Gaussian 09 GINC-KIMIK2021 CBGUSER 000079550 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:10,9,6,7,4,5,3,8,2,1/E:(3,4)(5,6)/CRV:8.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s1;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20021.inp" -scrdir="/scratch/" chk=000079550.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 000079550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 8 9 8 4 5 8 11 6 12 13 7 14 15 7 16 17 18 19 10 20 21 22 23 24 1.3777 1.4614 1.2079 1.5435 1.5432 1.513 1.1184 1.5394 1.1014 1.1071 1.5395 1.1074 1.1013 1.5422 1.1035 1.103 1.1031 1.1035 1.5149 1.1045 1.105 1.096 1.0973 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 8 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 7 7 16 5 5 5 6 6 18 1 1 2 1 1 1 10 10 20 9 9 9 22 22 23 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 5 8 11 8 11 11 6 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 2 3 3 10 20 21 20 21 21 22 23 24 23 24 24 118.4547 105.6983 111.0242 109.7275 111.132 109.8095 109.3915 105.6906 111.4547 110.6853 112.0016 110.3316 106.7418 105.7661 110.6338 111.4652 110.3493 111.9813 106.7092 107.3324 110.7519 110.7731 110.5696 111.1348 106.3239 107.3656 110.733 110.7785 111.1085 110.5838 106.3155 121.8518 108.1123 130.0339 109.8902 108.5109 100.9691 112.5683 113.2593 110.9412 111.5044 111.5423 111.0471 107.8603 107.4822 107.1938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 5 5 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 20 20 20 21 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 2 3 10 20 21 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 2 1 2 1 2 7 16 17 7 16 17 7 16 17 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 22 23 24 22 23 24 22 23 24 -1.4908 178.9805 -77.5538 45.9183 162.586 -27.9436 -149.848 91.5176 -148.5553 89.5403 -29.0941 90.4001 -31.5043 -150.1387 27.6295 -91.8701 149.5632 148.1709 28.6713 -89.8953 -90.6595 149.8409 31.2742 -119.2056 61.3172 123.451 -56.0262 2.0366 -177.4406 17.5683 -103.2183 139.0589 139.1202 18.3335 -99.3892 -102.126 137.0873 19.3646 -16.7409 -138.1964 104.0997 102.9459 -18.5096 -136.2135 -138.3426 100.2018 -17.502 -0.5184 120.7014 -121.4817 120.3834 -118.3969 -0.58 -121.7819 -0.5621 117.2547 -171.6736 -51.014 68.4864 67.2626 -172.0778 -52.5774 -59.6021 61.0575 -179.4421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3740 LenP2D= 13086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.15D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00328 0.00515 0.00587 0.00863 0.01965 0.02036 0.02074 0.04057 0.04204 0.04236 0.04486 0.04748 0.04857 0.04920 0.05127 0.05418 0.05587 0.05653 0.05727 0.05782 0.05811 0.06228 0.06919 0.06960 0.07197 0.07232 0.08755 0.09398 0.11288 0.11727 0.13227 0.13797 0.15624 0.16000 0.16135 0.19529 0.20454 0.22251 0.24411 0.25003 0.26145 0.26500 0.27060 0.27400 0.28459 0.29805 0.30747 0.31066 0.31984 0.32870 0.32903 0.33137 0.33223 0.33299 0.33335 0.33346 0.33373 0.33530 0.33552 0.33654 0.34015 0.34163 0.38410 0.50470 0.89289 RFO step: Lambda=-1.93350491D-07. 1 2 3 0.00185963 0.00000207 0.00000000 0.00000195 0.00000116 0.00000116 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.64750 2.82816 2.37091 2.94343 2.94225 2.86431 2.08713 2.93909 2.08686 2.09047 2.94152 2.08984 2.08663 2.96246 2.08900 2.08714 2.08718 2.08880 2.89406 2.08692 2.08224 2.09003 2.08582 2.08404 2.03274 1.78196 1.96349 1.92420 1.96591 1.92752 1.89890 1.81784 1.96502 1.89160 1.97045 1.93420 1.88365 1.82083 1.88967 1.96388 1.93462 1.97043 1.88330 1.84822 1.92587 1.94097 1.92506 1.95764 1.86710 1.84962 1.93872 1.92800 1.95597 1.92597 1.86666 2.14689 1.94242 2.19387 1.93263 1.89399 1.80826 1.94180 1.95631 1.92569 1.91631 1.93536 1.93204 1.88870 1.88817 1.90210 -0.02003 3.12378 -1.50129 0.63472 2.68139 -0.70567 -2.84635 1.35453 -2.81733 1.32517 -0.75714 1.34283 -0.79785 -2.88015 0.69491 -1.36640 2.83688 2.80490 0.74359 -1.33631 -1.35121 2.87066 0.79076 -2.11034 1.03354 2.17020 -0.96911 0.02701 -3.11230 0.44864 -1.63456 2.57954 2.58575 0.50255 -1.56654 -1.58203 2.61796 0.54887 -0.42116 -2.54961 1.66510 1.60910 -0.51936 -2.58784 -2.55884 1.59589 -0.47259 -0.01712 2.10025 -2.10471 2.06661 -2.09920 -0.02098 -2.13732 -0.01995 2.05828 -3.05562 -0.96935 1.14404 1.11970 -3.07721 -0.96382 -1.04581 1.04046 -3.12933 -0.00001 -0.00001 0.00013 -0.00003 0.00002 0.00005 -0.00003 -0.00005 0.00007 -0.00005 -0.00002 -0.00004 0.00006 0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00008 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00010 0.00003 0.00004 0.00003 0.00002 -0.00002 -0.00005 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00009 -0.00005 0.00006 -0.00003 -0.00005 0.00010 -0.00002 0.00006 0.00003 -0.00005 0.00004 -0.00005 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00016 0.00013 -0.00012 0.00013 -0.00010 0.00015 -0.00015 -0.00002 -0.00020 0.00017 -0.00009 0.00006 0.00008 -0.00003 0.00016 -0.00020 0.00009 -0.00009 0.00007 0.00003 0.00009 -0.00011 0.00011 -0.00015 0.00004 0.00003 -0.00007 0.00005 -0.00013 0.00009 0.00004 -0.00006 -0.00001 0.00006 0.00008 0.00002 0.00001 -0.00001 -0.00005 -0.00006 -0.00014 -0.00003 0.00004 -0.00001 0.00007 0.00007 -0.00024 0.00003 0.00027 0.00033 0.00028 0.00019 0.00043 0.00033 0.00030 0.00053 0.00044 0.00049 0.00072 0.00063 -0.00013 -0.00030 -0.00037 -0.00025 -0.00042 -0.00049 -0.00041 -0.00058 -0.00065 0.00004 0.00031 0.00003 0.00030 0.00002 0.00029 -0.00021 -0.00040 -0.00043 -0.00051 -0.00071 -0.00074 -0.00042 -0.00062 -0.00065 0.00004 0.00022 0.00019 0.00026 0.00044 0.00041 0.00035 0.00053 0.00050 0.00010 -0.00005 -0.00003 0.00028 0.00013 0.00015 0.00031 0.00016 0.00018 0.00038 0.00027 0.00036 0.00030 0.00019 0.00028 0.00042 0.00031 0.00040 -0.00012 0.00008 0.00002 -0.00010 0.00018 0.00006 -0.00007 -0.00032 0.00016 -0.00006 -0.00006 -0.00006 0.00013 0.00008 0.00002 0.00003 0.00004 -0.00002 -0.00013 -0.00002 0.00002 -0.00004 0.00004 0.00010 0.00000 0.00003 0.00000 0.00018 -0.00018 0.00002 -0.00004 -0.00018 -0.00003 -0.00007 0.00009 0.00025 -0.00007 0.00011 -0.00001 -0.00016 0.00007 0.00006 -0.00008 -0.00002 0.00003 0.00001 0.00003 0.00004 -0.00009 0.00005 -0.00023 0.00023 -0.00009 0.00014 -0.00009 0.00016 0.00007 -0.00024 -0.00049 0.00004 0.00030 0.00006 0.00015 -0.00007 -0.00005 0.00021 0.00000 0.00012 -0.00018 -0.00011 0.00075 0.00090 -0.00101 -0.00121 -0.00112 -0.00056 -0.00053 -0.00039 -0.00036 -0.00034 -0.00019 -0.00044 -0.00042 -0.00027 -0.00060 -0.00073 -0.00054 -0.00067 -0.00080 -0.00061 -0.00082 -0.00096 -0.00077 -0.00272 -0.00258 -0.00264 -0.00249 -0.00252 -0.00237 0.00150 0.00145 0.00154 0.00140 0.00135 0.00144 0.00156 0.00151 0.00160 0.00153 0.00174 0.00185 0.00162 0.00183 0.00194 0.00161 0.00182 0.00193 -0.00185 -0.00215 -0.00223 -0.00180 -0.00210 -0.00218 -0.00187 -0.00217 -0.00225 -0.00207 -0.00182 -0.00182 -0.00184 -0.00158 -0.00158 -0.00191 -0.00166 -0.00165 -0.00003 0.00004 0.00008 -0.00013 0.00013 0.00016 -0.00009 -0.00025 0.00019 -0.00012 -0.00002 -0.00010 0.00016 0.00006 0.00000 0.00005 0.00006 -0.00004 -0.00010 -0.00001 0.00002 -0.00003 0.00006 0.00008 -0.00017 0.00016 -0.00012 0.00031 -0.00028 0.00017 -0.00018 -0.00019 -0.00023 0.00010 0.00000 0.00031 0.00002 0.00009 0.00015 -0.00035 0.00017 -0.00003 -0.00001 0.00001 0.00012 -0.00011 0.00014 -0.00011 -0.00005 0.00008 -0.00031 0.00029 -0.00021 0.00022 -0.00005 0.00011 0.00006 -0.00017 -0.00041 0.00006 0.00032 0.00006 0.00010 -0.00012 -0.00019 0.00019 0.00004 0.00012 -0.00011 -0.00005 0.00051 0.00092 -0.00074 -0.00088 -0.00084 -0.00036 -0.00011 -0.00005 -0.00006 0.00019 0.00025 0.00005 0.00030 0.00035 -0.00073 -0.00103 -0.00090 -0.00092 -0.00123 -0.00110 -0.00123 -0.00154 -0.00141 -0.00268 -0.00226 -0.00262 -0.00220 -0.00251 -0.00209 0.00129 0.00105 0.00110 0.00088 0.00065 0.00070 0.00113 0.00089 0.00095 0.00157 0.00196 0.00204 0.00187 0.00227 0.00234 0.00196 0.00235 0.00243 -0.00175 -0.00220 -0.00225 -0.00152 -0.00197 -0.00203 -0.00156 -0.00201 -0.00207 -0.00169 -0.00155 -0.00145 -0.00153 -0.00139 -0.00130 -0.00149 -0.00135 -0.00125 2.64746 2.82820 2.37099 2.94330 2.94237 2.86447 2.08704 2.93884 2.08705 2.09036 2.94150 2.08974 2.08679 2.96252 2.08900 2.08719 2.08724 2.08876 2.89397 2.08690 2.08225 2.09000 2.08588 2.08412 2.03257 1.78212 1.96337 1.92451 1.96563 1.92769 1.89872 1.81765 1.96479 1.89170 1.97046 1.93451 1.88367 1.82092 1.88982 1.96353 1.93479 1.97040 1.88330 1.84823 1.92599 1.94086 1.92520 1.95753 1.86705 1.84969 1.93841 1.92829 1.95576 1.92619 1.86660 2.14700 1.94248 2.19370 1.93222 1.89405 1.80858 1.94186 1.95641 1.92557 1.91612 1.93555 1.93207 1.88882 1.88806 1.90205 -0.01952 3.12470 -1.50202 0.63384 2.68055 -0.70603 -2.84646 1.35448 -2.81739 1.32537 -0.75689 1.34288 -0.79755 -2.87980 0.69419 -1.36743 2.83598 2.80398 0.74236 -1.33741 -1.35244 2.86912 0.78935 -2.11302 1.03128 2.16758 -0.97131 0.02450 -3.11438 0.44993 -1.63350 2.58064 2.58663 0.50320 -1.56584 -1.58090 2.61885 0.54981 -0.41959 -2.54765 1.66714 1.61097 -0.51709 -2.58549 -2.55688 1.59824 -0.47016 -0.01887 2.09805 -2.10696 2.06509 -2.10117 -0.02300 -2.13888 -0.02196 2.05621 -3.05731 -0.97090 1.14259 1.11817 -3.07860 -0.96512 -1.04730 1.03912 -3.13058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000024 0.006247 0.001860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.635865e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 8 9 8 4 5 8 11 6 12 13 7 14 15 7 16 17 18 19 10 20 21 22 23 24 1.401 1.4966 1.2546 1.5576 1.557 1.5157 1.1045 1.5553 1.1043 1.1062 1.5566 1.1059 1.1042 1.5677 1.1055 1.1045 1.1045 1.1053 1.5315 1.1043 1.1019 1.106 1.1038 1.1028 -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 = -0.0001|-DE/DX = 0.0001|-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 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 8 4 4 4 5 5 8 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 7 7 16 5 5 5 6 6 18 1 1 2 1 1 1 10 10 20 9 9 9 22 22 23 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 5 8 11 8 11 11 6 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 2 3 3 10 20 21 20 21 21 22 23 24 23 24 24 116.4672 102.0989 112.4999 110.2488 112.6384 110.4387 108.7991 104.1546 112.5871 108.3807 112.8985 110.8216 107.9254 104.3259 108.27 112.5222 110.8458 112.8972 107.9054 105.895 110.3442 111.2094 110.2976 112.1646 106.9769 105.9752 111.0803 110.4663 112.069 110.3498 106.9515 123.0079 111.2926 125.6994 110.7314 108.5177 103.6059 111.2571 112.0883 110.3341 109.7966 110.8882 110.6976 108.2147 108.184 108.982 -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 = -0.0001|-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 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 9 9 8 8 8 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 5 5 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 20 20 20 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 2 3 10 20 21 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 2 1 2 1 2 7 16 17 7 16 17 7 16 17 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 22 23 24 22 23 24 22 23 -1.1478 178.9792 -86.0173 36.3668 153.6324 -40.4317 -163.0836 77.6089 -161.4214 75.9267 -43.3807 76.9387 -45.7132 -165.0207 39.8155 -78.2891 162.5413 160.7092 42.6046 -76.5651 -77.4185 164.4769 45.3073 -120.9136 59.2175 124.343 -55.5259 1.5474 -178.3215 25.7051 -93.6532 147.7967 148.1525 28.7942 -89.7559 -90.6437 149.998 31.4479 -24.1306 -146.0819 95.403 92.1944 -29.7569 -148.272 -146.611 91.4377 -27.0774 -0.981 120.3357 -120.5909 118.408 -120.2753 -1.2019 -122.4596 -1.1429 117.9305 -175.0743 -55.5396 65.5488 64.154 -176.3113 -55.2229 -59.9204 59.6142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:10,9,6,7,4,5,3,8,2,1/E:(3,4)(5,6)/CRV:8.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s1;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261332 0.000000 2.341674 2.469691 0.000000 3.443400 3.120719 1.543507 0.000000 3.478970 3.088887 1.543241 2.460288 0.000000 4.728475 4.276251 2.457095 1.539392 2.483019 0.000000 4.745923 4.258809 2.458160 2.482438 1.539456 1.542166 0.000000 1.377734 1.207903 1.513013 2.519383 2.520789 3.745065 3.744934 0.000000 1.461408 2.723973 3.726611 4.707939 4.751665 6.070090 6.091759 2.439779 0.000000 2.436621 3.157199 4.387658 4.931151 5.620300 6.433238 6.777977 3.112364 1.514918 0.000000 2.326990 3.316655 1.118384 2.190563 2.191391 2.964723 2.969193 2.159546 3.786157 4.541958 0.000000 3.603623 3.761550 2.199796 1.101397 3.388198 2.202991 3.361304 3.036132 4.824590 4.851066 2.391497 0.000000 3.686080 2.741476 2.194358 1.107069 2.982262 2.186228 3.093195 2.578435 4.718116 4.726678 3.068835 1.772328 0.000000 3.724583 2.693343 2.193731 2.985020 1.107416 3.101079 2.186772 2.577680 4.769220 5.614384 3.068322 4.020570 3.120019 0.000000 3.663534 3.720019 2.199657 3.387153 1.101350 3.357572 2.202758 3.040668 4.899956 5.991610 2.391878 4.171597 4.018417 1.772195 0.000000 5.252195 5.173527 3.080034 2.188905 3.235874 1.103525 2.189040 4.479938 