Gaussian 09 GINC-KIMIK2064 CBGUSER 000200855 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 181.12220319999994 0 1 AuxInfo=1/0/N:9,10,11,12,13,5,7,6,8,14,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28FONCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s3s4;s4;s6;s8;s8;s10;s11;s1s12s13;s5;s5;s6;s7;s7;s3;s9;s9;s9;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22287.inp" -scrdir="/scratch/" chk=000200855.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 000200855 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 19 16 14 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 18.9984033 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 4 24 6 7 20 5 7 8 6 15 16 9 17 18 19 10 11 21 22 23 12 25 13 26 14 27 14 28 1.3347 1.4405 0.9786 1.5044 1.4923 1.0249 1.545 1.5593 1.5131 1.5482 1.1031 1.1028 1.5264 1.1214 1.1051 1.113 1.4043 1.4033 1.0986 1.0966 1.0954 1.3961 1.0902 1.397 1.0957 1.3984 1.0883 1.3971 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 7 2 2 2 5 5 7 4 4 4 6 6 15 3 3 3 5 5 9 3 3 3 4 4 18 4 4 10 6 6 6 21 21 22 8 8 12 8 8 13 10 10 14 11 11 14 1 1 12 2 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 11 11 11 12 12 12 13 13 13 14 14 14 24 7 20 20 5 7 8 7 8 8 6 15 16 15 16 16 5 9 17 9 17 17 4 18 19 18 19 19 10 11 11 21 22 23 22 23 23 12 25 25 13 26 26 14 27 27 14 28 28 12 13 13 110.681 107.5053 110.6505 109.8481 109.5319 108.7457 105.4038 105.9484 113.679 113.459 106.0526 111.4659 110.6963 111.7771 111.9643 105.0014 107.3297 111.8497 105.964 112.7319 109.4523 109.2676 108.4873 112.1835 108.0268 112.5232 109.7295 105.7645 119.5415 120.4576 120.0008 111.0414 111.0203 112.745 107.1184 107.4119 107.2353 120.5637 120.0409 119.3954 120.5255 119.4009 120.0736 117.8715 120.8654 121.2631 117.9224 120.7092 121.3683 118.3553 118.5286 123.1161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 7 7 7 20 20 20 6 6 6 20 20 20 2 2 2 7 7 7 8 8 8 2 2 2 5 5 5 8 8 8 2 2 5 5 7 7 4 4 4 15 15 15 16 16 16 3 3 3 5 5 5 17 17 17 4 4 11 11 4 4 10 10 8 8 25 25 8 8 26 26 10 10 27 27 11 11 28 28 2 2 2 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 7 8 5 9 17 5 9 17 4 18 19 4 18 19 6 15 16 6 15 16 6 15 16 3 18 19 3 18 19 3 18 19 10 11 10 11 10 11 3 9 17 3 9 17 3 9 17 21 22 23 21 22 23 21 22 23 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 1 13 1 13 1 12 1 12 57.4743 -57.8835 -179.8591 22.1403 146.2821 -94.7391 -97.8154 26.3265 145.3053 -15.5182 -140.4445 103.372 104.9458 -19.9805 -136.164 -106.7487 131.3829 14.9033 10.3816 -111.4868 132.0336 135.6501 13.7817 -102.6979 120.5507 -114.7238 2.7395 2.8939 127.6194 -114.9173 -122.51 2.2155 119.6788 177.5184 -2.4976 -62.5152 117.4688 58.6408 -121.3752 -20.0541 -143.6572 94.5129 101.615 -21.988 -143.8179 -140.89 95.5069 -26.323 57.0706 176.128 -63.5219 178.1313 -62.8113 57.5389 -59.9344 59.123 179.4731 179.9837 0.013 -0.0004 -179.971 -179.9942 0.0737 -0.0102 -179.9423 0.0044 179.9816 179.9752 -0.0476 0.0163 -179.9677 179.9479 -0.0361 -179.9884 0.0021 0.0345 -179.9749 179.9781 -0.0124 -0.0381 179.9714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5893 LenP2D= 20231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.18D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00333 0.00424 0.00523 0.01064 0.01432 0.01635 0.02025 0.02083 0.02091 0.02111 0.02119 0.02123 0.02128 0.02129 0.02461 0.03795 0.04102 0.04468 0.05014 0.05427 0.05585 0.05607 0.05764 0.06187 0.06474 0.06884 0.06993 0.08486 0.08892 0.09540 0.10404 0.13278 0.14321 0.15913 0.15987 0.16000 0.16002 0.16007 0.16041 0.16112 0.16556 0.19566 0.20058 0.22014 0.22260 0.23844 0.24973 0.25012 0.25581 0.26150 0.27044 0.29649 0.30255 0.31501 0.31882 0.32494 0.33074 0.33272 0.33389 0.33769 0.33876 0.34161 0.34256 0.34763 0.34811 0.34989 0.35133 0.40867 0.41561 0.41931 0.43214 0.45337 0.45684 0.46054 0.48875 0.49905 0.52104 RFO step: Lambda=-8.49764961D-08. 