Gaussian 09 GINC-KIMIK2029 CBGUSER 000249693 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 259.21240319999987 0 1 AuxInfo=1/0/N:20,14,15,12,13,21,18,10,11,8,9,19,7,16,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s7;s1s16;s16;s17;s18;s19s20;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15168.inp" -scrdir="/scratch/" chk=000249693.chk nprocshared=4 mem=7GB #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 000249693 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 19 12 12 12 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 18.9984033 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 17 3 4 7 5 8 6 9 6 10 11 16 22 12 23 13 24 14 25 15 26 14 27 15 28 29 30 17 18 19 20 31 21 32 21 33 34 1.3339 1.4893 1.4862 1.3399 1.4338 1.3843 1.4364 1.3841 1.4723 1.3842 1.3837 1.4687 1.0964 1.4096 1.0874 1.4099 1.0889 1.4091 1.087 1.4092 1.0869 1.3927 1.089 1.392 1.0891 1.0891 1.0889 1.4057 1.4044 1.3971 1.3976 1.0909 1.3976 1.0891 1.3994 1.0892 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 16 3 3 12 4 4 13 5 5 14 6 6 15 8 8 14 9 9 15 10 10 12 11 11 13 7 7 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 7 7 5 8 8 6 9 9 6 10 10 5 11 11 16 22 22 12 23 23 13 24 24 14 25 25 15 26 26 14 27 27 15 28 28 12 29 29 13 30 30 17 18 18 16 19 19 20 31 31 21 32 32 21 33 33 20 34 34 105.3153 124.8026 129.8812 109.2881 130.3461 120.3652 109.1161 130.8946 119.9849 108.0198 120.8075 131.172 108.2507 121.0051 130.7419 125.7678 120.4994 113.7324 118.544 121.3588 120.0971 118.746 121.3708 119.8823 118.3752 121.2058 120.419 118.4004 121.1929 120.4064 120.9876 119.1065 119.9059 121.0605 119.0178 119.9216 120.9202 119.166 119.9137 120.7987 119.2037 119.9973 121.6703 120.867 117.4331 118.8178 118.1823 122.9998 120.5718 119.2659 120.1622 118.1579 121.0067 120.8353 120.5273 119.6562 119.8166 120.3087 119.6912 120.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 10 10 3 3 6 6 4 4 5 5 2 2 22 22 3 3 23 23 4 4 24 24 5 5 25 25 6 6 26 26 8 8 27 27 9 9 28 28 7 7 18 18 7 7 17 17 1 1 16 16 16 16 31 31 17 17 32 32 18 18 33 33 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 8 5 8 6 9 6 9 16 22 16 22 6 10 6 10 12 23 12 23 5 11 5 11 13 24 13 24 4 11 4 11 14 25 14 25 15 26 15 26 17 18 17 18 14 27 14 27 15 28 15 28 12 29 12 29 13 30 13 30 10 29 10 29 11 30 11 30 1 19 1 19 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 -0.9965 179.2923 178.6693 -1.042 0.9465 -178.2699 -178.6958 2.0877 -177.7326 2.0082 1.8472 -178.412 0.6808 -179.5869 -179.5742 0.1581 179.5787 -0.5492 -0.1055 179.7666 -0.5592 179.9356 178.757 -0.7482 179.8397 0.2016 0.6945 -178.9436 -0.0758 179.3645 -179.7703 -0.3301 -0.083 179.9869 179.5788 -0.3512 0.269 -179.9003 -179.1108 0.7199 -107.3477 74.6804 72.8962 -105.0757 -0.016 179.9405 -179.8898 0.0667 -0.195 179.9345 179.4487 -0.4219 -0.0391 -179.9683 179.8915 -0.0377 0.2385 -179.9715 -179.5936 0.1964 0.0905 -179.9808 -179.8656 0.063 -0.2828 179.9289 179.5866 -0.2017 1.6513 -178.4761 179.69 -0.4375 178.2615 -1.8638 0.2062 -179.9191 -179.7403 0.1664 0.3864 -179.7069 0.0591 -179.8979 -179.8144 0.2285 -0.1004 179.8423 179.9927 -0.0646 -0.115 179.9425 179.842 -0.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 10353 LenP2D= 33900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.28D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00557 0.01147 0.01502 0.01631 0.01681 0.01752 0.01785 0.01827 0.01966 0.02033 0.02034 0.02047 0.02070 0.02076 0.02083 0.02085 0.02086 0.02089 0.02106 0.02107 0.02118 0.02123 0.02125 0.02137 0.02157 0.02165 0.02181 0.02189 0.02218 0.02268 0.04500 0.14926 0.15834 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16005 0.16009 0.16014 0.16035 0.16469 0.20285 0.21976 0.22000 0.22010 0.22569 0.22623 0.22833 0.23302 0.24472 0.24530 0.24827 0.25005 0.25037 0.25087 0.30443 0.32122 0.33539 0.34177 0.34615 0.34848 0.34894 0.34906 0.34919 0.34923 0.34929 0.34938 0.34964 0.35068 0.35130 0.35166 0.35178 0.35509 0.36502 0.38378 0.39593 0.41217 0.41429 0.41677 0.42534 0.43294 0.44713 0.44939 0.45669 0.45785 0.46117 0.46252 0.46971 0.46997 0.47973 0.50269 0.51267 0.61233 RFO step: Lambda=-4.50862621D-08. 