Gaussian 09 GINC-KIMIK2035 CBGUSER 000236031 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,5,6,7,12,13,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:37OOO1O1CCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s8;s9;s1s3;s2s4;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32204.inp" -scrdir="/scratch/" chk=000236031.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 000236031 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 17 8 12 9 13 12 13 6 7 18 19 8 20 21 9 22 23 10 24 11 25 14 26 15 27 16 17 28 29 30 31 32 33 34 35 36 37 1.4767 1.3765 1.4767 1.3765 1.2084 1.2084 1.5317 1.5317 1.1093 1.1093 1.5333 1.1082 1.1092 1.5333 1.1082 1.1092 1.5033 1.1158 1.5033 1.1158 1.3298 1.0927 1.3298 1.0927 1.4889 1.4889 1.0819 1.0812 1.0819 1.0812 1.1017 1.1013 1.1018 1.1017 1.1013 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 9 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 1 1 1 6 6 10 2 2 2 7 7 11 8 8 14 9 9 15 1 1 3 2 2 4 10 10 28 11 11 30 12 12 12 32 32 33 13 13 13 35 35 36 1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 13 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 6 10 24 10 24 24 7 11 25 11 25 25 14 26 26 15 27 27 3 16 16 4 17 17 28 29 29 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 118.5206 118.5203 111.0368 110.0184 109.7555 109.7554 110.0191 106.1381 111.433 110.6573 110.5078 109.9121 108.8296 105.3095 111.4342 110.6585 110.5099 109.9093 108.8286 105.3087 104.3597 104.445 108.5458 113.5135 112.2248 112.9424 104.3275 104.474 108.5459 113.5165 112.2286 112.9383 123.1596 114.1201 122.7203 123.1616 114.1198 122.7185 122.0432 108.8416 129.1148 122.0432 108.8404 129.1159 122.985 124.117 112.8978 122.9853 124.1165 112.8981 112.4801 110.7473 110.6045 107.9626 107.7307 107.1043 112.4797 110.7479 110.6043 107.9633 107.7299 107.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 12 12 12 8 8 13 13 13 9 9 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 6 6 24 24 2 2 7 7 25 25 8 8 26 26 9 9 27 27 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 12 12 9 9 9 13 13 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 10 24 3 16 7 11 25 4 17 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 1 10 24 1 10 24 1 10 24 2 11 25 2 11 25 2 11 25 14 26 14 26 14 26 15 27 15 27 15 27 28 29 28 29 30 31 30 31 32 33 34 32 33 34 35 36 37 35 36 37 119.3113 -121.2678 -0.5375 -1.2949 178.9265 119.733 -120.8442 -0.1029 -1.3276 178.9027 179.6745 -57.7084 58.5415 57.969 -179.4139 -63.164 -58.4656 64.1516 -179.5986 179.6748 -57.7101 58.5408 -58.4662 64.149 -179.6002 57.9687 -179.4161 -63.1652 -170.2933 76.6153 -52.953 66.6627 -46.4287 -175.997 -48.186 -161.2774 69.1543 -170.3087 76.583 -52.9856 66.647 -46.4613 -176.0299 -48.1986 -161.3069 69.1245 152.5129 -27.5183 -94.4471 85.5217 34.7577 -145.2735 152.5186 -27.514 -94.4614 85.506 34.7476 -145.285 179.3047 -0.8303 -0.6615 179.2035 179.3061 -0.8321 -0.6585 179.2032 2.149 123.0568 -118.361 -177.609 -56.7013 61.881 2.1777 123.0864 -118.331 -177.5707 -56.662 61.9206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 8659 LenP2D= 27480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.16D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00016 0.00114 0.00174 0.00228 0.00321 0.00340 0.00354 0.00408 0.00535 0.01709 0.01752 0.01807 0.02447 0.02990 0.03015 0.03138 0.03361 0.03527 0.03582 0.03665 0.03763 0.04562 0.04624 0.04727 0.04825 0.04844 0.05108 0.05623 0.05821 0.06123 0.06433 0.07198 0.07603 0.07895 0.08171 0.08307 0.08353 0.08813 0.11977 0.12030 0.12190 0.12581 0.15644 0.15879 0.15920 0.15957 0.15996 0.16006 0.16020 0.16059 0.16310 0.16430 0.17231 0.17566 0.18662 0.19006 0.19671 0.21260 0.21654 0.21800 0.21978 0.22888 0.23700 0.24846 0.25361 0.26021 0.27505 0.28892 0.29058 0.29289 0.30341 0.30845 0.31972 0.32099 0.32256 0.32506 0.32637 0.32709 0.32738 0.32795 0.32835 0.32912 0.33195 0.33336 0.33438 0.33516 0.33562 0.33643 0.33839 0.34365 0.34500 0.34540 0.35461 0.35767 0.35840 0.35846 0.36236 0.36392 0.48394 0.50306 0.59540 0.60440 0.92088 1.00426 RFO step: Lambda=-6.02873314D-09. 1 2 3 0.00213985 0.00000829 0.00000000 0.00000804 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.86061 2.64380 2.86115 2.64376 2.36784 2.36806 2.91960 2.91971 2.09392 2.09367 2.91872 2.09372 2.09172 2.91848 2.09364 2.09192 2.85026 2.09062 2.85016 2.09049 2.56074 2.07808 2.56079 2.07807 2.86106 2.86105 2.07039 2.07338 2.07046 2.07335 2.08261 2.08836 2.07838 2.08880 2.07867 2.08178 2.03558 2.03368 1.94900 1.91198 1.91343 1.91429 1.91102 1.86210 1.96520 1.91994 1.90861 1.90405 1.88780 1.87587 1.96442 1.92053 1.90753 1.90440 1.88899 1.87562 1.88303 1.83846 1.88030 1.99117 1.91728 1.94767 1.88362 1.83899 1.87897 1.99012 1.91761 1.94858 2.16595 2.01571 2.10138 2.16641 2.01569 2.10095 2.15517 1.92488 2.20309 2.15485 1.92626 2.20201 2.12169 2.12315 2.03835 2.12157 2.12318 2.03843 1.93100 1.91328 1.91447 1.87624 1.92697 1.90129 1.91175 1.91377 1.93297 1.89742 1.87839 1.92885 1.51480 -2.63521 -0.55423 0.01243 -3.11947 1.51412 -2.63653 -0.55489 0.01334 -3.11650 3.11748 -1.03796 1.01837 0.99322 3.12097 -1.10588 -1.04459 1.08316 3.13949 3.12093 -1.03417 1.02156 -1.03933 1.08875 -3.13871 