Gaussian 09 GINC-KIMIK2065 CBGUSER 000235971 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.18009999999987 0 1 AuxInfo=1/0/N:14,20,12,18,10,16,8,9,17,4,13,19,6,5,11,7,15,1,2,3/CRV:4.3,6.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:40OO1OCCC3C3CCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7s8;s6;s7;s10;s11s12;s4;s1s2s5;s11;s13;s16;s3s17s18;s3;s4;s5;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s16;s17;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12956.inp" -scrdir="/scratch/" chk=000235971.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000235971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 14 16 16 17 17 18 18 20 20 20 15 37 15 19 20 5 6 14 21 8 15 22 7 10 9 11 9 23 24 25 26 12 27 28 13 16 13 29 30 17 31 32 33 18 34 19 35 19 36 38 39 40 1.3811 0.9936 1.2084 1.3776 1.4474 1.5521 1.5113 1.5341 1.125 1.5357 1.5134 1.123 1.35 1.5068 1.5048 1.4766 1.5322 1.1091 1.1082 1.1124 1.1099 1.5347 1.1127 1.1069 1.4133 1.4077 1.5044 1.112 1.1071 1.4013 1.0946 1.0968 1.0968 1.3898 1.0906 1.3985 1.0835 1.4089 1.0866 1.0936 1.0937 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 15 19 5 5 5 6 6 14 4 4 4 8 8 15 4 4 7 6 6 9 5 5 5 9 9 23 7 7 7 8 8 25 6 6 6 12 12 27 7 7 13 10 10 10 13 13 29 11 11 12 4 4 4 31 31 32 1 1 2 11 11 18 13 13 19 16 16 19 3 3 17 3 3 3 38 38 39 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 37 20 6 14 21 14 21 21 8 15 22 15 22 22 7 10 10 9 11 11 9 23 24 23 24 24 8 25 26 25 26 26 12 27 28 27 28 28 13 16 16 13 29 30 29 30 30 12 17 17 31 32 33 32 33 33 2 5 5 18 34 34 19 35 35 19 36 36 17 18 18 38 39 40 39 40 40 112.3353 117.9685 112.1436 109.9127 107.6586 110.4176 108.0033 108.5841 111.0658 109.8916 109.02 111.926 108.6359 106.1359 124.1717 115.2929 120.5151 122.4147 120.3287 117.2507 111.7953 109.8843 108.8077 109.7728 109.8686 106.5696 113.3998 108.6931 109.9629 109.3789 109.0256 106.1226 111.5263 108.348 111.4781 109.9426 109.5515 105.8254 119.0082 122.2082 118.7811 111.3608 109.9043 109.7392 108.4406 111.3007 105.9395 119.4246 120.9027 119.6655 111.8078 111.4796 111.0882 108.0105 107.365 106.8539 118.7544 111.0148 130.1541 121.3262 120.0765 118.596 118.5824 120.0522 121.3645 118.5997 121.7743 119.6257 125.5284 112.6819 121.7896 110.3263 110.3285 101.7918 111.9568 111.0112 110.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 D112 D113 D114 37 37 20 20 19 19 19 6 6 6 14 14 14 21 21 21 5 5 14 14 21 21 5 5 5 6 6 6 21 21 21 4 4 4 15 15 15 22 22 22 4 4 8 8 22 22 4 4 10 10 4 4 4 7 7 7 6 6 6 11 11 11 6 6 9 9 5 5 5 23 23 23 24 24 24 6 6 6 27 27 27 28 28 28 7 7 16 16 7 7 13 13 10 10 29 29 30 30 11 11 12 12 11 11 34 34 13 13 35 35 16 16 36 36 1 1 3 3 3 3 3 4 4 4 4 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 15 15 19 19 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 5 17 18 38 39 40 8 15 22 8 15 22 8 15 22 7 10 7 10 7 10 31 32 33 31 32 33 31 32 33 9 23 24 9 23 24 9 23 24 1 2 1 2 1 2 9 11 9 11 12 27 28 12 27 28 8 25 26 8 25 26 13 16 13 16 7 25 26 7 25 26 7 25 26 13 29 30 13 29 30 13 29 30 12 17 12 17 18 34 18 34 11 17 11 17 11 17 19 35 19 35 19 36 19 36 3 18 3 18 3 17 3 17 1.5599 178.694 -0.5434 179.3277 62.3303 -61.8957 -179.7693 42.8999 -81.4962 162.5691 -80.3303 155.2737 39.339 161.5678 37.1717 -78.763 -14.9245 163.4424 108.021 -73.6121 -133.3888 44.9781 -58.3027 62.7169 -178.2259 177.4604 -61.52 57.5372 59.2252 -179.7552 -60.6981 -58.1175 179.7375 63.4071 65.1182 -57.0268 -173.3572 -178.0156 59.8394 -56.491 164.5808 -18.7068 40.6842 -142.6034 -77.6786 99.0338 0.3513 179.4378 -177.9347 1.1517 147.6235 -91.2381 24.8177 -33.9449 87.1935 -156.7507 -14.5881 107.289 -136.9385 166.2989 -71.8241 43.9485 17.3512 -162.0664 -163.5163 17.0661 43.2076 -78.286 166.0767 165.4165 43.9228 -71.7144 -77.7026 160.8037 45.1665 47.5472 -72.6412 171.2405 -72.6577 167.1539 51.0356 171.4483 51.2599 -64.8584 -0.0815 178.9421 179.3563 -1.6201 -179.3321 1.0826 1.249 -178.3363 -32.1903 148.7739 88.8581 -90.1777 -154.992 25.9721 0.9168 -179.436 179.9381 -0.4147 -0.1873 179.9902 179.404 -0.4185 -179.9566 0.1833 0.401 -179.4591 179.5759 -0.5476 -0.5978 179.2788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11429 LenP2D= 36944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.68D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00285 0.00400 0.00557 0.00656 0.00744 0.01065 0.01140 0.01225 0.01449 0.01545 0.01736 0.01955 0.01988 0.02022 0.02048 0.02089 0.02092 0.02101 0.02139 0.02745 0.03125 0.03598 0.03874 0.04165 0.04284 0.04607 0.04817 0.04912 0.05403 0.05461 0.05511 0.05536 0.05547 0.05745 0.06038 0.06276 0.08002 0.08144 0.08849 0.09183 0.09305 0.09538 0.09980 0.10588 0.11003 0.11601 0.12679 0.15263 0.15409 0.15930 0.15998 0.16000 0.16001 0.16007 0.16033 0.16074 0.16081 0.16689 0.16914 0.19036 0.20431 0.22265 0.22500 0.23447 0.23513 0.24011 0.24780 0.24840 0.25338 0.25649 0.26569 0.27616 0.28002 0.28505 0.29276 0.30344 0.30563 0.30774 0.30987 0.31227 0.31509 0.31522 0.32322 0.32337 0.32425 0.32581 0.32667 0.32731 0.32878 0.32918 0.33213 0.33951 0.34043 0.34110 0.34352 0.34393 0.34401 0.34692 0.34901 0.35414 0.35885 0.39290 0.39853 0.41581 0.43495 0.44850 0.46296 0.47693 0.48460 0.49035 0.50343 0.52366 0.92471 RFO step: Lambda=-7.33430815D-09. 