1 2 0.00035372 0.00000012 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.67130 2.82036 2.82301 2.60305 2.70325 2.66400 2.71697 2.66995 2.78678 2.66258 2.66180 2.77816 2.07619 2.67540 2.07081 2.67551 2.06513 2.67530 2.07036 2.67399 2.07040 2.68025 2.07034 2.67780 2.07038 2.07055 2.07067 2.68316 2.69639 2.64843 2.66413 2.06735 2.67111 2.06691 2.67630 2.06908 2.06873 1.84143 2.13542 2.30579 1.90702 2.27858 2.09717 1.89384 2.30463 2.08179 1.88531 2.10878 2.28905 1.89639 2.11409 2.27199 2.27495 2.02463 1.98341 2.07714 2.11712 2.08892 2.08447 2.11472 2.08380 2.07264 2.11281 2.09774 2.07601 2.10831 2.09876 2.10611 2.08949 2.08758 2.10926 2.08548 2.08844 2.10449 2.09173 2.08697 2.09991 2.09315 2.09003 2.09434 2.16531 2.01874 2.05808 2.05514 2.16994 2.12105 2.06867 2.09263 2.06438 2.08985 2.12895 2.10163 2.08754 2.09393 2.09007 2.09012 2.10292 -0.03786 3.13523 3.13528 0.02518 0.02714 -3.02932 3.13280 0.07634 -2.96779 0.15055 0.21479 -2.95005 0.03421 -3.11622 -3.13506 -0.00231 3.11603 -0.02499 0.00882 -3.13219 -0.00719 -3.11197 3.06194 -0.04284 3.08247 -0.03771 0.03345 -3.08672 -0.01678 3.08357 3.13489 -0.04794 -0.00415 3.13848 3.12627 -0.01428 0.01846 -3.13863 -3.07748 0.04862 -2.60892 0.64235 0.55548 -2.47644 -0.00899 3.13502 3.13203 -0.00714 -0.00089 -3.13925 3.11967 -0.01869 0.00402 -3.13888 -3.13860 0.00168 0.01476 3.14104 -3.11143 0.01485 0.00257 -3.13772 -3.14144 0.00146 -0.02382 3.13305 3.11453 -0.01178 0.07117 -3.07659 3.11200 -0.03576 3.06369 -0.03404 0.02746 -3.07027 -3.12946 0.01056 0.01829 -3.12487 -0.00313 -3.13077 3.09401 -0.03364 0.00864 3.13790 -3.13134 -0.00208 -0.01584 3.13818 3.11176 -0.01741 -0.00008 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 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 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 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0.00062 0.00019 -0.00013 -0.00056 -0.00047 0.00001 0.00039 0.00087 0.00084 0.00048 -0.00014 -0.00050 -0.00053 -0.00032 -0.00016 0.00006 0.00050 0.00011 0.00004 -0.00035 0.00016 0.00033 -0.00025 -0.00008 -0.00052 -0.00039 0.00000 0.00013 0.00023 0.00004 -0.00001 -0.00021 -0.00008 -0.00024 0.00020 0.00004 0.00008 0.00005 0.00030 0.00027 -0.00041 -0.00029 -0.00006 0.00005 -0.00011 -0.00019 0.00027 0.00019 0.00008 0.00020 -0.00005 0.00006 0.00001 -0.00003 0.00017 0.00013 0.00000 -0.00006 0.00003 -0.00003 0.00009 0.00012 0.00017 0.00020 -0.00008 -0.00002 -0.00020 -0.00014 -0.00002 0.00008 -0.00013 -0.00003 -0.00003 -0.00016 0.00009 -0.00004 0.00015 0.00005 0.00005 -0.00005 -0.00017 0.00001 -0.00004 0.00015 -0.00013 -0.00006 -0.00003 0.00003 0.00019 0.00012 0.00000 -0.00006 2.67109 2.82028 2.82304 2.60311 2.70323 2.66405 2.71692 2.67003 2.78678 2.66263 2.66187 2.77815 2.07618 2.67533 2.07081 2.67542 2.06513 2.67523 2.07035 2.67392 2.07040 2.68032 2.07033 2.67788 2.07038 2.07055 2.07066 2.68322 2.69636 2.64846 2.66412 2.06734 2.67108 2.06692 2.67628 2.06908 2.06874 1.84145 2.13544 2.30577 1.90702 2.27861 2.09715 1.89384 2.30457 2.08181 1.88533 2.10877 2.28904 1.89638 2.11407 2.27201 2.27497 2.02456 1.98344 2.07715 2.11707 2.08896 2.08446 2.11462 2.08391 2.07265 2.11276 2.09778 2.07600 2.10829 2.09879 2.10611 2.08954 2.08753 2.10925 2.08556 2.08838 2.10449 2.09178 2.08691 2.09993 2.09319 2.08996 2.09426 2.16534 2.01879 2.05814 2.05518 2.16984 2.12106 2.06866 2.09264 2.06443 2.08982 2.12893 2.10161 2.08755 2.09394 2.09009 2.09008 2.10295 -0.03725 3.13542 3.13515 0.02462 0.02667 -3.02931 3.13319 0.07721 -2.96696 0.15104 0.21465 -2.95055 0.03368 -3.11654 -3.13522 -0.00225 3.11653 -0.02487 0.00886 -3.13254 -0.00704 -3.11164 3.06169 -0.04292 3.08195 -0.03810 0.03345 -3.08659 -0.01655 3.08360 3.13488 -0.04815 -0.00423 3.13824 3.12647 -0.01424 0.01853 -3.13857 -3.07719 0.04889 -2.60933 0.64205 0.55542 -2.47638 -0.00910 3.13483 3.13231 -0.00695 -0.00081 -3.13905 3.11962 -0.01862 0.00403 -3.13890 -3.13844 0.00182 0.01475 3.14098 -3.11141 0.01482 0.00266 -3.13760 -3.14127 0.00166 -0.02390 3.13303 3.11433 -0.01192 0.07116 -3.07650 3.11187 -0.03579 3.06366 -0.03420 0.02755 -3.07031 -3.12931 0.01061 0.01834 -3.12492 -0.00330 -3.13076 3.09397 -0.03349 0.00852 3.13784 -3.13137 -0.00205 -0.01565 3.13830 3.11176 -0.01747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000010 0.001394 0.000354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.171993e-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 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 17 3 4 7 5 8 6 9 6 10 11 16 22 12 23 13 24 14 25 15 26 14 27 15 28 29 30 17 18 19 20 31 21 32 21 33 34 1.4136 1.4925 1.4939 1.3775 1.4305 1.4097 1.4378 1.4129 1.4747 1.409 1.4086 1.4701 1.0987 1.4158 1.0958 1.4158 1.0928 1.4157 1.0956 1.415 1.0956 1.4183 1.0956 1.417 1.0956 1.0957 1.0957 1.4199 1.4269 1.4015 1.4098 1.094 1.4135 1.0938 1.4162 1.0949 1.0947 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 16 3 3 12 4 4 13 5 5 14 6 6 15 8 8 14 9 9 15 10 10 12 11 11 13 7 7 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 7 7 5 8 8 6 9 9 6 10 10 5 11 11 16 22 22 12 23 23 13 24 24 14 25 25 15 26 26 14 27 27 15 28 28 12 29 29 13 30 30 17 18 18 16 19 19 20 31 31 21 32 32 21 33 33 20 34 34 105.5062 122.3503 132.1121 109.2645 130.5532 120.1587 108.5092 132.0454 119.2777 108.0202 120.8243 131.1531 108.655 