Gaussian 09 GINC-KIMIK2021 CBGUSER 000184624 EM64L-G09RevD.01 13-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 192.12659999999994 0 1 AuxInfo=1/0/N:12,15,9,10,11,6,13,8,14,5,7,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:31OO1O1CC3C3CC3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s6s7;s4;s4;s5s7;s8;s2s5;s1s3;s14;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12389.inp" -scrdir="/scratch/" chk=000184624.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 000184624 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 16 16 16 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 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 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 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 (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 1 1 2 3 4 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 12 12 12 13 14 15 15 15 7 14 13 14 5 6 9 10 11 13 8 16 8 11 17 12 18 19 20 21 22 23 24 25 26 27 28 15 29 30 31 1.4723 1.3779 1.2108 1.2087 1.526 1.517 1.5391 1.5406 1.3372 1.498 1.3383 1.0893 1.5122 1.5014 1.1217 1.4913 1.0949 1.0938 1.1015 1.095 1.0968 1.0957 1.0908 1.1004 1.1022 1.0973 1.1039 1.4881 1.1016 1.1023 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 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 7 5 5 5 6 6 9 4 4 11 4 4 8 1 1 1 8 8 11 6 6 7 4 4 4 18 18 19 4 4 4 21 21 22 5 5 7 8 8 8 25 25 26 2 2 5 1 1 3 14 14 14 29 29 30 1 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 6 9 10 9 10 10 11 13 13 8 16 16 8 11 17 11 17 17 7 12 12 18 19 20 19 20 20 21 22 23 22 23 23 7 24 24 25 26 27 26 27 27 5 28 28 3 15 15 29 30 31 30 31 31 118.2124 111.4147 108.3573 109.1589 108.6976 108.6428 110.5735 123.1209 117.2595 119.615 124.5321 114.1689 121.2922 108.9947 103.4053 108.4297 114.0746 110.347 111.2221 120.6754 123.4433 115.859 111.529 111.6235 110.8141 107.7576 107.2734 107.6403 111.4352 111.5942 111.3311 108.3183 107.3587 106.5704 122.1601 123.374 114.4658 110.5317 111.6612 112.7022 107.162 107.321 107.1888 123.4687 121.5237 115.0076 121.8985 108.7751 129.326 110.7637 112.4843 110.722 107.8427 107.0372 107.7713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 7 7 6 6 9 9 10 10 5 5 9 9 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 13 13 4 4 11 11 4 4 16 16 1 1 11 11 17 17 1 1 8 8 17 17 6 6 6 7 7 7 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 7 7 7 14 14 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 8 11 17 3 15 11 13 11 13 11 13 8 16 8 16 8 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 24 7 24 2 28 2 28 7 12 7 12 6 12 6 12 6 12 5 24 5 24 5 24 25 26 27 25 26 27 29 30 31 29 30 31 99.076 -139.2194 -21.0772 0.0457 179.8497 13.8369 -166.9451 -105.6977 73.5202 133.8216 -46.9605 -13.8215 167.1161 105.5111 -73.5514 -134.1105 46.827 64.1556 -175.243 -55.2805 -57.0714 63.5301 -176.5075 -176.2476 -55.6462 64.3163 -57.8462 63.3879 -177.6752 63.8316 -174.9343 -55.9973 -176.959 -55.7249 63.212 1.6431 -178.3331 -177.5572 2.4666 -48.3111 131.7457 130.9355 -49.0077 -1.7267 -179.9363 177.2723 -0.9373 132.4735 -49.1868 17.4907 -164.1695 -108.5631 69.7766 -135.7659 44.2123 -17.5393 162.4389 108.0544 -71.9674 -105.5075 135.298 14.5784 76.2038 -42.9907 -163.7103 122.9807 2.2123 -118.4352 -57.2345 -178.0029 61.3497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6951 LenP2D= 23383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.66D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00230 0.00246 0.00271 0.00325 0.00734 0.00862 0.01022 0.01296 0.01522 0.01683 0.01730 0.02084 0.02313 0.04035 0.04459 0.05451 0.05464 0.05522 0.05569 0.05611 0.05649 0.06927 0.07063 0.07294 0.07351 0.07399 0.07684 0.07738 0.09002 0.13339 0.13762 0.15011 0.15745 0.15897 0.15965 0.15985 0.15998 0.16003 0.16011 0.16020 0.16040 0.16065 0.16129 0.16218 0.16425 0.16588 0.17114 0.18396 0.21940 0.22560 0.23417 0.24932 0.25203 0.25709 0.26716 0.28140 0.28533 0.29193 0.30447 0.31229 0.31688 0.32082 0.32787 0.32951 0.33359 0.33432 0.33443 0.33511 0.33529 0.33638 0.33698 0.33944 0.34007 0.34204 0.34245 0.34298 0.34411 0.34647 0.34892 0.35139 0.39859 0.53832 0.57858 0.62195 0.92687 1.00077 RFO step: Lambda=-1.29391083D-07. 1 2 3 0.00231427 0.00000314 0.00000000 0.00000279 0.00000018 0.00000018 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 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 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 2.90733 2.64667 2.38378 2.36939 2.88616 2.87439 2.95624 2.95807 2.58649 2.81038 2.57031 2.07857 2.85115 2.83508 2.09691 2.86225 2.08762 2.08985 2.08359 2.08688 2.08380 2.08937 2.07772 2.08978 2.09420 2.08467 2.11781 2.86084 2.08605 2.07722 2.08596 2.02172 1.93868 1.91991 1.91644 1.89293 1.89265 1.90258 2.14372 2.11987 2.01959 2.21469 1.99802 2.07041 1.86110 1.87626 1.82574 2.00056 1.96319 1.92506 2.10167 2.15239 2.02906 1.93786 1.91399 1.92727 1.88699 1.90231 1.89444 1.93568 1.92406 1.91509 1.90515 1.88849 1.89455 2.16608 2.09405 2.02299 1.93146 1.94054 1.94720 1.86489 1.89055 1.88631 2.20002 2.09784 1.98531 2.15033 1.93701 2.19584 1.90717 1.94499 1.90781 1.91611 1.87094 1.91529 2.60795 -1.52188 0.52473 0.02252 -3.12057 -0.01191 3.12619 -2.10789 1.03021 2.08146 -1.06362 0.02948 -3.09972 2.14141 -0.98779 -2.07798 1.07601 1.03552 3.11975 -1.07660 -1.08796 0.99627 3.08311 3.13774 -1.06122 1.02562 -1.03323 1.07887 -3.11865 1.08794 -3.08314 -0.99748 -3.13758 -1.02548 1.06018 -0.02518 3.12914 3.11972 -0.00915 