Gaussian 09 GINC-KIMIK2033 CBGUSER 000270639 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 327.2236031999998 0 1 AuxInfo=1/0/N:15,16,17,18,22,23,19,20,10,11,12,21,14,13,2,8,9,3,6,7,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34SFO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s8;s3s8s10;s1;s11;s11;s12;s12;s14s17;s14s18;s9;s15s21;s16s21;s10;s10;s8;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10043.inp" -scrdir="/scratch/" chk=000270639.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 000270639 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 32 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 2 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 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 1 1 1 1 3 6 7 8 8 8 9 10 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 23 2 4 5 14 13 9 9 12 13 26 21 11 13 24 25 15 16 17 18 19 20 22 27 23 28 19 29 20 30 31 32 22 23 33 34 1.5842 1.4318 1.4328 1.7104 1.2095 1.2197 1.219 1.4233 1.4187 1.026 1.4806 1.4992 1.5205 1.1128 1.1209 1.4043 1.4054 1.416 1.408 1.4024 1.4021 1.3945 1.0902 1.3933 1.0926 1.3902 1.0879 1.3915 1.0971 1.0983 1.0985 1.403 1.4042 1.0968 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 12 12 13 6 6 7 11 11 11 13 13 24 10 10 15 8 8 17 3 3 8 1 1 19 11 11 22 11 11 23 12 12 19 12 12 20 14 14 17 14 14 18 9 9 22 15 15 21 16 16 21 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 14 5 14 14 13 26 26 7 21 21 13 24 25 24 25 25 15 16 16 17 18 18 8 10 10 19 20 20 22 27 27 23 28 28 19 29 29 20 30 30 17 31 31 18 32 32 22 23 23 21 33 33 21 34 34 103.2995 103.1908 102.0494 123.0774 111.3241 110.979 126.0427 115.9241 117.9983 125.1394 117.3675 117.4931 113.5723 112.2486 109.3328 109.5608 107.734 103.847 120.132 119.7144 120.1518 117.14 122.5892 120.2702 122.9512 123.1168 113.9193 120.0215 120.2758 119.7008 120.09 120.4836 119.4212 120.1648 120.1175 119.717 119.357 120.974 119.6688 119.3867 120.6007 120.0126 120.59 119.9045 119.5042 120.6926 119.984 119.3222 119.3872 119.4645 121.1481 119.2573 120.9777 119.765 119.1873 121.0078 119.8049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 13 13 26 26 12 12 26 26 6 6 7 7 13 13 24 24 25 25 11 11 24 24 25 25 10 10 16 16 10 10 15 15 8 8 18 18 8 8 17 17 1 1 20 20 1 1 19 19 11 11 27 27 11 11 28 28 12 12 29 29 12 12 30 30 9 9 23 23 9 9 22 22 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 14 14 14 14 14 14 12 12 12 12 13 13 13 13 21 21 21 21 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 19 20 19 20 19 20 17 18 17 18 3 10 3 10 22 23 22 23 15 16 15 16 15 16 3 8 3 8 3 8 22 27 22 27 23 28 23 28 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 21 33 21 33 21 34 21 34 14 31 14 31 14 32 14 32 15 33 15 33 16 34 16 34 90.7095 -89.7848 -159.6669 19.8387 -18.6655 160.8401 178.5702 -1.7045 0.7742 -179.5005 -0.08 178.6597 177.675 -3.5853 0.883 -179.2896 -179.1996 0.6278 -121.6197 58.8614 3.3512 -176.1677 118.0314 -61.4874 -124.1286 57.134 109.4709 -69.2665 -2.8806 178.3821 -179.3613 -0.1971 0.1555 179.3197 179.5056 -0.2096 -0.0132 -179.7284 179.3727 -0.7753 -0.3593 179.4927 -179.3707 0.7454 0.3463 -179.5376 179.9741 0.3936 