121.1286 130.1753 130.3449 116.0026 113.641 119.0114 121.3021 119.6865 119.4313 121.1647 119.3927 118.7533 121.055 120.1917 118.9466 120.7973 120.2501 120.6713 119.7191 119.6095 120.8517 119.4892 119.6589 120.5786 119.847 119.5743 120.3157 119.9285 119.75 119.997 124.0633 115.6654 117.9195 117.751 124.3286 121.5274 118.5261 119.8988 118.2805 119.7398 121.9796 120.4145 119.6074 119.9733 119.7524 119.7553 120.4884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 10 10 3 3 6 6 4 4 5 5 2 2 22 22 3 3 23 23 4 4 24 24 5 5 25 25 6 6 26 26 8 8 27 27 9 9 28 28 7 7 18 18 7 7 17 17 1 1 16 16 16 16 31 31 17 17 32 32 18 18 33 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 8 5 8 6 9 6 9 16 22 16 22 6 10 6 10 12 23 12 23 5 11 5 11 13 24 13 24 4 11 4 11 14 25 14 25 15 26 15 26 17 18 17 18 14 27 14 27 15 28 15 28 12 29 12 29 13 30 13 30 10 29 10 29 11 30 11 30 1 19 1 19 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 -2.1695 179.6352 179.6383 1.4429 1.5549 -173.5672 179.4961 4.3741 -170.042 8.626 12.3065 -169.0255 1.9602 -178.5464 -179.6256 -0.1322 178.5352 -1.4318 0.5056 -179.4614 -0.4121 -178.3029 175.4363 -2.4545 176.6125 -2.1605 1.9167 -176.8563 -0.9615 176.6753 179.6162 -2.7469 -0.2379 179.8218 179.1223 -0.818 1.0574 -179.8301 -176.3268 2.7857 -149.4799 36.8038 31.8269 -141.8894 -0.5152 179.6233 179.4524 -0.4092 -0.051 -179.8656 178.744 -1.0706 0.2304 -179.8444 -179.8288 0.0964 0.8455 179.9682 -178.2721 0.8507 0.1473 -179.7782 -179.991 0.0835 -1.3651 179.5106 178.4492 -0.6751 4.0779 -176.2755 178.3044 -2.049 175.5367 -1.9501 1.5734 -175.9133 -179.3048 0.6051 1.0481 -179.042 -0.1791 -179.3801 177.2737 -1.9273 0.4951 179.7883 -179.4127 -0.1194 -0.9076 179.8045 178.2904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.21240319999987 AuxInfo=1/0/N:20,14,15,12,13,21,18,10,11,8,9,19,7,16,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s7;s1s16;s16;s17;s18;s19s20;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.693248 0.000000 4.789120 1.489331 0.000000 4.361968 1.486230 2.365647 0.000000 5.789452 2.384250 1.433809 2.356990 0.000000 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3.924559 2.173004 3.441685 3.737537 5.379045 2.320351 6.893888 6.076589 7.431032 4.309584 8.029558 5.845830 0.000000 2.619681 5.928375 7.149612 6.641928 8.293182 8.025166 4.666018 7.517824 6.459115 9.579452 9.059269 8.914971 7.704646 9.847031 8.912130 3.469503 2.163631 3.924764 1.093761 3.452534 2.198149 4.744688 6.897646 5.542811 10.473560 10.092951 9.388119 7.860719 10.907482 9.861160 5.017731 0.000000 5.288362 5.338522 6.740420 5.289301 7.378310 6.607267 4.725311 7.637841 4.626097 8.733351 7.239810 8.954254 5.491114 9.437941 6.744206 3.460348 3.875040 2.170622 3.439907 1.094911 2.180355 5.514204 7.485426 3.745707 9.357801 8.289628 9.728958 5.417294 10.504117 7.508380 2.496273 4.363280 0.000000 4.581601 6.460132 7.866178 6.762720 8.779371 8.190196 5.434310 8.528084 6.206055 10.150681 8.993159 9.934668 7.232709 10.664546 8.562291 3.967613 3.411900 3.445741 2.175386 2.185720 1.094727 5.908621 8.106712 5.174131 10.912754 10.074377 10.564927 7.141932 11.752773 9.384845 4.347464 2.536176 2.518732 0.000000 0.4866408 0.2126285 0.1555631 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= 230 230 230 230 230 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 10248 LenP2D= 33426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.10D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -868.365892910046 -868.455084815962 -0.089191905915 -868.574862228048 -0.119777412086 -868.205864686665 0.368997541383 -868.587075416034 -0.381210729370 -868.627313933344 -0.040238517310 -868.627909701242 -0.000595767898 -868.627968845423 -0.000059144181 -868.627970996778 -0.000002151355 -868.628022903375 -0.000051906597 -868.628023081946 -0.000000178571 -868.628023129357 -0.000000047412 -868.628023286680 -0.000000157323 -868.628023294698 -0.000000008018 -868.628023295760 -0.000000001061 -868.628023295790 -0.000000000030 -868.628023295806 -0.000000000016 -868.628023296 17 8.651564922208e+02 -4.977954793739e+03 1.766634326573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.38892075e-01 1.93652833e-01 5.24484677e-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 9 6 6 6 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 -0.023390081 -0.019985949 -0.050270026 -0.026118327 0.013627618 0.000823595 0.005613758 0.014606214 0.000829129 -0.010756973 -0.010810992 0.000330496 0.018380130 0.000522939 -0.000050877 0.004403931 -0.018393340 0.000134947 0.015412935 -0.019470640 -0.003272829 -0.002588270 -0.009973129 -0.000039823 0.013479048 0.007871693 -0.000687176 -0.011022920 0.001080405 -0.000036757 -0.004350585 0.010115580 0.000001029 