1 2 3 0.00204283 0.00000202 0.00000000 0.00000182 0.00000139 0.00000139 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 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 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 2.66917 2.79892 1.87168 2.82660 2.81162 1.94927 2.95065 3.01021 2.88446 2.94331 2.09080 2.08613 2.89734 2.10231 2.08311 2.09200 2.68338 2.67696 2.08672 2.08654 2.09382 2.66579 2.07338 2.67092 2.06356 2.65661 2.06706 2.65211 2.06734 1.89117 1.85743 1.92115 1.94847 1.92111 1.91589 1.85385 1.79752 1.99046 1.98543 1.81690 1.93205 1.92828 1.89838 2.00012 1.88766 1.81611 1.95680 1.87505 2.00916 1.90668 1.89481 1.88474 1.93599 1.93235 1.96221 1.87028 1.87763 2.09139 2.11856 2.07321 1.93226 1.93502 1.93414 1.89076 1.89035 1.87959 2.11614 2.09620 2.07084 2.11000 2.07012 2.10307 2.06046 2.12644 2.09629 2.06667 2.12146 2.09505 2.06858 2.07473 2.13988 0.95155 -1.01516 3.11438 0.62727 2.80952 -1.39328 -1.48688 0.69537 2.77575 -0.35407 -2.51149 1.68845 1.74251 -0.41492 -2.49816 -1.61415 2.63197 0.54138 0.42779 -1.60927 2.58332 2.58772 0.55066 -1.53993 1.98735 -2.15436 -0.09495 -0.05829 2.08319 -2.14059 -2.22154 -0.08006 1.97934 3.11247 -0.02080 -1.05172 2.09819 1.00306 -2.13021 -0.65719 -2.80558 1.34101 1.40319 -0.74520 -2.88179 -2.76526 1.36954 -0.76706 1.02156 3.12058 -1.07636 3.09306 -1.09110 0.99514 -1.04717 1.05185 3.13810 -3.13570 0.00404 -0.00222 3.13752 3.13674 -0.00499 0.00338 -3.13834 -0.00066 3.14118 -3.14043 0.00142 -0.00164 3.13999 3.14009 -0.00147 -3.13969 0.00252 0.00166 -3.13932 3.14082 -0.00139 -0.00081 3.14017 -0.00004 -0.00008 -0.00004 -0.00004 -0.00007 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00006 -0.00003 -0.00045 -0.00028 -0.00020 0.00013 -0.00015 -0.00009 0.00005 0.00004 -0.00006 0.00000 0.00016 0.00001 0.00008 -0.00003 -0.00004 0.00000 -0.00006 -0.00005 0.00004 -0.00002 0.00003 0.00001 -0.00005 -0.00004 -0.00003 -0.00005 0.00002 0.00016 0.00047 0.00046 0.00001 0.00001 -0.00003 -0.00013 -0.00016 0.00030 -0.00021 -0.00008 0.00007 0.00003 0.00012 0.00006 -0.00004 0.00011 0.00003 0.00003 -0.00010 -0.00004 0.00003 0.00021 0.00007 0.00003 -0.00013 -0.00022 -0.00004 -0.00004 0.00008 -0.00008 -0.00008 0.00001 0.00005 0.00006 0.00005 -0.00002 -0.00005 0.00008 -0.00002 -0.00001 0.00003 -0.00011 0.00007 0.00004 -0.00012 0.00004 0.00008 -0.00011 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-0.00095 -0.00148 -0.00101 -0.00073 -0.00126 -0.00090 -0.00062 -0.00115 -0.00233 -0.00316 -0.00256 -0.00338 -0.00253 -0.00335 -0.00029 -0.00051 -0.00016 -0.00053 -0.00076 -0.00040 -0.00045 -0.00068 -0.00032 0.00006 -0.00002 0.00002 0.00005 -0.00003 0.00001 -0.00042 -0.00049 -0.00046 -0.00086 -0.00080 -0.00006 0.00000 0.00081 0.00095 0.00000 0.00014 0.00006 0.00001 0.00000 -0.00005 0.00006 0.00007 -0.00008 -0.00007 -0.00004 0.00000 0.00001 0.00005 -0.00002 -0.00005 -0.00003 -0.00007 2.66921 2.79879 1.87161 2.82621 2.81129 1.94910 2.95081 3.01005 2.88443 2.94343 2.09086 2.08609 2.89724 2.10249 2.08316 2.09210 2.68333 2.67695 2.08672 2.08651 2.09378 2.66585 2.07336 2.67098 2.06355 2.65658 2.06702 2.65210 2.06729 1.89129 1.85778 1.92180 1.94894 1.92099 1.91579 1.85395 1.79744 1.99021 1.98586 1.81671 1.93196 1.92848 1.89830 2.00019 1.88773 1.81599 1.95710 1.87532 2.00908 1.90641 1.89475 1.88470 1.93622 1.93267 1.96224 1.87011 1.87726 2.09132 2.11858 2.07326 1.93229 1.93496 1.93422 1.89071 1.89032 1.87962 2.11613 2.09609 2.07096 2.11000 2.07008 2.10311 2.06039 2.12648 2.09632 2.06658 2.12148 2.09512 2.06850 2.07467 2.14001 0.95030 -1.01621 3.11282 0.62704 2.80928 -1.39326 -1.48826 0.69397 2.77462 -0.35333 -2.51092 1.68913 1.74453 -0.41306 -2.49620 -1.61317 2.63320 0.54244 0.42856 -1.60826 2.58417 2.58882 0.55200 -1.53875 1.98612 -2.15531 -0.09643 -0.05930 2.08246 -2.14185 -2.22244 -0.08068 1.97819 3.11014 -0.02395 -1.05428 2.09481 1.00053 -2.13356 -0.65747 -2.80609 1.34085 1.40266 -0.74595 -2.88219 -2.76571 1.36886 -0.76738 1.02162 3.12057 -1.07634 3.09311 -1.09113 0.99515 -1.04759 1.05136 3.13764 -3.13656 0.00324 -0.00227 3.13753 3.13755 -0.00404 0.00338 -3.13821 -0.00060 3.14119 -3.14043 0.00136 -0.00158 3.14006 3.14001 -0.00153 -3.13973 0.00251 0.00167 -3.13927 3.14080 -0.00144 -0.00084 3.14010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000015 0.007583 0.002043 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.068486e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 4 24 6 7 20 5 7 8 6 15 16 9 17 18 19 10 11 21 22 23 12 25 13 26 14 27 14 28 1.4125 1.4811 0.9905 1.4958 1.4878 1.0315 1.5614 1.5929 1.5264 1.5575 1.1064 1.1039 1.5332 1.1125 1.1023 1.107 1.42 1.4166 1.1042 1.1042 1.108 1.4107 1.0972 