0.4656 -179.1149 -179.9867 -0.3823 -0.4794 179.1249 -0.3016 179.6697 -179.4747 0.4966 0.0211 -179.907 179.7374 -0.1907 -0.0489 179.5332 -179.9028 -0.3207 0.0744 -179.5325 179.9591 0.3521 -179.8624 0.1659 0.3132 -179.6585 -179.9968 -0.0678 -0.1725 179.7565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69893 LenC2= 10568 LenP2D= 33338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.18D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00320 0.00625 0.00883 0.01339 0.01409 0.01489 0.01598 0.01668 0.01793 0.01876 0.01958 0.02024 0.02046 0.02066 0.02073 0.02080 0.02101 0.02107 0.02115 0.02120 0.02125 0.02146 0.02149 0.02214 0.03636 0.04576 0.06120 0.09662 0.09741 0.10262 0.13676 0.13944 0.14222 0.15856 0.15983 0.15994 0.16001 0.16003 0.16008 0.16009 0.16035 0.16074 0.19101 0.21845 0.22013 0.22336 0.22710 0.23223 0.23524 0.24154 0.24544 0.24879 0.24951 0.25002 0.25015 0.25018 0.25382 0.25673 0.26264 0.27429 0.28461 0.30928 0.31617 0.32309 0.32957 0.33855 0.33874 0.33990 0.34033 0.34086 0.34511 0.34798 0.35061 0.35841 0.39078 0.40624 0.41389 0.41769 0.41839 0.42806 0.43436 0.44171 0.44483 0.44694 0.45118 0.45518 0.45887 0.46655 0.47520 0.49819 0.70067 0.88088 0.95674 0.99704 1.04166 RFO step: Lambda=-6.14573761D-09. 1 2 0.00065827 0.00000032 0.00000012 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 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 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 3.51559 3.03627 3.03789 3.51441 2.38433 2.43860 2.43845 2.67745 2.63826 1.93718 2.80980 2.86620 2.92987 2.08994 2.08696 2.68701 2.68839 2.69229 2.69148 2.65706 2.65416 2.66360 2.07108 2.66104 2.07089 2.65421 2.07160 2.66069 2.06147 2.06741 2.06813 2.66668 2.66861 2.06582 2.06583 1.84516 1.84464 1.71077 2.14072 1.93612 1.93029 2.24076 2.02470 2.01770 2.17054 2.05629 2.05636 2.04299 1.93514 1.93905 1.84493 1.83685 1.85227 2.10930 2.10175 2.07209 2.04335 2.14247 2.09736 2.16548 2.10203 2.01549 2.05824 2.06728 2.15766 2.11366 2.08616 2.08326 2.11323 2.08526 2.08464 2.10466 2.09687 2.08165 2.08676 2.08672 2.10969 2.05202 2.11269 2.11839 2.06785 2.10893 2.10634 2.07652 2.07682 2.12983 2.06836 2.12862 2.08618 2.06918 2.12886 2.08513 1.58363 -1.56015 -2.77457 0.36484 -0.33909 2.80032 3.13489 -0.00280 0.00126 -3.13643 -0.00393 3.11688 3.12973 -0.03265 0.00397 3.13903 -3.13982 -0.00476 -1.67184 1.45950 0.44594 -2.70592 2.50128 -0.65057 -2.96234 0.19922 1.15655 -1.96507 -0.79940 2.36216 3.13146 -0.02524 -0.00004 3.12644 -3.13191 0.02042 -0.00036 -3.13121 3.13786 -0.00079 -0.00752 3.13701 -3.13818 0.00008 0.00742 -3.13750 3.13112 0.00284 -0.00816 -3.13645 -3.13107 -0.00192 0.00821 3.13736 -0.00188 3.13236 -3.12839 0.00586 0.00267 -3.13301 3.13353 -0.00216 0.00762 3.13586 -3.13689 -0.00865 -0.00757 -3.13674 3.13740 0.00823 3.13919 0.00476 0.00433 -3.13010 -3.13958 -0.00375 -0.00472 3.13111 0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 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 0.00001 0.00000 -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 0.00001 0.00000 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 0.00000 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 