Gaussian 09 GINC-KIMIK2121 CBGUSER 000141725 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.0963 0 1 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)/rA:25CCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1s3;s2;s2;s5;s6;s7s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1728.inp" -scrdir="/scratch/" chk=000141725.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000141725 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 2 3 4 10 5 6 11 4 12 13 14 15 7 16 17 8 18 19 9 20 21 9 22 23 24 25 1.5061 1.4879 1.488 1.083 1.5358 1.5358 1.0997 1.5006 1.0833 1.083 1.0831 1.0831 1.5265 1.0979 1.0967 1.5264 1.0966 1.0979 1.5254 1.0959 1.097 1.5254 1.097 1.0958 1.0958 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 4 1 1 1 5 5 6 1 1 4 4 12 1 1 3 3 14 2 2 2 7 7 16 2 2 2 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 3 4 10 10 10 5 6 11 6 11 11 12 13 12 13 13 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 118.3643 118.3671 113.5971 117.9691 118.1813 110.8893 110.887 109.2299 110.7897 107.4767 107.4329 117.8312 119.135 117.7015 117.6458 114.2429 119.1362 117.8167 117.6851 117.7051 114.2293 111.7855 109.8484 109.9922 109.3208 109.3612 106.3824 111.791 110.0421 109.8185 109.3267 109.3389 106.3725 111.6523 109.6309 109.4172 109.6392 109.4579 106.9264 111.6558 109.4147 109.6296 109.4554 109.6439 106.9242 111.5723 109.6825 109.4278 109.6745 109.4187 106.9524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 10 10 10 2 2 10 10 2 2 10 10 1 1 1 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 12 12 13 13 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 6 11 5 6 11 5 6 11 12 13 12 13 14 15 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 14 15 14 15 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 154.9672 -81.5099 36.7011 85.0387 -151.4385 -33.2274 -60.2017 63.3211 -178.4679 144.1337 -1.5401 0.834 -144.8398 1.4913 -144.1306 145.1408 -0.4811 177.9452 56.4059 -60.3646 54.3666 -67.1727 176.0567 -62.7304 175.7303 58.9598 -177.9423 60.3731 -56.3971 -54.3623 -176.0469 67.1829 62.7616 -58.9231 -175.6933 -143.0108 0.0224 -0.0187 143.0145 -54.7407 -176.4444 66.5883 67.1026 -54.6011 -171.5684 -176.7937 61.5025 -55.4648 54.7289 -66.5975 176.44 176.8249 55.4984 -61.464 -67.0926 171.5809 54.6185 54.5121 176.2427 -66.7225 176.211 -62.0584 54.9764 -66.7934 54.9373 171.9721 -54.5067 -176.2419 66.7332 66.7962 -54.939 -171.9639 -176.2094 62.0553 -54.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3652 LenP2D= 13192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.67D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00538 0.00582 0.00621 0.00707 0.01892 0.01949 0.02032 0.02086 0.02394 0.03190 0.03274 0.03688 0.03717 0.03911 0.04057 0.04268 0.04685 0.04842 0.04873 0.04929 0.05548 0.05626 0.06075 0.06465 0.08107 0.08141 0.08188 0.08212 0.08271 0.08394 0.08609 0.10139 0.10619 0.10749 0.12058 0.12143 0.14021 0.14162 0.15891 0.16385 0.17332 0.17335 0.21053 0.26408 0.27630 0.27802 0.28381 0.29484 0.29543 0.29736 0.29943 0.30688 0.33289 0.33851 0.33914 0.33959 0.34010 0.34019 0.34053 0.34060 0.34144 0.34146 0.34382 0.34915 0.35609 0.35625 0.35631 0.35700 0.36077 RFO step: Lambda=-4.62024188D-07. 1 2 3 0.00117564 0.00000108 0.00000000 0.00000122 0.00000071 0.00000071 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 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 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 2.88665 2.90203 2.90218 2.07697 2.93194 2.93172 2.10485 2.91146 2.06759 2.06992 2.06993 2.06757 2.92475 2.09948 2.09314 2.92472 2.09316 2.09946 2.92482 2.09315 2.09815 2.92483 2.09816 2.09314 2.09304 2.09796 2.10408 2.10431 1.98512 2.02196 2.02188 1.94339 1.94339 1.88589 1.92408 1.88223 1.88236 2.07429 2.05335 2.06185 2.05392 1.99303 2.05332 2.07412 2.05398 2.06173 1.99323 1.95403 1.89692 1.91374 1.90489 1.92966 1.86199 1.95405 1.91383 1.89696 1.92957 1.90493 1.86189 1.94225 1.92301 1.90547 1.92501 1.90292 1.86329 1.94222 1.90542 1.92307 1.90294 1.92495 1.86334 1.93869 1.92488 1.90439 1.92493 1.90438 1.86488 2.68783 -1.44029 0.62385 1.44414 -2.68397 -0.61984 -1.07572 1.07935 -3.13970 2.48417 -0.04236 -0.02311 -2.54964 0.04193 -2.48467 2.54946 0.02286 3.12509 1.01959 -1.00966 0.95906 -1.14644 3.10750 -1.09191 3.08578 1.05653 -3.12518 1.00961 -1.01959 -0.95914 -3.10755 1.14644 1.09175 -1.05665 -3.08585 -2.50706 0.00018 -0.00009 2.50715 -0.96990 -3.11084 1.13136 1.13096 -1.00998 -3.05096 -3.10931 1.03294 -1.00805 0.97006 -1.13118 3.11094 3.10953 1.00829 -1.03277 -1.13089 3.05106 1.01000 0.96214 3.10184 -1.13798 3.10193 -1.04155 1.00181 -1.14062 0.99908 3.04244 -0.96219 -3.10186 