1.4134 1.092 1.4058 1.0938 1.4034 1.094 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 6 7 2 2 2 5 5 7 4 4 4 6 6 15 3 3 3 5 5 9 3 3 3 4 4 18 4 4 10 6 6 6 21 21 22 8 8 12 8 8 13 10 10 14 11 11 14 1 1 12 2 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 11 11 11 12 12 12 13 13 13 14 14 14 24 7 20 20 5 7 8 7 8 8 6 15 16 15 16 16 5 9 17 9 17 17 4 18 19 18 19 19 10 11 11 21 22 23 22 23 23 12 25 25 13 26 26 14 27 27 14 28 28 12 13 13 108.3561 106.423 110.0737 111.6388 110.0714 109.7725 106.2179 102.99 114.0447 113.7569 104.1008 110.6984 110.4821 108.769 114.5983 108.1551 104.0557 112.1167 107.4323 115.1164 109.2449 108.5646 107.9878 110.9243 110.7157 112.4261 107.1591 107.58 119.8276 121.3846 118.7861 110.7102 110.8687 110.8182 108.3323 108.3088 107.6928 121.246 120.1035 118.6504 120.894 118.6091 120.4969 118.0557 121.8358 120.1085 118.4117 121.5507 120.0376 118.5206 118.8731 122.6063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 7 7 7 20 20 20 6 6 6 20 20 20 2 2 2 7 7 7 8 8 8 2 2 2 5 5 5 8 8 8 2 2 5 5 7 7 4 4 4 15 15 15 16 16 16 3 3 3 5 5 5 17 17 17 4 4 11 11 4 4 10 10 8 8 25 25 8 8 26 26 10 10 27 27 11 11 28 2 2 2 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 7 8 5 9 17 5 9 17 4 18 19 4 18 19 6 15 16 6 15 16 6 15 16 3 18 19 3 18 19 3 18 19 10 11 10 11 10 11 3 9 17 3 9 17 3 9 17 21 22 23 21 22 23 21 22 23 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 1 13 1 13 1 12 1 54.52 -58.1645 178.4411 35.9401 160.9739 -79.8293 -85.1921 39.8417 159.0385 -20.2866 -143.8981 96.7409 99.8384 -23.773 -143.1341 -92.4842 150.8009 31.0188 24.5105 -92.2045 148.0135 148.2656 31.5507 -88.2314 113.8665 -123.4358 -5.4404 -3.3398 119.3579 -122.6467 -127.2851 -4.5874 113.408 178.3314 -1.1915 -60.2593 120.2177 57.4709 -122.0521 -37.6542 -160.7478 76.8342 80.3971 -42.6965 -165.1145 -158.4376 78.4688 -43.9492 58.5313 178.7963 -61.6707 177.2195 -62.5155 57.0175 -59.9982 60.2668 179.7998 -179.6623 0.2314 -0.1269 179.7668 179.7218 -0.2858 0.1939 -179.8137 -0.0379 179.9764 -179.9331 0.0811 -0.0937 179.9083 179.914 -0.084 -179.8909 0.1443 0.0951 -179.8697 179.9557 -0.0796 -0.0462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.12220319999994 AuxInfo=1/0/N:9,10,11,12,13,5,7,6,8,14,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28FONCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s3s4;s4;s6;s8;s8;s10;s11;s1s12s13;s5;s5;s6;s7;s7;s3;s9;s9;s9;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.161097 0.000000 7.376568 3.471906 0.000000 5.611826 1.440536 2.476767 0.000000 6.387123 2.439349 2.459173 1.545016 0.000000 7.570875 3.353608 1.504378 2.471193 1.548182 0.000000 6.390786 2.439358 1.492324 1.559345 2.478426 2.416767 0.000000 4.098778 2.350000 3.603337 1.513088 2.560126 3.707127 2.568955 0.000000 8.171162 4.779984 2.510404 3.759547 2.559871 1.526363 3.707283 4.709401 0.000000 3.607086 3.675613 3.829098 2.521283 3.144090 4.055419 3.115706 1.404315 4.681446 0.000000 3.608680 2.613827 4.866461 2.532079 3.624643 4.914328 3.661488 1.403327 5.991620 2.431499 0.000000 2.347296 4.776496 5.190923 3.811069 4.444279 5.428455 4.424005 2.432120 5.937126 1.396133 2.815954 0.000000 2.348261 4.008377 6.005786 3.818630 4.800420 6.104291 4.828472 2.431531 7.027964 2.815085 1.396976 2.458066 0.000000 1.334687 4.868706 6.102288 4.277148 5.094926 6.280409 5.099398 2.764092 6.968963 2.393770 2.393997 1.398403 1.397077 0.000000 5.898305 3.262829 3.080673 2.202538 1.103068 2.209246 3.174923 2.597276 2.616339 2.763773 3.693996 3.921650 4.631981 4.687474 0.000000 6.881526 2.457513 3.345120 2.192608 1.102789 2.211375 3.311845 3.174400 3.131960 3.974163 3.913453 5.168649 5.122103 5.614952 1.750040 0.000000 8.438344 3.453289 2.109170 3.014424 2.193326 1.121380 2.925172 4.433189 2.171840 5.007600 5.483977 6.389781 6.774174 7.122650 3.057563 2.381909 0.000000 5.894725 3.169990 2.166509 2.230049 3.300754 3.308942 1.105135 2.611377 4.382161 2.817279 3.667951 3.954849 4.606443 4.686810 3.747363 4.224136 3.954180 0.000000 7.093878 2.419486 2.119886 2.200503 3.191195 3.020223 1.113035 3.301957 4.430361 4.074402 4.110177 5.314758 5.342893 5.813515 4.067306 3.781027 3.142960 1.768769 0.000000 7.236635 4.251998 1.024853 3.050033 2.983977 2.097841 2.077477 3.842360 2.532805 3.686031 5.196812 