0.99842 3.12650 -1.10095 -3.07327 1.17379 -1.02804 1.07320 -0.96293 3.11843 -0.96222 -2.99835 1.08301 -3.05648 1.19016 -1.01234 1.08951 -0.94704 3.13366 -0.94645 -2.98300 1.09769 2.14147 -1.01831 -2.07993 1.04348 0.10591 -3.05388 2.13261 -1.02651 -2.08830 1.03576 0.09787 -3.06126 3.11515 -0.02518 -0.00740 3.13545 3.11563 -0.02486 -0.00762 3.13508 -0.76288 1.30337 -2.89290 2.38873 -1.82821 0.25871 1.36803 -2.83434 -0.70112 -1.76141 0.31941 2.45263 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00005 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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0.00004 0.00007 0.00002 0.00005 0.00005 0.00003 0.00003 0.00001 0.00003 0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00064 -0.00085 -0.00094 -0.00031 -0.00052 -0.00061 0.00866 0.00798 0.00814 0.00878 0.00811 0.00827 2.86058 2.64383 2.86117 2.64377 2.36782 2.36807 2.91960 2.91971 2.09393 2.09366 2.91873 2.09372 2.09172 2.91848 2.09364 2.09192 2.85026 2.09062 2.85016 2.09049 2.56075 2.07808 2.56080 2.07807 2.86104 2.86106 2.07039 2.07338 2.07045 2.07334 2.08259 2.08840 2.07834 2.08881 2.07874 2.08170 2.03556 2.03366 1.94900 1.91200 1.91343 1.91429 1.91101 1.86209 1.96522 1.91994 1.90861 1.90403 1.88779 1.87588 1.96444 1.92053 1.90753 1.90440 1.88898 1.87561 1.88304 1.83846 1.88030 1.99118 1.91727 1.94767 1.88359 1.83900 1.87897 1.99014 1.91759 1.94859 2.16595 2.01573 2.10137 2.16640 2.01570 2.10094 2.15516 1.92484 2.20314 2.15484 1.92639 2.20189 2.12168 2.12314 2.03837 2.12155 2.12318 2.03845 1.93104 1.91318 1.91453 1.87609 1.92716 1.90123 1.91161 1.91371 1.93318 1.89697 1.87878 1.92890 1.51462 -2.63538 -0.55440 0.01273 -3.11885 1.51413 -2.63651 -0.55485 0.01330 -3.11642 3.11734 -1.03812 1.01823 0.99307 3.12080 -1.10604 -1.04474 1.08299 3.13934 3.12088 -1.03421 1.02151 -1.03936 1.08873 -3.13873 0.99837 3.12647 -1.10099 -3.07343 1.17362 -1.02820 1.07304 -0.96309 3.11827 -0.96237 -2.99850 1.08285 -3.05647 1.19016 -1.01235 1.08950 -0.94705 3.13362 -0.94645 -2.98301 1.09767 2.14149 -1.01826 -2.07989 1.04354 0.10592 -3.05383 2.13266 -1.02648 -2.08827 1.03576 0.09791 -3.06124 3.11519 -0.02519 -0.00739 3.13541 3.11561 -0.02489 -0.00761 3.13507 -0.76352 1.30251 -2.89384 2.38842 -1.82873 0.25810 1.37669 -2.82635 -0.69297 -1.75263 0.32751 2.46089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.015275 0.002140 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.275265e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 17 8 12 9 13 12 13 6 7 18 19 8 20 21 9 22 23 10 24 11 25 14 26 15 27 16 17 28 29 30 31 32 33 34 35 36 37 1.5138 1.399 1.5141 1.399 1.253 1.2531 1.545 1.545 1.1081 1.1079 1.5445 1.1079 1.1069 1.5444 1.1079 1.107 1.5083 1.1063 1.5082 1.1062 1.3551 1.0997 1.3551 1.0997 1.514 1.514 1.0956 1.0972 1.0956 1.0972 1.1021 1.1051 1.0998 1.1053 1.1 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 9 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 1 1 1 6 6 10 2 2 2 7 7 11 8 8 14 9 9 15 1 1 3 2 2 4 10 10 28 11 11 30 12 12 12 32 32 33 13 13 13 35 35 36 1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 13 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 6 10 24 10 24 24 7 11 25 11 25 25 14 26 26 15 27 27 3 16 16 4 17 17 28 29 29 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 116.6299 116.5214 111.6695 109.5482 109.6313 109.6807 109.4932 106.6904 112.5978 110.0044 109.3552 109.0942 108.1628 107.4795 112.5532 110.0382 109.2937 109.114 108.2313 107.465 107.8898 105.336 107.7333 114.0859 109.8522 111.5932 107.9234 105.3662 107.6569 114.0254 109.8707 111.6451 124.1 115.4916 120.4002 124.126 115.4906 120.3758 123.482 110.2875 126.2278 123.4639 110.3664 126.1659 121.5639 121.6474 116.7887 121.5567 121.6495 116.7937 110.6381 109.6227 109.6911 107.5006 110.4071 108.9357 109.5354 109.6507 110.7511 108.7142 107.6237 110.5152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 12 12 12 8 8 13 13 13 9 9 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 6 6 24 24 2 2 7 7 25 25 8 8 26 26 9 9 27 27 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 8 8 8 12 12 9 9 9 13 13 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 6 10 24 3 16 7 11 25 4 17 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 1 10 24 1 10 24 1 10 24 2 11 25 2 11 25 2 11 25 14 26 14 26 14 26 15 27 15 27 15 27 28 29 28 29 30 31 30 31 32 33 34 32 33 34 35 36 37 35 36 86.7917 -150.9864 -31.755 0.7122 -178.7327 86.7525 -151.0623 -31.7927 0.7641 -178.5621 178.6184 -59.4707 58.3485 56.9075 178.8185 -63.3623 -59.8507 62.0603 179.8794 178.8162 -59.2538 58.5311 -59.5494 62.3806 -179.8346 57.2054 179.1354 -63.0797 -176.0853 67.2531 -58.9026 61.4898 -55.1717 178.6726 -55.131 -171.7925 62.0518 -175.1233 68.1909 -58.0027 62.4245 -54.2612 179.5452 -54.2277 -170.9135 62.893 122.6971 -58.345 -119.171 59.7869 6.0679 -174.9742 122.1898 -58.815 -119.6508 59.3444 5.6077 -175.3971 178.4852 -1.4426 -0.4242 179.6481 178.5123 -1.4246 -0.4364 179.6267 -43.71 74.6775 -165.7512 136.864 -104.7485 14.8228 78.3823 -162.3955 -40.1711 -100.9215 18.3007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:14,15,16,17,10,11,5,6,7,12,13,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:37OOO1O1CCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s8;s9;s1s3;s2s4;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.266876 