1.13794 1.14051 -0.99917 -3.04255 -3.10200 1.04152 -1.00187 -0.00007 -0.00013 -0.00015 -0.00001 -0.00002 0.00000 0.00000 -0.00019 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 0.00004 0.00000 0.00003 -0.00003 -0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00009 0.00009 -0.00003 -0.00006 -0.00006 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00006 -0.00004 0.00000 0.00000 -0.00001 -0.00004 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00004 -0.00005 -0.00002 -0.00004 0.00005 0.00004 0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00049 -0.00057 -0.00062 -0.00024 0.00014 0.00022 -0.00018 -0.00039 -0.00018 -0.00020 -0.00023 -0.00017 -0.00003 -0.00014 -0.00013 -0.00003 -0.00013 -0.00013 0.00001 -0.00014 -0.00009 -0.00001 -0.00010 -0.00014 -0.00012 -0.00014 0.00072 0.00066 0.00056 -0.00123 -0.00115 0.00027 0.00015 0.00006 0.00006 -0.00023 -0.00034 -0.00005 -0.00044 0.00046 -0.00062 0.00042 -0.00041 -0.00004 -0.00065 0.00044 0.00040 0.00021 0.00037 -0.00026 0.00014 -0.00024 -0.00023 0.00025 -0.00025 0.00034 -0.00021 0.00007 -0.00021 0.00019 -0.00005 0.00000 0.00001 0.00001 -0.00017 0.00013 0.00003 -0.00005 0.00003 0.00003 -0.00018 0.00008 0.00004 -0.00001 0.00006 -0.00002 -0.00017 -0.00074 -0.00037 -0.00065 -0.00143 -0.00105 -0.00134 -0.00112 -0.00074 -0.00103 -0.00112 -0.00113 -0.00135 -0.00137 0.00127 0.00120 0.00154 0.00147 -0.00021 -0.00077 -0.00056 -0.00064 -0.00119 -0.00098 -0.00013 -0.00069 -0.00048 0.00011 0.00039 0.00058 0.00060 0.00088 0.00107 0.00015 0.00043 0.00063 -0.00050 -0.00004 0.00007 0.00053 0.00039 0.00029 0.00053 0.00109 0.00098 0.00122 0.00075 0.00065 0.00088 -0.00038 -0.00052 -0.00030 -0.00069 -0.00083 -0.00060 -0.00102 -0.00116 -0.00093 -0.00028 -0.00012 -0.00030 -0.00021 -0.00005 -0.00023 -0.00041 -0.00025 -0.00043 0.00030 0.00015 0.00033 0.00044 0.00029 0.00047 0.00025 0.00010 0.00028 -0.00009 0.00012 0.00007 0.00022 -0.00021 -0.00018 0.00016 -0.00016 0.00005 0.00013 0.00015 0.00004 -0.00002 0.00000 0.00023 -0.00001 0.00022 0.00001 -0.00015 0.00015 0.00006 -0.00014 0.00006 0.00014 0.00011 0.00010 0.00068 0.00064 -0.00038 -0.00034 -0.00030 -0.00002 -0.00010 0.00028 0.00013 -0.00012 -0.00017 0.00040 0.00035 0.00024 -0.00062 -0.00025 0.00034 0.00045 -0.00065 0.00028 -0.00029 0.00004 -0.00005 -0.00006 0.00013 -0.00008 0.00003 0.00003 -0.00010 -0.00007 -0.00004 0.00014 0.00006 0.00018 -0.00019 0.00009 -0.00029 0.00014 0.00007 0.00016 0.00013 -0.00022 0.00015 -0.00028 0.00007 0.00013 -0.00021 0.00010 -0.00017 0.00009 0.00006 -0.00007 0.00001 -0.00008 -0.00050 -0.00042 -0.00051 -0.00030 -0.00022 -0.00032 -0.00061 -0.00137 -0.00037 -0.00113 0.00145 0.00070 0.00123 0.00048 -0.00020 -0.00035 -0.00032 -0.00015 -0.00030 -0.00027 0.00005 -0.00010 -0.00007 0.00013 0.00024 0.00027 0.00012 0.00024 0.00026 -0.00005 0.00006 0.00009 0.00112 -0.00006 0.00002 -0.00116 0.00034 0.00072 0.00069 0.00039 0.00076 0.00073 0.00045 0.00082 0.00079 -0.00030 -0.00067 -0.00070 -0.00045 -0.00082 -0.00085 -0.00032 -0.00069 -0.00072 -0.00048 -0.00075 -0.00074 -0.00080 -0.00108 -0.00106 -0.00080 -0.00107 -0.00105 0.00046 0.00075 0.00072 0.00081 0.00111 0.00108 0.00082 0.00112 0.00109 -0.00058 -0.00045 -0.00055 -0.00002 -0.00007 0.00005 -0.00002 -0.00055 -0.00013 -0.00007 -0.00008 -0.00013 -0.00004 -0.00014 0.00010 -0.00004 0.00009 -0.00013 -0.00014 0.00000 -0.00004 -0.00015 -0.00004 0.00000 -0.00001 -0.00003 0.00139 0.00130 0.00017 -0.00158 -0.00145 0.00024 0.00005 0.00034 0.00019 -0.00035 -0.00050 0.00034 -0.00010 0.00070 -0.00123 0.00017 -0.00007 0.00042 -0.00130 0.00072 0.00012 0.00025 0.00032 -0.00031 0.00027 -0.00032 -0.00021 0.00028 -0.00036 0.00027 -0.00026 0.00020 -0.00014 0.00037 -0.00024 0.00009 -0.00028 0.00015 -0.00010 0.00029 0.00016 -0.00027 0.00018 -0.00025 -0.00011 0.00021 -0.00016 0.00009 -0.00011 0.00007 -0.00010 -0.00081 -0.00036 -0.00073 -0.00193 -0.00148 -0.00185 -0.00142 -0.00097 -0.00134 -0.00173 -0.00250 -0.00172 -0.00249 0.00272 0.00191 0.00277 0.00196 -0.00042 -0.00112 -0.00088 -0.00079 -0.00149 -0.00125 -0.00008 -0.00079 -0.00054 0.00024 0.00063 0.00085 0.00072 0.00111 0.00133 0.00011 0.00050 0.00072 0.00061 -0.00010 0.00009 -0.00063 0.00074 0.00101 0.00121 0.00147 0.00174 0.00195 0.00120 0.00147 0.00168 -0.00068 -0.00119 -0.00099 -0.00113 -0.00164 -0.00145 -0.00134 -0.00185 -0.00165 -0.00076 -0.00087 -0.00104 -0.00100 -0.00112 -0.00129 -0.00120 -0.00132 -0.00148 0.00076 0.00090 0.00105 0.00125 0.00140 0.00154 0.00108 0.00122 0.00137 2.88607 2.90159 2.90163 2.07694 2.93187 2.93176 2.10483 2.91091 2.06745 2.06985 2.06985 2.06744 2.92471 2.09934 2.09324 2.92468 2.09325 2.09934 