4.954217 6.173722 6.036600 3.279761 3.993722 2.917108 2.284482 2.879998 0.000000 9.071665 5.528596 2.756489 4.554741 3.516024 2.177323 4.174338 5.586197 1.098569 5.522137 6.899400 6.784151 7.957825 7.872637 3.686268 4.072574 2.516391 4.801935 4.767350 2.681313 0.000000 8.594362 5.137065 3.463799 4.282062 2.844493 2.175560 4.527234 5.211247 1.096588 5.269672 6.381876 6.467570 7.411971 7.414331 2.796542 3.061003 2.509801 5.288750 5.195700 3.603679 1.765941 0.000000 7.582323 5.128256 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0.51334 0.23276 0.51288 0.23156 2.6518 -1.0307 0.0898 2.8465 -90.4379 -81.4405 -80.2160 -4.4758 2.7091 4.6888 -6.4064 2.5909 3.8155 -4.4758 2.7091 4.6888 -20.7137 -0.8922 20.0241 -10.9647 4.2944 42.9707 -17.6452 -4.8354 8.2922 4.6494 -3432.9752 -611.1955 -449.4035 -88.2509 57.3383 45.9881 -75.7932 38.2525 -70.3295 -607.1854 -589.7426 -164.6880 26.9117 28.0888 2.3823 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 0 181.12220319999994 AuxInfo=1/0/N:9,10,11,12,13,5,7,6,8,14,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28FONCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s3s4;s4;s6;s8;s8;s10;s11;s1s12s13;s5;s5;s6;s7;s7;s3;s9;s9;s9;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.337724 0.000000 7.583320 3.472958 0.000000 5.747268 1.481122 2.492976 0.000000 6.537005 2.493811 2.407249 1.561415 0.000000 7.842561 3.224581 1.495771 2.459453 1.557532 0.000000 6.541820 2.515436 1.487847 1.592933 2.468525 2.389440 0.000000 4.221026 2.405499 3.669356 1.526391 2.590378 3.791400 2.612728 0.000000 8.785342 4.690827 2.512944 3.858942 2.608419 1.533204 3.755707 5.006374 0.000000 3.702430 3.747753 3.942465 2.549973 3.168353 4.253870 3.158133 1.419982 5.183789 0.000000 3.709038 2.686373 4.937268 2.566852 3.693691 4.971166 3.728728 1.416589 6.247212 2.441380 0.000000 2.422312 4.866653 5.322364 3.856887 4.491573 5.650360 4.481599 2.466669 6.507109 1.410675 2.834086 0.000000 2.424682 4.097346 6.103185 3.867433 4.879255 6.213596 4.904323 2.461799 7.390283 2.826255 1.413391 2.464199 0.000000 1.412465 4.969058 6.229349 4.334827 5.168804 6.463185 5.176012 2.808562 7.468963 2.414911 2.419692 1.405817 1.403435 0.000000 6.136329 3.402315 2.807030 2.209830 1.106403 2.181505 2.990415 2.680096 2.731776 2.750345 3.894472 3.978083 4.846478 4.847584 0.000000 6.837892 2.563375 3.389368 2.205218 1.103935 2.252999 3.393837 3.086508 3.081385 3.847109 3.864447 5.035826 5.048488 5.507906 1.789959 0.000000 8.498073 3.064998 2.114710 2.825459 2.192214 1.112496 2.772998 4.314241 2.162048 5.039519 5.301029 6.435169 6.644448 7.093356 3.086530 2.504965 0.000000 6.043502 3.296792 2.144833 2.256620 3.234785 3.288797 1.102334 2.657153 4.481347 2.812960 3.768575 3.979445 4.709879 4.764048 3.457476 4.222834 3.823170 0.000000 7.146394 2.446513 2.145808 2.191687 3.213297 2.963140 1.107039 3.266226 4.394007 4.048392 4.084531 5.291467 5.319993 5.794780 3.940041 3.948866 2.938586 1.782651 0.000000 7.469282 4.261588 1.031509 3.046552 2.817881 2.088175 2.099899 3.910675 2.594902 3.803247 5.282118 5.102978 6.293232 6.186860 2.812267 3.876902 2.958326 2.299729 2.947351 0.000000 9.692374 5.362446 2.770770 4.613035 3.556240 2.183465 4.185065 5.850303 1.104242 6.026342 7.106546 7.369867 8.285190 8.366764 3.761294 4.059698 2.505699 4.885887 4.667196 2.845976 0.000000 9.181889 4.972095 3.470135 4.336248 2.899343 2.185400 4.551520 5.459495 1.104150 5.736704 6.580043 7.013427 7.724983 7.881288 3.052478 2.971555 2.509794 5.360081 5.133340 3.647537 1.790384 0.000000 8.407965 5.187424 2.798490 4.102689 2.858233 2.187670 3.999886 4.979317 1.108002 4.851585 6.300381 6.075371 7.295052 7.168002 2.536137 3.466228 3.094028 4.496448 4.832649 2.466373 1.793243 1.786178 0.000000 7.310937 0.990450 3.308362 2.024520 2.618765 2.912280 2.661189 3.272902 4.351272 4.523476 3.675738 5.735338 5.087304 5.931098 3.679435 2.619386 2.434804 3.632603 2.385960 4.232816 4.893033 4.586486 5.032726 0.000000 4.581360 4.168849 3.390683 2.755148 3.012414 3.812136 2.979485 2.187013 4.528144 1.097188 3.440160 2.162876 3.923386 3.406545 2.395888 3.879289 4.748105 2.591432 4.018975 3.010629 5.308744 5.190168 4.048777 4.772757 0.000000 4.600635 2.254491 5.193619 2.755992 3.911617 5.104406 3.960356 2.163463 6.468308 