0.000000 2.262715 8.258563 0.000000 8.267451 2.262723 9.468456 0.000000 3.761365 3.761023 4.731977 4.737495 0.000000 2.377911 4.894722 3.773578 5.962692 1.531725 0.000000 4.895240 2.377393 5.954964 3.778843 1.531716 2.525219 0.000000 1.476661 6.237476 2.736472 7.087211 2.532478 1.533262 3.891126 0.000000 6.237900 1.476666 7.079827 2.736489 2.532486 3.891137 1.533259 5.064940 0.000000 2.355403 6.754188 3.791950 7.135839 3.205305 2.539682 4.568063 1.503297 5.579788 0.000000 6.754246 2.355865 7.126876 3.786925 3.205029 4.567900 2.539719 5.579461 1.503293 6.297366 0.000000 1.376499 8.190936 1.208368 9.356450 4.683682 3.427690 5.829591 2.452821 7.117480 3.421168 7.393923 0.000000 8.195734 1.376514 9.351907 1.208363 4.686513 5.833561 3.430574 7.121204 2.452834 7.398551 3.418343 9.227390 0.000000 3.586589 6.860990 4.578050 6.928922 3.504117 3.396760 4.902578 2.493043 5.588127 1.329824 6.242168 4.475312 7.376571 0.000000 6.861120 3.587021 6.921658 4.571574 3.504014 4.902635 3.396939 5.587980 2.493063 6.242263 1.329824 7.372941 4.471931 5.984525 0.000000 2.331368 9.260590 2.438641 10.474404 5.925178 4.521511 6.924120 3.727033 8.312168 4.498403 8.661829 1.488884 10.286672 5.653773 8.747488 0.000000 9.263859 2.331363 10.467620 2.438648 5.926793 6.926484 4.523017 8.314468 3.727030 8.664921 4.496804 10.284679 1.488884 8.749898 5.651766 11.240668 0.000000 4.031676 4.134105 4.438722 5.234078 1.109344 2.177195 2.173816 2.766760 2.766652 3.616647 2.886254 4.673926 5.165233 3.752134 2.842516 6.034404 6.425098 0.000000 4.134369 4.031562 5.231480 4.445098 1.109339 2.173821 2.177193 2.766633 2.766780 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3.527384 5.144668 4.608130 3.268998 3.909310 6.476632 6.076248 1.777760 0.000000 2.712532 5.124910 4.081575 5.113862 2.187621 1.107948 2.801687 2.175467 4.234131 2.776415 5.163351 3.657045 5.438439 4.005608 5.968641 4.650219 6.636927 3.100629 2.535238 0.000000 2.644433 5.156063 2.822701 5.898497 2.178471 1.106890 2.782195 2.162539 4.229157 3.484894 4.702273 2.902868 5.873883 4.539231 5.560838 4.119577 6.982241 2.532459 3.094518 1.785910 0.000000 5.126388 2.721511 5.123397 4.089850 2.188079 2.800473 1.107909 4.232832 2.175586 5.159659 2.768685 5.445377 3.667924 5.957390 3.999139 6.646869 4.663489 2.538711 3.100354 3.148002 2.567835 0.000000 5.152681 2.638900 5.902971 2.822347 2.177806 2.782756 1.106996 4.230517 2.163406 4.704390 3.483915 5.873360 2.897374 5.559624 4.544320 6.979403 4.109027 3.094659 2.528853 2.569715 3.108970 1.785799 0.000000 2.129698 6.607871 2.409388 7.169308 2.811363 2.184033 4.236767 1.106310 5.275573 2.174174 5.404192 2.563771 7.368150 2.679191 5.697156 4.029501 8.701736 2.576925 3.161423 3.093185 2.508877 4.422182 4.771674 0.000000 6.600734 2.128891 7.179673 2.404715 2.803621 4.232744 2.184107 5.269840 1.106238 5.391122 2.174721 7.369632 2.560705 5.676586 2.680218 8.700876 4.027482 3.146262 2.569703 4.423367 4.767340 3.093426 2.515767 5.474584 0.000000 2.696129 7.037993 4.798126 6.542806 3.614259 2.896008 4.819131 2.216280 5.870041 1.099672 6.665390 4.081499 7.217684 2.133936 7.010698 4.931534 8.587883 4.221634 3.195689 2.666076 3.854140 5.460668 4.690830 3.127885 5.623386 0.000000 7.045688 2.700594 6.569415 4.799298 3.621017 4.819148 2.891507 5.875185 2.216220 6.664373 1.099668 7.235996 4.085626 7.003157 2.133700 8.607748 4.940442 3.209247 4.235110 5.458998 4.685542 2.653763 3.846680 5.634748 3.128447 7.225597 0.000000 4.381381 7.972350 5.933052 7.512275 4.608008 4.527462 6.005370 3.529659 6.592444 2.142633 7.048944 5.528043 8.246794 1.095603 6.909091 6.533000 9.737217 4.771701 3.878590 4.730550 5.504664 6.780051 6.167546 3.772109 6.109646 2.485109 7.779533 0.000000 3.852874 7.532053 4.704587 7.636920 3.937616 3.931943 5.461613 2.794316 6.053043 2.144828 6.163523 4.654711 8.114834 1.097188 5.972472 5.891287 9.594301 3.698646 3.540913 4.554027 4.694569 6.040105 5.930934 2.482987 5.809201 3.119327 6.740849 1.867546 0.000000 7.991805 4.379387 7.550319 5.929682 4.622243 6.015137 4.528979 6.609341 3.529828 7.059643 2.142611 8.276619 5.525492 6.913442 1.095638 9.767604 6.533113 3.890565 4.800848 6.791350 6.168151 4.721589 5.507996 6.133707 3.773187 7.790086 2.484632 7.533301 6.407221 0.000000 7.547702 3.847908 7.669298 4.697849 3.949723 5.473241 3.937269 6.068543 2.794853 6.172658 2.144856 8.139189 4.647815 5.974166 1.097168 9.617114 5.884946 3.542048 3.725604 6.056446 5.935032 4.551115 4.705325 5.830990 2.484172 6.750298 3.119160 6.404071 5.680721 1.867609 0.000000 2.555273 9.866365 3.254537 10.113924 6.387032 4.928731 7.427652 4.029380 8.853315 4.634180 9.294114 2.164016 10.378298 5.511960 9.865721 1.102068 11.495928 6.598924 6.764672 5.000680 4.794404 7.352300 7.481035 4.343496 9.129569 4.718947 9.329301 6.214951 5.801641 10.342094 10.046671 0.000000 2.775170 9.061572 3.087870 9.455630 6.028842 4.512478 6.750086 4.172608 8.258189 5.128801 8.762563 2.153428 9.573006 6.247547 9.545117 1.105112 10.530072 6.339681 6.615130 4.479103 4.074384 6.479301 6.730169 4.590058 8.694381 5.143701 8.656534 