1 2 0.00078596 0.00000025 0.00000013 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D110 D111 D112 D113 D114 2.65947 1.88185 2.36318 2.65723 2.76530 2.93069 2.88384 2.93804 2.09732 2.93276 2.88544 2.09935 2.59635 2.88090 2.88205 2.80956 2.91341 2.08461 2.09075 2.09943 2.09354 2.91319 2.10153 2.09136 2.69817 2.69107 2.87511 2.10061 2.08991 2.66743 2.09098 2.08849 2.08748 2.65646 2.06882 2.67814 2.06982 2.67435 2.06759 2.09354 2.09352 2.07884 1.89713 2.05026 1.95114 1.93490 1.88059 1.95352 1.86405 1.87506 1.93292 1.93815 1.90489 1.96317 1.88627 1.83441 2.16555 2.02501 2.08960 2.12563 2.09575 2.06004 1.94393 1.92356 1.88072 1.92315 1.91410 1.87666 1.97834 1.90723 1.91678 1.90759 1.90445 1.84466 1.95123 1.89169 1.92840 1.91815 1.91845 1.85319 2.09486 2.13161 2.05671 1.93804 1.89572 1.93290 1.89647 1.93248 1.86606 2.06240 2.10735 2.11257 1.93341 1.94346 1.93864 1.89100 1.87966 1.87520 2.11137 1.94803 2.22293 2.12479 2.09321 2.06513 2.09835 2.07370 2.11112 2.08812 2.12212 2.07294 2.17569 2.01653 2.09097 1.94459 1.94390 1.83626 1.91018 1.91360 1.91400 -0.00313 3.09710 -0.00802 3.13431 1.07583 -1.06250 -3.13498 0.78979 -1.40455 2.86433 -1.40315 2.68570 0.67139 2.83279 0.63846 -1.37586 -0.27821 2.77928 1.90444 -1.32125 -2.33116 0.72633 -1.10954 0.99618 3.08543 2.98204 -1.19542 0.89383 0.94108 3.04680 -1.14713 -1.05300 3.09007 1.04709 1.12725 -1.01287 -3.05585 -3.13876 1.00431 -1.03867 2.97349 -0.21272 0.79612 -2.39009 -1.25210 1.84487 -0.00787 3.06848 -3.06243 0.01392 2.62804 -1.53836 0.48544 -0.59376 1.52303 -2.73635 -0.23622 1.89590 -2.37129 2.96933 -1.18174 0.83426 0.28002 -2.86636 -2.92440 0.21241 0.75757 -1.37435 2.89948 2.89792 0.76600 -1.24336 -1.32274 2.82853 0.81916 0.86882 -1.21559 3.02335 -1.23259 2.96619 0.92195 3.01706 0.93266 -1.11159 0.05315 -3.13263 -3.08385 0.01354 3.13376 0.00455 -0.01252 3.14146 -0.62183 2.56410 1.46212 -1.63514 -2.77660 0.40932 -0.00538 3.14048 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-0.00017 -0.00015 -0.00048 -0.00048 -0.00049 -0.00042 -0.00043 -0.00043 -0.00034 -0.00034 -0.00034 0.00027 0.00050 0.00024 0.00047 0.00016 0.00038 -0.00019 -0.00022 -0.00024 -0.00024 -0.00026 -0.00029 -0.00023 -0.00025 -0.00028 0.00015 0.00015 0.00011 0.00021 0.00020 0.00017 0.00014 0.00013 0.00009 0.00012 0.00012 0.00004 0.00005 0.00013 0.00013 0.00030 0.00033 0.00006 0.00008 -0.00067 -0.00085 -0.00078 -0.00045 -0.00063 -0.00055 -0.00063 -0.00068 -0.00063 -0.00066 -0.00070 -0.00065 0.00031 0.00018 0.00033 0.00020 0.00040 0.00044 0.00042 0.00039 0.00044 0.00042 0.00038 0.00042 0.00041 0.00042 0.00041 0.00034 0.00051 0.00051 0.00044 0.00050 0.00049 0.00042 -0.00030 -0.00021 -0.00018 -0.00008 0.00017 0.00018 0.00005 0.00005 -0.00005 -0.00014 -0.00004 -0.00013 0.00003 -0.00007 0.00004 0.00001 0.00014 0.00011 0.00003 -0.00002 0.00003 -0.00003 0.00002 0.00004 0.00004 0.00007 -0.00005 -0.00007 0.00000 -0.00003 2.65945 1.88185 2.36320 2.65725 2.76528 2.93070 2.88380 2.93811 2.09733 2.93280 2.88534 2.09937 2.59636 2.88093 2.88204 2.80950 2.91340 2.08461 2.09075 2.09944 2.09352 2.91319 2.10154 2.09134 2.69817 2.69107 2.87515 2.10061 2.08990 2.66744 2.09096 2.08847 2.08746 2.65645 2.06883 2.67812 2.06981 2.67435 2.06758 2.09353 2.09351 2.07883 1.89708 2.05025 1.95124 1.93487 1.88060 1.95344 1.86411 1.87500 1.93299 1.93819 1.90489 1.96311 1.88624 1.83440 2.16559 2.02508 2.08949 2.12561 2.09573 2.06007 1.94394 1.92355 1.88076 1.92316 1.91404 1.87668 1.97827 1.90723 1.91684 1.90759 1.90445 1.84468 1.95115 1.89172 1.92845 1.91803 1.91855 1.85321 2.09485 2.13161 2.05671 1.93792 1.89576 1.93291 1.89651 1.93248 1.86609 2.06237 2.10736 2.11259 1.93340 1.94341 1.93863 1.89101 1.87971 1.87520 2.11135 1.94805 2.22293 2.12478 2.09318 2.06516 2.09832 2.07372 2.11114 2.08810 2.12212 2.07295 2.17568 2.01649 2.09101 1.94460 1.94393 1.83623 1.91019 1.91360 1.91398 -0.00311 3.09713 -0.00790 3.13441 1.07570 -1.06267 -3.13513 0.78931 -1.40503 2.86384 -1.40357 2.68528 0.67096 2.83246 0.63812 -1.37620 -0.27794 2.77978 1.90468 -1.32079 -2.33101 0.72671 -1.10973 0.99596 3.08519 2.98181 -1.19568 0.89354 0.94085 3.04655 -1.14741 -1.05284 3.09022 1.04720 1.12746 -1.01267 -3.05568 -3.13862 1.00444 -1.03857 2.97361 -0.21260 0.79616 -2.39005 -1.25198 1.84500 -0.00757 3.06881 -3.06237 0.01400 2.62737 -1.53921 0.48467 -0.59421 1.52240 -2.73691 -0.23685 1.89522 -2.37192 2.96868 -1.18244 0.83361 0.28033 -2.86618 -2.92407 0.21261 0.75796 -1.37390 2.89990 2.89831 0.76645 -1.24294 -1.32237 2.82895 0.81957 0.86923 -1.21518 3.02369 -1.23208 2.96670 0.92238 3.01756 0.93315 -1.11116 0.05285 -3.13284 -3.08403 0.01346 3.13393 0.00473 -0.01248 3.14151 -0.62188 2.56395 1.46209 -1.63527 -2.77658 0.40925 -0.00534 3.14049 3.09087 -0.04647 0.00321 -3.13345 3.13260 -0.00406 3.13806 -0.00429 -0.00787 3.13297 -3.13692 0.00536 -0.00012 -3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000003 0.004020 0.000786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.841315e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 14 16 16 17 17 18 18 20 20 20 15 37 15 19 20 5 6 14 21 8 15 22 7 10 9 11 9 23 24 25 26 12 27 28 13 16 13 29 30 17 31 32 33 18 34 19 35 19 36 38 39 40 1.4073 0.9958 1.2505 1.4061 1.4633 