0.003959115 -0.015228886 -0.000250769 0.014826505 0.001092560 -0.000448871 -0.012764810 0.008624515 0.000100738 -0.011844417 0.009320779 0.000307683 0.000942453 0.001036326 0.000382741 0.018766683 0.013294611 0.037290920 -0.001553820 0.001491027 0.006544007 0.003735028 -0.000122097 -0.003090555 0.004622758 0.004027576 0.011175379 0.010785101 0.002897655 0.000763646 -0.004789482 -0.001555431 -0.001549803 0.002899875 -0.004974183 -0.000033563 0.002028424 0.000110235 0.000222636 -0.003760632 0.004277336 0.000029388 -0.005366847 0.002204526 -0.000059000 -0.002565187 -0.003895504 -0.000107736 0.002933350 0.003469899 -0.000124795 -0.004497592 -0.001231803 -0.000045856 -0.000363255 0.004846751 0.000010071 -0.002242393 -0.000060945 0.001567461 -0.000097513 -0.001064604 -0.004065846 0.001610127 0.001345189 0.003547300 0.003673882 0.000904069 0.000073113 0.050270026 0.010013312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.642010298232 -868.642036057483 -0.000025759252 -868.642035700763 0.000000356720 -868.642036189679 -0.000000488916 -868.642036219334 -0.000000029655 -868.642036225094 -0.000000005760 -868.642036225193 -0.000000000099 -868.642036225231 -0.000000000038 -868.642036225246 -0.000000000015 -868.642036225 9 8.641618937441e+02 -4.918817409228e+03 1.737606005131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.279053 -9.996338 -9.938508 -9.927971 -9.926843 -9.925597 -9.923666 -9.921818 -9.920786 -9.916404 -9.914138 -9.912624 -9.912084 -9.910183 -9.909194 -9.908618 -9.908552 -9.908528 -9.907958 -9.907787 -9.907601 -1.106737 -0.814813 -0.799300 -0.768698 -0.741720 -0.718636 -0.695464 -0.690913 -0.675849 -0.655406 -0.648636 -0.597856 -0.577943 -0.561809 -0.549917 -0.531045 -0.519913 -0.505655 -0.484892 -0.463844 -0.452402 -0.443868 -0.437470 -0.423281 -0.408960 -0.405945 -0.399185 -0.396366 -0.390640 -0.381463 -0.377130 -0.367545 -0.365564 -0.359034 -0.347512 -0.334433 -0.329670 -0.318074 -0.316461 -0.315099 -0.309510 -0.294678 -0.291540 -0.286916 -0.256760 -0.248583 -0.233928 -0.227850 -0.197350 -0.194988 -0.103021 -0.061804 -0.049837 -0.037394 -0.031017 -0.001725 0.024521 0.041506 0.083588 0.095088 0.097393 0.107590 0.111795 0.114206 0.118956 0.127528 0.128916 0.130362 0.133356 0.134482 0.143421 0.148796 0.163252 0.171165 0.183714 0.192077 0.194728 0.198067 0.207972 0.213540 0.222736 0.228682 0.235071 0.244397 0.248689 0.253848 0.261734 0.269252 0.275206 0.283396 0.285599 0.287764 0.290129 0.297330 0.310191 0.318362 0.321524 0.326496 0.330691 0.333471 0.343970 0.347300 0.351754 0.356768 0.361560 0.362132 0.370212 0.373459 0.377745 0.383237 0.384852 0.388579 0.390319 0.393229 0.398256 0.400671 0.409679 0.411058 0.415731 0.421480 0.426969 0.432231 0.433356 0.447153 0.454079 0.458908 0.467201 0.473690 0.487303 0.502320 0.506998 0.519525 0.526299 0.538037 0.548060 0.560735 0.568434 0.579073 0.593312 0.597200 0.601947 0.606972 0.613817 0.624317 0.642160 0.648200 0.653301 0.663920 0.681988 0.696522 0.713158 0.723077 0.751796 0.814655 0.826601 0.836986 0.865739 0.881589 0.894400 0.904682 0.918126 0.931531 0.940743 0.949099 0.964787 0.970595 0.984163 0.988277 1.003257 1.005690 1.019827 1.028508 1.044173 1.057350 1.100788 1.120759 1.138751 1.145133 1.167416 1.180732 1.192686 1.196208 1.215005 1.239172 1.243848 1.272782 1.286725 1.301911 1.366463 1.421646 1.453177 1.461252 1.496566 1.922480 22.239590 22.393129 22.452271 22.496656 22.517209 22.552138 22.573794 22.593083 22.597047 22.627478 22.647099 22.652218 22.676957 22.715339 22.721559 22.738648 22.759465 22.777956 22.797437 22.819652 52.984673 37.167870 15.956088 15.953803 15.953693 15.955939 15.954353 15.954302 15.953545 15.955748 15.952584 15.952051 15.952011 15.951715 15.955821 15.954418 15.955755 15.953240 15.955240 15.954844 15.955931 15.956138 3.669612 1.473919 1.558645 1.494133 1.537962 1.556269 1.623682 1.768745 1.631904 1.676163 1.676798 1.543788 1.459098 1.680214 1.642806 1.559160 1.436604 1.357534 1.608562 1.367912 1.434811 1.491725 1.405445 1.438608 1.396269 1.491591 1.268978 1.585421 1.630953 1.337915 1.449259 1.370728 1.039261 1.338223 2.119663 1.536698 1.526428 1.478183 1.111038 1.666349 1.839811 1.458883 1.476181 1.135604 1.110209 1.150222 1.511394 1.162996 1.241234 1.298268 1.394955 1.369200 1.524786 1.519523 1.478676 1.494174 1.566666 2.526790 1.656658 1.258848 1.231726 1.488378 1.356821 1.185308 1.460274 1.396264 1.281292 1.207835 1.677800 1.296422 1.306106 1.231691 1.382181 1.182063 1.274169 1.752212 1.154534 1.247695 1.153581 1.352524 1.160768 1.123563 1.264221 1.321031 1.302739 1.369348 1.324628 1.502943 1.375940 1.448403 1.413724 1.538314 1.726162 1.417870 1.707004 1.448484 1.418826 1.609723 1.594848 1.545374 1.652783 1.836663 1.590160 