7.056504 6.559606 10.053867 9.860651 1.779977 0.000000 3.323219 9.917803 2.638466 10.558660 6.664842 5.280073 7.565295 4.610268 8.975480 5.629625 9.207920 2.150343 10.612398 6.479847 9.836819 1.099830 11.633211 6.687543 7.284231 5.576113 4.785290 7.240561 7.777928 4.621942 9.444946 5.933234 9.037116 7.352306 6.528269 10.174826 10.202916 1.808165 1.794361 0.000000 9.053495 2.806133 9.487081 3.064100 6.032758 6.749451 4.524885 8.255096 4.194078 8.741316 5.167847 9.584304 2.152483 9.520457 6.280381 10.535824 1.105345 6.637830 6.322290 6.461586 6.746428 4.518780 4.058655 8.707079 4.596857 8.625281 5.198032 10.018546 9.844612 7.096967 6.579137 11.162825 10.062708 11.232507 0.000000 9.926745 3.317242 10.587501 2.643648 6.663975 7.577036 5.289874 8.981033 4.604411 9.200468 5.616432 10.633253 2.149941 9.815841 6.453692 11.656019 1.099984 7.281960 6.669923 7.255574 7.800992 5.603207 4.797901 9.453827 4.609714 9.032351 5.928832 10.146153 10.179523 7.324845 6.494832 12.175934 11.249281 12.429992 1.792196 0.000000 9.834416 2.536623 10.098987 3.268546 6.364531 7.399018 4.903631 8.827757 4.017412 9.267079 4.623358 10.353114 2.165102 9.837766 5.507381 11.466852 1.101629 6.748681 6.577012 7.320438 7.450969 4.975649 4.761542 9.112017 4.345079 9.301997 4.702907 10.313513 10.019014 6.209994 5.801764 12.106453 11.130223 12.121475 1.781211 1.809115 0.000000 0.6984755 0.1588757 0.1544565 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= 202 202 202 202 202 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 8683 LenP2D= 27339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.35D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -806.758365263516 -806.743345028829 0.015020234687 -807.014354174985 -0.271009146156 -806.339813739541 0.674540435444 -807.142160213811 -0.802346474270 -807.196391059155 -0.054230845344 -807.198325190943 -0.001934131788 -807.198386686649 -0.000061495706 -807.198391550412 -0.000004863763 -807.198181229982 0.000210320430 -807.198181304133 -0.000000074151 -807.198181555110 -0.000000250977 -807.198181668621 -0.000000113511 -807.198181672924 -0.000000004304 -807.198181673696 -0.000000000772 -807.198181673804 -0.000000000108 -807.198181673814 -0.000000000010 -807.198181674 17 8.042364207750e+02 -4.237068609695e+03 1.449831279159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.44768922e-03 -8.86385040e-01 -3.54950934e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000398272 -0.011642886 0.013945472 0.000684793 -0.010427266 -0.014786589 0.003847761 0.049096376 -0.049257485 -0.004633879 0.044983114 0.052992847 0.000009740 0.000332707 0.000040134 -0.003455352 -0.000001837 -0.002677324 0.003449584 -0.000123926 0.002582648 0.000732137 -0.003428134 -0.001763956 -0.000595557 -0.003563924 0.001501988 0.004544353 -0.012462362 -0.009332603 -0.004409414 -0.013369924 0.008287555 0.000442810 -0.036880737 0.033432842 0.000074273 -0.034136334 -0.036261643 -0.005808771 0.021286607 0.012774882 0.005498568 0.022335875 -0.010888842 0.015136336 -0.014308080 -0.000077326 -0.014990461 -0.014479748 -0.001126775 0.000497202 -0.001510800 -0.000325211 -0.000459457 -0.001606245 0.000202895 0.000322679 0.001934064 0.001433045 0.000056689 0.002893186 -0.001156631 -0.000371085 0.002092853 -0.001271794 -0.000090410 0.002727612 0.001388891 -0.003186561 -0.003931225 0.004827948 0.003191063 -0.003514273 -0.005142711 0.000033441 -0.001256108 0.003898488 -0.000033376 -0.000919077 -0.003994175 0.001858676 -0.000054828 0.011075232 -0.003217841 0.004173223 -0.011250787 -0.001839969 0.000871091 -0.011046608 0.003183763 0.003306332 0.011529827 -0.002422600 0.002670060 -0.000390180 0.000449468 0.001018594 -0.002921783 0.001450837 0.002279741 -0.001396398 0.002399877 0.002680934 0.000601805 -0.000465678 0.000786903 0.002991601 -0.001485368 0.002148441 0.001560721 0.052992847 0.013041880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.218203376617 -807.218251511131 -0.000048134513 -807.218374217844 -0.000122706713 -807.218364968472 0.000009249371 -807.218374856627 -0.000009888155 -807.218375222915 -0.000000366288 -807.218375248969 -0.000000026054 -807.218375249923 -0.000000000955 -807.218375249987 -0.000000000064 -807.218375249998 -0.000000000011 -807.218375250 10 8.032836453470e+02 -4.212922217234e+03 1.438421299193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800866 -18.800716 -18.758141 -18.758038 -10.028725 -10.028703 -9.963533 -9.963467 -9.915494 -9.915429 -9.907103 -9.907088 -9.906772 -9.906676 -9.902036 -9.901997 -9.899417 -1.001810 -1.001770 -0.925837 -0.925782 -0.754021 -0.739665 -0.702707 -0.685985 -0.685220 -0.659916 -0.619890 -0.577972 -0.535326 -0.519052 -0.514858 -0.505397 -0.501758 -0.441403 -0.438541 -0.429171 -0.428770 -0.415985 -0.413998 -0.407341 -0.407110 -0.397907 -0.386730 -0.374297 -0.373248 -0.366278 -0.358627 -0.354748 -0.349272 -0.343023 -0.327261 -0.319299 -0.319258 -0.315015 -0.301601 -0.292245 -0.291962 -0.287893 -0.257109 -0.247609 -0.245944 -0.242682 -0.224667 -0.224587 -0.048117 -0.046716 -0.040278 -0.038377 0.056913 0.075374 0.084686 0.088882 0.099726 0.106003 0.107654 0.113864 0.116994 0.121323 0.128094 0.133289 0.134601 0.140749 0.142861 0.143310 