1.5509 1.5261 1.5547 1.1099 1.552 1.5269 1.1109 1.3739 1.5245 1.5251 1.4868 1.5417 1.1031 1.1064 1.111 1.1079 1.5416 1.1121 1.1067 1.4278 1.4241 1.5214 1.1116 1.1059 1.4115 1.1065 1.1052 1.1046 1.4057 1.0948 1.4172 1.0953 1.4152 1.0941 1.1079 1.1078 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 15 19 5 5 5 6 6 14 4 4 4 8 8 15 4 4 7 6 6 9 5 5 5 9 9 23 7 7 7 8 8 25 6 6 6 12 12 27 7 7 13 10 10 10 13 13 29 11 11 12 4 4 4 31 31 32 1 1 2 11 11 18 13 13 19 16 16 19 3 3 17 3 3 3 38 38 39 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 37 20 6 14 21 14 21 21 8 15 22 15 22 22 7 10 10 9 11 11 9 23 24 23 24 24 8 25 26 25 26 26 12 27 28 27 28 28 13 16 16 13 29 30 29 30 30 12 17 17 31 32 33 32 33 33 2 5 5 18 34 34 19 35 35 19 36 36 17 18 18 38 39 40 39 40 40 108.6974 117.471 111.7921 110.8616 107.7498 111.9287 106.8021 107.4332 110.7481 111.0479 109.1424 112.4812 108.0756 105.1042 124.077 116.0242 119.725 121.7894 120.0774 118.0315 111.3791 110.2119 107.7573 110.1886 109.6697 107.5248 113.3506 109.2762 109.8232 109.2967 109.117 105.6915 111.7975 108.3856 110.489 109.9019 109.9192 106.1797 120.0264 122.1324 117.8406 111.0418 108.6165 110.7469 108.6599 110.723 106.9175 118.1669 120.7422 121.0413 110.7762 111.3519 111.0757 108.3463 107.6967 107.4411 120.9725 111.6137 127.3647 121.7413 119.9319 118.3232 120.2267 118.8145 120.9584 119.6403 121.5884 118.7706 124.6576 115.5384 119.8039 111.4169 111.3772 105.2097 109.4452 109.6411 109.6641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D109 D110 D111 D112 D113 37 37 20 20 19 19 19 6 6 6 14 14 14 21 21 21 5 5 14 14 21 21 5 5 5 6 6 6 21 21 21 4 4 4 15 15 15 22 22 22 4 4 8 8 22 22 4 4 10 10 4 4 4 7 7 7 6 6 6 11 11 11 6 6 9 9 5 5 5 23 23 23 24 24 24 6 6 6 27 27 27 28 28 28 7 7 16 16 7 7 13 13 10 10 29 29 30 30 11 11 12 12 11 11 34 34 13 13 35 35 16 16 36 1 1 3 3 3 3 3 4 4 4 4 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 15 15 19 19 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 2 5 17 18 38 39 40 8 15 22 8 15 22 8 15 22 7 10 7 10 7 10 31 32 33 31 32 33 31 32 33 9 23 24 9 23 24 9 23 24 1 2 1 2 1 2 9 11 9 11 12 27 28 12 27 28 8 25 26 8 25 26 13 16 13 16 7 25 26 7 25 26 7 25 26 13 29 30 13 29 30 13 29 30 12 17 12 17 18 34 18 34 11 17 11 17 11 17 19 35 19 35 19 36 19 36 3 18 3 18 3 17 3 -0.1796 177.4507 -0.4597 179.5828 61.6407 -60.8766 -179.6213 45.2517 -80.4745 164.1137 -80.3944 153.8794 38.4677 162.3072 36.581 -78.8308 -15.9403 159.2411 109.1164 -75.7023 -133.5659 41.6155 -63.5721 57.0768 176.7821 170.8584 -68.4928 51.2126 53.92 174.5689 -65.7257 -60.3322 177.0481 59.9939 64.5864 -58.0333 -175.0875 -179.8374 57.5429 -59.5113 170.3684 -12.1881 45.6143 -136.9422 -71.7403 105.7031 -0.4509 175.811 -175.4644 0.7976 150.5755 -88.1413 27.8139 -34.02 87.2632 -156.7816 -13.5342 108.6269 -135.8651 170.1303 -67.7086 47.7994 16.0438 -164.2304 -167.5556 12.1702 43.4054 -78.7443 166.1277 166.0385 43.8888 -71.2392 -75.7877 162.0627 46.9346 49.7796 -69.6481 173.2254 -70.6221 169.9502 52.8237 172.8651 53.4374 -63.6892 3.0456 -179.4867 -176.6918 0.7759 179.551 0.2606 -0.7175 179.9921 -35.6282 146.9119 83.7735 -93.6863 -159.0877 23.4524 -0.3084 179.9364 177.0861 -2.6691 0.182 -179.5323 179.4834 -0.2309 179.7965 -0.2478 -0.4536 179.5022 -179.7291 0.3113 -0.0067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:14,20,12,18,10,16,8,9,17,4,13,19,6,5,11,7,15,1,2,3/CRV:4.3,6.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:40OO1OCCC3C3CCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7s8;s6;s7;s10;s11s12;s4;s1s2s5;s11;s13;s16;s3s17s18;s3;s4;s5;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s16;s17;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.230161 0.000000 9.189840 8.843349 0.000000 3.722314 2.895909 7.944371 0.000000 2.386863 2.471724 8.517743 1.552104 0.000000 4.296752 3.492075 6.442420 1.511300 2.541923 0.000000 4.157929 3.926875 5.644222 2.529546 2.891363 1.350035 0.000000 2.752013 3.631500 7.922957 2.545743 1.535679 2.867583 2.538421 0.000000 3.315350 3.919844 6.461545 3.005627 2.540322 2.503029 1.504836 1.532202 0.000000 5.600306 4.343080 6.140492 2.549563 3.896857 1.506783 2.481691 4.369126 3.889941 0.000000 5.358616 5.062624 4.167775 3.878786 4.358406 2.452767 1.476575 3.881784 2.545515 2.860952 0.000000 6.705565 5.701936 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10.477624 8.255800 7.612674 10.021733 8.573839 7.658697 6.138829 6.372530 5.369403 10.490966 10.612136 5.716319 3.963388 4.434854 3.330903 1.100076 10.112436 11.546216 10.743006 10.237692 8.620676 8.377969 7.622102 8.467832 6.763511 6.094698 11.565503 10.466246 10.168975 6.587365 3.677911 4.496485 11.520047 1.804659 1.804905 0.000000 0.7165607 0.1770225 0.1597746 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= 230 230 231 231 231 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 12880 NPrTT= 65460 LenC2= 11404 LenP2D= 36773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.69D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 231 231 231 231 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -883.924241588902 -883.982682223373 -0.058440634471 -884.219707677953 -0.237025454579 -883.216713071246 1.002994606707 -884.209237267301 -0.992524196055 -884.325090227589 -0.115852960288 -884.325698248897 -0.000608021308 -884.325877709450 -0.000179460553 -884.325944323112 -0.000066613662 -884.325947704977 -0.000003381865 -884.326133760983 -0.000186056006 -884.326137338939 -0.000003577956 -884.326136038015 0.000001300924 -884.326137617472 -0.000001579457 -884.326137635083 -0.000000017611 -884.326137636374 -0.000000001291 -884.326137636484 -0.000000000110 -884.326137636536 -0.000000000052 -884.326137637 18 8.807970555531e+02 -5.177687805706e+03 1.854852697762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31983151e-01 -5.39057735e-01 -3.92929168e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006853394 0.025241061 -0.016379684 0.008710508 -0.030276968 0.062111594 0.011414052 0.006677633 0.000259113 -0.010347867 0.002598000 0.006482523 -0.003113722 -0.009761332 0.000380919 -0.010969586 -0.013768081 0.004894247 0.010330216 0.010644983 -0.006889689 -0.004882898 0.006338351 -0.010355995 -0.002044883 0.008802060 -0.001880401 0.003272090 -0.005110159 0.005565373 -0.008190699 -0.006361539 0.003439291 -0.001148995 -0.009646919 -0.000926473 0.003831728 -0.004597501 0.003640729 0.001070501 -0.006355783 -0.002243179 -0.008337086 0.018069630 -0.041453317 -0.004234851 0.008944850 -0.003651290 -0.001923612 0.001662431 -0.000011102 -0.002967040 -0.001144362 0.000076323 0.001166095 0.013120438 -0.002601335 0.005834655 0.012361495 -0.001343233 0.002774459 0.002265086 -0.007871763 0.006353736 0.002418420 0.003537077 0.001830985 -0.003121758 0.000641653 0.000539546 -0.000848008 0.001554397 -0.000454120 0.000832581 -0.001951333 -0.000604377 0.000183304 0.001802890 0.000983649 -0.000418754 0.000019096 -0.000753074 0.001162329 0.000009421 -0.002478472 -0.000313415 -0.000039598 0.001230180 0.001350098 -0.000577294 -0.007569064 -0.001522300 0.000608544 0.001360802 0.002375143 -0.004772772 0.002228522 -0.004733754 0.000732941 -0.001887038 0.001982114 -0.000832885 0.003703595 -0.006386863 0.001646017 0.003488327 0.003152185 0.000063014 0.000608388 -0.004217948 0.002060015 0.001980776 -0.008507271 -0.003926578 0.000781385 -0.006736729 0.006626330 0.005266582 -0.006352747 0.001556414 0.062111594 0.009459456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.337476732974 -884.337481536263 -0.000004803289 -884.337659608730 -0.000178072466 -884.337661559816 -0.000001951086 -884.337661111435 0.000000448381 -884.337662493508 -0.000001382073 -884.337662690826 -0.000000197318 -884.337662695605 -0.000000004779 -884.337662695893 -0.000000000288 -884.337662695992 -0.000000000099 -884.337662695996 -0.000000000004 -884.337662696 11 8.799248932998e+02 -5.145019942393e+03 1.839029999424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809661 -18.786348 -18.766594 -10.035262 -9.955258 -9.947003 -9.922744 -9.907971 -9.906923 -9.899131 -9.898608 -9.897722 -9.896994 -9.896700 -9.896044 -9.895817 -9.894689 -9.892681 -9.892675 -9.887834 -1.015531 -0.961180 -0.934662 -0.787437 -0.764990 -0.726436 -0.704152 -0.686283 -0.668073 -0.652464 -0.630345 -0.623698 -0.577043 -0.565762 -0.556312 -0.536101 -0.522027 -0.497659 -0.466048 -0.453245 -0.441902 -0.432085 -0.426092 -0.418658 -0.408948 -0.406573 -0.401852 -0.389455 -0.382633 -0.379887 -0.372554 -0.364582 -0.357140 -0.352527 -0.345194 -0.336314 -0.332501 -0.323328 -0.322682 -0.318481 -0.314145 -0.308520 -0.300591 -0.295787 -0.278058 -0.276360 -0.270348 -0.263629 -0.257166 -0.230967 -0.215132 -0.213903 -0.165038 -0.052269 -0.041870 -0.027998 0.026445 0.037104 0.048398 0.083753 0.090548 0.092732 0.103413 0.104054 0.107393 0.114791 0.116876 0.123125 0.128948 0.137813 0.144683 0.155209 0.158094 0.159185 0.164172 0.166985 0.168712 0.170247 0.175632 0.179215 0.181612 0.189397 0.192855 0.203732 0.204238 0.209676 0.213918 0.217720 0.220860 0.226283 0.230303 0.236626 0.253501 0.257195 0.267802 0.272924 0.285010 0.290272 0.293037 0.300771 0.304497 0.309981 0.317733 0.323991 0.329294 0.342284 0.345388 0.350533 0.356029 0.363129 0.366242 0.372905 0.383094 0.390086 0.396398 0.397432 0.404943 0.410416 0.417477 0.426440 0.430727 0.446843 0.448117 0.454331 0.463896 0.467520 0.468568 0.477515 0.488661 0.498812 0.505256 0.521917 0.524016 0.529011 0.549014 0.559476 0.568772 0.573231 0.592795 0.605624 0.614409 0.620264 0.623401 0.641211 0.653399 0.662460 0.669108 0.687104 0.713000 0.749108 0.757792 0.777357 0.794723 0.806077 0.812462 0.819803 0.845886 0.859668 0.870866 0.886551 0.891199 0.913132 0.923284 0.941839 0.947282 0.957386 0.985497 0.988746 1.000918 1.016944 1.026661 1.043350 1.053331 1.065193 1.090661 1.101722 1.104614 1.113423 1.124334 1.130389 1.150296 1.164316 1.192412 1.208854 1.213193 1.239651 1.256546 1.261858 1.272990 1.287713 1.325818 1.341858 1.369168 1.439272 1.463690 1.467382 1.515900 1.651260 1.721383 1.794273 22.320485 22.418627 22.509743 22.516708 22.588135 22.595561 22.606694 22.630178 22.650135 22.656571 22.692071 22.699035 22.704565 22.737717 22.749736 22.810828 22.840724 41.472903 41.541411 41.564885 29.115991 29.116528 29.116869 15.957026 15.956675 15.958353 15.956597 15.957565 15.953760 15.957246 15.953052 15.953047 15.954834 15.953030 15.954347 15.956577 15.956442 15.956127 15.954560 15.956625 2.507630 