2.92467 2.09316 2.09812 2.92468 2.09812 2.09314 2.09303 2.09793 2.10547 2.10561 1.98530 2.02039 2.02043 1.94364 1.94343 1.88624 1.92427 1.88187 1.88185 2.07463 2.05325 2.06254 2.05269 1.99321 2.05325 2.07453 2.05267 2.06245 1.99334 1.95427 1.89724 1.91343 1.90516 1.92934 1.86178 1.95433 1.91347 1.89723 1.92932 1.90513 1.86174 1.94262 1.92277 1.90556 1.92472 1.90307 1.86319 1.94251 1.90558 1.92280 1.90313 1.92470 1.86323 1.93890 1.92472 1.90448 1.92481 1.90446 1.86478 2.68702 -1.44064 0.62311 1.44221 -2.68545 -0.62169 -1.07714 1.07839 -3.14104 2.48244 -0.04486 -0.02483 -2.55213 0.04465 -2.48276 2.55223 0.02482 3.12467 1.01847 -1.01054 0.95828 -1.14793 3.10625 -1.09199 3.08499 1.05598 -3.12494 1.01024 -1.01874 -0.95842 -3.10643 1.14777 1.09185 -1.05616 -3.08514 -2.50645 0.00008 -0.00001 2.50652 -0.96917 -3.10984 1.13257 1.13244 -1.00823 -3.04901 -3.10811 1.03441 -1.00637 0.96937 -1.13238 3.10995 3.10840 1.00665 -1.03421 -1.13222 3.04921 1.00835 0.96139 3.10097 -1.13902 3.10093 -1.04267 1.00052 -1.14182 0.99776 3.04096 -0.96144 -3.10096 1.13899 1.14176 -0.99777 -3.04100 -3.10092 1.04274 -1.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000032 0.004622 0.001176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.050881e-06 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 2 3 4 10 5 6 11 4 12 13 14 15 7 16 17 8 18 19 9 20 21 9 22 23 24 25 1.5275 1.5357 1.5358 1.0991 1.5515 1.5514 1.1138 1.5407 1.0941 1.0954 1.0954 1.0941 1.5477 1.111 1.1076 1.5477 1.1077 1.111 1.5477 1.1076 1.1103 1.5478 1.1103 1.1076 1.1076 1.1102 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 4 1 1 1 5 5 6 1 1 4 4 12 1 1 3 3 14 2 2 2 7 7 16 2 2 2 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 3 4 10 10 10 5 6 11 6 11 11 12 13 12 13 13 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 120.5547 120.5683 113.7392 115.85 115.8454 111.3482 111.3478 108.0538 110.2414 107.8437 107.8512 118.8478 117.6485 118.1351 117.6811 114.1924 117.6466 118.8382 117.6841 118.1282 114.2036 111.9575 108.6856 109.6492 109.1423 110.5616 106.684 111.9587 109.6546 108.6875 110.5564 109.1444 106.6782 111.2829 110.1804 109.1751 110.2947 109.0294 106.7586 111.2809 109.1727 110.1839 109.0307 110.2914 106.7617 111.0786 110.2877 109.1133 110.2902 109.1131 106.8498 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 4 10 10 10 2 2 10 10 2 2 10 10 1 1 1 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 12 12 13 13 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 6 11 5 6 11 5 6 11 12 13 12 13 14 15 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 14 15 14 15 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 154.0013 -82.5223 35.744 82.7432 -153.7804 -35.5141 -61.6339 61.8424 -179.8913 142.3326 -2.427 -1.3239 -146.0835 2.4023 -142.361 146.0732 1.3099 179.0544 58.4182 -57.8492 54.9503 -65.686 178.0466 -62.5619 176.8019 60.5344 -179.0593 57.8462 -58.4184 -54.9549 -178.0493 65.686 62.5526 -60.5418 -176.8065 -143.644 0.0105 -0.0054 143.6491 -55.5713 -178.2381 64.822 64.7993 -57.8675 -174.8074 -178.1501 59.1831 -57.7568 55.5801 -64.812 178.2438 178.1631 57.7709 -59.1732 -64.7951 174.8128 57.8686 55.1268 177.7224 -65.2017 177.7278 -59.6766 57.3992 -65.3525 57.2431 174.319 -55.1295 -177.7238 65.1991 65.3463 -57.2479 -174.3251 -177.7313 59.6745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 108.0963 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)/rA:25CCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1s3;s2;s2;s5;s6;s7s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.506092 0.000000 1.487882 2.571242 0.000000 1.488012 2.571392 1.500622 0.000000 2.505256 1.535754 3.846760 3.327069 0.000000 2.505271 1.535815 3.292223 3.833351 2.528163 0.000000 3.865439 2.535523 5.072788 4.692416 1.526503 2.950957 0.000000 3.865415 2.535571 4.667179 5.063229 2.950997 1.526402 2.522863 0.000000 4.348511 2.963339 5.467070 5.479101 2.524969 2.524925 1.525420 1.525404 0.000000 1.082973 2.178756 2.213152 2.215647 2.795446 2.819764 4.206073 4.222162 4.567705 0.000000 2.137454 1.099718 2.691426 2.673957 2.140638 2.140115 2.768460 2.768141 3.319233 3.069471 0.000000 2.211830 3.474343 1.083256 2.221855 4.706196 3.960350 5.988946 5.423721 6.276631 2.501568 3.733917 0.000000 2.226172 2.757061 1.083028 2.221043 4.182620 3.298048 5.170744 4.487043 5.471956 3.107283 2.502078 1.819296 0.000000 2.226341 2.757278 2.221524 1.083074 3.356586 4.161311 4.531192 5.154527 5.491869 3.110139 2.470752 3.097773 2.506361 0.000000 2.211692 3.474248 2.221804 1.083142 3.989395 4.703772 5.445799 5.987785 6.293817 2.504917 3.712691 2.507765 3.097336 1.819099 0.000000 2.723786 2.169989 