0.01289 -3.13309 -3.13196 0.00525 -0.00900 -3.13798 3.11975 -0.00923 2.04596 -1.10738 -0.02798 3.10186 -2.24563 0.88422 -2.01996 1.10938 0.04544 -3.10841 2.28247 -0.87138 -2.09831 2.11521 0.00803 1.05541 -1.01426 -3.12144 2.12781 0.00716 -2.11288 -1.01533 -3.13597 1.02717 -0.00001 -0.00009 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00005 0.00002 0.00000 -0.00001 -0.00002 0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00006 -0.00004 -0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00004 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00005 -0.00002 0.00000 0.00002 0.00007 -0.00003 -0.00002 0.00000 -0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00020 0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00006 0.00008 -0.00002 -0.00010 -0.00008 -0.00005 -0.00001 0.00023 -0.00002 0.00007 -0.00002 -0.00005 -0.00002 -0.00007 0.00007 -0.00001 0.00002 0.00000 0.00001 -0.00005 0.00003 0.00000 -0.00003 0.00005 0.00001 -0.00009 0.00009 -0.00013 0.00009 0.00005 -0.00002 0.00009 -0.00008 0.00003 -0.00007 0.00003 0.00003 -0.00001 -0.00002 -0.00007 0.00003 -0.00005 0.00008 0.00001 -0.00001 -0.00061 -0.00072 -0.00080 0.00007 0.00020 0.00027 0.00011 0.00024 0.00007 0.00022 0.00005 -0.00040 -0.00046 -0.00035 -0.00041 -0.00034 -0.00040 0.00029 0.00023 0.00024 0.00026 0.00020 0.00020 0.00028 0.00022 0.00022 0.00020 0.00017 0.00021 0.00016 0.00013 0.00018 0.00017 0.00014 0.00018 0.00018 0.00015 0.00033 0.00031 -0.00021 -0.00041 -0.00036 -0.00056 0.00006 -0.00008 0.00012 -0.00001 0.00023 0.00036 0.00040 0.00053 0.00023 0.00035 -0.00034 -0.00032 -0.00052 -0.00050 -0.00023 -0.00020 0.00126 0.00131 0.00131 0.00113 0.00118 0.00118 0.00069 0.00062 0.00064 0.00083 0.00076 0.00078 0.00012 -0.00027 -0.00006 -0.00006 -0.00004 0.00001 0.00002 0.00000 0.00006 -0.00002 0.00000 -0.00003 -0.00003 0.00007 -0.00001 0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00009 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00003 0.00017 0.00003 -0.00010 0.00012 0.00002 -0.00008 0.00000 -0.00010 0.00004 0.00006 0.00015 -0.00012 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-0.00065 -0.00048 0.00062 0.00024 0.00056 0.00019 -0.00115 -0.00118 -0.00110 -0.00113 -0.00022 -0.00020 -0.00007 -0.00005 0.00164 0.00162 0.00154 0.00152 0.00156 0.00154 -0.00212 -0.00175 -0.00177 -0.00141 -0.00186 -0.00150 0.00393 0.00396 0.00394 0.00395 0.00398 0.00397 0.00485 0.00448 0.00485 0.00443 0.00406 0.00443 2.90747 2.64641 2.38371 2.36933 2.88616 2.87445 2.95623 2.95808 2.58656 2.81043 2.57029 2.07852 2.85112 2.83509 2.09690 2.86226 2.08758 2.08980 2.08359 2.08684 2.08374 2.08936 2.07769 2.08976 2.09412 2.08464 2.11774 2.86093 2.08601 2.07720 2.08598 2.02209 1.93872 1.91984 1.91653 1.89296 1.89255 1.90260 2.14362 2.11989 2.01966 2.21478 1.99798 2.07036 1.86140 1.87612 1.82559 2.00067 1.96305 1.92507 2.10156 2.15242 2.02914 1.93787 1.91399 1.92732 1.88702 1.90233 1.89433 1.93572 1.92407 1.91513 1.90505 1.88840 1.89465 2.16612 2.09398 2.02302 1.93150 1.94050 1.94719 1.86487 1.89054 1.88635 2.20011 2.09776 1.98531 2.15049 1.93692 2.19578 1.90722 1.94506 1.90770 1.91634 1.87097 1.91502 2.60712 -1.52249 0.52400 0.02184 -3.12165 -0.01117 3.12699 -2.10717 1.03099 2.08215 -1.06288 0.02854 -3.10081 2.14042 -0.98893 -2.07899 1.07485 1.03510 3.11937 -1.07709 -1.08840 0.99586 3.08259 3.13740 -1.06152 1.02521 -1.03380 1.07821 -3.11916 1.08741 -3.08377 -0.99794 -3.13813 -1.02612 1.05970 -0.02456 3.12938 3.12029 -0.00896 0.01174 -3.13427 -3.13306 0.00412 -0.00921 -3.13818 3.11968 -0.00928 2.04760 -1.10576 -0.02644 3.10338 -2.24407 0.88576 -2.02208 1.10762 0.04367 -3.10981 2.28060 -0.87288 -2.09438 2.11917 0.01197 1.05936 -1.01028 -3.11747 2.13266 0.01164 -2.10804 -1.01090 -3.13191 1.03160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000018 0.009785 0.002314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.417042e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 12 12 12 13 14 15 15 15 7 14 13 14 5 6 9 10 11 13 8 16 8 11 17 12 18 19 20 21 22 23 24 25 26 27 28 15 29 30 31 1.5385 1.4006 1.2614 1.2538 1.5273 1.5211 1.5644 1.5653 1.3687 1.4872 1.3602 1.0999 1.5088 1.5003 1.1096 1.5146 1.1047 1.1059 1.1026 1.1043 1.1027 1.1056 1.0995 1.1059 1.1082 1.1032 1.1207 1.5139 1.1039 1.0992 1.1038 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 5 5 5 6 6 9 4 4 11 4 4 8 1 1 1 8 8 11 6 6 7 4 4 4 18 18 19 4 4 4 21 21 22 5 5 7 8 8 8 25 25 26 2 2 5 1 1 3 14 14 14 29 29 30 1 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 6 9 10 9 10 10 11 13 13 8 16 16 8 11 17 11 17 17 7 12 12 18 19 20 19 20 20 21 22 23 22 23 23 7 24 24 25 26 27 26 27 27 5 28 28 3 15 15 29 30 31 30 31 31 115.8359 111.0779 110.0025 109.8039 108.4568 108.4411 109.0097 122.826 121.4598 115.7139 126.8925 114.4783 118.6256 106.6329 107.5018 104.6073 114.6237 112.4825 110.2977 120.4169 123.323 116.2564 111.0312 109.6634 110.4246 108.1167 108.9942 108.5435 110.9065 110.2403 109.7264 109.1571 108.2024 108.5495 124.1071 119.9803 115.9089 110.6644 111.1848 111.5662 106.8506 108.3206 108.0774 126.0519 120.1977 113.75 123.2051 110.9825 125.8123 109.273 111.4399 109.3094 109.7848 107.1972 109.738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 7 7 6 6 9 9 10 10 5 5 9 9 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 13 13 4 4 11 11 4 4 16 16 1 1 11 11 17 17 1 1 8 8 17 17 6 6 6 7 7 7 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 7 7 7 14 14 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 