1.824115 1.883412 1.627690 1.892808 1.917197 1.530690 1.706140 1.711945 1.692771 1.818237 1.754766 1.785703 1.862156 1.896716 2.078249 1.989470 1.980729 1.982657 2.147923 1.956608 1.885131 1.752530 1.944121 2.020021 1.606216 1.903862 1.791258 1.846116 1.831459 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13098 0.86133 1.02566 0.91725 1.39125 1.27835 1.24649 0.48213 0.44065 0.42464 1.17439 0.81372 0.75385 0.44078 0.91857 0.89844 0.77017 -0.08663 -0.25389 0.20929 1.17434 0.81372 0.75123 0.46943 0.89785 0.92880 0.78128 0.03843 -0.08884 0.22044 1.17434 0.81371 0.74879 0.48293 0.92048 0.89967 0.78519 -0.10940 -0.06221 0.22329 1.17433 0.81372 0.75214 0.45266 0.93239 0.90302 0.77865 -0.12368 -0.05348 0.20399 1.17435 0.81371 0.75297 0.45900 0.90935 0.92595 0.77243 -0.07653 -0.08355 0.22141 1.17433 0.81390 0.74522 0.60922 0.90458 0.94105 0.77134 0.01660 0.18879 0.24504 1.17436 0.81401 0.75015 0.56161 0.92609 0.93091 0.76194 0.09700 0.11557 0.23895 1.17437 0.81395 0.75189 0.56460 0.94920 0.91500 0.75356 0.20867 0.00418 0.23829 1.17436 0.81403 0.74952 0.55542 0.92626 0.92790 0.76644 0.07490 0.16966 0.24615 1.17435 0.81401 0.74855 0.56699 0.93985 0.91640 0.76535 0.19956 0.04597 0.24362 1.17441 0.81413 0.75426 0.53116 0.91009 0.93112 0.76095 0.00313 0.12816 0.24707 1.17441 0.81413 0.75370 0.52577 0.92010 0.92366 0.76095 0.06382 0.08074 0.25047 1.17442 0.81413 0.75567 0.52515 0.93709 0.90664 0.75531 0.15637 -0.02893 0.24319 1.17442 0.81412 0.75541 0.53681 0.91151 0.93582 0.75149 -0.02177 0.13656 0.24439 1.17433 0.81389 0.75260 0.43078 0.91150 0.84402 0.86120 -0.10843 0.08527 -0.00142 1.17453 0.81379 0.77684 0.36979 0.94533 0.77698 0.76028 -0.02755 0.13139 0.11324 1.17440 0.81396 0.75399 0.55798 0.93352 0.81814 0.85442 0.09401 0.20094 0.16458 1.17434 0.81411 0.74922 0.55941 0.90999 0.85076 0.87309 0.10477 0.18581 0.16166 1.17439 0.81415 0.75277 0.52968 0.91212 0.83375 0.86533 -0.00307 0.20041 0.17318 1.17442 0.81415 0.75628 0.53225 0.94462 0.81625 0.83815 0.13316 0.12270 0.07450 0.51396 0.23826 0.51688 0.24117 0.51700 0.20786 0.51650 0.23788 0.51640 0.23554 0.51584 0.25643 0.51597 0.25615 0.51591 0.25591 0.51593 0.25572 0.51479 0.20125 0.50944 0.23381 0.51495 0.24982 0.51474 0.24790 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 F C C C 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 -0.198740 0.361300 0.013324 0.123213 0.166270 0.130923 -0.410051 -0.370584 -0.373707 -0.404629 -0.414657 -0.254471 -0.267735 -0.239052 -0.238765 0.236275 0.165372 -0.365931 -0.383161 -0.252702 -0.206487 0.247780 0.241950 0.275142 0.245623 0.248061 0.227734 0.227876 0.228175 0.228351 0.283965 0.256750 0.235235 0.237351 0.00000 3.99630320e-01 3.94307712e-01 5.23506899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0158 1.0022 1.3306 1.9511 -95.9999 -111.3030 -127.6747 1.7787 2.5150 1.7408 15.6593 0.3562 -16.0155 1.7787 2.5150 1.7408 30.0526 31.3299 -7.6105 -30.2153 -0.5497 7.2617 11.7063 6.6079 0.3073 0.8647 -5084.8647 -2410.9839 -408.0602 203.9074 17.0788 310.9111 -178.5282 46.2472 -209.9300 -1358.3395 -1126.9678 -570.3353 0.1304 9.2120 106.4481 0 -868.6420362 6.738E-9 2.401E-5 11.6423012,0.2648236,-11.9071248,1.3224515,1.8698269,1.2942389 C01 [X(C20H13F1)] 0.3996303 0.3943077 0.5235069 @ 0.000030307 0.000046282 0.000058228 -0.000026906 -0.000009048 -0.000088327 0.000028277 0.000012007 0.000050466 -0.000036851 -0.000003892 0.000042458 0.000011315 0.000002089 -0.000032750 0.000015123 -0.000021401 0.000015095 0.000016553 0.000004476 -0.000004836 -0.000036568 -0.000023273 0.000018965 0.000017901 0.000062902 0.000002986 -0.000025878 -0.000027623 -0.000017456 0.000010626 0.000042124 -0.000006488 0.000041008 -0.000016286 -0.000011465 0.000040098 -0.000036827 -0.000003920 -0.000008160 0.000041838 0.000000165 -0.000046592 -0.000017622 0.000003426 -0.000010909 0.000013901 0.000025110 -0.000036349 -0.000065067 -0.000076692 0.000001158 -0.000011655 0.000014233 0.000011438 0.000014046 0.000008095 -0.000001620 0.000010480 -0.000014576 -0.000007572 -0.000007789 0.000014835 0.000001680 -0.000001876 0.000006654 0.000006700 0.000007811 -0.000010456 -0.000007367 -0.000011385 0.000004313 0.000008530 0.000002824 0.000002322 0.000001735 -0.000007846 0.000001446 -0.000006855 0.000005101 -0.000008401 -0.000011089 0.000007213 -0.000003319 0.000003132 -0.000009649 -0.000003336 0.000009193 0.000001071 -0.000000214 0.000006376 -0.000001791 -0.000001060 0.000002438 0.000003511 0.000004772 -0.000001118 -0.000002970 0.000005180 0.000000246 -0.000001675 0.000004548 259.21240319999987 AuxInfo=1/0/N:20,14,15,12,13,21,18,10,11,8,9,19,7,16,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s7;s1s16;s16;s17;s18;s19s20;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000249693 