4.199550 3.710029 1.097885 2.828051 2.155122 3.379702 2.820577 2.565846 3.056025 4.874996 4.733433 3.992101 4.158355 0.000000 2.756679 2.170935 3.988252 3.074198 1.096699 3.479561 2.154756 3.940149 3.467970 3.139866 2.463643 4.878933 4.374543 2.890386 3.607461 1.757071 0.000000 2.757475 2.171552 3.026160 3.955067 3.479859 1.096603 3.940094 2.154155 3.467561 3.177337 2.463486 3.575197 2.802206 4.322427 4.859754 3.831113 4.313702 0.000000 2.723283 2.169699 3.664148 4.196747 2.827738 1.097936 3.379670 2.155302 2.820744 2.593382 3.055419 4.110076 3.920565 4.728847 4.887357 2.686370 3.830540 1.756921 0.000000 4.656017 3.480203 5.957637 5.401733 2.157589 3.937168 1.095879 3.467635 2.156744 4.858098 3.771962 6.844698 6.150959 5.223580 6.024377 2.449096 2.493305 4.971997 4.186154 0.000000 4.208823 2.826452 5.201249 4.798519 2.155663 3.375436 1.096955 2.817184 2.155232 4.777882 2.611337 6.209820 5.113107 4.406515 5.641709 3.057238 2.451761 4.185963 4.064028 1.761886 0.000000 4.208872 2.826562 4.782722 5.182021 3.375570 2.155575 2.817189 1.096998 2.155219 4.792944 2.611031 5.633709 4.377130 5.079841 6.195577 4.064135 4.186051 2.451283 3.057399 3.814995 2.668866 0.000000 4.655909 3.480198 5.364172 5.943860 3.937156 2.157456 3.467642 1.095842 2.156762 4.881707 3.771494 5.989922 5.157971 6.127945 6.843241 4.186143 4.972023 2.492356 2.449376 4.290207 3.814998 1.761867 0.000000 5.387222 3.949044 6.439923 6.449934 3.469832 3.469699 2.157271 2.157155 1.095846 5.656757 4.118415 7.281652 6.340117 6.356955 7.296135 3.817439 4.289757 4.289131 3.817595 2.500462 2.452652 2.452508 2.500359 0.000000 4.554878 3.387623 5.792019 5.811812 2.818370 2.818309 2.154940 2.154809 1.097078 4.511358 4.014773 6.476676 5.959465 5.991354 6.505887 2.671315 3.812948 3.812444 2.671457 2.451836 3.057418 3.057333 2.451692 1.762256 0.000000 3.4508794 1.0129102 0.8465319 -9.87512 -9.87495 -9.87318 -9.87289 -0.79522 -0.74463 -0.66599 -0.66262 -0.55453 -0.54188 -0.52355 -0.50133 -0.48829 -0.43858 -0.42215 -0.39930 -0.38176 -0.37970 -0.35222 -0.33529 -0.32151 -0.31061 -0.30977 -0.28903 -0.28749 -0.26363 -0.26126 -0.25819 -0.23654 -0.22837 0.09131 0.09610 0.10365 0.11070 0.11141 0.11942 0.11999 0.13509 0.14232 0.15683 0.16008 0.16057 0.18246 0.19386 0.19638 0.20141 0.21462 0.22135 0.22399 0.22529 0.23264 0.23340 0.25525 0.26343 0.27018 0.28838 0.29473 0.29629 0.30744 0.30972 0.32138 0.32731 0.35476 0.36033 0.37761 0.38114 0.38163 0.39068 0.43385 0.45049 0.46870 0.47296 0.48847 0.49556 0.51068 0.52105 0.54080 0.54682 0.56158 0.62248 0.70799 0.75433 0.77054 0.78364 0.84765 0.92444 0.92547 0.96022 0.97843 0.97927 1.02642 1.03617 1.08132 1.08968 1.12804 1.12915 1.14835 1.16016 1.18973 1.21246 1.21921 1.23907 1.28317 1.30679 1.31344 1.39232 1.46891 1.48407 22.43329 22.53186 22.60908 22.61879 22.65702 22.68242 22.70027 22.71243 22.71773 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 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 -9.88773 -9.88447 -9.88225 -9.88206 -9.87521 -9.87512 -9.87495 -9.87318 -9.87289 -0.79522 -0.74463 -0.66599 -0.66262 -0.55453 -0.54188 -0.52355 -0.50133 -0.48829 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3.788344 1.110998 2.817620 2.181151 3.388237 2.830589 2.621974 3.084949 4.973598 4.819062 4.062359 4.240127 0.000000 2.771904 2.188565 4.053338 3.119533 1.107642 3.506713 2.196919 3.990745 3.519633 3.172212 2.501136 4.954690 4.438025 2.927966 3.655781 1.779824 0.000000 2.771855 2.188539 3.116175 4.051338 3.506791 1.107652 3.990787 2.196847 3.519575 3.174657 2.501282 3.653082 2.922280 4.435074 4.953364 3.823978 4.349016 0.000000 2.762602 2.178446 3.785306 4.289271 2.817618 1.110988 3.388183 2.181158 2.830534 2.623737 3.084944 4.236826 4.057838 4.819009 4.974320 2.633928 3.823937 1.779757 0.000000 4.728707 3.527331 6.082711 5.503765 2.192051 3.988080 1.107648 3.515157 2.193547 4.962388 3.818792 6.982250 6.267856 5.305288 6.127862 2.506944 2.535492 5.039111 4.215441 0.000000 4.249541 2.845897 5.295860 4.894734 2.181056 3.393018 1.110295 2.829527 2.179194 4.845790 2.631029 6.311673 5.197293 4.497031 5.745573 3.094683 2.512234 4.225358 4.070281 1.780126 0.000000 4.249354 2.845711 4.893258 5.294688 3.392938 2.181013 2.829496 1.110297 2.179218 4.846651 2.630859 5.744399 4.494639 5.195436 6.310799 4.070249 4.225174 2.512198 3.094665 3.839430 2.653851 0.000000 4.728635 3.527248 5.501053 6.081940 3.988111 2.192076 3.515122 1.107640 2.193504 4.963971 3.818748 6.125144 5.300818 6.266653 6.982162 4.215524 5.039087 2.535390 2.507015 4.360540 3.839405 1.780157 0.000000 5.472847 4.011988 6.597031 6.597941 3.517247 3.517235 2.193415 2.193451 1.107591 