2.539849 2.858647 1.424316 1.444506 1.472664 1.458642 1.529059 1.618292 1.573981 1.581741 1.570140 1.695468 1.444758 1.372139 1.652271 1.421379 1.638888 1.292092 1.449075 1.217273 1.316746 1.345897 2.030492 1.114214 1.121397 1.375437 1.287450 1.204900 1.316332 1.405037 1.303837 1.350979 1.525197 1.232513 1.651213 1.146590 1.358000 1.340983 1.309548 1.393277 1.232257 1.513165 1.461270 1.720896 2.245043 1.538164 1.670185 1.512524 2.405148 1.479110 1.199253 1.497332 2.242781 1.562607 1.397599 1.565618 1.550087 1.874964 1.168252 1.140057 1.177025 1.273375 1.211996 1.225212 1.312099 1.163307 1.455536 1.905346 1.098423 1.252226 1.426255 1.427961 1.334854 1.476218 1.135919 1.179964 1.259972 1.434156 1.676467 1.464799 1.244295 1.564380 1.580412 1.134681 1.364740 1.426795 1.418068 1.352969 1.255521 1.296910 1.244284 1.561092 1.541970 1.348437 1.464296 1.534667 1.979521 1.513719 1.381054 1.815354 1.568366 1.529098 1.856319 1.951508 1.712673 1.435108 1.751681 1.941538 1.885475 1.921903 1.870586 1.488662 1.948926 2.218057 1.729479 1.797101 1.733532 1.959759 2.048918 2.222037 2.148421 1.690948 2.270547 1.884189 2.239503 1.935099 2.050669 3.039605 2.082059 1.878318 2.384447 1.949294 2.095274 1.915586 2.225724 2.300380 2.239967 1.907813 2.485079 2.105869 2.545983 2.129200 3.165041 2.302077 2.272956 2.321340 2.464802 2.533407 2.408903 2.421870 2.368195 2.620798 2.495955 2.590538 2.567192 2.702236 2.422171 2.457193 2.692906 2.878713 2.796439 2.993524 2.910560 2.815072 2.818337 2.908016 2.939249 2.835772 2.927654 2.977297 2.800126 2.509161 3.035995 2.692511 2.724881 2.729061 2.773652 2.812766 2.739728 2.787672 2.675619 2.757423 2.773571 2.936423 2.924634 2.958997 2.819647 2.810004 2.993060 3.067939 2.912719 2.793323 2.929257 3.042064 2.973751 3.005511 4.760736 5.181377 5.382442 57.411326 57.403834 57.411547 57.390759 57.411349 57.411084 57.401204 57.408951 57.409402 57.397983 57.382400 57.385193 57.389861 57.398736 57.397698 57.396269 57.395522 105.852270 105.841387 105.841541 8.799248932998D+02 PT5507.700S 2017-12-16T19:06:19.000+01:00 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 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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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13237 0.85935 0.95390 0.89257 1.23497 1.04870 1.15877 0.48823 0.27849 0.37514 1.13254 0.85915 0.97748 0.85078 1.04445 1.24643 1.08468 0.37637 0.43089 0.22396 1.13233 0.85936 0.94528 0.90173 0.99110 1.14359 1.29400 0.19878 0.33614 0.46335 1.17429 0.81403 0.71742 0.64725 0.86566 0.85393 0.91186 0.06081 0.05559 0.10839 1.17430 0.81402 0.72258 0.62766 0.91048 0.87638 0.84865 0.15233 0.03723 0.02099 1.17440 0.81379 0.74417 0.46343 0.88441 0.88452 0.79367 -0.09547 -0.07039 0.13838 1.17434 0.81373 0.74256 0.46165 0.89268 0.88685 0.81343 -0.09093 0.01868 0.16384 1.17427 0.81418 0.71919 0.66694 0.87277 0.91416 0.87564 0.10389 0.19221 0.15034 1.17423 0.81415 0.71863 0.66431 0.87249 0.89766 0.91341 0.11130 0.17180 0.19764 1.17424 0.81416 0.71967 0.67709 0.87037 0.90262 0.90645 0.10731 0.20850 0.20165 1.17430 0.81377 0.74488 0.50646 0.90560 0.91080 0.80142 -0.06988 -0.17623 0.20810 1.17424 0.81415 0.72039 0.68036 0.88171 0.88178 0.91616 0.16777 0.15473 0.22874 1.17439 0.81374 0.75273 0.43292 0.91447 0.90099 0.76334 -0.16409 -0.17405 0.17415 1.17426 0.81426 0.72447 0.70892 0.91390 0.89288 0.89306 0.23546 0.20190 0.19303 1.17472 0.81382 0.81067 0.26105 0.70887 0.78629 0.91181 0.17791 0.10440 0.11659 1.17436 0.81399 0.74934 0.56094 0.92145 0.92555 0.77078 0.06796 0.13240 0.26223 1.17428 0.81396 0.74048 0.57291 0.92115 0.90802 0.82045 0.14179 0.21609 0.29451 1.17433 0.81408 0.74528 0.56359 0.91712 0.91909 0.79675 0.08086 0.15362 0.24084 1.17447 0.81399 0.77495 0.32037 0.75943 0.95422 0.81508 -0.04000 -0.07884 0.18055 1.17435 0.81432 0.74815 0.68558 0.86591 0.82291 0.94637 0.17064 0.12793 0.18040 0.51169 0.23506 0.50923 0.24414 0.51245 0.24740 0.51439 0.27375 0.51152 0.25980 0.51228 0.26254 0.50781 0.25560 0.51495 0.26939 0.50906 0.27216 0.51455 0.26207 0.51149 0.26904 0.51189 0.26394 0.51207 0.26505 0.51942 0.23653 0.51616 0.23787 0.51228 0.24094 0.47328 0.15048 0.51205 0.26882 0.51191 0.26787 0.51323 0.24307 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.422491 -0.226720 -0.265660 -0.209236 -0.184628 0.269091 0.123174 -0.483588 -0.535612 -0.582064 0.180782 -0.620039 0.411411 -0.752134 0.133881 -0.379017 -0.603627 -0.405547 0.325798 -0.536549 0.253252 0.246626 0.240155 0.211861 0.228679 0.225180 0.236590 0.215663 0.218778 0.223382 0.219472 0.224172 0.222883 0.244049 0.245965 0.246782 0.376240 0.219125 0.220221 0.243700 0.00000 -6.13296935e-02 -5.83020049e-01 -3.49298463e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1559 -1.4819 -0.8878 1.7345 -103.9267 -109.1967 -123.7434 -11.0519 6.8097 0.8569 8.3622 3.0922 -11.4544 -11.0519 6.8097 0.8569 69.2725 35.4908 -6.5817 -13.0377 -31.4801 22.5353 6.5816 13.4363 15.0405 -22.3419 -6035.6926 -1429.0288 -678.1585 -321.9175 51.8110 -84.4974 30.3303 -2.5532 11.9182 -1341.2592 -1275.1300 -336.2547 65.3519 -88.5990 -60.1119 0 -884.3376627 6.489E-9 8.089E-6 6.2170999,2.2989986,-8.5160985,-8.2168191,5.0628804,0.6370514 C01 [X(C17H20O3)] -0.0613297 -0.58302 -0.3492985 @ 0.000005553 -0.000010143 0.000013123 0.000002889 -0.000010382 0.000010184 0.000007168 -0.000003192 0.000003568 0.000024904 0.000016933 0.000005661 -0.000008223 0.000007293 0.000032530 -0.000019423 0.000001400 -0.000001731 0.000015620 0.000000400 0.000002901 0.000000173 0.000008200 0.000002072 0.000005731 0.000001855 -0.000003142 -0.000001588 -0.000010514 -0.000006240 -0.000011861 0.000000062 -0.000003397 -0.000000922 -0.000008406 -0.000002107 0.000003770 0.000007297 -0.000005627 -0.000011244 -0.000018189 -0.000008272 -0.000003345 0.000006583 -0.000026852 -0.000000972 -0.000002224 0.000005411 0.000013203 -0.000005707 0.000002002 0.000009710 0.000007320 0.000004697 -0.000016099 -0.000010766 -0.000005208 -0.000006976 -0.000005658 -0.000007938 -0.000005007 -0.000004698 0.000001265 -0.000004461 0.000000906 0.000000774 -0.000000240 0.000006058 0.000006862 0.000001718 0.000010652 0.000003870 -0.000002004 0.000000855 0.000009671 -0.000002644 0.000008081 0.000008703 0.000008295 -0.000003020 -0.000003424 -0.000001219 0.000002097 -0.000000772 -0.000003881 0.000002238 -0.000009389 -0.000001743 -0.000002111 -0.000012155 0.000003831 0.000007176 -0.000003159 -0.000002796 0.000006383 0.000002639 -0.000001351 0.000008984 -0.000008530 -0.000001776 0.000000599 0.000005765 -0.000002020 0.000001789 -0.000008738 -0.000001367 -0.000003753 0.000004075 0.000004376 -0.000006192 0.000008685 0.000000409 0.000000655 -0.000004957 0.000004834 -0.000004452 -0.000007896 -0.000001019 -0.000004409 -0.000004924 252.18009999999987 AuxInfo=1/0/N:14,20,12,18,10,16,8,9,17,4,13,19,6,5,11,7,15,1,2,3/CRV:4.3,6.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:40OO1OCCC3C3CCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7s8;s6;s7;s10;s11s12;s4;s1s2s5;s11;s13;s16;s3s17s18;s3;s4;s5;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s16;s17;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000235971 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:14,20,12,18,10,16,8,9,17,4,13,19,6,5,11,7,15,1,2,3/CRV:4.3,6.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:40OO1OCCC3C3CCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7s8;s6;s7;s10;s11s12;s4;s1s2s5;s11;s13;s16;s3s17s18;s3;s4;s5;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s16;s17;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22817.inp" -scrdir="/scratch/" chk=000235971-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 000235971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000011 0.010715 0.002562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.763268e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1541.7274079559 240 560 240 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:14,20,12,18,10,16,8,9,17,4,13,19,6,5,11,7,15,1,2,3/CRV:4.3,6.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:40OO1OCCC3C3CCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7s8;s6;s7;s10;s11s12;s4;s1s2s5;s11;s13;s16;s3s17s18;s3;s4;s5;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s16;s17;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314269 0.000000 9.323764 8.701672 0.000000 3.783215 2.890017 8.064591 0.000000 2.427980 2.492584 8.612081 1.550857 0.000000 4.393792 3.429792 6.549929 1.526063 2.547793 0.000000 4.277217 3.867274 5.744760 2.562450 2.909205 1.373930 0.000000 2.847166 3.662970 8.071780 2.553235 1.551950 2.886611 2.562565 0.000000 3.438202 3.905782 6.591024 3.032613 2.555357 2.534042 1.525114 1.541712 0.000000 5.676523 4.227500 6.213244 2.587372 3.913620 1.524507 2.507775 4.409335 3.931787 0.000000 5.460486 4.939751 4.258118 3.916898 4.376236 2.479032 1.486754 3.927139 2.582177 2.875255 0.000000 6.802601 5.577012 5.053438 3.873280 5.082662 2.538896 2.891314 5.189108 4.393137 1.541594 2.530671 0.000000 6.604301 5.683840 3.770492 4.431873 5.277307 2.909927 2.524594 5.061608 3.886526 2.524988 1.427810 1.521443 0.000000 4.964377 4.312687 8.866344 1.554742 2.557280 2.553081 3.567137 3.249409 3.989727 3.268745 4.835222 4.317730 5.154217 0.000000 1.407329 1.250543 8.742418 2.537234 1.526911 3.236770 3.463771 2.559737 3.096991 4.409688 4.732182 5.662327 5.683711 3.859673 0.000000 5.816272 5.669504 3.685497 5.090879 5.225574 3.772055 2.547661 4.506760 2.976520 4.270191 1.424055 3.828694 2.442480 6.071617 5.394127 0.000000 7.793325 6.882032 2.500444 5.837041 6.643956 4.314345 3.824039 6.342671 5.042888 3.782118 2.468109 2.553835 1.411543 6.540315 6.950384 2.814836 0.000000 7.134196 6.869587 2.386605 6.352555 6.601304 4.939473 3.840928 5.906542 4.378053 5.120339 2.471903 4.351499 2.831233 7.285965 6.713766 1.405736 2.450516 0.000000 8.026936 7.405829 1.406145 6.669245 7.215548 5.159204 4.341522 6.702480 5.244779 4.924761 2.854869 3.853899 2.452565 7.489792 7.398890 2.438572 1.417208 1.415206 0.000000 10.369607 9.500293 1.463333 8.718949 9.468073 7.196076 6.611813 9.063781 7.651484 6.568908 5.156825 5.272754 4.301218 9.410725 9.647019 4.890397 2.890165 3.724918 2.452954 0.000000 3.965792 2.469242 8.481987 1.109852 2.164808 2.130686 3.307212 3.477826 3.901554 2.675498 4.513275 4.170165 4.862761 2.164005 2.582778 5.709191 6.217651 6.901084 7.120078 9.047905 0.000000 2.726540 3.057384 9.689623 2.183860 