0.00000 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 0.00012 -0.00003 -0.00002 0.00013 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00000 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0.00001 0.00001 -0.00005 -0.00005 -0.00002 -0.00002 0.00004 0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00004 0.00003 0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00014 -0.00004 -0.00003 0.00019 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00007 -0.00003 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00029 0.00029 0.00027 0.00028 0.00026 0.00026 -0.00013 -0.00015 -0.00015 -0.00016 0.00004 0.00012 0.00005 0.00013 0.00003 0.00003 0.00003 0.00002 0.00063 0.00068 0.00063 0.00068 0.00057 0.00062 -0.00082 -0.00090 -0.00081 -0.00089 -0.00078 -0.00086 0.00003 0.00003 -0.00002 -0.00002 -0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 3.51574 3.03622 3.03786 3.51460 2.38431 2.43859 2.43844 2.67745 2.63828 1.93718 2.80978 2.86620 2.92985 2.08994 2.08696 2.68703 2.68839 2.69229 2.69149 2.65705 2.65416 2.66359 2.07108 2.66106 2.07089 2.65422 2.07160 2.66070 2.06147 2.06741 2.06812 2.66670 2.66861 2.06583 2.06583 1.84516 1.84468 1.71073 2.14070 1.93612 1.93029 2.24077 2.02470 2.01769 2.17056 2.05627 2.05635 2.04306 1.93510 1.93904 1.84491 1.83686 1.85225 2.10930 2.10177 2.07207 2.04334 2.14248 2.09735 2.16549 2.10202 2.01549 2.05823 2.06725 2.15770 2.11367 2.08616 2.08326 2.11324 2.08528 2.08462 2.10467 2.09687 2.08164 2.08677 2.08673 2.10968 2.05200 2.11271 2.11840 2.06783 2.10894 2.10634 2.07652 2.07683 2.12981 2.06837 2.12861 2.08618 2.06919 2.12884 2.08514 1.58392 -1.55986 -2.77429 0.36512 -0.33883 2.80058 3.13476 -0.00295 0.00112 -3.13660 -0.00389 3.11700 3.12978 -0.03251 0.00400 3.13906 -3.13980 -0.00474 -1.67120 1.46018 0.44657 -2.70524 2.50185 -0.64996 -2.96317 0.19831 1.15574 -1.96596 -0.80018 2.36130 3.13149 -0.02521 -0.00006 3.12642 -3.13195 0.02038 -0.00035 -3.13121 3.13784 -0.00081 -0.00752 3.13701 -3.13816 0.00009 0.00743 -3.13751 3.13114 0.00283 -0.00816 -3.13646 -3.13107 -0.00192 0.00821 3.13736 -0.00186 3.13236 -3.12837 0.00586 0.00267 -3.13300 3.13352 -0.00215 0.00761 3.13587 -3.13690 -0.00864 -0.00758 -3.13675 3.13740 0.00823 3.13917 0.00476 0.00432 -3.13009 -3.13957 -0.00374 -0.00472 3.13111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.002964 0.000658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.516656e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 6 7 8 8 8 9 10 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 23 2 4 5 14 13 9 9 12 13 26 21 11 13 24 25 15 16 17 18 19 20 22 27 23 28 19 29 20 30 31 32 22 23 33 34 1.8604 1.6067 1.6076 1.8597 1.2617 1.2905 1.2904 1.4168 1.3961 1.0251 1.4869 1.5167 1.5504 1.1059 1.1044 1.4219 1.4226 1.4247 1.4243 1.4061 1.4045 1.4095 1.096 1.4082 1.0959 1.4045 1.0962 1.408 1.0909 1.094 1.0944 1.4111 1.4122 1.0932 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 12 12 13 6 6 7 11 11 11 13 13 24 10 10 15 8 8 17 3 3 8 1 1 19 11 11 22 11 11 23 12 12 19 12 12 20 14 14 17 14 14 18 9 9 22 15 15 21 16 16 21 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 