6.649133 6.992780 3.221757 2.365757 3.011829 4.037180 3.898981 0.000000 5.521073 4.690525 3.331695 2.188781 3.250601 1.103002 2.195799 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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 -18.79013 -18.75268 -10.01491 -9.94901 -9.90698 -9.89040 -9.88922 -9.88626 -9.88586 -9.88581 -1.01979 -0.93783 -0.76370 -0.70382 -0.65757 -0.64301 -0.59384 -0.52549 -0.50606 -0.48127 -0.46098 -0.43296 -0.41474 -0.40490 -0.39955 -0.37461 -0.36690 -0.35996 -0.34326 -0.33208 -0.30982 -0.29768 -0.29681 -0.29145 -0.28372 -0.27595 -0.26713 -0.24976 -0.22303 -0.02783 0.07334 0.08381 0.08922 0.09529 0.10726 0.11348 0.12001 0.13517 0.13958 0.15031 0.15788 0.16540 0.17121 0.17969 0.19235 0.19800 0.20441 0.21454 0.22510 0.23254 0.25385 0.26831 0.27542 0.28174 0.28277 0.28766 0.29141 0.29529 0.31008 0.31106 0.31594 0.33068 0.34394 0.35616 0.38033 0.38635 0.39424 0.43655 0.44769 0.45254 0.45715 0.48616 0.49278 0.50417 0.55198 0.56514 0.59547 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0.03438 0.01823 -0.14049 -0.06171 -0.02465 0.00645 0.02399 0.02438 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 1.13236 0.85929 0.95081 0.87791 0.99475 1.20406 1.24044 0.15270 0.38694 0.45872 1.13243 0.85924 0.97270 0.82646 1.29083 1.08643 1.04065 0.41866 0.24775 0.33755 1.17430 0.81404 0.72754 0.59973 0.86268 0.90921 0.86845 0.03938 0.13683 0.04779 1.17430 0.81421 0.72597 0.63005 0.85577 0.90731 0.89960 0.09021 0.19280 0.19690 1.17429 0.81421 0.72565 0.62908 0.84406 0.93333 0.88614 0.07873 0.25693 0.14415 1.17430 0.81426 0.72709 0.59948 0.86888 0.91692 0.87640 0.11243 0.21652 0.12867 1.17430 0.81426 0.72695 0.59957 0.88188 0.91361 0.86692 0.13163 0.21494 0.11063 1.17459 0.81383 0.80955 0.23173 0.89257 0.82135 0.75389 0.05361 0.09331 0.14706 1.17441 0.81421 0.75202 0.58812 0.69304 0.95142 0.94689 0.05619 0.15263 0.13256 1.17420 0.81439 0.72812 0.66884 0.92490 0.91284 0.89734 0.21178 0.18864 0.16498 0.50928 0.22784 0.51703 0.25245 0.51324 0.24801 0.51274 0.24580 0.51708 0.25257 0.51764 0.25955 0.51671 0.26463 0.51670 0.26477 0.51769 0.25984 0.51178 0.26422 0.51568 0.26657 0.51128 0.26829 0.51094 0.26184 0.50905 0.23389 0.0727 -1.2254 -0.8675 1.5031 -52.6629 -63.6607 -61.4113 -1.1535 -0.5180 -2.5129 6.5820 -4.4157 -2.1663 -1.1535 -0.5180 -2.5129 19.7039 23.1063 -14.1701 -9.1832 5.2233 -2.3465 -4.5931 5.4846 -6.7608 -4.0664 -1932.4005 -234.9253 -313.9438 -37.3581 19.3571 -23.3512 23.0441 14.3545 31.1382 -371.5350 -393.3993 -95.7913 8.2554 2.6649 -9.4092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,9,6,7,4,5,3,8,2,1/E:(3,4)(5,6)/CRV:8.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s1;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334940 0.000000 2.408827 2.467976 0.000000 3.545714 3.113840 1.557598 0.000000 3.573457 3.090603 1.556969 2.422164 0.000000 4.788140 4.387975 2.455580 1.555298 2.494741 0.000000 4.806494 4.374034 2.458958 2.492398 1.556587 1.567666 0.000000 1.400994 1.254629 1.515728 2.555482 2.557016 3.818250 3.820063 0.000000 1.496598 2.766566 3.798552 4.807913 4.843349 6.159905 6.181382 2.464052 0.000000 2.491563 3.347229 4.518443 5.110574 5.781084 6.607073 6.958276 3.235291 1.531471 0.000000 2.394731 3.322717 1.104461 2.199257 2.201131 2.832834 2.843307 2.143875 3.891163 4.654994 0.000000 3.644217 3.627753 2.228667 1.104318 3.413901 2.230485 3.426795 2.978088 4.839368 4.872152 2.495277 0.000000 3.873982 2.744915 2.176356 1.106231 2.778323 2.205866 3.005266 2.666205 4.908497 5.095925 3.084720 1.787526 0.000000 3.894334 2.709369 2.174107 2.783267 1.105897 3.021715 2.207062 2.661356 4.937966 5.828704 3.083726 3.844209 2.687475 0.000000 3.694624 3.598304 2.227208 3.412197 1.104197 3.422165 2.231523 2.984142 4.906100 6.064000 2.494534 4.305878 3.841089 1.786931 0.000000 5.146770 5.180743 2.989919 2.199190 3.233101 1.105452 2.209508 4.420579 6.579729 6.983375 2.966532 2.423786 3.072753 3.964638 3.976581 0.000000 5.675576 4.931062 3.380643 2.209459 3.278728 1.104467 2.232455 4.587440 6.965069 7.294279 3.894929 2.787881 2.413774 3.521344 4.263755 1.776194 0.000000 5.688553 4.895208 3.374826 3.260856 2.208981 2.231274 1.104490 4.576408 6.981489 7.765310 3.902045 4.252354 3.480283 2.406473 2.798263 2.965007 2.399416 0.000000 5.191719 5.176805 3.010558 3.247197 2.201808 