3.425693 1.091989 3.925978 2.180973 3.417151 4.369635 3.886151 5.204350 4.212732 4.059644 5.721293 7.286092 6.716970 6.698087 3.197695 4.336493 0.000000 2.645426 5.869045 5.864036 4.743090 5.212181 6.265264 5.190057 3.466285 6.944148 2.194168 3.927722 1.093842 3.446578 2.171542 4.532631 5.817716 7.148677 4.572763 6.069206 5.464691 7.773893 7.487796 6.358008 6.694974 2.513949 5.019672 0.000000 2.648992 4.724135 7.077171 4.758474 5.793025 7.142269 5.824248 3.460442 8.355563 3.920040 2.193769 3.446588 1.093987 2.168761 5.833187 5.836998 7.478165 5.664050 6.113468 7.330072 9.254475 8.632318 8.313486 5.699880 5.017085 2.540013 4.334993 0.000000 1.6165237 0.3405586 0.3123486 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= 165 165 165 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5861 LenP2D= 20051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.39D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -656.276758336602 -656.342294103960 -0.065535767358 -656.511382756040 -0.169088652080 -656.523603028532 -0.012220272493 -656.533203298714 -0.009600270182 -656.534252355470 -0.001049056756 -656.534280623468 -0.000028267999 -656.534284309588 -0.000003686120 -656.534343941355 -0.000059631766 -656.534344103731 -0.000000162376 -656.534344169264 -0.000000065533 -656.534344300314 -0.000000131050 -656.534344305943 -0.000000005629 -656.534344306105 -0.000000000163 -656.534344306124 -0.000000000019 -656.534344306115 0.000000000009 -656.534344306 16 6.539238262931e+02 -3.333241744835e+03 1.123371620359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04329119e+00 -4.05498291e-01 3.53202933e-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 28 9 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.058401904 -0.016108557 -0.009190257 -0.009930560 0.017738089 0.018215732 -0.008957103 -0.005636646 0.000643423 -0.000566221 0.002085430 0.001431532 0.001536208 -0.008351692 0.000228515 0.009198733 0.006729013 -0.000258507 0.012307976 0.006726874 -0.010707010 0.007033424 0.001685954 0.001443367 0.009754062 0.001006397 -0.000263393 0.003761382 -0.001563651 -0.001961419 0.002183937 0.008540461 0.008657602 0.001148088 -0.002601409 -0.003224079 -0.001328825 0.000918121 0.001040603 0.036111572 0.010385149 0.006171922 0.000549206 -0.001233768 -0.004977915 -0.001032692 0.002464383 0.001146239 -0.004028228 -0.005395761 -0.001397741 0.001890694 -0.002506306 -0.000232983 -0.004978355 -0.001926050 0.003935556 0.001352329 -0.005069242 -0.003964408 0.004150443 0.000998580 -0.002638330 0.000835940 -0.002083299 0.005067145 -0.007647312 -0.002004269 -0.003290419 0.008809397 0.002045461 0.000682270 0.003378916 -0.002159681 -0.002437213 0.000947982 -0.002242744 -0.002622494 -0.003675199 -0.002270854 -0.001919369 -0.004403891 -0.000169983 0.000421630 0.058401904 0.009383408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.546828325043 -656.546858787489 -0.000030462445 -656.546858824528 -0.000000037039 -656.546858934380 -0.000000109852 -656.546858955402 -0.000000021022 -656.546858957159 -0.000000001757 -656.546858957255 -0.000000000096 -656.546858957290 -0.000000000035 -656.546858957 8 6.533114487589e+02 -3.307215896477e+03 1.110692296569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.267660 -18.765839 -13.989502 -9.985948 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145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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|28 H 1S|2S 1.13098 0.86133 1.02524 0.91685 1.11251 1.39623 1.40785 0.35702 0.49981 0.50261 1.13235 0.85942 0.94323 0.92763 1.07161 1.18760 1.17880 0.31213 0.43597 0.42943 1.15945 0.83087 0.84454 0.75286 1.07079 1.00816 0.94101 0.28362 0.19082 0.15258 1.17452 0.81377 0.74126 0.54614 0.90748 0.79378 0.78962 0.06935 0.00525 -0.02221 1.17432 0.81411 0.72560 0.64128 0.85698 0.87927 0.92348 0.08958 0.13967 0.30448 1.17441 0.81414 0.73353 0.54254 0.88727 0.88360 0.80375 0.05142 0.14172 0.06407 1.17437 0.81414 0.73191 0.67226 0.83015 0.89793 0.89554 0.14514 0.19814 0.19356 1.17437 0.81386 0.75208 0.45177 0.89745 0.84005 0.85422 -0.17402 0.02296 -0.01901 1.17423 0.81432 0.72491 0.69471 0.91114 0.88107 0.92253 0.19752 0.16515 0.23596 1.17437 0.81402 0.74904 0.54807 0.91985 0.84085 0.85662 0.10270 0.18117 0.17788 