8 11 17 3 15 11 13 11 13 11 13 8 16 8 16 8 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 24 7 24 2 28 2 28 7 12 7 12 6 12 6 12 6 12 5 24 5 24 5 24 25 26 27 25 26 27 29 30 31 29 30 149.4245 -87.1974 30.065 1.2901 -178.7957 -0.6824 179.1176 -120.7733 59.0267 119.259 -60.9411 1.6893 -177.6008 122.6939 -56.5962 -119.0593 61.6507 59.3311 178.7484 -61.6847 -62.3353 57.082 176.649 179.7794 -60.8033 58.7636 -59.1998 61.8148 -178.6857 62.3346 -176.6507 -57.1513 -179.7701 -58.7555 60.744 -1.4426 179.2865 178.7468 -0.5241 0.7385 -179.5128 -179.4481 0.3006 -0.5154 -179.7929 178.7485 -0.529 117.225 -63.4482 -1.6034 177.7235 -128.665 50.6619 -115.7352 63.5627 2.6036 -178.0985 130.7759 -49.9263 -120.2242 121.1923 0.46 60.4705 -58.1129 -178.8452 121.9144 0.4105 -121.0592 -58.1741 -179.678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:12,15,9,10,11,6,13,8,14,5,7,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:31OO1O1CC3C3CC3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s6s7;s4;s4;s5s7;s8;s2s5;s1s3;s14;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.755131 0.000000 2.262700 7.320396 0.000000 4.142621 3.040375 5.633666 0.000000 3.490242 2.389626 5.161167 1.525997 0.000000 3.546649 4.505293 4.804330 1.516972 2.514018 0.000000 1.472345 4.773853 2.726172 2.970432 2.485908 2.478510 0.000000 2.429832 5.162475 3.498484 2.528633 2.866460 1.338314 1.512246 0.000000 5.209448 3.084027 6.281408 1.539075 2.485313 2.483317 3.825209 3.444984 0.000000 5.142608 3.275476 6.895308 1.540610 2.499054 2.483716 4.233912 3.639963 2.531539 0.000000 2.333912 3.449513 3.968322 2.519258 1.337185 2.841874 1.501441 2.528565 3.433414 3.641305 0.000000 2.876915 6.652545 3.264659 3.916852 4.347988 2.492998 2.545240 1.491330 4.718157 4.859118 3.862845 0.000000 4.678976 1.210771 6.412284 2.581967 1.497968 3.883567 3.859291 4.358411 3.174306 2.937989 2.451871 5.834247 0.000000 1.377885 6.968910 1.208749 5.347460 4.749775 4.584497 2.446322 3.302991 6.255369 6.438793 3.521784 3.222887 5.937588 0.000000 2.330825 7.933226 2.440326 6.451819 5.766891 5.708971 3.720381 4.484630 7.521469 7.346566 4.553561 4.266580 6.813722 1.488064 0.000000 4.441654 5.226661 5.559049 2.200184 3.479860 1.089277 3.483601 2.119428 2.885494 2.676296 3.925082 2.744010 4.728471 5.386850 6.456456 0.000000 2.114322 5.202580 2.296962 3.614702 3.157386 3.143939 1.121735 2.173667 4.073856 5.039938 2.175302 2.906504 4.443522 2.517468 3.964501 4.079908 0.000000 4.981331 3.596238 5.692048 2.191877 2.777130 2.720684 3.517053 3.318975 1.094892 3.494438 3.351482 4.501665 3.626905 5.851412 7.219946 3.244068 3.467550 0.000000 5.958233 3.953935 6.939929 2.192234 3.454945 2.773721 4.593749 3.896673 1.093808 2.761705 4.399930 4.962237 4.131192 6.962689 8.233129 2.748325 4.838361 1.767970 0.000000 5.858915 2.343887 7.023234 2.187876 2.696735 3.452387 4.517757 4.379326 1.101484 2.821929 3.796395 5.731610 2.827688 6.953909 8.180213 3.892905 4.751513 1.768688 1.771975 0.000000 4.855702 3.784204 6.814378 2.192154 2.741223 2.774308 4.243700 3.698553 3.493829 1.095011 3.665935 4.813701 3.169691 6.187120 6.903089 3.006604 5.208958 4.350830 3.791837 3.808144 0.000000 5.880899 2.660567 7.665012 2.195486 2.789134 3.453586 4.947186 4.571120 2.763493 1.096787 4.080861 5.874181 2.648605 7.205499 8.104807 3.699397 5.689281 3.796305 3.047239 2.607753 1.776774 0.000000 5.830530 4.178177 7.438680 2.191395 3.466026 2.709847 4.890775 3.999471 2.818317 1.095729 4.541362 5.006749 3.988213 7.056547 7.990377 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1.13781 -0.58095 -0.04038 0.23291 0.42306 -0.28301 0.52438 0.32974 -0.81503 -0.09518 -0.45557 0.11874 0.14784 -0.01803 -0.29640 -0.03092 0.01014 -0.16726 0.13838 -0.07232 -0.04831 -0.09099 -0.00423 0.00163 -0.00832 -0.12511 -0.01748 0.00176 0.01469 0.00274 0.01038 -0.00007 0.00743 -0.00563 -0.01911 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13239 0.85926 0.95149 0.89310 0.98580 1.23949 1.20675 0.13993 0.46774 0.38782 1.13248 0.85919 0.97627 0.85192 1.07342 1.26852 1.05167 0.21425 0.41331 0.32490 1.13244 0.85923 0.97194 0.83995 1.30580 1.03609 1.07287 0.42967 0.34162 0.22565 1.17430 0.81389 0.72657 0.54628 0.88070 0.85064 0.87331 0.00161 0.00494 -0.01517 1.17439 0.81385 0.75575 0.39061 0.92756 0.89568 0.77286 -0.14413 -0.14949 0.21358 1.17439 0.81390 0.74654 0.53647 0.92292 0.90411 0.78197 0.10410 0.24283 0.25269 1.17438 0.81391 0.74163 0.64974 0.75676 0.91081 0.91362 0.04980 0.07092 0.15645 1.17437 0.81398 0.75591 0.33832 0.93224 0.86783 0.79193 -0.10125 -0.19620 0.12324 1.17423 0.81423 0.72502 0.70643 0.91021 0.93773 0.87279 0.21421 0.22597 0.15389 1.17422 0.81424 0.72436 0.71752 0.91009 0.93187 0.88146 0.20979 0.23478 0.16109 1.17438 0.81391 0.74902 0.57874 0.92343 0.91759 0.77098 0.07995 0.20652 0.22356 1.17415 0.81428 0.72217 0.74082 0.91927 0.90076 0.93440 0.21913 0.20011 0.24372 1.17457 0.81383 0.79744 0.49013 0.83870 0.90405 0.77241 0.10448 0.16764 0.14074 1.17458 0.81398 0.81547 0.18023 0.85197 0.75568 0.86793 0.04118 0.12348 0.05931 1.17413 0.81433 0.72666 0.71245 0.91186 0.93385 0.91597 0.18571 0.21645 0.19514 0.51970 0.22847 0.49993 0.23692 0.51455 0.25958 0.51567 0.27098 0.50747 0.22001 0.51394 0.25655 0.51375 0.24269 0.51484 0.26485 0.51501 0.22963 0.50965 0.25420 0.50870 0.23442 0.51316 0.24887 0.51855 0.29871 0.50372 0.24904 0.50515 0.23363 0.50340 0.24789 -1.9620 -0.7033 -2.3147 3.1147 -94.1723 -86.7170 -92.8103 -10.7984 4.0891 0.0734 -2.9391 4.5162 -1.5771 -10.7984 4.0891 0.0734 -79.8337 21.4609 -4.8728 -20.7600 -10.5044 -44.1284 10.4344 14.9233 -7.6306 -11.1135 -3420.1063 -1009.1794 -405.5339 -343.2125 175.0347 -199.1763 2.3949 94.3166 6.4970 -795.4856 -683.9562 -242.3325 10.3145 4.6651 -53.1302 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 0 192.12659999999994 AuxInfo=1/0/N:12,15,9,10,11,6,13,8,14,5,7,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:31OO1O1CC3C3CC3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s6s7;s4;s4;s5s7;s8;s2s5;s1s3;s14;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.788554 0.000000 2.336025 6.729302 0.000000 4.057486 3.039894 5.653121 0.000000 3.512335 2.451753 4.670538 1.527289 0.000000 3.476883 4.522823 5.262511 1.521062 2.513402 0.000000 1.538494 4.966363 2.778150 3.038339 2.535155 2.490852 0.000000 2.443806 5.270505 4.140341 2.578294 2.906723 1.360151 1.508765 0.000000 5.420951 3.160289 6.740536 1.564373 2.532669 2.503507 4.166981 3.626860 0.000000 4.718888 3.179091 6.598179 1.565345 2.530393 2.504054 4.126496 3.603064 2.548106 0.000000 2.450717 3.612163 3.306329 2.544084 1.368710 2.829155 1.500257 2.532464 3.616398 3.603534 0.000000 3.014667 6.777596 4.555012 3.975420 4.419765 2.531330 2.567569 1.514635 4.862639 4.848851 3.907599 0.000000 4.662152 1.261443 5.471941 2.629676 1.487188 3.917842 3.849522 4.391845 3.147737 3.161300 2.418974 5.903055 0.000000 1.400557 6.600784 1.253829 5.272633 4.461370 4.785188 2.491301 3.671086 6.556129 5.993775 3.196876 4.040964 5.391222 0.000000 2.402480 7.632268 2.466841 6.366814 5.631553 5.850275 3.828524 4.782088 7.770586 6.814339 4.487178 4.943291 6.481737 1.513892 0.000000 4.361892 5.231186 6.226828 2.215839 3.502130 1.099933 3.487771 2.119754 2.771221 2.811793 3.928147 2.735719 4.813010 5.697000 6.669404 0.000000 2.111712 5.656306 2.339996 3.892016 3.308284 3.286818 1.109637 2.188169 4.767114 5.134909 2.153383 2.811953 4.496705 2.509514 3.974748 4.197445 0.000000 5.457809 3.672116 6.466729 2.215420 2.789233 2.780054 4.031198 3.609237 1.104720 3.522787 3.578951 4.754667 3.453255 6.467000 7.803575 3.128277 4.383234 0.000000 6.026685 4.063605 7.528616 2.198769 3.489847 2.716645 4.832671 3.975981 1.105903 2.784953 4.520077 4.983973 4.176974 7.253678 8.406685 2.522418 5.448885 1.789755 0.000000 6.090552 2.466984 7.304741 2.206090 2.798081 3.469042 4.899142 4.568734 1.102590 2.778269 4.052871 5.888760 2.853537 7.160434 8.352624 3.782324 5.514299 1.796941 1.792846 0.000000 4.183091 3.699052 6.205894 2.214400 2.783138 2.778569 3.955898 3.565296 3.521271 1.104327 3.553704 4.728051 3.472796 5.443579 6.069242 3.188456 5.045778 4.389424 3.801881 3.798442 0.000000 5.473054 2.488376 7.171765 2.204669 2.793485 3.468189 4.863031 4.548557 2.775688 1.102697 4.039236 5.876448 2.865766 6.647422 7.469197 3.811479 5.833737 3.796725 3.121962 2.549262 1.798528 0.000000 5.400765 4.077735 7.401519 2.200249 3.488577 2.718641 4.798673 3.955577 2.785563 1.105646 4.510384 4.972030 4.187086 6.747323 7.526665 2.568927 5.776515 3.803700 2.564621 3.123704 1.790198 1.792792 0.000000 2.794423 3.853576 2.908800 3.541093 2.141545 3.927705 2.213847 3.518397 4.495385 4.491000 1.099485 4.771949 2.592533 3.063306 4.328272 5.026800 2.516354 4.379697 5.476472 4.766446 4.369308 4.760118 5.473332 0.000000 2.692669 7.290979 4.341697 4.611683 4.912549 3.252673 2.852783 2.167770 5.705553 5.271321 4.257426 1.105862 6.361747 3.615676 4.226563 3.504262 3.145008 5.695114 5.861642 6.677564 4.919249 6.309435 5.438651 5.009006 0.000000 3.440082 7.286539 4.414358 4.622739 4.903319 3.265554 2.844492 2.176096 5.314948 5.704016 4.233146 1.108203 6.347578 4.172253 5.188693 3.514158 2.639790 4.977521 5.492869 6.348374 5.668872 6.676711 5.874017 4.970346 1.778073 0.000000 3.999015 7.170191 5.655664 4.190479 4.965163 2.669645 3.514944 2.177024 4.901882 4.911359 4.707251 1.103161 6.443753 5.101705 5.915050 2.406710 3.832330 4.874335 4.774019 5.971637 4.888862 5.978809 4.785507 5.663066 1.790763 1.789911 0.000000 4.700345 2.066235 5.068984 3.592472 2.193213 4.704050 4.039032 4.911129 4.158472 4.171322 2.540880 6.376925 1.120694 5.146083 6.212092 5.688611 4.527210 4.284126 5.223075 3.887594 4.303765 3.898866 5.233225 2.214316 6.745666 6.719510 7.057134 0.000000 3.146406 8.621184 2.797189 7.201139 6.525731 6.528347 4.471521 5.343168 8.553514 7.733792 5.318714 5.225561 7.443788 2.147939 1.103889 7.283188 4.407133 8.502139 9.150245 9.205379 7.017722 8.447264 8.384999 5.165291 4.431498 5.309635 6.188730 7.164613 0.000000 2.433903 7.604559 3.343694 6.168805 5.630886 5.603298 3.971676 4.647589 7.653720 6.401648 4.663383 4.762222 6.542837 2.171794 1.099219 6.321357 4.361622 7.822152 8.191177 8.252220 5.553259 7.104310 7.028391 4.703486 3.933878 5.215359 5.611183 6.422748 1.802306 0.000000 3.141230 7.701818 2.801564 6.860116 5.945521 6.555167 4.479272 5.584453 8.263585 7.236321 4.828544 5.924816 6.567764 2.148373 1.103844 7.442358 4.634340 8.321300 8.982928 8.727650 6.463686 7.759842 8.042455 4.449768 5.269222 6.172688 6.908081 6.143435 1.776959 1.801752 0.000000 0.9365047 0.3755694 0.3071232 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= 180 180 180 180 181 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6943 LenP2D= 23257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.74D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.244649548680 -691.364670472984 -0.120020924304 -691.440740097284 -0.076069624301 -690.925409248235 0.515330849050 -691.563338817165 -0.637929568931 -691.606580170312 -0.043241353147 -691.608587147661 -0.002006977349 -691.608682398306 -0.000095250645 -691.608695847119 -0.000013448813 -691.608698484248 -0.000002637130 -691.608720818063 -0.000022333815 -691.608720971941 -0.000000153878 -691.608721026819 -0.000000054878 -691.608721218578 -0.000000191759 -691.608721229558 -0.000000010980 -691.608721230147 -0.000000000589 -691.608721230214 -0.000000000067 -691.608721230219 -0.000000000005 -691.608721230220 -0.000000000001 -691.608721230 19 6.891432801820e+02 -3.644827143837e+03 1.248703702289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.71894957e-01 -2.76685926e-01 -9.10659510e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 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 0.003834800 0.006628385 -0.017426198 0.066841137 0.011583852 0.026221154 -0.016110987 -0.025027575 0.061625859 -0.003783151 -0.000670217 0.001183925 0.017602292 -0.002252134 -0.009876682 0.016590046 0.007642569 -0.003138455 0.009062508 0.002287472 0.008279094 -0.008733729 0.001739559 0.007386363 0.010694667 0.003439386 0.007849531 0.006005652 0.000337494 -0.003274610 -0.015834528 -0.002695259 0.004308410 -0.008382659 -0.009496081 0.001640234 -0.057939047 -0.012085617 -0.017672634 0.006368053 0.019555785 -0.044171796 -0.016160262 0.005341962 -0.012500805 -0.000196687 -0.006673317 -0.001115525 -0.001245928 -0.000384684 -0.006610894 -0.005002031 -0.000511663 0.004371162 0.002637109 -0.008204015 -0.001943714 0.001102415 0.000665808 -0.000826473 -0.004226516 0.001389739 -0.005060396 0.003485600 0.003604474 0.000563491 0.001529364 -0.006725940 0.000870450 0.000584717 0.005752688 -0.000044739 -0.004036909 -0.000013159 -0.002961308 -0.001527976 0.000516423 0.001348706 0.003736130 -0.002671441 -0.001547597 -0.006530579 0.009692065 -0.005121260 -0.001450815 -0.001790905 0.002044536 0.002432101 -0.001083076 0.002867151 -0.001344785 0.000107424 0.002733018 0.066841137 0.014415376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.633778886112 -691.633824210241 -0.000045324129 -691.633821087884 0.000003122358 -691.633760452297 0.000060635587 -691.633760485949 -0.000000033652 -691.633760818532 -0.000000332584 -691.633760984736 -0.000000166204 -691.633761036306 -0.000000051570 -691.633761039713 -0.000000003407 -691.633761039905 -0.000000000192 -691.633761039975 -0.000000000070 -691.633761040007 -0.000000000031 -691.633761040 12 6.882395851926e+02 -3.613856162597e+03 1.233748068099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 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 -18.813365 -18.768165 -18.767767 -10.038445 -9.989548 -9.977349 -9.936781 -9.935703 -9.934534 -9.923426 -9.915626 -9.910398 -9.897778 -9.886879 -9.886838 -1.011155 -0.956943 -0.934530 -0.795172 -0.735012 -0.721219 -0.692067 -0.649085 -0.624784 -0.618488 -0.571181 -0.549955 -0.525486 -0.505287 -0.464977 -0.447689 -0.441535 -0.426101 -0.415752 -0.410825 -0.390826 -0.388488 -0.383140 -0.374891 -0.372878 -0.367317 -0.358398 -0.355879 -0.355279 -0.337245 -0.331619 -0.329034 -0.319473 -0.306018 -0.297822 -0.295952 -0.269661 -0.249727 -0.240372 -0.221179 -0.208779 -0.109775 -0.054175 -0.036867 -0.005213 0.066423 0.079521 0.089927 0.093950 0.110266 0.111784 0.121431 0.125711 0.127272 0.132262 0.138773 0.142035 0.149971 0.153484 0.159713 0.161507 0.166090 0.175035 0.179363 0.183948 0.190126 0.197600 0.204187 0.207362 0.219036 0.222056 0.228201 0.236027 0.245870 0.249361 0.260416 0.264360 0.272225 0.275593 0.285411 0.308383 0.318386 0.320980 0.333458 0.345562 0.351994 0.361154 0.368919 0.372035 0.381837 0.397913 0.408677 0.413514 0.424803 0.433781 0.447693 0.461272 0.470939 0.490156 0.497736 0.502977 0.511284 0.515592 0.543240 0.566436 0.573402 0.585033 0.604726 0.609765 0.636130 0.656439 0.662334 0.698763 0.725940 0.741725 0.750613 0.762516 0.773947 0.819280 0.839918 0.870890 0.879656 0.886214 0.894340 0.924251 0.932628 0.958259 0.990644 1.000430 1.016569 1.037480 1.057363 1.073958 1.089854 1.099703 1.104972 1.110709 1.112952 1.137411 1.170334 1.179529 1.197008 1.214815 1.253893 1.277552 1.283282 1.319560 1.403366 1.486982 1.649699 1.706589 1.731294 22.332196 22.369332 22.491683 22.542903 22.583981 22.595867 22.619360 22.629921 22.638876 22.699010 22.727002 22.779019 41.506264 41.520216 41.542086 29.115801 29.117129 29.117056 15.958114 15.955287 15.957641 15.953359 15.958865 15.953743 15.955322 15.954969 15.954129 15.955865 15.956323 15.956447 2.477988 2.667503 2.800136 1.500574 1.529839 1.543343 1.503747 1.553243 1.476491 1.342219 1.711174 1.372638 1.637980 1.609730 1.205806 1.425878 1.588798 1.319713 1.217738 1.787984 1.399688 1.107849 1.156365 1.687823 1.240995 1.267735 1.257184 1.438991 1.303290 1.555863 1.314018 1.466729 1.934107 1.242610 1.439322 1.442459 2.204027 1.633697 2.142703 1.552809 2.238957 1.874258 2.232324 1.735691 1.716840 1.819328 1.346199 1.144510 1.347352 1.441741 1.287139 1.272594 1.146164 1.426897 1.244652 1.208060 1.196876 1.142620 1.150838 1.120887 1.284577 1.135890 1.312139 1.286722 1.001842 1.815198 1.320666 1.187372 1.344361 1.254579 1.344929 1.641216 1.491900 1.478814 1.403216 1.334448 1.514507 1.651478 1.272272 2.111020 1.771583 1.931607 1.265399 2.051237 1.497887 1.539498 2.238338 1.662658 2.040694 1.914055 2.103884 2.015051 2.629857 1.736408 1.776292 1.825540 2.413147 1.920678 2.650215 2.301938 2.166287 2.747787 2.015426 1.791741 2.758062 2.238141 2.466620 2.115027 2.071120 