5.752999 4.198811 7.438023 6.504213 6.505670 7.439298 3.841229 4.364395 4.364361 3.841198 2.536233 2.502496 2.502591 2.536207 0.000000 4.607077 3.414997 5.911776 5.913253 2.833215 2.833147 2.180209 2.180212 1.110193 4.574345 4.060056 6.598190 6.087571 6.089871 6.600285 2.655693 3.842622 3.842495 2.655602 2.504885 3.092110 3.092131 2.504855 1.781051 0.000000 3.3770578 0.9694042 0.8129395 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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3642 LenP2D= 13104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.89D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -351.753937411342 -351.828285456519 -0.074348045177 -352.015886080100 -0.187600623580 -352.016409811167 -0.000523731067 -352.017617127870 -0.001207316703 -352.017637019430 -0.000019891560 -352.017638539281 -0.000001519851 -352.017447598521 0.000190940760 -352.017448056697 -0.000000458176 -352.017448058297 -0.000000001600 -352.017448065765 -0.000000007469 -352.017448066228 -0.000000000463 -352.017448066242 -0.000000000014 -352.017448066246 -0.000000000004 -352.017448066 14 3.506812740779e+02 -1.761110777022e+03 5.858898872315e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29231464. IVT= 64960 IEndB= 64960 NGot= 2818572288 MDV= 2790356073 LenX= 2790356073 LenY= 2790340748 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.70347392e-02 1.86940851e-03 -2.59817249e-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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028046119 0.000157954 -0.003885677 -0.006134285 -0.000318093 -0.007216391 0.018671868 -0.025076940 0.003165025 0.019229450 0.024959112 0.003857272 0.000318600 0.001593232 0.002319079 0.000184707 -0.001354777 0.002002977 -0.002448439 0.003863652 -0.001653740 -0.002381750 -0.003928296 -0.001627931 -0.004643740 -0.000029275 0.001688180 0.001300779 0.000380496 -0.009770860 0.002403564 0.000009055 0.008317955 0.006185231 -0.004670511 -0.002139506 -0.002764191 -0.005040930 0.005544670 -0.002837928 0.004769362 0.005760698 0.006373051 0.004741824 -0.001933331 0.000202362 -0.000925716 -0.008060228 0.005344079 0.005295674 0.001675772 0.005499810 -0.005187558 0.001717817 0.000185464 0.000825438 -0.008046853 -0.004134414 0.006846003 -0.001085034 0.000177508 0.000395648 0.008256616 0.000199279 -0.000342991 0.008246437 -0.004072870 -0.006917331 -0.001057390 -0.007765192 -0.000026331 0.002017814 -0.001046822 -0.000018702 -0.008093371 0.028046119 0.007351133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -352.024557462652 -352.024571574214 -0.000014111562 -352.024571503165 0.000000071049 -352.024571672103 -0.000000168938 -352.024571672754 -0.000000000651 -352.024571673053 -0.000000000299 -352.024571673067 -0.000000000014 -352.024571673060 0.000000000006 -352.024571673 8 3.500128323175e+02 -1.745010366126e+03 5.782593026947e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29229632. IVT= 64960 IEndB= 64960 NGot= 2818572288 MDV= 2790356073 LenX= 2790356073 LenY= 2790340748 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= 7503 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 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 -9.895999 -9.891827 -9.889687 -9.889605 -9.882165 -9.882156 -9.881927 -9.879627 -9.879603 -0.774434 -0.735702 -0.660863 -0.656593 -0.551331 -0.538887 -0.523318 -0.496358 -0.486615 -0.430560 -0.415584 -0.395032 -0.377116 -0.376708 -0.350261 -0.330884 -0.320880 -0.311583 -0.310373 -0.287772 -0.286061 -0.264032 -0.259422 -0.258251 -0.237281 -0.227326 0.089458 0.089824 0.100621 0.101103 0.108218 0.111557 0.115734 0.129286 0.139980 0.148595 0.154943 0.155219 0.174709 0.187740 0.190304 0.195464 0.202547 0.211978 0.218006 0.221025 0.226422 0.230149 0.249152 0.262572 0.266003 0.284492 0.288110 0.288870 0.302374 0.303382 0.314228 0.325850 0.346947 0.355865 0.368718 0.370872 0.379977 0.387596 0.424359 0.435795 0.439053 0.454439 0.458954 0.482296 0.492338 0.508038 0.525398 0.527537 0.548531 0.628011 0.703112 0.749988 0.775546 0.784876 0.839752 0.917205 0.921709 0.958322 0.969101 0.973219 1.020834 1.028176 1.067716 1.080740 1.117984 1.120588 1.133455 1.146499 1.167030 1.196238 1.196876 1.208414 1.254974 1.286621 1.286914 1.377409 1.461211 1.473070 22.434976 22.529510 22.598093 22.610403 22.638628 22.666701 22.679085 22.702025 22.705029 15.957616 15.958546 15.958896 15.956837 15.959206 15.958154 15.958176 15.957186 15.958126 1.409346 1.325085 1.427040 1.397629 1.438100 1.326545 1.369879 1.276363 1.078440 0.927445 1.046769 1.019201 0.959262 1.009483 1.117280 1.218308 1.145399 1.058238 1.212460 1.120747 1.126954 1.065907 1.285357 1.315064 