14 5 14 14 13 26 26 7 21 21 13 24 25 24 25 25 15 16 16 17 18 18 8 10 10 19 20 20 22 27 27 23 28 28 19 29 29 20 30 30 17 31 31 18 32 32 22 23 23 21 33 33 21 34 34 105.72 105.6899 98.0198 122.6542 110.9314 110.5973 128.3859 116.007 115.6057 124.3626 117.8165 117.8208 117.0548 110.8752 111.0996 105.7066 105.2435 106.1275 120.8543 120.4213 118.7219 117.0753 122.7546 120.1698 124.0729 120.4373 115.479 117.9285 118.4464 123.625 121.1041 119.5281 119.3622 121.0794 119.4765 119.4412 120.5883 120.1416 119.2699 119.5626 119.5605 120.8766 117.5721 121.0483 121.3751 118.4792 120.8326 120.6843 118.9756 118.993 122.0303 118.5085 121.9608 119.5294 118.5554 121.9747 119.4691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 13 13 26 26 12 12 26 26 6 6 7 7 13 13 24 24 25 25 11 11 24 24 25 25 10 10 16 16 10 10 15 15 8 8 18 18 8 8 17 17 1 1 20 20 1 1 19 19 11 11 27 27 11 11 28 28 12 12 29 29 12 12 30 30 9 9 23 23 9 9 22 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 14 14 14 14 14 14 12 12 12 12 13 13 13 13 21 21 21 21 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 19 20 19 20 19 20 17 18 17 18 3 10 3 10 22 23 22 23 15 16 15 16 15 16 3 8 3 8 3 8 22 27 22 27 23 28 23 28 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 21 33 21 33 21 34 21 34 14 31 14 31 14 32 14 32 15 33 15 33 16 34 16 90.7353 -89.39 -158.9709 20.9038 -19.4284 160.4464 179.6162 -0.1606 0.0724 -179.7044 -0.225 178.5841 179.3203 -1.8706 0.2273 179.8534 -179.8987 -0.2726 -95.7891 83.623 25.5502 -155.0376 143.3127 -37.2751 -169.7297 11.4144 66.2657 -112.5902 -45.8022 135.3419 179.4195 -1.4463 -0.0025 179.1318 -179.4453 1.1701 -0.0208 -179.4054 179.786 -0.0454 -0.4311 179.7375 -179.8045 0.0048 0.4254 -179.7653 179.4002 0.1625 -0.4675 -179.7053 -179.3969 -0.1099 0.4702 179.7572 -0.1076 179.4712 -179.2433 0.3355 0.1531 -179.5084 179.5379 -0.1236 0.4363 179.6715 -179.7308 -0.4957 -0.4338 -179.7219 179.7595 0.4714 179.8622 0.2729 0.248 -179.3413 -179.8848 -0.2147 -0.2706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.2236031999998 AuxInfo=1/0/N:15,16,17,18,22,23,19,20,10,11,12,21,14,13,2,8,9,3,6,7,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34SFO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s8;s3s8s10;s1;s11;s11;s12;s12;s14s17;s14s18;s9;s15s21;s16s21;s10;s10;s8;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.584238 0.000000 6.802076 7.289179 0.000000 1.431847 2.367202 7.036580 0.000000 1.432838 2.366182 7.772746 2.518457 0.000000 11.774494 12.657630 8.254669 12.563561 11.743968 0.000000 11.421701 12.494460 7.816792 11.999248 11.472121 2.164531 0.000000 5.930591 6.447640 2.311315 6.601731 6.568224 7.090031 7.033368 0.000000 11.154547 12.109544 7.422147 11.838198 11.211972 1.219732 1.218979 6.455426 0.000000 8.313706 8.772784 2.405069 8.844361 9.019084 6.417261 6.418269 2.464534 5.764133 0.000000 8.774708 9.410936 3.494209 9.371855 9.292806 4.945171 4.947898 2.983350 4.264969 1.499202 0.000000 4.508572 5.081915 2.917209 5.203122 5.196354 8.085374 7.913103 1.423339 7.437071 3.834983 4.337969 0.000000 6.897976 7.390153 1.209483 7.357348 7.696825 7.265572 7.050977 1.418696 6.526845 