2.359697 2.192987 2.130798 2.402409 2.449666 2.277006 2.593896 2.355283 2.550841 2.786251 2.857646 2.785550 2.920557 2.845746 3.074751 2.873150 2.918127 3.134430 2.919375 2.995651 2.960609 2.591071 2.730573 2.693654 2.908433 2.650295 2.690640 2.676966 2.607007 2.709909 2.620350 2.584586 2.790714 2.722168 2.690854 2.848032 2.854013 2.963313 3.118561 3.339445 5.171692 5.163550 5.027882 57.409073 57.407030 57.408051 57.395843 57.394705 57.387225 57.385714 57.397622 57.401397 57.401703 57.404274 57.394657 105.845085 105.846640 105.842668 6.882395851926D+02 PT6089.200S 2017-10-13T19:53:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O 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 -0.263778 -0.165922 -0.215250 0.142927 0.349344 -0.479917 -0.238022 0.499628 -0.734719 -0.759400 -0.438074 -0.868796 -0.203990 0.316179 -0.786569 0.251835 0.263142 0.225865 0.213354 0.272520 0.229508 0.243567 0.220310 0.255358 0.236146 0.256880 0.237965 0.182741 0.247238 0.261222 0.248708 0.00000 -9.97735 -9.93678 -9.93570 -9.93453 -9.92343 -9.91563 -9.91040 -9.89778 -9.88688 -9.88684 -1.01115 -0.95694 -0.93453 -0.79517 -0.73501 -0.72122 -0.69207 -0.64908 -0.62478 -0.61849 -0.57118 -0.54995 -0.52549 -0.50529 -0.46498 -0.44769 -0.44153 -0.42610 -0.41575 -0.41082 -0.39083 -0.38849 -0.38314 -0.37489 -0.37288 -0.36732 -0.35840 -0.35588 -0.35528 -0.33725 -0.33162 -0.32903 -0.31947 -0.30602 -0.29782 -0.29595 -0.26966 -0.24973 -0.24037 -0.22118 -0.20878 -0.10978 -0.05417 -0.03687 -0.00521 0.06642 0.07952 0.08993 0.09395 0.11027 0.11178 0.12143 0.12571 0.12727 0.13226 0.13877 0.14203 0.14997 0.15348 0.15971 0.16151 0.16609 0.17503 0.17936 0.18395 0.19013 0.19760 0.20419 0.20736 0.21904 0.22206 0.22820 0.23603 0.24587 0.24936 0.26042 0.26436 0.27223 0.27559 0.28541 0.30838 0.31839 0.32098 0.33346 0.34556 0.35199 0.36115 0.36892 0.37203 0.38184 0.39791 0.40868 0.41351 0.42480 0.43378 0.44769 0.46127 0.47094 0.49016 0.49774 0.50298 0.51128 0.51559 0.54324 0.56644 0.57340 0.58503 0.60473 0.60977 0.63613 0.65644 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-0.11501 -0.18691 0.17535 1.17427 0.81427 0.72390 0.72257 0.87571 0.93195 0.89282 0.17421 0.22282 0.19277 1.17427 0.81426 0.72409 0.72149 0.92292 0.93405 0.84324 0.23570 0.22083 0.13096 1.17445 0.81387 0.75430 0.60457 0.92164 0.92266 0.73339 0.09039 0.19487 0.22179 1.17419 0.81430 0.72334 0.73634 0.92132 0.88612 0.92499 0.23941 0.17518 0.22739 1.17464 0.81387 0.79307 0.51798 0.85843 0.94473 0.68060 0.12347 0.15710 0.17649 1.17470 0.81403 0.81571 0.22067 0.81122 0.73409 0.87642 0.06208 0.13354 0.04461 1.17417 0.81435 0.72784 0.71620 0.90444 0.94326 0.89876 0.18664 0.21957 0.17460 0.51572 0.24638 0.50508 0.23983 0.51030 0.26771 0.51093 0.27933 0.50745 0.22746 0.51015 0.26335 0.50759 0.22976 0.51100 0.27923 0.51079 0.23190 0.50630 0.24984 0.50758 0.27043 0.51067 0.26104 0.51216 0.31297 0.50247 0.24891 0.50617 0.24039 0.50262 0.24830 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 O O O 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 -0.269177 -0.211741 -0.251820 0.115471 0.461027 -0.439109 -0.203627 0.421618 -0.725277 -0.721800 -0.431921 -0.822586 -0.240378 0.312930 -0.759818 0.237896 0.255098 0.221993 0.209742 0.265091 0.226496 0.262646 0.209776 0.257313 0.243863 0.221986 0.228291 0.174873 0.248622 0.253437 0.249085 0.00000 -8.53532630e-01 -1.00013313e+00 -3.74588860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1695 -2.5421 -0.9521 3.4750 -95.6014 -88.6095 -91.4003 -6.8601 8.0060 -1.8280 -3.7310 3.2609 0.4701 -6.8601 8.0060 -1.8280 -72.1193 2.7385 0.8079 -19.6000 -39.5330 -32.2626 2.9585 5.0539 0.5816 18.0153 -3225.5281 -1191.8398 -433.5675 -138.5421 144.4075 -93.6153 20.1798 13.2513 0.7305 -823.5854 -628.7649 -281.3547 -30.5197 15.7163 5.4944 0 -691.633761 9.872E-9 2.454E-5 -2.7739026,2.4243893,0.3495133,-5.1003342,5.9522397,-1.3590644 C01 [X(C12H16O3)] -0.8535326 -1.0001331 -0.3745889 @ -0.000081370 0.000087340 0.000030306 -0.000032885 0.000015693 0.000015678 0.000001917 -0.000048766 -0.000026223 -0.000010143 -0.000001135 -0.000000790 0.000051609 0.000020792 0.000034129 0.000000253 0.000020589 0.000006480 0.000019236 -0.000032134 -0.000043837 -0.000014640 -0.000010149 0.000047608 -0.000015233 -0.000019797 0.000009864 0.000018573 0.000000424 -0.000022101 -0.000027607 0.000034257 -0.000011757 -0.000016614 -0.000015692 0.000022069 0.000028028 0.000015739 -0.000021559 0.000077164 -0.000014405 0.000048590 -0.000024629 -0.000038213 -0.000008804 -0.000006760 0.000011809 -0.000005233 -0.000018185 -0.000035521 -0.000011726 0.000006354 0.000005352 -0.000011165 -0.000000613 0.000022831 0.000001185 0.000009093 -0.000009783 -0.000001816 0.000014683 -0.000005210 0.000003338 -0.000023895 -0.000003267 0.000002135 -0.000006276 -0.000001587 -0.000007898 0.000003959 -0.000019522 -0.000001322 0.000003296 -0.000023008 -0.000002109 0.000018455 0.000014812 -0.000020138 -0.000004916 0.000011966 -0.000012379 0.000017774 -0.000012264 -0.000008939 -0.000004835 0.000028113 0.000007503 -0.000008266 0.000002527 0.000008248 0.000026474 -0.000001793 -0.000019339 192.12659999999994 AuxInfo=1/0/N:12,15,9,10,11,6,13,8,14,5,7,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:31OO1O1CC3C3CC3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s6s7;s4;s4;s5s7;s8;s2s5;s1s3;s14;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000184624 