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H13F)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 259.21240319999987 0 1 AuxInfo=1/0/N:20,14,15,12,13,21,18,10,11,8,9,19,7,16,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s7;s1s16;s16;s17;s18;s19s20;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15827.inp" -scrdir="/scratch/" chk=000249693-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 000249693 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 19 12 12 12 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 18.9984033 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 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 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 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| 0.000095 0.000033 0.033095 0.010542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.467468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.4074612278 236 556 236 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.21240319999987 AuxInfo=1/0/N:20,14,15,12,13,21,18,10,11,8,9,19,7,16,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s7;s1s16;s16;s17;s18;s19s20;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.084989 0.000000 5.007788 1.492468 0.000000 5.151986 1.493875 2.377234 0.000000 6.270694 2.383812 1.430497 2.366076 0.000000 6.338749 2.379602 2.350800 1.437760 1.474701 0.000000 2.818292 1.377475 2.514962 2.624675 3.690349 3.734869 0.000000 5.163954 2.636399 1.409726 3.766981 2.461692 3.688452 3.147574 0.000000 5.469408 2.656122 3.772072 1.412876 3.696783 2.459723 3.364857 5.140747 0.000000 7.424286 3.721909 2.469227 3.749847 1.408975 2.625769 4.947733 2.860724 5.025355 0.000000 7.553651 3.720983 3.730667 2.478928 2.615136 1.408565 5.029859 5.013685 2.857492 3.311045 0.000000 6.510834 3.876915 2.434668 4.750113 2.815048 4.268098 4.548824 1.415762 6.159445 2.461469 5.398977 0.000000 6.836147 3.892127 4.745566 2.442674 4.267213 2.812096 4.754359 6.153769 1.415819 5.402653 2.456518 6.983369 0.000000 7.517232 4.296292 2.823014 4.744098 2.430737 3.859495 5.284214 2.462654 6.112757 1.415706 4.704061 1.418328 6.668833 0.000000 7.763617 4.306907 4.733662 2.836791 3.854657 2.432214 5.438012 6.105829 2.463779 4.705445 1.415017 6.668251 1.417031 6.080109 0.000000 2.427727 2.584717 3.925737 3.339569 4.963779 4.689015 1.470138 4.600922 3.504560 6.291844 5.810638 6.005262 4.899693 6.723232 5.889369 0.000000 1.413592 3.778138 4.994131 4.615523 6.142706 5.954028 2.502909 5.439705 4.689814 7.424808 7.078434 6.850809 6.049964 7.720353 7.112541 1.419870 0.000000 3.703276 3.241095 4.651390 3.500951 5.438665 4.876148 2.558736 5.515896 3.266317 6.801741 5.784630 6.861448 4.507461 7.411956 5.622330 1.426868 2.409758 0.000000 2.409845 5.034696 6.328026 5.680729 7.416413 7.082666 3.817837 6.815146 5.480354 8.734939 8.098663 8.228767 6.740181 9.084225 7.943403 2.494913 1.401487 2.831484 0.000000 4.193768 4.631830 6.053140 4.799276 6.833857 6.187523 3.843262 6.873477 4.298401 8.203541 6.977361 8.236119 5.371754 8.819384 6.619260 2.475324 2.780332 1.409796 2.447550 0.000000 3.698410 5.377762 6.775850 5.749702 7.711696 7.176738 4.339831 7.439833 5.305578 9.076889 8.046906 8.846672 6.432858 9.574820 7.715925 2.872893 2.416455 2.452511 1.413490 1.416234 0.000000 2.521323 2.105111 2.677043 3.540707 4.054300 4.443593 1.098671 2.779778 4.418663 5.125231 5.810774 4.180144 5.786297 5.164454 6.371258 2.159581 2.699896 3.409687 4.070301 4.569039 4.838954 0.000000 4.500456 2.956124 2.189378 4.324670 3.464159 4.539416 2.961222 1.095825 5.602948 3.956417 5.917583 2.177595 6.762426 3.451103 6.898170 4.312893 4.931163 5.372869 6.289591 6.641738 7.040095 2.245169 0.000000 4.896300 2.984230 4.339132 2.188274 4.551457 3.461179 3.233275 5.609440 1.092822 5.931264 3.949759 6.772491 2.171992 6.907792 3.446560 2.921215 3.961800 2.536417 4.569933 3.376677 4.314020 4.312167 5.880950 0.000000 8.391460 4.568491 3.467625 4.289626 2.185894 2.949650 5.868650 3.956283 5.405235 1.095584 3.149469 3.453527 5.503178 2.182781 4.555221 7.144196 8.325589 7.532316 9.599794 8.910714 9.857834 6.143026 5.051928 6.405067 0.000000 8.472098 4.560504 4.260351 3.475071 2.927215 2.182820 5.916995 5.385305 3.952997 3.135861 1.095610 5.490029 3.449757 4.543459 2.182806 6.808596 8.075880 6.825358 9.141290 8.040889 9.119018 6.601307 6.385185 5.045080 2.620492 0.000000 6.929843 4.797320 3.428470 5.787496 3.910566 5.362055 5.274914 2.177740 7.192203 3.449086 6.488491 1.095575 8.061000 2.178863 7.763452 6.702408 7.413257 7.636091 8.782592 8.972759 9.489885 4.718173 2.501612 7.747608 4.351574 6.540364 0.000000 7.323070 4.813150 5.783345 3.433660 5.360769 3.907553 5.506570 