1.328847 1.378525 1.068505 0.984648 1.032898 1.345373 1.057807 1.032977 1.094696 1.132578 1.012077 1.236027 1.067357 0.827265 1.260603 1.234076 1.295628 1.247179 1.407060 1.297857 1.250103 1.141668 1.246971 1.073258 0.973026 1.290523 1.219851 1.686003 1.319803 1.350593 1.001184 1.385304 1.551775 1.286602 1.810164 1.399349 1.744157 1.556378 1.313789 1.478796 2.085152 2.714850 2.051891 2.703616 2.086455 2.345942 2.449495 2.258993 2.554761 1.996430 2.293175 1.710101 1.478720 1.930752 1.663725 2.104761 2.941694 2.959024 3.054454 3.022169 3.123773 3.044620 3.137619 2.877908 2.880563 2.775268 2.566764 2.644062 2.620632 2.550312 2.673504 2.715719 2.668779 2.748408 2.782756 2.657495 2.691121 2.697492 2.870818 2.996712 57.426852 57.419284 57.405904 57.405734 57.384923 57.394222 57.364985 57.389427 57.381553 3.500128323175D+02 PT380.200S 2017-07-14T17:22:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C C H H H H H H H H H H H H H H H H -0.172808 0.019128 -0.540526 -0.542491 -0.469698 -0.469490 -0.418204 -0.417867 -0.392523 0.261982 0.192855 0.239108 0.227553 0.227623 0.239419 0.197487 0.213352 0.213076 0.198061 0.200889 0.197772 0.197427 0.200968 0.202489 0.194417 0.00000 -9.88216 -9.88193 -9.87963 -9.87960 -0.77443 -0.73570 -0.66086 -0.65659 -0.55133 -0.53889 -0.52332 -0.49636 -0.48662 -0.43056 -0.41558 -0.39503 -0.37712 -0.37671 -0.35026 -0.33088 -0.32088 -0.31158 -0.31037 -0.28777 -0.28606 -0.26403 -0.25942 -0.25825 -0.23728 -0.22733 0.08946 0.08982 0.10062 0.10110 0.10822 0.11156 0.11573 0.12929 0.13998 0.14859 0.15494 0.15522 0.17471 0.18774 0.19030 0.19546 0.20255 0.21198 0.21801 0.22103 0.22642 0.23015 0.24915 0.26257 0.26600 0.28449 0.28811 0.28887 0.30237 0.30338 0.31423 0.32585 0.34695 0.35586 0.36872 0.37087 0.37998 0.38760 0.42436 0.43579 0.43905 0.45444 0.45895 0.48230 0.49234 0.50804 0.52540 0.52754 0.54853 0.62801 0.70311 0.74999 0.77555 0.78488 0.83975 0.91720 0.92171 0.95832 0.96910 0.97322 1.02083 1.02818 1.06772 1.08074 1.11798 1.12059 1.13346 1.14650 1.16703 1.19624 1.19688 1.20841 1.25497 1.28662 1.28691 1.37741 1.46121 1.47307 22.43498 22.52951 22.59809 22.61040 22.63863 22.66670 22.67909 22.70202 22.70503 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 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 -9.89600 -9.89183 -9.88969 -9.88960 -9.88216 -9.88216 -9.88193 -9.87963 -9.87960 -0.77443 -0.73570 -0.66086 -0.65659 -0.55133 -0.53889 -0.52332 -0.49636 -0.48662 -0.43056 -0.41558 -0.39503 -0.37712 -0.37671 -0.35026 -0.33088 -0.32088 -0.31158 -0.31037 -0.28777 -0.28606 -0.26403 -0.25942 -0.25825 -0.23728 -0.22733 0.08946 0.08982 0.10062 0.10110 0.10822 0.11156 0.11573 0.12929 0.13998 0.14859 0.15494 0.15522 0.17471 0.18774 0.19030 0.19546 0.20255 0.21198 0.21801 0.22103 0.22642 0.23015 0.24915 0.26257 0.26600 0.28449 0.28811 0.28887 0.30237 0.30338 0.31423 0.32585 0.34695 0.35586 0.36872 0.37087 0.37998 0.38760 0.42436 0.43579 0.43905 0.45444 0.45895 0.48230 0.49234 0.50804 0.52540 0.52754 0.54853 0.62801 0.70311 0.74999 0.77555 0.78488 0.83975 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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 1 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.17427 0.81421 0.73374 0.51873 0.84567 0.88868 0.90092 0.01115 0.10519 0.17552 1.17434 0.81410 0.72744 0.55557 0.86150 0.86230 0.89125 0.00031 -0.01693 0.11823 1.17423 0.81441 0.73106 0.59450 0.90457 0.84727 0.92324 0.18383 0.11416 0.23222 1.17423 0.81441 0.73107 0.59455 0.90462 0.84743 0.92298 0.18394 0.11468 0.23171 1.17431 0.81420 0.72242 0.63529 0.86907 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-6.66486356e-02 5.61918316e-05 -2.35300221e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1694 0.0001 -0.0598 0.1797 -58.7885 -58.2447 -55.9336 0.0046 -0.9994 -0.0126 -1.1329 -0.5891 1.7220 0.0046 -0.9994 -0.0126 0.1034 0.1658 -1.6280 2.2649 0.0909 -7.2428 2.4972 0.0804 0.9288 -0.0151 -1515.0395 -442.1166 -142.8899 -0.8477 -36.7637 -0.9960 -0.5665 -1.4874 -0.6181 -314.2122 -271.3834 -99.1044 -0.2375 4.1616 -0.2718 0 -352.0245717 3.459E-9 8.395E-5 -0.8422533,-0.4380126,1.2802659,0.0034252,-0.7430537,-0.0093414 C01 [X(C9H16)] -0.0666486 0.0000562 -0.02353 @ 0.000032653 0.000002268 0.000454793 0.000100686 0.000041372 -0.000189749 -0.000055155 0.000212777 -0.000213725 -0.000075479 -0.000217528 -0.000242251 -0.000047974 -0.000087053 -0.000032112 -0.000054435 0.000059364 -0.000038645 0.000009200 -0.000064259 0.000023939 0.000008127 0.000061856 0.000027472 0.000041580 -0.000002720 -0.000002715 0.000074144 -0.000007887 0.000012240 -0.000041530 -0.000009775 0.000001550 -0.000011499 -0.000025558 