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:12,15,9,10,11,6,13,8,14,5,7,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:31OO1O1CC3C3CC3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s6s7;s4;s4;s5s7;s8;s2s5;s1s3;s14;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13717.inp" -scrdir="/scratch/" chk=000184624-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 000184624 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 16 16 16 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 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 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 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 (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| 0.000176 0.000038 0.153938 0.030879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.669446e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.2347820826 182 424 182 56 56 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 31 31 31 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 0 192.12659999999994 AuxInfo=1/0/N:12,15,9,10,11,6,13,8,14,5,7,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:31OO1O1CC3C3CC3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s6s7;s4;s4;s5s7;s8;s2s5;s1s3;s14;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.788555 0.000000 2.336024 6.729302 0.000000 4.057487 3.039894 5.653120 0.000000 3.512336 2.451752 4.670538 1.527289 0.000000 3.476883 4.522824 5.262510 1.521062 2.513402 0.000000 1.538494 4.966362 2.778150 3.038339 2.535155 2.490852 0.000000 2.443806 5.270504 4.140341 2.578294 2.906723 1.360151 1.508765 0.000000 5.420951 3.160289 6.740536 1.564372 2.532669 2.503506 4.166980 3.626859 0.000000 4.718889 3.179091 6.598179 1.565345 2.530393 2.504054 4.126496 3.603064 2.548106 0.000000 2.450717 3.612163 3.306329 2.544084 1.368710 2.829155 1.500257 2.532464 3.616398 3.603534 0.000000 3.014667 6.777596 4.555012 3.975420 4.419765 2.531330 2.567569 1.514635 4.862639 4.848850 3.907599 0.000000 4.662153 1.261443 5.471941 2.629675 1.487188 3.917842 3.849522 4.391845 3.147737 3.161300 2.418974 5.903055 0.000000 1.400556 6.600784 1.253829 5.272633 4.461371 4.785188 2.491302 3.671086 6.556129 5.993775 3.196877 4.040963 5.391222 0.000000 2.402480 7.632268 2.466841 6.366813 5.631553 5.850275 3.828524 4.782088 7.770585 6.814339 4.487178 4.943291 6.481737 1.513892 0.000000 4.361892 5.231187 6.226828 2.215840 3.502131 1.099933 3.487771 2.119754 2.771220 2.811793 3.928147 2.735719 4.813010 5.697000 6.669404 0.000000 2.111712 5.656306 2.339995 3.892016 3.308284 3.286819 1.109637 2.188169 4.767114 5.134909 2.153383 2.811954 4.496705 2.509514 3.974748 4.197446 0.000000 5.457810 3.672116 6.466728 2.215420 2.789233 2.780054 4.031198 3.609238 1.104721 3.522788 3.578951 4.754667 3.453255 6.467000 7.803575 3.128278 4.383234 0.000000 6.026685 4.063605 7.528616 2.198768 3.489846 2.716644 4.832671 3.975981 1.105903 2.784952 4.520077 4.983973 4.176974 7.253678 8.406685 2.522419 5.448885 1.789755 0.000000 6.090553 2.466984 7.304740 2.206090 2.798081 3.469043 4.899142 4.568734 1.102591 2.778270 4.052871 5.888761 2.853537 7.160434 8.352624 3.782325 5.514299 1.796942 1.792846 0.000000 4.183092 3.699052 6.205893 2.214400 2.783138 2.778569 3.955898 3.565296 3.521270 1.104327 3.553704 4.728050 3.472796 5.443579 6.069242 3.188456 5.045778 4.389424 3.801880 3.798442 0.000000 5.473055 2.488376 7.171765 2.204669 2.793485 3.468189 4.863031 4.548557 2.775687 1.102698 4.039236 5.876448 2.865765 6.647422 7.469197 3.811480 5.833737 3.796725 3.121962 2.549261 1.798529 0.000000 5.400766 4.077735 7.401519 2.200249 3.488577 2.718641 4.798674 3.955578 2.785563 1.105646 4.510385 4.972030 4.187086 6.747324 7.526665 2.568927 5.776516 3.803701 2.564620 3.123705 1.790198 1.792793 0.000000 2.794423 3.853576 2.908800 3.541093 2.141544 3.927704 2.213847 3.518397 4.495384 4.491000 1.099484 4.771949 2.592533 3.063306 4.328272 5.026800 2.516353 4.379696 5.476472 4.766446 4.369308 4.760118 5.473333 0.000000 2.692669 7.290979 4.341696 4.611683 4.912549 3.252673 2.852782 2.167771 5.705553 5.271321 4.257426 1.105862 6.361746 3.615675 4.226563 3.504262 3.145008 5.695115 5.861642 6.677565 4.919249 6.309435 5.438652 5.009006 0.000000 3.440082 7.286539 4.414358 4.622739 4.903319 3.265554 2.844492 2.176096 5.314948 5.704016 4.233146 1.108203 6.347578 4.172253 5.188693 3.514158 2.639790 4.977521 5.492869 6.348374 5.668872 6.676711 5.874017 4.970346 1.778073 0.000000 3.999015 7.170191 5.655663 4.190479 4.965162 2.669645 3.514944 2.177024 4.901881 4.911359 4.707251 1.103160 6.443752 5.101704 5.915049 2.406710 3.832330 4.874335 4.774019 5.971637 4.888862 5.978809 4.785507 5.663066 1.790763 1.789910 0.000000 4.700345 2.066235 5.068984 3.592472 2.193213 4.704050 4.039032 4.911129 4.158473 4.171323 2.540880 6.376925 1.120694 5.146084 6.212092 5.688612 4.527210 4.284126 5.223075 3.887594 4.303765 3.898866 5.233225 2.214316 6.745665 6.719510 7.057134 0.000000 3.146405 8.621183 2.797189 7.201139 6.525731 6.528347 4.471521 5.343168 8.553513 7.733792 5.318714 5.225561 7.443788 2.147938 1.103889 7.283188 4.407132 8.502139 9.150245 9.205380 7.017722 8.447264 8.384999 5.165291 4.431497 5.309635 6.188729 7.164612 0.000000 2.433902 7.604559 3.343693 6.168805 5.630886 5.603297 3.971676 4.647589 7.653719 6.401648 4.663383 4.762221 6.542837 2.171793 1.099219 6.321356 4.361621 7.822152 8.191176 8.252220 5.553259 7.104310 7.028391 4.703486 3.933877 5.215358 5.611181 6.422748 1.802306 0.000000 3.141230 7.701817 2.801563 6.860115 5.945521 