7.185699 2.175323 6.491408 3.445402 8.060021 1.095597 7.763176 2.178249 5.400595 6.435979 4.834625 6.926960 5.441804 6.470311 6.571205 7.736243 2.491549 6.552860 4.349854 9.131950 0.000000 8.539237 5.390709 3.918618 5.779100 3.426373 4.785379 6.369902 3.449795 7.121992 2.179162 5.452236 2.178576 7.577285 1.095688 6.859878 7.812591 8.791963 8.494945 10.161188 9.902016 10.663455 6.203166 4.346907 7.955773 2.511980 5.102551 2.500416 8.667115 0.000000 8.807405 5.401054 5.766054 3.932437 4.776964 3.427813 6.528962 7.113088 3.451658 5.448947 2.179470 7.574047 2.179359 6.856436 1.095750 6.929503 8.132092 6.579634 8.898821 7.483277 8.597050 7.466147 7.945073 4.342573 5.108736 2.513688 8.664689 2.502925 7.538321 0.000000 4.590855 3.023602 4.343866 3.000020 4.917361 4.252985 2.784854 5.337950 2.781535 6.250968 5.064928 6.584678 3.906899 6.971868 4.911238 2.173410 3.404590 1.093997 3.924559 2.173005 3.441685 3.737537 5.379044 2.320350 6.893888 6.076589 7.431032 4.309584 8.029557 5.845830 0.000000 2.619681 5.928375 7.149612 6.641928 8.293182 8.025166 4.666017 7.517823 6.459115 9.579452 9.059269 8.914971 7.704646 9.847031 8.912128 3.469503 2.163631 3.924764 1.093760 3.452534 2.198150 4.744688 6.897645 5.542811 10.473560 10.092951 9.388119 7.860719 10.907482 9.861160 5.017731 0.000000 5.288363 5.338522 6.740420 5.289301 7.378310 6.607267 4.725310 7.637841 4.626097 8.733351 7.239811 8.954254 5.491114 9.437941 6.744206 3.460348 3.875040 2.170622 3.439908 1.094911 2.180355 5.514204 7.485425 3.745706 9.357801 8.289628 9.728958 5.417295 10.504117 7.508380 2.496274 4.363280 0.000000 4.581601 6.460133 7.866178 6.762719 8.779371 8.190196 5.434310 8.528084 6.206055 10.150681 8.993159 9.934668 7.232710 10.664546 8.562290 3.967613 3.411900 3.445741 2.175386 2.185720 1.094727 5.908621 8.106711 5.174131 10.912754 10.074377 10.564927 7.141932 11.752773 9.384846 4.347464 2.536175 2.518733 0.000000 C20H13F 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 0 259.21240319999987 AuxInfo=1/0/N:20,14,15,12,13,21,18,10,11,8,9,19,7,16,5,6,3,4,2,17,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s7;s1s16;s16;s17;s18;s19s20;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4866409 0.2126285 0.1555631 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= 11628 NPrTT= 60511 LenC2= 10248 LenP2D= 33426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.10D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -868.402646296702 -868.477445632156 -0.074799335454 -868.581462502066 -0.104016869911 -868.177808836113 0.403653665953 -868.598180361666 -0.420371525553 -868.641002907799 -0.042822546133 -868.641837863186 -0.000834955388 -868.641981443054 -0.000143579867 -868.641989807109 -0.000008364055 -868.641993267686 -0.000003460577 -868.642039740912 -0.000046473227 -868.642039969796 -0.000000228884 -868.642039857299 0.000000112497 -868.642040047494 -0.000000190195 -868.642040054618 -0.000000007124 -868.642040054751 -0.000000000133 -868.642040054833 -0.000000000082 -868.642040054854 -0.000000000021 -868.642040055 18 8.641618356039e+02 -4.918817173689e+03 1.737605836803e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728676. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 1.36D+03 2.83D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 2.14D+02 2.64D+00. 102 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.61D+00 1.07D-01. 102 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 6.25D-04 1.43D-03. 82 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.36D-07 2.80D-05. 15 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.21D-11 2.73D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 4.59D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 507 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.065 12.410 263.030 -0.794 2.454 100.097 771.661 -0.821 566.195 -9.370 18.731 173.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2972.900S Sat Feb 3 04:39:48 2018 -24.27905 -9.99634 -9.93852 -9.92797 -9.92685 -9.92560 -9.92367 -9.92182 -9.92079 -9.91640 -9.91413 -9.91263 -9.91208 -9.91018 -9.90920 -9.90862 -9.90855 -9.90853 -9.90796 -9.90779 -9.90760 -1.10674 -0.81481 -0.79930 -0.76870 -0.74172 -0.71864 -0.69546 -0.69092 -0.67585 -0.65541 -0.64864 -0.59786 -0.57794 -0.56181 -0.54992 -0.53105 -0.51991 -0.50566 -0.48489 -0.46385 -0.45240 -0.44387 -0.43747 -0.42328 -0.40896 -0.40595 -0.39919 -0.39637 -0.39064 -0.38146 -0.37713 -0.36754 -0.36557 -0.35903 -0.34751 -0.33443 -0.32967 -0.31808 -0.31646 -0.31510 -0.30951 -0.29468 -0.29154 -0.28692 -0.25676 -0.24859 -0.23393 -0.22785 -0.19735 -0.19499 -0.10302 -0.06180 -0.04984 -0.03739 -0.03102 -0.00173 0.02452 0.04150 0.08359 0.09508 0.09739 0.10759 0.11179 0.11420 0.11896 0.12752 