1.520523 2.526426 2.532753 0.000000 1.710422 2.562555 5.211203 2.599403 2.594886 10.298868 9.997185 4.220341 9.665750 6.609797 7.080996 2.798150 5.213232 0.000000 9.414196 9.983225 4.717106 10.171506 9.779235 4.126619 4.724382 3.716181 3.766474 2.516649 1.404331 5.047468 3.619522 7.738598 0.000000 8.883358 9.722014 3.771682 9.346449 9.379523 4.722707 4.129584 3.567814 3.766291 2.512300 1.405430 4.703061 3.087839 7.251579 2.435184 0.000000 3.995555 4.586715 4.313587 5.004537 4.336465 8.118947 8.120311 2.422768 7.606881 4.861862 5.105531 1.416023 3.771904 2.425577 5.515713 5.488881 0.000000 3.999689 4.584020 2.803868 4.353161 5.004396 9.231572 8.831154 2.483343 8.477078 4.516918 5.229026 1.407957 3.016878 2.427718 6.151841 5.425470 2.448965 0.000000 2.700460 3.382945 5.271127 3.858994 2.956718 9.284861 9.193318 3.699539 8.766217 6.163719 6.450304 2.422342 4.948455 1.402391 6.894222 6.725366 1.390151 2.807280 0.000000 2.703583 3.376975 4.140751 2.972956 3.860420 10.263272 9.821241 3.739119 9.524424 5.898675 6.548072 2.416916 4.406141 1.402052 7.408681 6.674659 2.804600 1.391531 2.425050 0.000000 10.189664 11.061277 6.006366 10.855907 10.388350 2.310927 2.311827 5.115799 1.480625 4.283513 2.784345 6.206136 5.089427 8.618098 2.413658 2.412758 6.534596 7.230396 7.777319 8.365337 0.000000 10.107455 10.801562 5.852520 10.890366 10.321290 2.733421 3.573547 4.743778 2.489885 3.797786 2.424996 5.949653 4.787165 8.488305 1.394540 2.809449 6.229914 7.099306 7.553521 8.278890 1.403035 0.000000 9.610087 10.556827 5.116774 10.118083 9.938910 3.574986 2.737737 4.626063 2.491864 3.794536 2.425814 5.656856 4.396016 8.042222 2.810965 1.393329 6.203490 6.475094 7.396347 7.623794 1.404202 2.445079 0.000000 8.594463 8.874783 3.058791 9.228985 9.282363 6.749648 7.071989 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1S|2S|34 H 1S|2S 0.74092 1.22755 0.97462 1.00634 1.18638 0.26716 1.80019 1.80002 1.80014 0.20754 0.20736 0.20713 0.76269 0.75437 0.75629 0.42947 0.33719 0.27671 1.13100 0.86130 1.01591 0.95607 1.30637 1.31280 1.31529 0.48050 0.47589 0.47365 1.13243 0.85923 0.97275 0.83549 1.24166 1.12260 1.05378 0.36888 0.35068 0.25270 1.13253 0.85900 0.96371 1.00528 1.20088 1.21716 0.99798 0.42627 0.44052 0.28090 1.13253 0.85900 0.96328 1.00477 1.24169 1.01730 1.15748 0.45667 0.29018 0.40559 1.13260 0.85893 0.98253 0.90754 1.11772 1.22896 1.00261 0.34534 0.38906 0.21567 1.13260 0.85892 0.98287 0.90744 1.16928 1.14150 1.03813 0.37518 0.33637 0.23566 1.15916 0.83108 0.82201 0.76552 0.99430 1.06661 1.05140 0.19627 0.29329 0.28920 1.15949 0.83052 0.90165 0.55480 1.00407 1.01266 0.96874 0.24754 0.22720 0.04950 1.17417 0.81409 0.71772 0.74253 0.86506 0.90498 0.94908 0.09856 0.14231 0.29104 1.17439 0.81396 0.75933 0.37781 0.82066 0.84662 0.92606 0.07667 -0.02339 -0.29199 1.17442 0.81403 0.77201 0.29700 0.81848 0.85565 0.89279 -0.07675 -0.00679 -0.07301 1.17451 0.81402 0.79242 0.25204 0.89113 0.79214 0.81777 0.05333 0.12015 0.08288 1.17414 0.81394 0.74546 0.57265 0.86000 0.91303 0.93322 -0.04062 0.14270 0.12069 1.17435 0.81402 0.75026 0.55935 0.83456 0.87000 0.92856 0.17938 0.17342 0.15320 1.17434 0.81401 