0.000052036 0.000012392 0.000052985 0.000015797 0.000012963 -0.000051223 0.000016933 -0.000011474 0.000037735 0.000058582 0.000018785 0.000039996 0.000035494 0.000014930 0.000024060 0.000027326 0.000021114 -0.000018664 0.000028132 0.000017582 -0.000036036 0.000031130 -0.000007718 -0.000002550 -0.000031063 -0.000014810 0.000029068 -0.000012490 -0.000015563 -0.000033099 -0.000013075 -0.000002126 -0.000002029 -0.000031019 0.000000881 -0.000000035 0.000015344 -0.000027275 -0.000003066 0.000006076 108.0963 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)/rA:25CCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1s3;s2;s2;s5;s6;s7s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000141725 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)/rA:25CCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1s3;s2;s2;s5;s6;s7s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29157.inp" -scrdir="/scratch/" chk=000141725-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 000141725 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000450 0.000084 0.007371 0.002485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.540623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 464.7136536231 122 280 122 35 35 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 25 25 25 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 0 108.0963 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)/rA:25CCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1s3;s2;s2;s5;s6;s7s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.527550 0.000000 1.535689 2.660228 0.000000 1.535768 2.660477 1.540679 0.000000 2.542862 1.551515 3.940391 3.407405 0.000000 2.542758 1.551398 3.404915 3.939640 2.545502 0.000000 3.922360 2.568731 5.189250 4.796145 1.547709 2.981974 0.000000 3.922274 2.568640 4.794190 5.188779 2.981992 1.547694 2.552283 0.000000 4.417142 3.006339 5.603954 5.604969 2.555366 2.555328 1.547746 1.547752 0.000000 1.099085 2.212050 2.244591 2.244609 2.853814 2.855362 4.286565 4.287601 4.650399 0.000000 2.151425 1.113838 2.763630 2.762767 2.169541 2.169538 2.809010 2.808958 3.374776 3.102377 0.000000 2.275260 3.565240 1.094120 2.271689 4.808629 4.069965 6.112602 5.548676 6.415015 2.543090 3.809734 0.000000 2.262590 2.841974 1.095356 2.267473 4.270912 3.422012 5.282666 4.621489 5.612798 3.143114 2.566957 1.838248 0.000000 2.262642 2.842300 2.267511 1.095359 3.425911 4.269810 4.624666 5.281929 5.614402 3.143093 2.565368 3.156104 2.558426 0.000000 2.275216 3.565466 2.271603 1.094112 4.072243 4.808439 5.550590 6.112614 6.416408 2.542922 3.808661 2.572428 3.156021 1.838361 0.000000 2.762688 2.178531 4.289324 3.788344 1.110998 2.817620 2.181151 3.388237 2.830589 2.621975 3.084948 4.973598 4.819062 4.062359 4.240127 0.000000 2.771904 2.188565 4.053337 3.119533 1.107643 3.506714 2.196920 3.990745 3.519634 3.172213 2.501136 4.954690 4.438024 2.927966 3.655781 1.779824 0.000000 2.771856 2.188538 3.116175 4.051339 3.506791 1.107652 3.990788 2.196847 3.519575 3.174657 2.501282 3.653082 2.922280 4.435074 4.953364 3.823978 4.349016 0.000000 2.762602 2.178446 3.785305 4.289271 2.817617 1.110988 3.388183 2.181158 2.830534 2.623737 3.084944 4.236827 4.057838 4.819009 4.974320 2.633928 3.823937 1.779757 0.000000 4.728708 3.527331 6.082711 5.503765 2.192052 3.988080 1.107648 3.515157 2.193548 4.962388 3.818792 6.982251 6.267856 5.305289 6.127863 2.506944 2.535493 5.039111 4.215442 0.000000 4.249541 2.845896 5.295859 4.894734 2.181056 3.393017 1.110295 2.829527 2.179195 4.845791 2.631028 6.311673 5.197293 4.497030 5.745573 3.094683 2.512234 4.225357 4.070281 1.780126 0.000000 4.249355 2.845711 4.893258 5.294688 3.392937 2.181013 2.829497 1.110297 2.179218 4.846652 2.630859 5.744400 4.494640 5.195436 6.310799 4.070249 4.225174 2.512198 3.094665 3.839430 2.653851 0.000000 4.728635 3.527248 5.501052 6.081940 3.988111 2.192076 3.515122 1.107640 2.193504 4.963971 3.818747 6.125144 5.300817 6.266653 6.982162 4.215524 5.039087 2.535390 2.507014 4.360540 3.839405 1.780156 0.000000 5.472847 4.011987 6.597031 6.597942 3.517246 3.517235 2.193415 2.193451 1.107591 5.752999 4.198811 7.438024 6.504213 6.505669 7.439298 3.841229 4.364395 4.364360 3.841198 2.536232 2.502497 2.502591 2.536207 0.000000 4.607077 3.414996 5.911775 5.913253 2.833214 2.833147 2.180209 2.180212 1.110193 4.574345 4.060056 6.598190 6.087571 6.089871 6.600285 2.655692 3.842622 3.842495 2.655601 2.504886 3.092111 3.092130 2.504855 1.781051 0.000000 C9H16 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 0 108.0963 