1.110928 3.482644 3.956336 2.170850 3.500521 4.751239 5.438617 5.969321 6.295376 2.630502 2.109417 6.291060 7.681104 7.675398 8.289044 10.527114 2.620539 0.000000 2.521972 4.021947 8.743851 3.512309 2.192808 3.940198 3.497356 1.103126 2.183489 5.463132 4.751160 6.242265 5.992839 4.177086 2.801904 5.084322 7.208915 6.469147 7.416340 9.832007 4.321181 2.490328 0.000000 3.856015 4.550334 8.340735 2.762754 2.163325 3.139740 2.945000 1.106379 2.179273 4.577154 4.254258 5.221929 5.245427 2.898555 3.489981 4.929068 6.532376 6.278672 6.977968 9.264551 3.815002 2.467276 1.782128 0.000000 2.989160 3.646184 6.604205 3.649447 2.952963 3.176092 2.163081 2.177879 1.110971 4.471764 2.913596 4.984964 4.291960 4.834055 2.930843 2.951768 5.314955 4.302996 5.323256 7.757803 4.313740 3.910309 2.418399 3.076943 0.000000 4.313051 5.005864 6.383369 3.935728 3.496233 3.329497 2.167777 2.173232 1.107852 4.619339 2.780007 4.767504 4.088858 4.632966 4.150148 2.843743 5.082798 4.144834 5.110071 7.511339 4.890764 4.315162 2.587050 2.424092 1.768430 0.000000 5.622309 3.869841 6.230389 3.062114 4.237082 2.151820 2.992125 4.904483 4.355193 1.112084 3.211650 2.186419 2.864916 4.027747 4.347313 4.461169 3.940682 5.223290 5.008646 6.563816 2.811803 5.110140 5.874091 5.278175 4.642831 5.156599 0.000000 6.161317 4.609863 7.147147 2.665396 4.181851 2.174862 3.390592 4.874144 4.694308 1.106701 3.915192 2.182615 3.479496 2.906623 4.816927 5.329731 4.665634 6.174848 5.900149 7.370931 2.576632 4.813744 5.942859 4.890867 5.324646 5.387406 1.774096 0.000000 7.199123 6.181240 5.490240 4.024774 5.248205 2.853121 3.188719 5.206054 4.551298 2.169388 2.985634 1.111596 2.152360 4.088343 6.089476 4.246140 3.085687 4.794325 4.327294 5.681197 4.501207 6.029868 6.278520 5.003619 5.332498 4.758969 3.090002 2.460742 0.000000 7.694472 6.252621 5.088033 4.730580 6.025004 3.496853 3.938406 6.251678 5.455689 2.192600 3.431933 1.105935 2.174551 5.124158 6.502185 4.602800 2.685210 4.874277 4.091063 5.009819 4.837506 6.885939 7.304846 6.299058 5.973213 5.844080 2.490192 2.556614 1.781631 0.000000 5.072239 4.481803 9.938596 2.204998 2.843142 3.507463 4.531399 3.765278 4.772897 4.184225 5.863782 5.343942 6.216940 1.106497 4.039547 7.067095 7.608087 8.317374 8.556688 10.482543 2.469508 2.483904 4.509777 3.439271 5.528140 5.458012 4.805392 3.696403 5.142451 6.082887 0.000000 5.180123 4.963045 8.795887 2.211306 2.799159 2.895010 3.550149 2.947146 3.738971 3.804591 4.792404 4.560631 5.227686 1.105180 4.281666 5.916924 6.580398 7.140279 7.429389 9.409718 3.097292 2.849821 3.835672 2.255629 4.717678 4.147640 4.694977 3.604342 4.134247 5.470330 1.793205 0.000000 5.904466 4.945248 8.695355 2.207409 3.523731 2.756495 3.910614 4.181002 4.659486 2.935342 4.947456 3.853193 4.952854 1.104648 4.697723 6.291193 6.269956 7.375158 7.368837 9.075098 2.550514 3.697036 5.177128 3.801497 5.528153 5.249782 3.775885 2.279354 3.534737 4.503542 1.785409 1.781432 0.000000 5.273395 5.538177 4.538998 5.219558 5.025021 4.118486 2.778468 4.126112 2.609727 4.918772 2.186840 4.713368 3.441544 6.254561 5.107247 1.094774 3.909438 2.152889 3.420997 5.842444 5.894289 6.046661 4.489005 4.651694 2.340662 2.358813 5.100189 5.955175 5.075220 5.568096 7.173092 6.027937 6.651301 0.000000 8.680347 7.577951 2.788781 6.429533 7.402262 4.946256 4.687563 7.218475 6.005074 4.114320 3.450736 2.746107 2.163903 7.008687 7.740357 3.910011 1.095304 3.449810 2.192076 2.584088 6.716217 8.403398 8.139990 7.343231 6.329375 6.077505 4.242622 4.826876 3.220563 2.442578 8.061092 7.111663 6.576603 5.004679 0.000000 7.634460 7.578941 2.566776 7.268058 7.360608 5.912916 4.732875 6.557033 5.020659 6.183213 3.469119 5.445432 3.925178 8.234560 7.384951 2.187348 3.434141 1.094120 2.165737 4.026546 7.832553 8.421844 6.979452 6.967791 4.798881 4.671705 6.244147 7.248076 5.863442 5.946568 9.245958 8.038131 8.388386 2.498465 4.345705 0.000000 0.995835 2.373634 9.603728 4.496787 3.289350 5.026942 4.913527 3.794391 4.182018 6.177187 5.962042 7.325441 7.073163 5.770635 1.967435 6.227796 8.186919 7.465146 8.362167 10.652502 4.493047 3.589207 3.466907 4.830487 3.546168 5.064476 5.952855 6.693689 7.834678 8.145149 5.849950 6.082034 6.654212 5.676883 9.065023 7.906193 0.000000 10.606421 9.738782 2.133686 8.628997 9.472348 7.121126 6.611866 9.041837 7.703128 6.444846 5.214085 5.015092 4.227594 9.146235 9.819448 5.125568 2.878594 4.098372 2.780411 1.107852 9.014503 10.488010 9.866519 9.111881 7.963896 7.506891 6.600368 7.146125 5.229349 4.724891 10.230470 9.087390 8.732040 6.120734 2.374904 4.528004 10.979018 0.000000 10.229609 9.141897 2.133188 8.514019 9.344033 7.018614 6.592977 9.118685 7.749665 6.227984 5.199029 5.031513 4.218317 9.266770 9.426266 5.113674 2.873514 4.090071 2.774385 1.107841 8.710827 10.404665 9.926093 9.383381 7.816991 7.767159 6.072763 6.993940 5.599492 4.603834 10.302360 9.395621 8.884232 6.106083 2.380532 4.520412 10.452272 1.808815 0.000000 11.272109 10.463225 2.048456 9.780185 10.477624 8.255800 7.612674 10.021733 8.573839 7.658696 6.138828 6.372529 5.369402 10.490966 10.612135 5.716318 3.963387 4.434853 3.330903 1.100075 10.112435 11.546216 10.743006 10.237692 8.620675 8.377968 7.622101 8.467832 6.763511 6.094698 11.565503 10.466245 10.168975 6.587365 3.677910 4.496485 11.520047 1.804658 1.804904 0.000000 C17H20O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:14,20,12,18,10,16,8,9,17,4,13,19,6,5,11,7,15,1,2,3/CRV:4.3,6.