0.154443 0.162556 0.165249 0.168120 0.170425 0.175961 0.176640 0.188012 0.191388 0.198482 0.201666 0.203264 0.220099 0.226059 0.231492 0.237422 0.243013 0.253483 0.255591 0.260864 0.261826 0.269291 0.272313 0.279516 0.287379 0.293952 0.294379 0.309726 0.319662 0.322292 0.334663 0.343789 0.352767 0.359270 0.367959 0.374451 0.375000 0.381467 0.399908 0.407264 0.429663 0.437117 0.443895 0.445258 0.467492 0.473357 0.491777 0.495801 0.506658 0.515255 0.528606 0.529497 0.564654 0.566172 0.575797 0.585134 0.596408 0.609279 0.611726 0.646472 0.663334 0.685817 0.713410 0.722968 0.726504 0.727451 0.801092 0.819291 0.837309 0.841324 0.869486 0.870714 0.874392 0.884943 0.894547 0.903841 0.919291 0.926963 0.985736 0.995122 1.016077 1.025550 1.043704 1.049966 1.064576 1.071350 1.081244 1.082908 1.089848 1.094012 1.112599 1.127874 1.150728 1.164430 1.223794 1.235730 1.237535 1.257351 1.288984 1.313676 1.348844 1.359205 1.382622 1.462423 1.640652 1.646353 1.755977 1.756711 22.363484 22.373084 22.393620 22.424863 22.513664 22.571316 22.607998 22.608386 22.615284 22.656072 22.669408 22.685547 22.692271 41.516377 41.523419 41.526255 41.530896 29.115702 29.115705 29.117260 29.117260 15.958294 15.958295 15.958984 15.959007 15.955730 15.955734 15.954906 15.954893 15.956664 15.956665 15.956721 15.957001 15.957736 2.480241 2.480538 2.802728 2.803247 1.471123 1.566075 1.496341 1.531660 1.523528 1.536489 1.632483 1.606922 1.306659 1.542928 1.513574 1.577653 1.374883 1.325389 1.479066 1.177674 1.407518 1.568648 1.259152 1.429061 1.237695 1.448286 1.711723 1.222478 1.412456 1.199089 1.340183 1.368856 1.569360 1.143916 1.495761 1.734785 1.378043 1.544596 1.301474 1.727491 1.902989 1.235510 2.341739 2.181635 1.216544 1.371802 2.374568 2.380713 1.762247 1.857247 1.975043 1.901392 2.016449 1.980030 1.333289 1.033201 1.455961 1.112600 1.144498 1.055133 1.325667 1.165095 1.496887 1.241611 1.146940 1.384499 1.152665 1.076450 1.270862 1.265358 1.308389 1.293305 1.304754 1.386335 1.433395 1.477640 2.130567 1.230259 1.561810 1.371685 1.315508 1.401716 1.366326 1.298446 1.347891 1.327149 1.324055 1.134745 1.138326 1.583919 1.602908 1.445466 1.334688 1.293656 1.461697 1.802426 1.630303 1.460032 1.742625 1.817199 1.764549 1.471013 1.957386 1.546459 2.589770 2.416685 1.906814 1.698359 1.918152 1.813685 2.235620 2.101468 2.284958 1.949288 3.136170 2.900681 2.251845 2.213047 1.624020 1.845874 2.397851 1.954698 2.128112 2.153423 2.251126 2.572785 2.529727 2.648677 2.411432 2.172404 2.720403 2.498615 2.420113 2.383277 2.598117 2.874660 2.729855 2.740351 2.967226 3.010793 2.799276 3.009261 2.880654 2.607934 2.752029 2.764379 3.024201 2.866504 2.758404 2.827541 2.997464 2.945980 2.676389 2.567412 2.657649 2.669236 2.671935 2.706730 2.755551 2.696686 2.634900 2.636461 2.885021 2.731556 2.805016 2.674253 2.793259 2.874112 2.910421 2.891622 3.009374 3.099609 5.170565 5.146527 4.938433 5.096240 57.404858 57.405274 57.402446 57.395550 57.410712 57.410258 57.387398 57.387570 57.397840 57.380448 57.380224 57.402634 57.390699 105.845745 105.843633 105.847099 105.848526 8.032836453470D+02 PT13290.500S 2017-12-16T18:17:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.283756 -0.283702 -0.220166 -0.220190 -0.395598 -0.418175 -0.418209 -0.093771 -0.093926 -0.089503 -0.089382 0.282416 0.282598 -0.582464 -0.582387 -0.778685 -0.778788 0.224381 0.224304 0.221920 0.221116 0.221936 0.221051 0.258280 0.258247 0.258533 0.258515 0.222677 0.224767 0.222659 0.224764 0.257630 0.245057 0.247543 0.257653 0.245088 0.247565 0.00000 -10.02870 -9.96353 -9.96347 -9.91549 -9.91543 -9.90710 -9.90709 -9.90677 -9.90668 -9.90204 -9.90200 -9.89942 -1.00181 -1.00177 -0.92584 -0.92578 -0.75402 -0.73967 -0.70271 -0.68599 -0.68522 -0.65992 -0.61989 -0.57797 -0.53533 -0.51905 -0.51486 -0.50540 -0.50176 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0.00148 -0.00554 -0.00876 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13245 0.85923 0.95233 0.91131 1.10061 1.16774 1.13550 0.31824 0.38768 0.30832 1.13245 0.85923 0.95262 0.91105 1.10496 1.14941 1.14890 0.32381 0.36624 0.32487 1.13254 0.85917 0.97561 0.85834 1.18054 1.09486 1.10086 0.39833 0.37395 0.28022 1.13254 0.85917 0.97553 0.85845 1.17574 1.11594 1.08469 0.39672 0.39523 0.26051 1.17427 0.81423 0.72151 0.63440 0.84868 0.88589 0.92830 0.05991 0.13422 0.18153 1.17429 0.81418 0.72565 0.63385 0.85127 0.88090 0.93220 0.04060 0.13875 0.23191 1.17429 0.81418 0.72563 0.63401 0.85094 0.88162 0.93177 0.04043 0.14550 0.22613 1.17448 0.81395 0.74666 0.61665 0.75977 0.83798 0.94182 0.02946 0.08233 0.07405 1.17448 0.81395 0.74663 0.61721 0.76329 0.82793 0.94848 0.03070 0.06791 0.08608 1.17447 0.81410 0.76290 0.44657 0.74441 0.93812 0.89765 0.23184 0.00899 0.04537 1.17447 0.81410 0.76292 0.44631 0.74490 0.93126 0.90397 0.23097 -0.00401 0.05878 1.17469 0.81405 0.81387 0.22205 0.82407 0.79527 0.80286 0.08753 0.11281 0.06874 1.17469 0.81405 0.81392 0.22201 0.82172 0.78766 0.81281 0.08952 0.11361 0.06567 1.17447 0.81425 0.75837 0.59660 0.73237 0.93173 0.93965 0.27756 0.10817 0.24360 1.17447 0.81425 0.75840 0.59692 0.73230 0.93284 0.93846 0.27704 0.11085 0.24166 1.17417 0.81433 0.72702 0.71570 0.88826 