0.12891 0.13036 0.13336 0.13448 0.14342 0.14880 0.16324 0.17115 0.18372 0.19207 0.19474 0.19806 0.20797 0.21353 0.22273 0.22866 0.23506 0.24439 0.24867 0.25385 0.26172 0.26925 0.27521 0.28339 0.28561 0.28775 0.29011 0.29732 0.31021 0.31838 0.32152 0.32649 0.33070 0.33346 0.34397 0.34730 0.35177 0.35677 0.36156 0.36213 0.37021 0.37347 0.37776 0.38323 0.38486 0.38859 0.39030 0.39322 0.39826 0.40067 0.40967 0.41106 0.41572 0.42149 0.42696 0.43222 0.43334 0.44715 0.45408 0.45891 0.46720 0.47370 0.48731 0.50232 0.50700 0.51949 0.52628 0.53805 0.54806 0.56074 0.56843 0.57908 0.59333 0.59721 0.60195 0.60698 0.61382 0.62433 0.64215 0.64821 0.65331 0.66391 0.68199 0.69651 0.71315 0.72307 0.75178 0.81465 0.82662 0.83699 0.86572 0.88158 0.89439 0.90468 0.91812 0.93153 0.94074 0.94910 0.96477 0.97056 0.98415 0.98826 1.00324 1.00568 1.01981 1.02847 1.04420 1.05732 1.10077 1.12074 1.13876 1.14508 1.16741 1.18075 1.19267 1.19618 1.21500 1.23916 1.24386 1.27277 1.28674 1.30193 1.36646 1.42163 1.45318 1.46125 1.49657 1.92246 22.23959 22.39313 22.45227 22.49665 22.51721 22.55213 22.57379 22.59308 22.59704 22.62748 22.64709 22.65222 22.67696 22.71534 22.72156 22.73865 22.75946 22.77795 22.79744 22.81965 52.98467 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 F C C C 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 -0.198719 0.361353 0.013184 0.123360 0.166290 0.130869 -0.410048 -0.370526 -0.373782 -0.404612 -0.414675 -0.254482 -0.267754 -0.239028 -0.238795 0.236388 0.165303 -0.365925 -0.383135 -0.252740 -0.206474 0.247747 0.241944 0.275128 0.245620 0.248053 0.227754 0.227880 0.228170 0.228363 0.283959 0.256736 0.235255 0.237337 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F C C C C C C C C C C C C C C C C C C C C -0.198719 0.361353 0.013184 0.123360 0.166290 0.130869 -0.162301 -0.128582 -0.098653 -0.158992 -0.166622 -0.026728 -0.039875 -0.010857 -0.010432 0.236388 0.165303 -0.081966 -0.126400 -0.017485 0.030864 0.00000 3.06139851e-01 5.49843003e-01 4.39507004e-01 3.71065181e+02 1.24098263e+01 2.63030037e+02 -7.93722632e-01 2.45408905e+00 1.00097360e+02 -5.9797 -1.4159 -0.0007 0.0004 0.0006 7.2109 34.9494 45.4417 63.1428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9319 45.4384 63.1403 103.4473 136.1271 140.1580 166.9961 181.3007 225.7722 249.9457 273.0372 323.1912 400.2974 415.1448 427.8701 437.6397 447.0081 480.4556 488.2681 511.4152 540.1502 561.9334 567.6054 587.2789 616.7033 630.1900 656.2379 708.8553 728.7372 739.8714 752.5278 762.4979 767.3581 775.1179 782.0307 792.9527 842.2391 856.9460 871.9304 879.4015 888.7474 919.1743 947.2436 949.7711 961.5032 981.9275 984.6160 993.8465 995.9509 1024.4809 1032.2516 1035.0583 1070.8303 1087.1102 1112.4981 1141.9458 1166.1637 1170.3067 1176.1377 1177.5651 1204.5766 1231.3685 1246.5644 1287.0178 1296.9139 1304.4351 1345.5284 1375.7234 1391.7181 1402.6281 1437.4101 1438.9929 1444.0446 1466.8412 1467.3185 1483.7316 1571.9748 1582.9961 1589.8794 1610.3669 1613.0151 1614.6633 1642.2674 3100.0379 3122.9849 3125.4245 3130.6436 3137.5991 3139.8650 3143.5805 3154.3362 3156.4326 3162.5045 3167.8309 3172.6668 3180.5884 6.1382 4.8390 5.3629 4.6983 3.8593 6.0649 5.2654 5.1852 5.3793 5.9528 4.2589 4.0839 3.7948 5.5258 3.4504 3.3325 5.1225 4.3624 4.9023 5.6452 3.6648 6.6055 3.3455 6.2515 6.9720 3.5535 6.1363 4.1206 4.6114 1.9022 1.6381 3.3279 1.4384 6.1395 1.9538 2.5264 3.6331 1.5410 1.5930 1.4877 1.5472 4.2729 1.4387 1.4325 1.3803 1.3356 1.3338 2.3630 2.0663 2.2879 2.1192 1.8980 3.4124 2.3961 1.7337 1.7461 1.1555 1.1150 1.8451 1.1289 2.1134 2.1188 2.0175 1.8556 1.5053 1.8653 2.1552 8.7935 2.8010 3.2755 2.3127 2.4442 2.8674 2.8610 2.7170 3.7730 6.2087 6.3321 6.6863 6.9164 7.2685 7.1893 8.4046 1.0868 1.0853 1.0855 1.0892 1.0906 1.0862 1.0944 1.0929 1.0940 1.1002 1.0964 1.0962 1.0995 0.0044 0.0059 0.0126 0.0296 0.0421 0.0702 0.0865 0.1004 0.1616 0.2191 0.1871 0.2513 0.3583 0.5611 0.3722 0.3761 0.6031 0.5933 0.6886 0.8699 0.6300 1.2289 0.6350 1.2703 1.5623 0.8315 1.5570 1.2199 1.4429 0.6135 0.5466 1.1400 0.4990 2.1733 0.7040 0.9360 1.5184 0.6668 0.7136 0.6779 0.7200 2.1270 0.7606 0.7613 0.7518 0.7587 0.7618 1.3751 1.2076 1.4148 1.3304 1.1980 2.3055 1.6684 1.2642 1.3416 0.9259 0.8997 1.5038 0.9223 1.8068 1.8928 1.8472 1.8109 1.4917 1.8700 2.2990 9.8056 3.1964 3.7967 2.8153 2.9820 3.5229 3.6269 3.4466 4.8939 9.0394 9.3488 9.9579 10.5676 11.1423 11.0434 13.3553 6.1539 6.2363 6.2475 6.2894 6.3259 6.3091 6.3722 6.4066 6.4216 6.4831 6.4827 6.5009 6.5533 0.2808 0.5904 1.0050 1.4291 0.1300 1.5867 0.3174 0.6551 0.4241 1.2449 0.4185 1.1919 2.2603 1.3899 3.8504 5.1683 1.9481 3.2939 5.4178 0.1619 0.3095 0.9063 0.1263 13.4006 3.3864 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