2.210098 1.105344 4.439576 6.628859 7.492215 3.001223 4.004133 3.961763 3.069359 2.420939 2.335628 2.953674 1.775833 0.000000 2.123492 2.439411 4.042492 5.084272 4.809577 6.398787 6.261052 2.581454 1.104349 2.188915 4.362018 5.309785 5.000254 4.679814 4.839337 6.972079 7.130213 6.925762 6.801246 0.000000 2.056643 3.754717 4.437760 5.587542 5.420651 6.840070 6.758143 3.285122 1.101872 2.197414 4.297284 5.587393 5.828047 5.641100 5.290507 7.152163 7.730259 7.608104 7.055688 1.810913 0.000000 3.446401 4.155365 5.567076 6.185228 6.754644 7.688380 7.994824 4.211875 2.171623 1.105994 5.711849 5.957599 6.100324 6.728280 6.975637 8.086629 8.353587 8.769344 8.535931 2.554996 2.538610 0.000000 2.723072 4.027726 4.654461 5.137777 6.066757 6.595165 7.092105 3.632394 2.183831 1.103770 4.581445 4.691564 5.296624 6.285233 6.367989 6.802809 7.321198 7.990100 7.529004 3.106205 2.552122 1.790167 0.000000 2.799210 2.883603 4.328037 4.651682 5.566938 6.197112 6.668081 3.054276 2.180710 1.102826 4.685083 4.430361 4.438938 5.477255 6.025954 6.673764 6.749287 7.390536 7.334760 2.510441 3.109372 1.789056 1.796224 0.000000 3.3187230 0.6256917 0.6009430 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= 126 126 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3732 LenP2D= 12993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.69D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.826027112757 -462.919316813113 -0.093289700357 -463.006239372568 -0.086922559454 -462.339543348379 0.666696024189 -463.019914905728 -0.680371557349 -463.093998073906 -0.074083168177 -463.096596109493 -0.002598035587 -463.096688193402 -0.000092083909 -463.096701308910 -0.000013115507 -463.096794304020 -0.000092995110 -463.096794275509 0.000000028511 -463.096794415353 -0.000000139843 -463.096794459723 -0.000000044370 -463.096794467759 -0.000000008036 -463.096794467905 -0.000000000146 -463.096794467922 -0.000000000017 -463.096794467920 0.000000000003 -463.096794468 17 4.612641604209e+02 -2.188325055726e+03 7.101502442051e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.85992220e-02 -4.82103033e-01 -3.41290017e-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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001879506 -0.020092176 -0.009080930 0.004998717 0.062203837 0.031690579 0.001790490 -0.006132450 -0.001897212 0.001456493 0.007893196 -0.004532753 -0.000024764 0.002216094 0.009012434 -0.008870337 0.003094308 -0.008207305 -0.010722170 -0.003121503 0.005867104 -0.011439450 -0.055398423 -0.027104994 0.005314018 -0.007345364 0.003914679 0.002666376 0.009308322 -0.004008576 0.001088798 0.009243225 0.004152832 0.001321496 -0.000302529 -0.001780473 0.000703959 -0.001157419 0.002251436 0.001296403 0.000544488 -0.002401184 0.001010541 -0.001691691 0.001092253 -0.000362369 -0.001022816 -0.000821483 -0.000669009 0.001027226 -0.000978791 -0.000898720 0.000051270 0.001231751 -0.000563238 -0.001221553 -0.000298697 0.003164764 0.000779771 0.000061073 0.005592321 0.004332608 0.002008792 0.006261296 -0.000200929 0.001468746 -0.000304285 -0.004305777 -0.003530794 -0.000931823 0.001298287 0.001891516 0.062203837 0.011984308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -463.106439740977 -463.106669484052 -0.000229743075 -463.106665826772 0.000003657280 -463.106671054037 -0.000005227265 -463.106644632502 0.000026421535 -463.106643830329 0.000000802173 -463.106644854816 -0.000001024487 -463.106644861870 -0.000000007054 -463.106644882109 -0.000000020239 -463.106644883717 -0.000000001608 -463.106644883729 -0.000000000012 -463.106644883729 -0.000000000001 -463.106644884 12 4.607847000473e+02 -2.172672045863e+03 7.026321782531e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -18.798495 -18.752305 -10.018813 -9.951739 -9.911047 -9.894134 -9.893213 -9.891512 -9.891187 -9.890888 -0.997339 -0.920738 -0.761124 -0.699573 -0.655511 -0.638448 -0.588426 -0.529416 -0.505947 -0.482172 -0.457763 -0.430424 -0.414296 -0.398388 -0.395825 -0.372453 -0.365589 -0.353090 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5.350973 57.410338 57.406399 57.413707 57.409080 57.382658 57.403473 57.372911 57.372096 105.849301 105.841037 4.607847000473D+02 PT652.400S Thu Oct 5 07:10:46 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C H H H H H H H H H H H H H H -0.257974 -0.212710 -0.179928 -0.487092 -0.486580 -0.434953 -0.434671 0.208509 -0.261477 -0.686027 0.262886 0.230523 0.238750 0.241454 0.230347 0.222818 0.218658 0.218530 0.222476 0.224004 0.217746 0.220427 0.227218 0.257064 0.00000 -9.89413 -9.89321 -9.89151 -9.89119 -9.89089 -0.99734 -0.92074 -0.76112 -0.69957 -0.65551 -0.63845 -0.58843 -0.52942 -0.50595 -0.48217 -0.45776 -0.43042 -0.41430 -0.39839 -0.39583 -0.37245 -0.36559 -0.35309 -0.34137 -0.33556 -0.31128 -0.29683 -0.29503 -0.28824 -0.28523 -0.28269 -0.27287 -0.24916 -0.22090 -0.04049 0.05895 0.08514 0.08848 0.10329 0.10456 0.10651 0.11372 0.13393 0.13883 0.15021 0.15851 0.16528 0.17261 0.17584 0.18603 0.19594 0.19983 0.20094 0.21387 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 1.13244 0.85924 0.95418 0.89660 0.98443 1.18876 1.23302 0.17445 0.38943 0.45719 1.13253 0.85916 0.97558 0.85021 1.29287 1.05550 1.03046 0.43816 0.26958 0.34687 1.17431 0.81406 0.72740 0.60265 0.85012 0.91148 0.87206 0.03086 0.13465 0.05716 1.17433 0.81422 0.72596 0.63806 0.84723 0.89586 0.90442 0.09218 0.16475 0.21625 1.17433 0.81422 0.72570 0.63750 0.83465 0.93497 0.87869 0.07956 0.25924 0.13607 1.17432 0.81427 0.72561 0.61466 0.86509 0.90754 0.87395 0.11132 0.19942 0.13467 1.17432 0.81427 0.72547 0.61472 0.87677 0.91063 0.85903 0.12802 0.20149 0.11375 1.17469 0.81384 0.80892 0.26538 0.88213 0.79800 0.74211 0.04620 0.08771 0.15109 1.17444 0.81421 0.75050 0.60394 0.68271 0.95156 0.93959 0.05572 0.15836 0.12927 1.17423 0.81440 0.72801 0.67402 0.91417 0.91302 0.89024 0.19920 0.19763 0.16073 0.51402 0.23424 0.51531 0.25473 0.51202 0.25768 0.51195 0.25465 0.51534 0.25490 0.51631 0.26548 0.51520 0.27406 0.51525 0.27417 0.51637 0.26541 0.51016 0.25638 0.51627 0.26258 0.50723 0.27708 0.50877 0.26533 0.50848 0.24167 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.269746 -0.250912 -0.174740 -0.473267 -0.474923 -0.420849 -0.418480 0.229938 -0.260305 -0.665656 0.251731 0.229964 0.230297 0.233403 0.229757 0.218212 0.210736 0.210578 0.218217 0.233458 0.221151 0.215693 0.225899 0.249845 0.00000 3.85351222e-02 -4.84329086e-01 -3.64020316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0979 -1.2310 -0.9252 1.5431 -51.3453 -63.8925 -61.9809 -1.5741 -0.6413 -2.7122 7.7276 -4.8196 -2.9080 -1.5741 -0.6413 -2.7122 24.8127 23.5800 -15.3561 -9.0763 4.8112 -1.8780 -4.8112 5.1573 -6.5667 -4.4101 -1992.0118 -238.3776 -318.3424 -39.1325 29.3294 -14.9833 21.6904 22.5585 27.4145 -387.7803 -409.2441 -95.9242 7.4861 6.9259 -7.8853 0 -463.1066449 3.477E-9 5.194E-5 5.74531,-3.583259,-2.162051,-1.1702859,-0.4768073,-2.0164703 C01 [X(C8H14O2)] 0.0385351 -0.4843291 -0.3640203 @ -0.000019872 0.000006697 -0.000054752 0.000008165 0.000110054 0.000062123 -0.000154347 -0.000081714 -0.000110876 -0.000063366 0.000118116 0.000131747 -0.000030555 0.000151864 0.000061507 0.000084040 -0.000041033 -0.000023893 0.000031039 -0.000102282 -0.000033021 0.000070575 -0.000078401 -0.000059295 0.000032034 0.000006772 0.000053416 -0.000047335 -0.000033811 -0.000015298 0.000041896 0.000028081 0.000008418 0.000033533 -0.000010811 -0.000056156 0.000008213 -0.000044283 -0.000012783 -0.000004647 -0.000055121 -0.000006562 0.000027142 -0.000072472 -0.000002452 0.000002579 0.000015021 -0.000002590 -0.000009324 0.000017349 0.000005949 0.000007951 0.000029479 0.000012870 -0.000021195 0.000020306 0.000012577 0.000014151 -0.000019016 0.000002735 0.000009756 -0.000002776 0.000012531 -0.000017351 0.000006626 0.000036819 0.000007497 0.000006049 -0.000020062 -0.000010579 0.000025308 -0.000002952 128.08440000000002 AuxInfo=1/0/N:10,9,6,7,4,5,3,8,2,1/E:(3,4)(5,6)/CRV:8.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s1;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000079550 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,9,6,7,4,5,3,8,2,1/E:(3,4)(5,6)/CRV:8.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s1;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20857.inp" -scrdir="/scratch/" chk=000079550-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 000079550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000252 0.000075 0.090176 0.035145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.451097e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 546.1485123855 128 296 128 39 39 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 24 24 24 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 0 128.08440000000002 AuxInfo=1/0/N:10,9,6,7,4,5,3,8,2,1/E:(3,4)(5,6)/CRV:8.