0.90182 0.95482 0.17312 0.18592 0.22245 1.17417 0.81433 0.72711 0.71547 0.88920 0.90363 0.95213 0.17417 0.18723 0.22043 0.51234 0.26896 0.51237 0.26880 0.51203 0.27467 0.51189 0.25302 0.51212 0.27439 0.51183 0.25327 0.51023 0.24801 0.51020 0.24824 0.51337 0.24589 0.51342 0.24608 0.51237 0.26663 0.51203 0.26478 0.51236 0.26667 0.51202 0.26463 0.50418 0.24596 0.50273 0.25087 0.50523 0.24998 0.50262 0.25103 0.50512 0.24991 0.50448 0.24548 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.273401 -0.273540 -0.254399 -0.254505 -0.382957 -0.423583 -0.424498 -0.077156 -0.076645 -0.064425 -0.063665 0.284078 0.284351 -0.576791 -0.577184 -0.757607 -0.757879 0.218699 0.218831 0.213301 0.235099 0.213497 0.234896 0.241763 0.241560 0.240740 0.240508 0.220996 0.223187 0.220966 0.223350 0.249858 0.246402 0.244786 0.246347 0.244970 0.250048 0.00000 -4.16655565e-03 -1.76549126e-01 -9.00199806e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0106 -0.4487 -0.0229 0.4495 -98.9705 -90.9660 -110.7617 -0.9801 11.7283 1.5926 1.2622 9.2667 -10.5289 -0.9801 11.7283 1.5926 2.5745 -2.2141 3.5439 -1.8598 -64.4429 -3.8326 1.0367 11.8451 -1.5518 6.6391 -6687.4932 -1155.6696 -910.3483 -19.0658 -5.5076 -14.9347 -11.9070 106.6312 -5.0794 -1257.1295 -1556.9468 -334.8523 23.1093 -10.7041 -19.2035 0 -807.2183752 9.283E-9 6.702E-6 0.9384351,6.8895739,-7.8280089,-0.7287155,8.7197171,1.1840505 C01 [X(C13H20O4)] -0.0041666 -0.1765491 -0.009002 @ -0.000011763 0.000011257 0.000004304 0.000011202 0.000006542 -0.000009234 -0.000005385 -0.000000794 0.000000851 -0.000003177 -0.000004411 -0.000014816 0.000003812 -0.000007327 0.000001862 -0.000013425 0.000003575 -0.000005402 0.000001316 0.000003058 -0.000001580 0.000015966 -0.000014415 0.000000219 -0.000011521 0.000000063 -0.000002302 -0.000003134 -0.000010067 0.000004967 -0.000001750 -0.000003471 0.000000930 0.000017838 0.000019805 -0.000001731 0.000004372 -0.000010165 0.000020565 -0.000003155 0.000001357 0.000004895 -0.000002422 0.000007932 0.000004732 0.000011798 0.000018381 -0.000008119 0.000008656 -0.000013961 -0.000002105 -0.000002067 0.000005442 0.000002758 -0.000002000 -0.000002449 0.000001055 0.000005024 -0.000001404 0.000000238 0.000001035 0.000001955 -0.000002168 0.000001212 0.000000709 -0.000002277 -0.000000096 -0.000001630 -0.000002073 -0.000000648 -0.000001054 0.000000646 0.000002676 -0.000000081 0.000002123 0.000001287 -0.000002153 0.000002233 0.000000806 0.000005900 0.000001381 -0.000000179 -0.000005200 0.000005745 0.000000104 -0.000002705 0.000005138 0.000001234 0.000003189 0.000005304 0.000000026 0.000000023 0.000006032 -0.000008987 -0.000003752 0.000000365 0.000002847 -0.000006620 -0.000006327 -0.000011324 -0.000007010 0.000000397 -0.000001178 0.000003783 -0.000004085 -0.000005319 0.000001321 -0.000008968 -0.000003681 0.000004377 -0.000005557 220.1366999999999 AuxInfo=1/0/N:14,15,16,17,10,11,5,6,7,12,13,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:37OOO1O1CCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s8;s9;s1s3;s2s4;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000236031 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,5,6,7,12,13,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:37OOO1O1CCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s8;s9;s1s3;s2s4;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2802.inp" -scrdir="/scratch/" chk=000236031-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 000236031 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000106 0.000026 0.087396 0.028545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.176593e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1163.9988666123 210 488 210 65 65 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:14,15,16,17,10,11,5,6,7,12,13,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:37OOO1O1CCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s8;s9;s1s3;s2s4;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.495642 0.000000 2.336988 7.751734 0.000000 7.731274 2.336875 8.637046 0.000000 3.871238 3.870745 4.431311 4.414173 0.000000 2.472546 5.026647 3.352562 5.411929 1.544985 0.000000 5.026477 2.473199 5.423687 3.349836 1.545044 2.556756 0.000000 1.513772 6.388075 2.785932 6.662041 2.570292 1.544518 3.940470 0.000000 6.387734 1.514056 6.679079 2.783367 2.569570 3.939952 1.544393 5.139689 0.000000 2.402950 6.868946 4.144075 6.691616 3.161454 2.561624 4.575092 1.508292 5.567571 0.000000 6.876999 2.403618 6.718106 4.142377 3.168825 4.578100 2.560599 5.574305 1.508242 6.136918 0.000000 1.399039 8.034027 1.253005 8.601374 4.571400 3.218480 5.608060 2.479384 6.980188 3.648563 7.265314 0.000000 8.023325 1.399020 8.612149 1.253125 4.562221 5.602033 3.217307 6.971552 2.478164 7.247311 3.648576 8.720184 0.000000 3.504327 7.409466 4.884051 7.227760 3.806234 3.631811 5.289793 2.530406 5.997370 1.355088 6.372888 4.572709 7.826570 0.000000 7.424582 3.501697 7.260930 4.879905 3.818466 5.298642 3.634271 6.011198 2.530686 6.380087 1.355114 7.851401 4.569182 6.326190 0.000000 2.391314 9.257106 2.470738 9.714172 5.935234 4.476303 6.861149 3.803043 8.305668 4.737856 8.679139 1.514005 9.855146 5.697674 9.328363 0.000000 9.247195 