2.235036 3.209104 1.104540 2.242811 3.245629 2.592273 4.097522 4.726318 3.023737 4.223334 1.776759 0.000000 4.238563 3.419783 3.283447 2.216077 2.237189 1.104552 2.668389 3.281834 4.061529 4.742651 4.679748 2.729247 2.983880 2.419543 0.000000 5.085910 2.886118 3.229510 2.215814 2.226058 1.103799 3.476228 3.928337 2.822356 4.348697 4.471677 2.530460 2.391480 2.997577 1.778138 0.000000 2.863998 2.904569 3.217482 2.235591 3.949741 3.492166 1.105121 2.182079 4.364422 2.853249 4.444985 2.555038 4.940634 4.308095 3.676614 4.374485 0.000000 2.850026 3.425073 3.252669 2.242147 3.265450 2.685908 1.104879 2.196316 4.746448 4.077243 4.634460 2.773888 4.348341 3.296743 2.383076 3.694026 1.776719 0.000000 5.319250 2.228507 2.864713 2.881483 2.644651 2.625651 4.226078 4.177547 1.102525 3.494598 3.543495 3.282188 2.257180 3.717943 3.691211 2.198896 4.920017 4.914931 0.000000 5.762738 2.187378 3.572340 2.914152 3.906111 3.482483 4.290090 4.580537 1.106839 2.745303 4.330874 2.835998 3.865355 5.004511 4.500060 3.162509 4.610385 5.145856 1.782855 0.000000 5.298143 2.192700 2.962664 3.569779 3.588929 3.916235 4.631948 4.304396 1.105924 2.708500 3.087842 3.986298 3.313262 4.622876 5.018763 3.813688 5.045937 5.573135 1.782158 1.783087 0.000000 4.792859 2.195277 3.567198 2.919284 4.633939 4.302942 3.476132 3.846014 2.762049 1.106355 4.316960 2.841327 5.082924 5.537390 5.127423 4.596004 3.179114 4.515637 3.796999 2.545546 3.079758 0.000000 3.245180 2.233773 2.837131 2.910292 4.210109 4.249933 2.655263 2.594420 3.494730 1.103812 3.478919 3.318817 4.884550 4.850657 4.927145 4.919640 2.249919 3.718906 4.402210 3.789806 3.727612 1.786243 0.000000 4.286895 2.193559 2.961635 3.576068 4.347153 4.637649 3.932807 3.560133 2.697498 1.105955 3.071578 3.988779 4.631868 5.183394 5.574237 5.021935 3.851220 5.034060 3.725858 3.044733 2.435412 1.782586 1.777715 0.000000 4.058157 3.017564 2.183382 4.244878 2.860845 4.137796 4.652013 3.539416 3.064999 3.726246 1.105532 5.163515 2.547107 3.399542 5.035822 4.471490 5.286580 5.420726 3.152325 4.139346 2.641395 4.666242 4.203324 3.377369 0.000000 2.804651 3.614134 2.172965 4.462168 2.912988 4.350000 4.270655 2.810911 4.301114 4.217982 1.104866 5.527092 3.083131 2.902991 4.958728 5.034244 4.907787 4.850485 4.409166 5.363748 4.151180 5.299239 4.240609 4.078553 1.791858 0.000000 3.130327 2.950519 2.186283 4.218045 3.578326 4.653322 4.153905 2.902642 3.632431 2.959931 1.104986 5.117279 3.784579 4.013580 5.467010 5.259694 4.472174 5.041492 4.159201 4.548622 3.257916 4.029607 3.050677 2.517570 1.793000 1.775140 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:9,10,11,6,5,7,4,8,2,3,1/E:(1,2)/CRV:8.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4193941 1.1487112 1.0655076 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= 4851 NPrTT= 24150 LenC2= 4777 LenP2D= 17234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.68D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.964432825327 -465.068872123345 -0.104439298017 -465.176519914920 -0.107647791576 -464.441451443089 0.735068471831 -465.167126129503 -0.725674686414 -465.253940352383 -0.086814222880 -465.253927951510 0.000012400873 -465.254015419432 -0.000087467922 -465.254018362042 -0.000002942610 -465.253699402561 0.000318959480 -465.253700172763 -0.000000770202 -465.253700048278 0.000000124486 -465.253700198829 -0.000000150552 -465.253700202104 -0.000000003275 -465.253700202425 -0.000000000321 -465.253700202440 -0.000000000015 -465.253700202434 0.000000000006 -465.253700202 17 4.627844757572e+02 -2.438807051516e+03 8.321474631397e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016683. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 1.17D+02 3.24D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 3.92D+01 1.48D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 4.64D-02 1.63D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 1.91D-05 3.93D-04. 36 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 8.88D-10 2.26D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 4.93D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.182 -1.434 101.130 0.431 1.183 97.458 187.128 -9.250 161.988 2.366 2.688 158.