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s1;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334940 0.000000 2.408827 2.467975 0.000000 3.545714 3.113840 1.557598 0.000000 3.573457 3.090603 1.556969 2.422164 0.000000 4.788139 4.387975 2.455580 1.555298 2.494741 0.000000 4.806494 4.374034 2.458958 2.492399 1.556587 1.567667 0.000000 1.400995 1.254629 1.515728 2.555481 2.557016 3.818250 3.820063 0.000000 1.496599 2.766567 3.798552 4.807913 4.843350 6.159906 6.181383 2.464053 0.000000 2.491563 3.347228 4.518443 5.110574 5.781084 6.607073 6.958277 3.235291 1.531471 0.000000 2.394730 3.322717 1.104461 2.199257 2.201132 2.832834 2.843308 2.143875 3.891163 4.654993 0.000000 3.644217 3.627753 2.228667 1.104318 3.413901 2.230485 3.426795 2.978088 4.839368 4.872152 2.495276 0.000000 3.873981 2.744915 2.176355 1.106230 2.778322 2.205867 3.005266 2.666204 4.908497 5.095925 3.084719 1.787526 0.000000 3.894334 2.709369 2.174106 2.783267 1.105897 3.021716 2.207062 2.661355 4.937966 5.828703 3.083726 3.844209 2.687474 0.000000 3.694623 3.598304 2.227207 3.412197 1.104198 3.422165 2.231523 2.984141 4.906100 6.063999 2.494534 4.305878 3.841088 1.786931 0.000000 5.146769 5.180743 2.989919 2.199191 3.233101 1.105452 2.209509 4.420579 6.579729 6.983375 2.966532 2.423786 3.072754 3.964639 3.976581 0.000000 5.675576 4.931062 3.380643 2.209459 3.278729 1.104468 2.232456 4.587440 6.965070 7.294280 3.894930 2.787881 2.413775 3.521344 4.263755 1.776195 0.000000 5.688552 4.895207 3.374826 3.260856 2.208981 2.231275 1.104489 4.576408 6.981489 7.765310 3.902045 4.252354 3.480283 2.406473 2.798263 2.965008 2.399417 0.000000 5.191719 5.176806 3.010558 3.247198 2.201808 2.210099 1.105344 4.439576 6.628859 7.492216 3.001224 4.004134 3.961763 3.069359 2.420939 2.335628 2.953675 1.775833 0.000000 2.123492 2.439411 4.042492 5.084272 4.809577 6.398787 6.261052 2.581454 1.104349 2.188914 4.362017 5.309785 5.000254 4.679813 4.839337 6.972079 7.130213 6.925762 6.801246 0.000000 2.056644 3.754717 4.437761 5.587542 5.420652 6.840071 6.758144 3.285122 1.101871 2.197413 4.297284 5.587393 5.828047 5.641100 5.290507 7.152163 7.730259 7.608104 7.055689 1.810912 0.000000 3.446402 4.155365 5.567077 6.185229 6.754644 7.688381 7.994825 4.211876 2.171623 1.105994 5.711849 5.957600 6.100324 6.728280 6.975637 8.086629 8.353588 8.769345 8.535932 2.554996 2.538609 0.000000 2.723072 4.027726 4.654461 5.137777 6.066757 6.595165 7.092105 3.632393 2.183831 1.103771 4.581444 4.691563 5.296623 6.285232 6.367988 6.802809 7.321198 7.990100 7.529005 3.106204 2.552122 1.790167 0.000000 2.799211 2.883603 4.328037 4.651682 5.566939 6.197112 6.668082 3.054276 2.180711 1.102826 4.685083 4.430362 4.438938 5.477255 6.025954 6.673764 6.749287 7.390537 7.334761 2.510441 3.109372 1.789056 1.796224 0.000000 C8H14O2 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 0 128.08440000000002 AuxInfo=1/0/N:10,9,6,7,4,5,3,8,2,1/E:(3,4)(5,6)/CRV:8.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s1;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.3187231 0.6256917 0.6009430 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= 3916 NPrTT= 19558 LenC2= 3732 LenP2D= 12993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.69D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.840397003389 -462.925244845676 -0.084847842287 -462.970928065735 -0.045683220059 -462.553492159354 0.417435906381 -463.072250927691 -0.518758768337 -463.092418108001 -0.020167180311 -463.106218633036 -0.013800525035 -463.106549743513 -0.000331110477 -463.106559840971 -0.000010097458 -463.106657037380 -0.000097196409 -463.106656930140 0.000000107239 -463.106657131948 -0.000000201807 -463.106657166823 -0.000000034876 -463.106657174714 -0.000000007891 -463.106657175104 -0.000000000389 -463.106657175112 -0.000000000009 -463.106657175106 0.000000000006 -463.106657175 17 4.607846018406e+02 -2.172671807404e+03 7.026320360031e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165236. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 9.63D+01 5.21D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 6.24D+01 2.96D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 1.46D-01 4.30D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 2.54D-05 6.73D-04. 