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)/rA:25CCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1s3;s2;s2;s5;s6;s7s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 3.3770580 0.9694042 0.8129394 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= 3741 NPrTT= 18382 LenC2= 3642 LenP2D= 13104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.89D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -351.787452078719 -351.853965675731 -0.066513597012 -352.023011998362 -0.169046322631 -352.023375097020 -0.000363098658 -352.024664332213 -0.001289235193 -352.024685929065 -0.000021596852 -352.024688859467 -0.000002930402 -352.024570623241 0.000118236226 -352.024570952748 -0.000000329507 -352.024570952491 0.000000000257 -352.024570959472 -0.000000006980 -352.024570959777 -0.000000000305 -352.024570959789 -0.000000000012 -352.024570959795 -0.000000000006 -352.024570960 14 3.500128367614e+02 -1.745010355949e+03 5.782592946047e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29229596. IVT= 64924 IEndB= 64924 NGot= 939524096 MDV= 911307917 LenX= 911307917 LenY= 911292592 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29234164. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.90D-15 1.28D-09 XBig12= 8.04D+01 3.47D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.90D-15 1.28D-09 XBig12= 3.12D+00 4.04D-01. 75 vectors produced by pass 2 Test12= 3.90D-15 1.28D-09 XBig12= 5.94D-03 1.98D-02. 75 vectors produced by pass 3 Test12= 3.90D-15 1.28D-09 XBig12= 6.85D-07 1.69D-04. 30 vectors produced by pass 4 Test12= 3.90D-15 1.28D-09 XBig12= 5.07D-11 8.70D-07. 3 vectors produced by pass 5 Test12= 3.90D-15 1.28D-09 XBig12= 1.60D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 333 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.653 0.001 90.057 -0.880 0.004 77.699 144.958 0.003 142.322 -3.460 0.007 138.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT743.200S 2017-07-14T17:25:48.000+02:00 -9.89600 -9.89183 -9.88969 -9.88960 -9.88216 -9.88216 -9.88193 -9.87963 -9.87960 -0.77443 -0.73570 -0.66086 -0.65659 -0.55133 -0.53889 -0.52332 -0.49636 -0.48662 -0.43056 -0.41558 -0.39503 -0.37712 -0.37671 -0.35026 -0.33088 -0.32088 -0.31158 -0.31037 -0.28777 -0.28606 -0.26403 -0.25942 -0.25825 -0.23728 -0.22733 0.08946 0.08982 0.10062 0.10110 0.10822 0.11156 0.11573 0.12929 0.13998 0.14859 0.15494 0.15522 0.17471 0.18774 0.19030 0.19546 0.20255 0.21198 0.21801 0.22103 0.22642 0.23015 0.24915 0.26257 0.26600 0.28449 0.28811 0.28887 0.30237 0.30338 0.31423 0.32585 0.34695 0.35586 0.36872 0.37087 0.37998 0.38760 0.42436 0.43579 0.43905 0.45444 0.45895 0.48230 0.49234 0.50804 0.52540 0.52754 0.54853 0.62801 0.70311 0.74999 0.77555 0.78488 0.83975 0.91720 0.92171 0.95832 0.96910 0.97322 1.02083 1.02818 1.06772 1.08074 1.11798 1.12059 1.13346 1.14650 1.16703 1.19624 1.19688 1.20841 1.25497 1.28662 1.28691 1.37741 1.46121 1.47307 22.43498 22.52951 22.59809 22.61040 22.63863 22.66670 22.67909 22.70202 22.70503 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 C C C C C C C C C H H H H H H H H H H H H H H H H -0.168086 0.011906 -0.519506 -0.519624 -0.449296 -0.449309 -0.402227 -0.402186 -0.384732 0.242088 0.182122 0.231804 0.220692 0.220702 0.231823 0.187625 0.209246 0.209240 0.187671 0.196253 0.190691 0.190670 0.196255 0.198290 0.187889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.074003 0.194028 -0.067010 -0.067100 -0.052425 -0.052399 -0.015283 -0.015261 0.001447 0.00000 -6.66875655e-02 -8.12803024e-05 2.34183869e-02 1.06652672e+02 7.54011061e-04 9.00572720e+01 -8.79971243e-01 4.01134255e-03 7.76991234e+01 -30.5336 -11.1289 -0.0002 0.0004 0.0005 24.9249 80.4718 103.5780 154.4628 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 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 80.1374 103.5751 154.3963 218.0288 247.7062 324.1577 381.9471 408.1583 436.4290 449.4120 507.8956 756.3464 781.5884 789.1334 811.3032 824.2385 858.8993 873.5462 874.0832 898.6484 935.5744 952.5606 987.3127 1032.4350 1046.5024 1052.7423 1056.4510 1076.5430 1101.8868 1104.7399 1111.0940 1162.5190 1173.5693 1187.6528 1204.7848 1238.0117 1255.2325 1256.6395 1274.1776 1298.4790 1326.1648 1331.5464 1334.9673 1340.0435 1347.6632 1380.9777 1438.9317 1456.5826 1460.0071 1460.3178 1466.6563 1467.2334 1474.8221 2930.3681 2954.2612 2960.1159 2961.7415 2962.1299 2963.6000 3019.1189 3023.0082 3025.4995 3026.7433 3038.4999 3081.3084 3084.4433 3095.7056 3181.2959 3200.2444 2.6876 2.6846 2.4404 1.7566 2.3850 2.3561 2.0951 2.7525 2.9731 2.5124 1.4929 1.4294 1.4573 1.4098 1.3030 2.7242 1.9500 1.8823 2.7023 1.4590 2.4546 2.4771 1.5591 1.2453 1.7829 1.1101 1.2926 1.3447 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