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:40OO1OCCC3C3CCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7s8;s6;s7;s10;s11s12;s4;s1s2s5;s11;s13;s16;s3s17s18;s3;s4;s5;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s16;s17;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7165608 0.1770225 0.1597746 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= 12880 NPrTT= 65460 LenC2= 11404 LenP2D= 36773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.69D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 231 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -883.949786355073 -883.969865163993 -0.020078808920 -884.194301923573 -0.224436759581 -883.293864151335 0.900437772238 -884.245654232391 -0.951790081056 -884.334649712975 -0.088995480584 -884.337287415257 -0.002637702281 -884.337469543483 -0.000182128227 -884.337509621750 -0.000040078266 -884.337514460571 -0.000004838821 -884.337663479487 -0.000149018916 -884.337663552331 -0.000000072844 -884.337663856065 -0.000000303734 -884.337664111410 -0.000000255345 -884.337664147242 -0.000000035832 -884.337664148771 -0.000000001528 -884.337664148923 -0.000000000152 -884.337664148918 0.000000000005 -884.337664148962 -0.000000000044 -884.337664149 19 8.799248770242e+02 -5.145019948271e+03 1.839029999142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208058. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.13D+02 1.67D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.63D+02 2.30D+00. 120 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 6.28D-01 7.09D-02. 120 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.98D-04 1.24D-03. 71 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 4.05D-08 1.26D-05. 10 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 4.45D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.10D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 564 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.334 14.577 189.646 -10.233 11.420 131.436 440.869 48.686 380.230 -17.688 47.609 240.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3720.700S 2017-12-16T19:22:07.000+01:00 -18.80966 -18.78635 -18.76660 -10.03526 -9.95526 -9.94700 -9.92274 -9.90797 -9.90692 -9.89913 -9.89861 -9.89772 -9.89699 -9.89670 -9.89604 -9.89582 -9.89469 -9.89268 -9.89268 -9.88783 -1.01553 -0.96118 -0.93466 -0.78744 -0.76499 -0.72644 -0.70415 -0.68628 -0.66807 -0.65246 -0.63035 -0.62370 -0.57704 -0.56576 -0.55631 -0.53610 -0.52203 -0.49766 -0.46605 -0.45325 -0.44190 -0.43209 -0.42609 -0.41866 -0.40895 -0.40657 -0.40185 -0.38945 -0.38263 -0.37989 -0.37255 -0.36458 -0.35714 -0.35253 -0.34519 -0.33631 -0.33250 -0.32333 -0.32268 -0.31848 -0.31415 -0.30852 -0.30059 -0.29579 -0.27806 -0.27636 -0.27035 -0.26363 -0.25717 -0.23097 -0.21513 -0.21390 -0.16504 -0.05227 -0.04187 -0.02800 0.02644 0.03710 0.04840 0.08375 0.09055 0.09273 0.10341 0.10405 0.10739 0.11479 0.11688 0.12313 0.12895 0.13781 0.14468 0.15521 0.15810 0.15918 0.16417 0.16698 0.16871 0.17025 0.17563 0.17921 0.18161 0.18940 0.19285 0.20373 0.20424 0.20968 0.21392 0.21772 0.22086 0.22628 0.23030 0.23662 0.25350 0.25719 0.26780 0.27292 0.28501 0.29027 0.29303 0.30077 0.30450 0.30998 0.31773 0.32399 0.32929 0.34228 0.34539 0.35053 0.35603 0.36313 0.36624 0.37290 0.38309 0.39008 0.39640 0.39743 0.40494 0.41041 0.41747 0.42644 0.43072 0.44684 0.44812 0.45433 0.46390 0.46752 0.46857 0.47751 0.48866 0.49881 0.50525 0.52192 0.52401 0.52901 0.54902 0.55947 0.56877 0.57323 0.59279 0.60562 0.61441 0.62026 0.62340 0.64121 0.65340 0.66246 0.66910 0.68710 0.71300 0.74911 0.75779 0.77735 0.79472 0.80608 0.81246 0.81980 0.84589 0.85967 0.87087 0.88655 0.89120 0.91313 0.92329 0.94184 0.94728 0.95739 0.98550 0.98874 1.00092 1.01694 1.02666 1.04335 1.05333 1.06519 1.09066 1.10172 1.10461 1.11342 1.12433 1.13039 1.15030 1.16432 1.19241 1.20886 1.21318 1.23965 1.25654 1.26186 1.27299 1.28771 1.32582 1.34186 1.36916 1.43927 1.46369 1.46738 1.51590 1.65126 1.72138 1.79427 22.32049 22.41863 22.50974 22.51671 22.58813 22.59556 22.60669 22.63018 22.65013 22.65657 22.69207 22.69904 22.70457 22.73772 22.74973 22.81083 22.84072 41.47290 41.54141 41.56488 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.422486 -0.226717 -0.265659 -0.209199 -0.184628 0.269079 0.123161 -0.483616 -0.535602 -0.582065 0.180791 -0.620025 0.411392 -0.752155 0.133870 -0.379014 -0.603623 -0.405551 0.325800 -0.536549 0.253251 0.246627 0.240165 0.211863 0.228676 0.225181 0.236590 0.215663 0.218778 0.223381 0.219474 0.224174 0.222883 0.244056 0.245962 0.246784 0.376240 0.219126 0.220220 0.243701 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 C C C C C C C C C C C C C C C C C -0.046246 -0.226717 -0.265659 0.044052 0.062000 0.269079 0.123161 -0.031588 -0.081744 -0.129811 0.180791 -0.177866 0.411392 -0.085624 0.133870 -0.134959 -0.357662 -0.158767 0.325800 0.146497 0.00000 6.60281446e-02 5.85520910e-01 -3.44152297e-01 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