0.75058 0.56593 0.83705 0.86104 0.93633 0.16274 0.09948 0.15394 1.17430 0.81408 0.74768 0.55290 0.91349 0.85483 0.87765 0.16916 0.15021 0.18680 1.17431 0.81405 0.75131 0.55453 0.89114 0.88019 0.87175 0.02105 0.19613 0.15668 1.17437 0.81402 0.75499 0.53671 0.89583 0.86522 0.85770 -0.01860 0.17457 0.11851 1.17438 0.81396 0.75389 0.56728 0.91853 0.82559 0.87118 0.06358 0.06279 0.15322 1.17437 0.81396 0.76803 0.36929 0.82055 0.81224 0.95431 0.11043 0.05727 -0.21193 1.17437 0.81401 0.75474 0.56085 0.82821 0.85318 0.94096 0.17462 0.12851 0.12471 1.17437 0.81401 0.75532 0.56352 0.81864 0.86827 0.93552 0.14941 0.15518 0.11640 0.50452 0.24474 0.49716 0.23866 0.49230 0.18372 0.51682 0.22481 0.51381 0.22304 0.51631 0.23721 0.49965 0.17947 0.50676 0.21291 0.50647 0.21280 0.50564 0.20597 0.50508 0.20557 5.0792 -5.0674 -3.0519 7.7968 -213.4011 -152.5184 -135.7169 -7.6553 5.0925 4.1534 -46.1889 14.6937 31.4952 -7.6553 5.0925 4.1534 334.2767 -59.8513 1.8448 49.0178 -213.2011 -1.0827 74.8553 -14.6908 -6.6791 25.1684 -18201.8604 -2057.3660 -812.4000 74.7151 756.8609 145.0433 154.6694 494.0644 106.8971 -3264.8655 -2705.7574 -483.3934 43.3248 140.4424 36.0906 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 0 327.2236031999998 AuxInfo=1/0/N:15,16,17,18,22,23,19,20,10,11,12,21,14,13,2,8,9,3,6,7,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34SFO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s8;s3s8s10;s1;s11;s11;s12;s12;s14s17;s14s18;s9;s15s21;s16s21;s10;s10;s8;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.860371 0.000000 7.016613 7.498140 0.000000 1.606724 2.768078 7.300245 0.000000 1.607581 2.768185 8.094267 2.820144 0.000000 11.370698 11.732074 8.618259 12.633840 11.241710 0.000000 11.322282 12.032736 8.521909 12.450608 11.131165 2.282555 0.000000 6.055377 6.585406 2.348376 6.811706 6.770980 6.859381 6.852483 0.000000 10.897853 11.436835 7.901989 12.069402 10.806557 1.290452 1.290372 6.204871 0.000000 8.487306 8.938810 2.444955 9.101054 9.257967 6.525116 6.522968 2.493034 5.821240 0.000000 8.822891 9.315998 3.767109 9.635771 9.351896 5.037827 5.037657 2.854131 4.304561 1.516728 0.000000 4.640152 5.240332 2.983508 5.424883 5.416614 7.771127 7.748093 1.416843 7.161954 3.867906 4.239439 0.000000 7.046990 7.538949 1.261735 7.583826 7.927133 7.366181 7.317862 1.396109 6.662981 1.550420 2.615999 2.532418 0.000000 1.859744 2.808028 5.281394 2.859231 2.854208 9.824311 9.784902 4.195894 9.304498 6.632308 6.977231 2.780427 5.210985 0.000000 9.176955 9.447916 4.700985 10.153777 9.623675 4.182946 4.804200 3.493785 3.783111 2.556241 1.421904 4.761577 3.527871 7.373720 0.000000 9.113325 9.845771 4.509632 9.908915 9.485630 4.804498 4.182550 3.480318 3.783120 2.551379 1.422637 4.722121 3.419390 7.318150 2.447428 0.000000 4.112170 4.744845 4.385016 5.238006 4.518510 7.437162 7.462880 2.423789 6.917972 4.879645 4.861980 1.424697 3.765792 2.403735 5.138961 5.179665 0.000000 4.126115 4.746457 2.891346 4.543878 5.249144 9.171245 9.098202 2.493914 8.539327 4.587450 5.302518 1.424272 3.056107 2.416819 5.939087 5.818295 2.469387 0.000000 2.808048 3.565402 5.382404 4.103413 3.129201 8.575844 8.587606 