34 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 2.01D-09 3.97D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 4.65D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 325 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.548 -0.421 78.852 -1.757 -0.166 77.975 152.280 -2.330 119.198 -4.471 -2.922 156.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT693.200S Thu Oct 5 07:13:53 2017 -18.79850 -18.75231 -10.01882 -9.95174 -9.91105 -9.89414 -9.89321 -9.89151 -9.89119 -9.89089 -0.99734 -0.92074 -0.76112 -0.69957 -0.65551 -0.63845 -0.58843 -0.52942 -0.50595 -0.48217 -0.45776 -0.43043 -0.41430 -0.39839 -0.39583 -0.37246 -0.36559 -0.35309 -0.34137 -0.33556 -0.31129 -0.29683 -0.29503 -0.28824 -0.28523 -0.28269 -0.27287 -0.24916 -0.22090 -0.04049 0.05895 0.08512 0.08848 0.10328 0.10454 0.10651 0.11372 0.13392 0.13883 0.15021 0.15851 0.16528 0.17261 0.17584 0.18604 0.19594 0.19983 0.20094 0.21386 0.21533 0.24748 0.26180 0.26377 0.26885 0.27596 0.28010 0.28077 0.29246 0.30735 0.30908 0.31064 0.33076 0.34682 0.36175 0.37158 0.38413 0.38748 0.42854 0.43517 0.44656 0.44688 0.47948 0.48168 0.49394 0.52565 0.54995 0.58151 0.63475 0.67320 0.71899 0.73770 0.81423 0.83352 0.85543 0.87643 0.90740 0.92663 0.94532 0.95702 1.00628 1.00733 1.02791 1.04560 1.06415 1.08641 1.08994 1.10901 1.11838 1.12965 1.15627 1.16552 1.20584 1.25557 1.26232 1.44835 1.47571 1.68733 1.73748 22.39328 22.49127 22.54787 22.60346 22.61566 22.63105 22.67064 22.68101 41.51270 41.55985 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.269678 -0.250837 -0.174700 -0.473351 -0.474917 -0.420831 -0.418476 0.229758 -0.260340 -0.665674 0.251726 0.230000 0.230304 0.233419 0.229744 0.218211 0.210729 0.210581 0.218215 0.233480 0.221169 0.215696 0.225912 0.249859 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.269678 -0.250837 0.077027 -0.013047 -0.011754 0.008109 0.010320 0.229758 0.194310 0.025793 0.00000 4.07711773e-02 1.36665728e-01 -5.90140051e-01 1.15548279e+02 -4.20527423e-01 7.88519131e+01 -1.75707306e+00 -1.66392837e-01 7.79747356e+01 -3.2313 0.0003 0.0006 0.0008 4.5359 18.5160 19.6373 36.2418 64.3295 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 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 18.8086 36.1186 64.2261 94.3815 112.6403 200.9991 209.2334 262.3041 309.9239 326.1583 437.6379 525.3998 618.0603 686.1367 700.9878 764.8995 798.4787 817.0152 818.3625 858.7216 891.3922 951.5246 958.0883 970.5010 978.8993 1020.8058 1072.0866 1074.0380 1094.8089 1111.8512 1155.8357 1173.0740 1175.9840 1209.6632 1222.5132 1268.0313 1279.4059 1287.3126 1297.5304 1303.6721 1305.0213 1343.5437 1363.9720 1389.3872 1456.2715 1461.8177 1465.7028 1474.6047 1475.7619 1485.0006 1492.9132 1634.3382 2992.1579 2995.1614 3001.7316 3003.3719 3015.7546 3027.8708 3034.5292 3045.1449 3066.2187 3071.7180 3086.8072 3087.9063 3091.8876 3117.8407 2.2560 2.2392 2.7701 3.8898 2.5757 1.4504 2.7480 1.9985 5.1655 3.2692 3.1933 2.3607 2.7157 3.5482 8.7037 1.2391 1.9711 1.7962 1.5358 3.3824 2.6865 2.0075 2.7148 1.5026 1.3917 3.2285 2.5605 3.6741 2.2352 2.4444 1.6736 1.4013 1.4876 1.5089 1.1816 1.2687 1.1165 1.1887 1.2154 1.3827 1.4033 1.4003 1.4912 1.2355 1.0956 1.0444 1.0790 1.0844 1.0819 1.0511 1.0985 8.9023 1.0360 1.0584 1.0601 1.0613 1.0670 1.0595 1.0846 1.1012 1.1022 1.1050 1.0975 1.1045 1.1032 1.1058 0.0005 0.0017 0.0067 0.0204 0.0193 0.0345 0.0709 0.0810 0.2923 0.2049 0.3603 0.3839 0.6112 0.9842 2.5199 0.4271 0.7404 0.7064 0.6060 1.4695 1.2577 1.0709 1.4683 0.8339 0.7857 1.9821 1.7340 2.4971 1.5785 1.7804 1.3173 1.1362 1.2121 1.3009 1.0405 1.2019 1.0768 1.1606 1.2056 1.3846 1.4082 1.4893 1.6345 1.4052 1.3689 1.3149 1.3658 1.3893 1.3882 1.3657 1.4426 14.0099 5.4650 5.5943 5.6277 5.6403 5.7176 5.7228 5.8846 6.0166 6.1054 6.1429 6.1611 6.2049 6.2138 6.3334 0.6821 0.9230 1.0316 0.1864 1.0135 2.8819 2.6664 2.4012 4.3699 14.8508 3.5888 0.1305 0.2446 12.9393 5.9521 2.0657 7.0878 3.1182 1.7145 6.1908 17.4070 5.9464 4.4574 3.3673 0.4476 73.9761 8.7536 3.3921 65.0266 210.9202 12.8810 59.2901 2.8455 8.5249 2.0845 0.0488 2.4846 21.0075 0.1215 6.8005 22.9251 34.4300 30.3831 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