1.17439 0.81402 0.75257 0.56306 0.90433 0.84420 0.86219 0.00762 0.22754 0.22221 1.17434 0.81413 0.74891 0.54510 0.91227 0.85407 0.86669 0.06723 0.21311 0.19407 1.17435 0.81413 0.74930 0.54610 0.93651 0.83882 0.85522 0.11033 0.16984 0.16196 1.17454 0.81399 0.78105 0.32959 0.68562 0.88775 0.90922 0.00718 0.06610 0.02885 0.51292 0.26711 0.50997 0.23400 0.51850 0.27657 0.51549 0.24435 0.51263 0.24689 0.50613 0.24420 0.50873 0.25096 0.50944 0.26659 0.50942 0.28871 0.48844 0.17266 0.51676 0.25789 0.51007 0.19427 0.51032 0.23717 0.51001 0.23686 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 F O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.210439 -0.478157 -0.234695 0.181037 -0.548768 -0.096441 -0.553135 0.386258 -0.721532 -0.364567 -0.372118 -0.389917 -0.356560 0.316103 0.219964 0.256027 0.204925 0.240158 0.240477 0.249668 0.240311 0.223973 0.201871 0.338904 0.225348 0.295667 0.252514 0.253123 0.00000 1.27066580e+00 -4.83365455e-01 -1.95345877e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2297 -1.2286 -0.0497 3.4559 -91.9896 -81.9375 -80.8226 -4.6662 2.7848 4.9224 -7.0730 2.9791 4.0939 -4.6662 2.7848 4.9224 13.4256 -4.4094 19.6717 -10.5334 3.5524 43.8024 -18.8750 -7.3779 6.2602 2.2158 -3783.1277 -552.7888 -454.9281 -38.9102 61.5168 78.9328 -68.6252 43.7706 -59.8310 -641.8800 -641.5782 -155.3152 34.2034 22.1292 10.6057 0 -656.546859 7.66E-9 3.945E-5 -5.2586326,2.21489,3.0437426,-3.4692191,2.0704616,3.6596938 C01 [X(C11H14F1N1O1)] 1.2706658 -0.4833655 -0.0195346 @ 0.000041308 0.000024789 0.000004291 0.000072006 -0.000047611 -0.000078862 -0.000106565 -0.000038164 0.000080192 -0.000057794 0.000078761 0.000058497 -0.000033058 0.000012598 0.000069720 0.000085024 -0.000031264 -0.000135669 0.000121093 -0.000118424 -0.000039101 0.000007196 -0.000007548 -0.000016568 -0.000053922 0.000018157 0.000035696 0.000025607 0.000012966 0.000002151 0.000016767 0.000004857 0.000010480 -0.000043442 -0.000006365 -0.000003712 -0.000039130 0.000019518 0.000009974 -0.000024832 -0.000002481 -0.000013154 -0.000003388 -0.000018340 -0.000009935 0.000002107 -0.000005987 -0.000013063 0.000007232 0.000020756 0.000041507 -0.000002897 0.000024466 -0.000004917 -0.000008644 0.000033229 -0.000008060 0.000011792 0.000015546 -0.000003785 0.000000278 -0.000025913 0.000005036 -0.000009145 -0.000002374 0.000004396 0.000003249 -0.000012020 0.000010086 -0.000031954 0.000000212 0.000000910 0.000002407 0.000009848 0.000009734 0.000005633 0.000012676 -0.000015054 -0.000000900 0.000010890 0.000010392 0.000013975 0.000017222 -0.000011182 181.12220319999994 AuxInfo=1/0/N:9,10,11,12,13,5,7,6,8,14,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28FONCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s3s4;s4;s6;s8;s8;s10;s11;s1s12s13;s5;s5;s6;s7;s7;s3;s9;s9;s9;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000200855 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.12220319999994 0 1 AuxInfo=1/0/N:9,10,11,12,13,5,7,6,8,14,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28FONCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s3s4;s4;s6;s8;s8;s10;s11;s1s12s13;s5;s5;s6;s7;s7;s3;s9;s9;s9;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22894.inp" -scrdir="/scratch/" chk=000200855-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200855 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 19 16 14 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 18.9984033 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000359 0.000074 0.096871 0.032569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.517516e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 886.6653078301 168 392 168 52 52 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 28 28 28 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 0 181.12220319999994 AuxInfo=1/0/N:9,10,11,12,13,5,7,6,8,14,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28FONCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s3s4;s4;s6;s8;s8;s10;s11;s1s12s13;s5;s5;s6;s7;s7;s3;s9;s9;s9;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.337724 0.000000 7.583320 3.472958 0.000000 5.747268 1.481122 2.492976 0.000000 6.537005 2.493811 2.407249 1.561415 0.000000 7.842561 3.224580 1.495771 2.459453 1.557532 0.000000 6.541820 2.515435 