6.555167 4.479272 5.584453 8.263584 7.236321 4.828544 5.924816 6.567764 2.148373 1.103844 7.442357 4.634339 8.321299 8.982928 8.727650 6.463686 7.759842 8.042455 4.449768 5.269222 6.172688 6.908080 6.143434 1.776959 1.801752 0.000000 C12H16O3 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 0 192.12659999999994 AuxInfo=1/0/N:12,15,9,10,11,6,13,8,14,5,7,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:31OO1O1CC3C3CC3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s6s7;s4;s4;s5s7;s8;s2s5;s1s3;s14;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9365048 0.3755694 0.3071232 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= 7503 NPrTT= 38038 LenC2= 6943 LenP2D= 23257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.74D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.276549564522 -691.380901505033 -0.104351940511 -691.391225905414 -0.010324400381 -691.091439735127 0.299786170287 -691.615026538695 -0.523586803568 -691.632189985387 -0.017163446691 -691.633581886946 -0.001391901560 -691.633769082098 -0.000187195151 -691.633791236688 -0.000022154591 -691.633793257891 -0.000002021202 -691.633756897245 0.000036360645 -691.633756545646 0.000000351599 -691.633757244020 -0.000000698374 -691.633757376004 -0.000000131984 -691.633757402579 -0.000000026574 -691.633757404248 -0.000000001669 -691.633757404380 -0.000000000132 -691.633757404400 -0.000000000020 -691.633757404402 -0.000000000002 -691.633757404 19 6.882396953884e+02 -3.613856347142e+03 1.233748112267e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742818. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 4.37D+02 1.39D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 2.29D+02 2.71D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 6.77D-01 6.68D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 2.82D-04 1.24D-03. 54 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 2.10D-08 1.34D-05. 6 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 1.72D-12 1.42D-07. 1 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 6.92D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 433 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.167 -0.414 128.863 8.561 3.124 101.450 383.456 -7.323 204.477 45.826 14.531 184.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1760.800S 2017-10-13T20:01:27.000+02:00 -18.81335 -18.76816 -18.76777 -10.03844 -9.98955 -9.97735 -9.93678 -9.93570 -9.93454 -9.92343 -9.91563 -9.91040 -9.89778 -9.88688 -9.88684 -1.01115 -0.95694 -0.93453 -0.79517 -0.73501 -0.72122 -0.69207 -0.64909 -0.62478 -0.61849 -0.57118 -0.54996 -0.52549 -0.50529 -0.46498 -0.44769 -0.44153 -0.42610 -0.41575 -0.41082 -0.39083 -0.38849 -0.38314 -0.37489 -0.37288 -0.36732 -0.35840 -0.35588 -0.35528 -0.33724 -0.33162 -0.32903 -0.31947 -0.30602 -0.29782 -0.29595 -0.26966 -0.24973 -0.24037 -0.22118 -0.20878 -0.10978 -0.05417 -0.03687 -0.00522 0.06643 0.07952 0.08993 0.09395 0.11027 0.11179 0.12143 0.12571 0.12727 0.13226 0.13878 0.14203 0.14997 0.15349 0.15971 0.16151 0.16609 0.17504 0.17936 0.18395 0.19013 0.19760 0.20419 0.20736 0.21904 0.22206 0.22820 0.23603 0.24587 0.24936 0.26041 0.26436 0.27222 0.27560 0.28542 0.30841 0.31840 0.32099 0.33346 0.34557 0.35199 0.36116 0.36892 0.37207 0.38185 0.39793 0.40869 0.41353 0.42484 0.43380 0.44770 0.46129 0.47094 0.49016 0.49774 0.50298 0.51128 0.51560 0.54323 0.56644 0.57341 0.58503 0.60474 0.60976 0.63613 0.65644 0.66235 0.69878 0.72595 0.74173 0.75061 0.76252 0.77395 0.81928 0.83992 0.87089 0.87966 0.88622 0.89433 0.92425 0.93262 0.95827 0.99065 1.00043 1.01657 1.03748 1.05736 1.07396 1.08986 1.09971 1.10497 1.11071 1.11295 1.13741 1.17033 1.17953 1.19703 1.21482 1.25389 1.27755 1.28329 1.31956 1.40337 1.48699 1.64971 1.70659 1.73129 22.33220 22.36933 22.49168 22.54290 22.58398 22.59587 22.61936 22.62992 22.63888 22.69901 22.72700 22.77902 41.50627 41.52022 41.54209 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 O O O 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 -0.269188 -0.211746 -0.251828 0.115745 0.460877 -0.439222 -0.203452 0.421557 -0.725235 -0.721850 -0.431971 -0.822587 -0.240328 0.312895 -0.759812 0.237912 0.255077 0.221975 0.209716 0.265075 0.226493 0.262647 0.209782 0.257293 0.243865 0.221988 0.228300 0.174872 0.248626 0.253436 0.249090 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 O O O C C C C C C C C C C C C -0.269188 -0.211746 -0.251828 0.115745 0.460877 -0.201310 0.051625 0.421557 -0.028469 -0.022927 -0.174678 -0.128434 -0.065457 0.312895 -0.008661 0.00000 -8.83550802e-01 9.65760039e-01 3.94854133e-01 1.98166682e+02 -4.13517499e-01 1.28862888e+02 8.56060787e+00 3.12387509e+00 1.01449683e+02 -31.0806 -11.8444 -7.0620 -0.0008 -0.0007 -0.0004 7.8518 28.2896 35.9913 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.0313 28.1408 35.9192 68.6915 108.0791 124.3696 165.1376 172.7910 191.8795 205.3319 213.5044 239.3710 255.6278 261.9031 276.6835 311.3816 337.3337 371.6450 386.0795 441.5463 459.0640 520.5822 556.7198 573.4186 583.8892 613.0534 644.9294 656.3121 735.6902 800.7674 849.7752 873.2169 881.5976 916.9238 923.5133 935.9631 957.9366 987.3771 996.2747 1014.2273 1027.5093 1045.2113 1048.6902 1083.2519 1124.6858 1131.6838 1173.9894 1185.6335 1209.0921 1252.6818 1289.4073 1303.3890 1363.7277 1367.7216 1382.8393 1385.1413 1390.8704 1396.6017 1409.2786 1454.7242 1457.7812 1459.3298 1461.0638 1475.2092 1475.4505 1479.8796 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