2.392438 9.728572 2.470168 5.928201 6.855602 4.475204 8.298097 3.803252 8.661089 4.740869 9.857401 1.514001 9.303964 5.696197 10.912537 0.000000 4.154346 4.215150 4.216622 5.133882 1.108057 2.181832 2.183592 2.791772 2.813784 3.511956 2.840984 4.627787 5.138356 3.883624 3.276352 6.095374 6.476308 0.000000 4.211703 4.148515 5.151702 4.186544 1.107920 2.182803 2.181072 2.816234 2.792298 2.833341 3.527384 5.144668 4.608130 3.268998 3.909309 6.476631 6.076247 1.777761 0.000000 2.712532 5.124909 4.081576 5.113862 2.187621 1.107949 2.801688 2.175467 4.234131 2.776415 5.163351 3.657045 5.438440 4.005608 5.968641 4.650219 6.636927 3.100629 2.535238 0.000000 2.644434 5.156063 2.822701 5.898497 2.178472 1.106890 2.782195 2.162539 4.229157 3.484894 4.702273 2.902868 5.873884 4.539231 5.560838 4.119577 6.982241 2.532459 3.094519 1.785910 0.000000 5.126388 2.721510 5.123397 4.089850 2.188079 2.800473 1.107909 4.232832 2.175586 5.159660 2.768685 5.445377 3.667924 5.957389 3.999138 6.646869 4.663489 2.538710 3.100354 3.148002 2.567835 0.000000 5.152681 2.638900 5.902972 2.822347 2.177806 2.782757 1.106996 4.230517 2.163406 4.704390 3.483915 5.873360 2.897375 5.559624 4.544320 6.979403 4.109027 3.094659 2.528853 2.569715 3.108969 1.785798 0.000000 2.129698 6.607871 2.409389 7.169308 2.811363 2.184033 4.236767 1.106310 5.275572 2.174174 5.404192 2.563772 7.368150 2.679191 5.697155 4.029501 8.701736 2.576925 3.161423 3.093185 2.508878 4.422182 4.771674 0.000000 6.600734 2.128891 7.179673 2.404715 2.803621 4.232744 2.184107 5.269839 1.106237 5.391122 2.174722 7.369632 2.560705 5.676586 2.680219 8.700876 4.027482 3.146262 2.569703 4.423366 4.767339 3.093426 2.515767 5.474584 0.000000 2.696129 7.037993 4.798126 6.542807 3.614259 2.896008 4.819131 2.216281 5.870041 1.099672 6.665391 4.081500 7.217684 2.133937 7.010698 4.931534 8.587883 4.221635 3.195690 2.666075 3.854141 5.460668 4.690830 3.127885 5.623386 0.000000 7.045688 2.700593 6.569415 4.799298 3.621017 4.819148 2.891507 5.875184 2.216220 6.664373 1.099668 7.235995 4.085626 7.003156 2.133700 8.607748 4.940443 3.209247 4.235110 5.458998 4.685542 2.653763 3.846680 5.634748 3.128447 7.225597 0.000000 4.381381 7.972350 5.933052 7.512275 4.608007 4.527462 6.005369 3.529659 6.592444 2.142632 7.048944 5.528043 8.246794 1.095603 6.909091 6.533000 9.737217 4.771701 3.878590 4.730550 5.504665 6.780051 6.167546 3.772108 6.109645 2.485109 7.779533 0.000000 3.852875 7.532054 4.704588 7.636921 3.937617 3.931944 5.461614 2.794316 6.053044 2.144829 6.163524 4.654711 8.114835 1.097188 5.972472 5.891287 9.594302 3.698647 3.540913 4.554028 4.694570 6.040106 5.930935 2.482987 5.809202 3.119327 6.740849 1.867546 0.000000 7.991805 4.379387 7.550319 5.929683 4.622243 6.015137 4.528978 6.609340 3.529828 7.059643 2.142611 8.276618 5.525492 6.913441 1.095638 9.767604 6.533113 3.890564 4.800848 6.791350 6.168150 4.721589 5.507996 6.133706 3.773187 7.790086 2.484633 7.533300 6.407221 0.000000 7.547702 3.847908 7.669298 4.697849 3.949722 5.473241 3.937268 6.068543 2.794852 6.172658 2.144857 8.139189 4.647815 5.974165 1.097168 9.617114 5.884946 3.542048 3.725603 6.056445 5.935031 4.551115 4.705324 5.830990 2.484172 6.750299 3.119160 6.404071 5.680721 1.867609 0.000000 2.555273 9.866365 3.254536 10.113924 6.387032 4.928730 7.427652 4.029381 8.853315 4.634180 9.294114 2.164016 10.378298 5.511960 9.865721 1.102068 11.495928 6.598924 6.764672 5.000680 4.794404 7.352300 7.481035 4.343496 9.129569 4.718947 9.329300 6.214951 5.801641 10.342094 10.046671 0.000000 2.775170 9.061572 3.087870 9.455631 6.028843 4.512479 6.750086 4.172609 8.258190 5.128801 8.762563 2.153429 9.573007 6.247548 9.545117 1.105113 10.530072 6.339682 6.615131 4.479104 4.074384 6.479302 6.730170 4.590058 8.694382 5.143701 8.656535 7.056504 6.559607 10.053867 9.860651 1.779977 0.000000 3.323219 9.917803 2.638466 10.558660 6.664843 5.280072 7.565296 4.610268 8.975481 5.629624 9.207920 2.150343 10.612399 6.479847 9.836819 1.099830 11.633211 6.687543 7.284232 5.576114 4.785290 7.240561 7.777928 4.621942 9.444946 5.933234 9.037116 7.352305 6.528269 10.174826 10.202916 1.808164 1.794361 0.000000 9.053495 2.806134 9.487081 3.064100 6.032758 6.749451 4.524885 8.255096 4.194079 8.741316 5.167847 9.584305 2.152483 9.520457 6.280381 10.535824 1.105344 6.637830 6.322290 6.461585 6.746427 4.518780 4.058655 8.707079 4.596857 8.625281 5.198032 10.018546 9.844613 7.096967 6.579137 11.162825 10.062708 11.232507 0.000000 9.926745 3.317242 10.587501 2.643647 6.663975 7.577036 5.289874 8.981032 4.604411 9.200468 5.616431 10.633253 2.149940 9.815841 6.453692 11.656018 1.099984 7.281959 6.669923 7.255574 7.800991 5.603206 4.797901 9.453827 4.609713 9.032350 5.928832 10.146153 10.179524 7.324845 6.494832 12.175934 11.249281 12.429992 1.792196 0.000000 9.834417 2.536624 10.098988 3.268546 6.364531 7.399018 4.903631 8.827757 4.017412 9.267080 4.623358 10.353114 2.165102 9.837766 5.507381 11.466852 1.101630 6.748681 6.577012 7.320438 7.450969 4.975650 4.761543 9.112017 4.345079 9.301997 4.702907 10.313513 10.019015 6.209994 5.801763 12.106454 11.130223 12.121476 1.781212 1.809115 0.000000 