1.487848 1.592932 2.468526 2.389440 0.000000 4.221026 2.405498 3.669356 1.526392 2.590379 3.791400 2.612728 0.000000 8.785341 4.690826 2.512944 3.858942 2.608418 1.533204 3.755707 5.006374 0.000000 3.702430 3.747753 3.942465 2.549974 3.168354 4.253870 3.158132 1.419982 5.183788 0.000000 3.709038 2.686373 4.937268 2.566852 3.693692 4.971165 3.728728 1.416589 6.247212 2.441381 0.000000 2.422312 4.866653 5.322364 3.856888 4.491574 5.650361 4.481599 2.466669 6.507110 1.410675 2.834086 0.000000 2.424682 4.097346 6.103185 3.867433 4.879256 6.213596 4.904322 2.461799 7.390283 2.826255 1.413390 2.464199 0.000000 1.412465 4.969058 6.229349 4.334827 5.168805 6.463185 5.176012 2.808563 7.468963 2.414912 2.419692 1.405818 1.403435 0.000000 6.136329 3.402314 2.807029 2.209830 1.106403 2.181505 2.990415 2.680095 2.731776 2.750345 3.894471 3.978083 4.846478 4.847584 0.000000 6.837892 2.563375 3.389368 2.205218 1.103934 2.252998 3.393837 3.086508 3.081384 3.847109 3.864447 5.035826 5.048488 5.507906 1.789958 0.000000 8.498072 3.064998 2.114710 2.825459 2.192214 1.112495 2.772998 4.314241 2.162047 5.039519 5.301029 6.435169 6.644448 7.093356 3.086530 2.504965 0.000000 6.043502 3.296791 2.144833 2.256620 3.234786 3.288798 1.102335 2.657153 4.481347 2.812959 3.768575 3.979444 4.709878 4.764048 3.457475 4.222834 3.823170 0.000000 7.146394 2.446512 2.145808 2.191687 3.213298 2.963140 1.107040 3.266226 4.394007 4.048392 4.084531 5.291467 5.319993 5.794780 3.940041 3.948866 2.938587 1.782652 0.000000 7.469282 4.261587 1.031508 3.046552 2.817882 2.088175 2.099899 3.910675 2.594902 3.803247 5.282119 5.102978 6.293231 6.186860 2.812267 3.876901 2.958326 2.299729 2.947351 0.000000 9.692373 5.362446 2.770770 4.613035 3.556240 2.183465 4.185066 5.850303 1.104243 6.026341 7.106547 7.369867 8.285190 8.366764 3.761295 4.059698 2.505700 4.885887 4.667197 2.845976 0.000000 9.181889 4.972095 3.470136 4.336249 2.899343 2.185400 4.551521 5.459496 1.104151 5.736704 6.580043 7.013428 7.724983 7.881288 3.052479 2.971555 2.509794 5.360082 5.133341 3.647537 1.790384 0.000000 8.407965 5.187424 2.798489 4.102689 2.858233 2.187670 3.999886 4.979317 1.108002 4.851585 6.300381 6.075371 7.295052 7.168002 2.536137 3.466228 3.094028 4.496448 4.832650 2.466373 1.793242 1.786178 0.000000 7.310936 0.990450 3.308362 2.024520 2.618765 2.912280 2.661189 3.272901 4.351273 4.523476 3.675737 5.735338 5.087303 5.931098 3.679435 2.619387 2.434804 3.632603 2.385960 4.232816 4.893034 4.586487 5.032726 0.000000 4.581359 4.168849 3.390683 2.755148 3.012415 3.812137 2.979485 2.187014 4.528144 1.097187 3.440160 2.162875 3.923386 3.406545 2.395888 3.879289 4.748106 2.591431 4.018975 3.010629 5.308744 5.190169 4.048778 4.772757 0.000000 4.600634 2.254492 5.193619 2.755993 3.911618 5.104406 3.960356 2.163463 6.468308 3.425693 1.091989 3.925978 2.180973 3.417151 4.369635 3.886151 5.204351 4.212732 4.059645 5.721293 7.286093 6.716970 6.698088 3.197695 4.336493 0.000000 2.645426 5.869046 5.864036 4.743091 5.212182 6.265265 5.190057 3.466286 6.944148 2.194169 3.927722 1.093842 3.446578 2.171543 4.532631 5.817716 7.148678 4.572763 6.069206 5.464691 7.773893 7.487797 6.358008 6.694975 2.513949 5.019672 0.000000 2.648992 4.724135 7.077170 4.758474 5.793025 7.142268 5.824247 3.460441 8.355562 3.920040 2.193768 3.446588 1.093987 2.168761 5.833186 5.836998 7.478164 5.664049 6.113467 7.330072 9.254475 8.632318 8.313485 5.699880 5.017084 2.540012 4.334993 0.000000 C11H14FNO 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 0 181.12220319999994 AuxInfo=1/0/N:9,10,11,12,13,5,7,6,8,14,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28FONCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s3s4;s4;s6;s8;s8;s10;s11;s1s12s13;s5;s5;s6;s7;s7;s3;s9;s9;s9;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6165237 0.3405586 0.3123486 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= 6328 NPrTT= 32214 LenC2= 5861 LenP2D= 20051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.39D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -656.302904511843 -656.362078863622 -0.059174351779 -656.525354126873 -0.163275263250 -656.538367691707 -0.013013564835 -656.545640018006 -0.007272326299 -656.546786259449 -0.001146241443 -656.546820294353 -0.000034034904 -656.546823704054 -0.000003409701 -656.546856017087 -0.000032313033 -656.546856104737 -0.000000087650 -656.546856187513 -0.000000082776 -656.546856285200 -0.000000097687 -656.546856289723 -0.000000004522 -656.546856289861 -0.000000000138 -656.546856289890 -0.000000000029 -656.546856289906 -0.000000000015 -656.546856290 16 6.533114941130e+02 -3.307216147572e+03 1.110692489339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191916. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.59D+02 7.94D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 7.57D+01 2.62D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 4.47D-01 6.53D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.71D-04 1.31D-03. 51 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 2.59D-08 2.20D-05. 4 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 5.69D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 1.30D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 393 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.685 1.265 121.282 -0.687 -5.170 83.830 277.975 -3.625 242.216 -8.066 -19.216 133.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1256.600S Sat Nov 4 17:00:38 2017 -24.26766 -18.76584 -13.98951 -9.98595 -9.97090 -9.93983 -9.92498 -9.92057 -9.91876 -9.91795 -9.91462 -9.90916 -9.90226 -9.89796 -1.09492 -0.93778 -0.84503 -0.78945 -0.71276 -0.69869 -0.68821 -0.65899 -0.61271 -0.57253 -0.56165 -0.53669 -0.52008 -0.47969 -0.46114 -0.44907 -0.43112 -0.42054 -0.40703 -0.40230 -0.39803 -0.38511 -0.38494 -0.36395 -0.36100 -0.34828 -0.33893 -0.33453 -0.32363 -0.31637 -0.30702 -0.30611 -0.29761 -0.27962 -0.23677 -0.22832 -0.21931 -0.18100 -0.04823 -0.03752 0.03088 0.04501 0.05696 0.06822 0.08352 0.09158 0.10512 0.11305 0.12265 0.12793 0.13335 0.14101 0.14514 0.15131 0.15643 0.16311 0.16920 0.17516 0.17857 0.19620 0.20223 0.20940 0.21687 0.23178 0.24253 0.26732 0.27266 0.27579 0.27879 0.28866 0.29984 0.30584 0.31304 0.32429 0.33070 0.33470 0.34913 0.35889 0.36081 0.36641 0.38043 0.38979 0.39622 0.40150 0.40627 0.42638 0.42854 0.43475 0.44041 0.45940 0.46364 0.48283 0.50726 0.51786 0.52005 0.53568 0.55383 0.58304 0.60026 0.62138 0.63375 0.65849 0.66907 0.71446 0.74740 0.75525 0.79504 0.81343 0.84054 0.86688 0.89344 0.90097 0.90664 0.91312 0.92736 0.95541 0.96226 0.98705 1.00787 1.02046 1.03879 1.04817 1.05388 1.06813 1.08555 1.10160 1.11887 1.12431 1.15766 1.17165 1.20489 1.23984 1.28372 1.29900 1.38090 1.42365 1.48442 1.56075 1.77821 1.93604 22.29769 22.48315 22.53268 22.56434 22.58844 22.60931 22.63320 22.65689 22.68669 22.69887 22.77196 31.50511 41.55340 52.99580 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 F O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.210448 -0.478144 -0.234646 0.180918 -0.548715 -0.096300 -0.553171 0.386479 -0.721696 -0.364706 -0.372224 -0.389896 -0.356617 0.316089 0.219981 0.255994 0.204905 0.240171 0.240505 0.249651 0.240330 0.223999 0.201898 0.338909 0.225381 0.295697 0.252515 0.253140 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 F O N C C C C C C C C C C C -0.210448 -0.139234 0.015005 0.180918 -0.072740 0.108605 -0.072495 0.386479 -0.055469 -0.139324 -0.076528 -0.137380 -0.103477 0.316089 0.00000 -1.28342886e+00 -3.55871834e-01 -2.74121736e-01 1.69685414e+02 1.26471246e+00 1.21281992e+02 -6.87417315e-01 -5.16958034e+00 8.38296908e+01 -18.6578 -3.0680 0.0006 0.0008 0.0008 7.6148 31.4446 37.5272 81.6319 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6454 37.2367 81.6153 131.6007 191.1238 211.5351 233.2677 267.0382 283.9757 293.5220 344.8926 368.7174 392.0131 412.6696 432.2190 467.4618 472.1570 541.1780 561.2331 600.7522 629.0585 670.0668 725.3112 743.4242 787.8041 815.3903 824.2770 837.4272 862.5958 885.9734 902.3478 940.6904 959.2649 975.0050 995.1298 1007.0181 1025.1449 1078.2226 1083.8427 1104.6420 1126.8681 1132.9128 1153.7830 1156.4614 1185.4780 1198.6455 1228.3984 1251.0308 1287.8218 1303.0680 1311.5082 1340.9881 1352.2660 1379.2981 1389.3142 1402.2844 1421.9310 1448.7513 1472.6395 1473.9747 1477.1211 1494.9061 1600.2289 1613.8066 2937.4208 2974.7404 2990.7726 3001.3432 3067.9694 3076.3830 3077.8496 3092.2145 3118.8362 3165.4181 3171.3872 3190.5286 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