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1166.600S Fri Sep 1 20:25:23 2017 -18.75138 -9.97960 -9.91912 -9.91435 -9.90841 -9.90231 -9.90064 -9.89819 -9.88695 -9.88642 -9.88148 -0.94633 -0.80510 -0.69422 -0.68888 -0.66587 -0.61369 -0.59952 -0.57516 -0.52368 -0.48181 -0.44511 -0.43255 -0.43004 -0.41100 -0.39053 -0.37066 -0.35877 -0.35650 -0.34750 -0.34648 -0.33718 -0.33340 -0.32571 -0.31063 -0.30284 -0.29818 -0.29104 -0.28137 -0.27061 -0.25718 -0.18924 -0.05763 0.06417 0.07994 0.08920 0.09369 0.10359 0.11145 0.12238 0.12420 0.12947 0.13584 0.14129 0.14837 0.15218 0.16082 0.16391 0.17329 0.17935 0.18984 0.19505 0.20087 0.20539 0.21476 0.22516 0.24240 0.24702 0.25087 0.25713 0.27351 0.27814 0.29792 0.30002 0.31204 0.31564 0.34566 0.35261 0.36604 0.37112 0.39361 0.40456 0.40651 0.41384 0.43096 0.44137 0.44451 0.46545 0.47575 0.48924 0.49651 0.51801 0.54225 0.54984 0.55516 0.58281 0.60363 0.61137 0.64873 0.70978 0.74166 0.79117 0.83701 0.86629 0.87290 0.89486 0.91710 0.94242 0.96158 0.98825 1.01503 1.05092 1.06417 1.07566 1.09779 1.12878 1.13273 1.14980 1.16635 1.16883 1.18929 1.20974 1.22623 1.23747 1.25286 1.28165 1.31981 1.34165 1.42090 1.47985 1.72195 22.42154 22.55574 22.60588 22.61287 22.62927 22.65596 22.67241 22.68112 22.68483 22.71178 41.56042 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 O 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 -0.183650 0.332883 0.239430 -0.201584 -0.537846 -0.482449 -0.561398 0.057830 -0.777848 -0.767498 -0.808349 0.247973 0.242717 0.239165 0.214530 0.235140 0.262940 0.238135 0.233844 0.216307 0.217390 0.215382 0.236018 0.216893 0.209661 0.238843 0.225543 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.183650 0.332883 0.239430 0.046389 -0.055964 -0.032779 -0.060324 0.057830 -0.110307 -0.099205 -0.134302 0.00000 -1.31426125e+00 3.97669910e-01 -8.12395571e-02 1.06182484e+02 -1.43408337e+00 1.01130353e+02 4.31462918e-01 1.18289477e+00 9.74580204e+01 -14.8331 -0.0006 -0.0005 -0.0002 17.5583 21.3114 101.6496 137.1393 146.0266 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 101.5554 137.0829 145.9838 198.0459 206.8622 230.0521 253.6976 287.3512 287.7631 368.2846 382.5630 402.9235 464.0624 505.4976 541.8583 556.7020 594.9222 633.1974 694.3930 743.1818 825.9610 840.5495 857.3854 905.5935 922.6656 938.6322 944.2679 955.7223 990.0840 1012.1757 1025.6864 1038.1658 1076.9941 1089.4091 1121.3079 1149.4943 1167.1259 1191.2498 1197.9851 1220.0720 1236.6920 1239.5620 1265.5233 1291.3183 1299.0951 1316.5715 1380.8539 1388.5040 1401.2619 1432.0242 1459.2290 1462.5932 1467.7659 1475.1897 1478.1830 1489.6713 1492.2378 1506.8423 1661.2970 2976.1168 2979.2692 2982.0887 3002.9793 3009.6084 3017.1491 3054.1584 3057.8998 3058.9973 3064.2712 3065.5696 3074.2539 3077.0933 3079.0057 3080.3090 3092.2435 3.8530 1.1045 1.0975 1.8373 1.3065 2.5441 2.4552 3.0574 1.9190 2.4577 2.3810 2.1701 3.3175 2.9129 4.0881 3.6303 2.9279 3.8983 3.0762 2.1646 1.4317 2.7376 2.2679 2.4857 1.6839 2.0585 1.3874 1.9957 1.4320 1.4795 2.0738 2.2990 1.3450 1.4658 1.9601 2.3734 1.7432 1.8782 1.7652 1.7800 1.4928 2.2652 2.1497 1.7095 1.5704 2.6534 1.2036 1.2426 1.1937 1.0828 1.0550 1.0486 1.0556 1.0537 1.0601 1.0615 1.0708 1.0742 11.7276 1.0368 1.0369 1.0365 1.0591 1.0612 1.0626 1.1017 1.0966 1.0952 1.1001 1.0991 1.0998 1.0982 1.1028 1.0987 1.0963 0.0234 0.0122 0.0138 0.0425 0.0329 0.0793 0.0931 0.1487 0.0936 0.1964 0.2053 0.2076 0.4209 0.4385 0.7072 0.6629 0.6106 0.9209 0.8739 0.7044 0.5755 1.1396 0.9823 1.2010 0.8446 1.0685 0.7289 1.0740 0.8270 0.8930 1.2854 1.4599 0.9192 1.0250 1.4520 1.8477 1.3991 1.5703 1.4926 1.5611 1.3452 2.0506 2.0284 1.6795 1.5615 2.7098 1.3521 1.4114 1.3810 1.3082 1.3236 1.3217 1.3399 1.3510 1.3648 1.3879 1.4049 1.4371 19.0701 5.4104 5.4225 5.4307 5.6270 5.6633 5.6991 6.0549 6.0415 6.0383 6.0863 6.0858 6.1240 6.1263 6.1599 6.1422 6.1761 3.7801 0.2271 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