C13H20O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:14,15,16,17,10,11,5,6,7,12,13,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:37OOO1O1CCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s8;s9;s1s3;s2s4;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6984755 0.1588757 0.1544565 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= 10153 NPrTT= 51138 LenC2= 8683 LenP2D= 27339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.35D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 202 203 203 203 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -806.786550694229 -806.694264003007 0.092286691222 -807.001740442270 -0.307476439263 -807.042182036493 -0.040441594224 -807.207188395793 -0.165006359300 -807.217298819019 -0.010110423226 -807.218097624011 -0.000798804992 -807.218370733562 -0.000273109551 -807.218385179893 -0.000014446330 -807.218345158054 0.000040021839 -807.218342258787 0.000002899267 -807.218345608628 -0.000003349841 -807.218345644186 -0.000000035559 -807.218345653745 -0.000000009559 -807.218345654816 -0.000000001071 -807.218345654819 -0.000000000003 -807.218345654846 -0.000000000027 -807.218345655 17 8.032837091949e+02 -4.212922141767e+03 1.438421220305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140838. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 2.24D+02 6.03D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 6.75D+01 1.46D+00. 111 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 2.17D-01 5.21D-02. 111 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 7.13D-05 9.79D-04. 56 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 4.91D-09 5.83D-06. 3 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 3.73D-13 4.56D-08. 1 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 2.45D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 504 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.559 -0.094 163.116 -5.440 0.049 140.804 194.407 -0.255 284.943 -4.380 -0.111 274.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2212.900S 2017-12-16T18:26:49.000+01:00 -18.80087 -18.80072 -18.75813 -18.75804 -10.02872 -10.02871 -9.96353 -9.96346 -9.91549 -9.91544 -9.90710 -9.90709 -9.90677 -9.90668 -9.90204 -9.90200 -9.89942 -1.00181 -1.00177 -0.92584 -0.92578 -0.75402 -0.73967 -0.70271 -0.68599 -0.68522 -0.65992 -0.61989 -0.57797 -0.53533 -0.51905 -0.51486 -0.50540 -0.50176 -0.44140 -0.43854 -0.42917 -0.42877 -0.41599 -0.41400 -0.40734 -0.40711 -0.39791 -0.38673 -0.37430 -0.37325 -0.36628 -0.35863 -0.35475 -0.34927 -0.34302 -0.32726 -0.31930 -0.31926 -0.31502 -0.30160 -0.29225 -0.29196 -0.28790 -0.25711 -0.24761 -0.24594 -0.24268 -0.22467 -0.22459 -0.04811 -0.04671 -0.04028 -0.03837 0.05691 0.07537 0.08468 0.08888 0.09973 0.10600 0.10765 0.11386 0.11699 0.12132 0.12809 0.13329 0.13460 0.14075 0.14286 0.14331 0.15444 0.16256 0.16525 0.16812 0.17042 0.17596 0.17664 0.18801 0.19139 0.19848 0.20167 0.20326 0.22011 0.22606 0.23149 0.23742 0.24301 0.25348 0.25559 0.26086 0.26182 0.26929 0.27231 0.27952 0.28738 0.29395 0.29438 0.30973 0.31966 0.32229 0.33466 0.34379 0.35277 0.35927 0.36796 0.37446 0.37500 0.38147 0.39991 0.40726 0.42966 0.43712 0.44389 0.44526 0.46749 0.47336 0.49178 0.49580 0.50666 0.51526 0.52861 0.52949 0.56465 0.56617 0.57579 0.58513 0.59641 0.60928 0.61173 0.64647 0.66333 0.68582 0.71341 0.72297 0.72650 0.72745 0.80109 0.81929 0.83731 0.84133 0.86949 0.87072 0.87439 0.88495 0.89455 0.90384 0.91929 0.92696 0.98574 0.99513 1.01607 1.02555 1.04370 1.04997 1.06458 1.07135 1.08124 1.08291 1.08985 1.09401 1.11260 1.12787 1.15073 1.16443 1.22379 1.23573 1.23754 1.25735 1.28899 1.31369 1.34884 1.35921 1.38262 1.46242 1.64065 1.64635 1.75598 1.75671 22.36348 22.37308 22.39362 22.42486 22.51367 22.57132 22.60799 22.60840 22.61529 22.65608 22.66941 22.68555 22.69228 41.51638 41.52342 41.52626 41.53090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.273430 -0.273545 -0.254412 -0.254497 -0.382845 -0.423628 -0.424587 -0.077086 -0.076553 -0.064384 -0.063614 0.284111 0.284308 -0.576809 -0.577190 -0.757622 -0.757848 0.218669 0.218820 0.213314 0.235102 0.213508 0.234882 0.241715 0.241540 0.240697 0.240482 0.221014 0.223191 0.220969 0.223329 0.249857 0.246404 0.244786 0.246341 0.244967 0.250046 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C C C C C C C C C -0.273430 -0.273545 -0.254412 -0.254497 0.054644 0.024787 0.023804 0.164629 0.164987 0.176313 0.176868 0.284111 0.284308 -0.132604 -0.132892 -0.016575 -0.016495 0.00000 -5.27353630e-03 -1.76710916e-01 3.47552437e-03 1.57559313e+02 -9.44380808e-02 1.63116195e+02 -5.43968128e+00 4.93454709e-02 1.40803959e+02 -10.2836 -5.8297 -3.3288 0.0003 0.0007 0.0009 12.0413 26.2515 32.6181 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9876 26.2256 32.6166 38.0455 43.9381 47.3860 50.5522 66.2329 67.4354 81.7100 93.3589 96.4298 123.9299 162.3545 178.6597 225.8867 229.8950 267.8924 292.3649 332.6274 343.8286 366.4324 368.5596 428.3480 439.7550 516.3558 527.8438 566.2294 569.0230 612.1087 620.6228 669.3869 677.2368 752.5903 823.9059 844.5689 851.1926 864.8345 896.9902 922.0075 940.9617 959.0907 961.2686 993.0591 994.8071 998.3810 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