3.722442 8.104907 6.211948 6.264067 2.457446 4.978164 1.406058 6.517706 6.535106 1.404545 2.855311 0.000000 2.814208 3.555979 4.246544 3.153059 4.106912 10.120532 10.045062 3.763553 9.529844 5.982636 6.611470 2.447390 4.460216 1.404523 7.166223 7.052316 2.834956 1.407976 2.477264 0.000000 10.019551 10.552666 6.448027 11.098912 10.119822 2.380510 2.380497 4.879722 1.486884 4.334358 2.817681 5.964262 5.217926 8.322145 2.424205 2.424510 5.939322 7.295896 7.233817 8.385976 0.000000 9.777862 10.080922 5.991322 10.881354 10.010726 2.774243 3.651312 4.487219 2.497012 3.855817 2.465616 5.618997 4.768106 8.047962 1.409517 2.834006 5.685524 6.923708 7.009110 8.048233 1.411149 0.000000 9.717366 10.457781 5.839803 10.650735 9.876849 3.652457 2.775191 4.475810 2.498107 3.851227 2.464779 5.584663 4.686523 7.996250 2.833171 1.408164 5.722387 6.818680 7.025252 7.945447 1.412169 2.469691 0.000000 8.954567 9.199236 2.753127 9.568259 9.809380 6.841345 7.143945 3.123653 6.305574 1.105948 2.172333 4.419783 2.134313 7.119730 2.692887 3.434298 5.454698 5.034093 6.753071 6.415580 4.844473 4.085935 4.611630 0.000000 9.076188 9.657291 2.617798 9.547744 9.881776 7.127958 6.856830 3.254909 6.305083 1.104370 2.173957 4.545634 2.126923 7.244234 3.399548 2.737944 5.637935 5.087676 6.927667 6.484909 4.844463 4.586484 4.114160 1.766717 0.000000 6.533851 7.046882 3.218892 7.451288 7.045169 5.851773 5.903569 1.025113 5.219078 2.551022 2.328728 2.081351 2.058399 4.706237 2.769332 2.885917 2.538664 3.382899 3.940601 4.528587 3.937076 3.577510 3.668635 3.221171 3.417128 0.000000 9.209602 9.276076 4.669228 10.181216 9.761151 4.838729 5.773777 3.681934 4.662795 2.762128 2.181521 4.878108 3.620604 7.427475 1.095968 3.441639 5.329478 5.946577 6.656381 7.160294 3.418394 2.168592 3.929068 2.474313 3.710252 3.130761 0.000000 9.091909 9.979669 4.318043 9.738436 9.513289 5.774563 4.839281 3.655165 4.663475 2.752816 2.181537 4.805029 3.427601 7.324481 3.441096 1.095866 5.394494 5.726132 6.681976 6.951920 3.419187 3.929839 2.168149 3.766825 2.559137 3.308725 4.348231 0.000000 4.971336 5.537323 4.896269 6.207051 5.111217 6.433096 6.519219 2.638750 5.961107 4.843149 4.489731 2.190891 4.032045 3.400984 4.587704 4.717097 1.096244 3.462772 2.163357 3.931196 5.099830 4.905558 5.027781 5.442391 5.664613 2.302436 4.883263 5.093316 0.000000 4.993306 5.541386 2.171386 5.154251 6.224646 9.597298 9.497090 2.739791 8.925348 4.298295 5.287758 2.179818 2.762903 3.416013 6.048836 5.877708 3.453852 1.090884 3.946061 2.179194 7.589024 7.177418 7.031549 4.661365 4.643927 3.749021 6.002006 5.687952 4.359003 0.000000 2.927725 3.627666 6.424509 4.415968 2.678985 8.615336 8.658150 4.606447 8.222178 7.059097 6.932810 3.457303 5.928585 2.181889 7.060723 7.117406 2.183958 3.949127 1.094025 3.462731 7.525003 7.364449 7.419321 7.610059 7.808719 4.644203 7.235538 7.328975 2.510228 5.039942 0.000000 2.934898 3.608097 4.697643 2.711820 4.426582 11.182357 11.079581 4.666925 10.574958 6.704419 7.481031 3.446293 5.155428 2.178542 8.092813 7.940642 3.929147 2.180087 3.461808 1.094405 9.397306 9.043454 8.905620 7.080588 7.111559 5.508768 8.039231 7.760521 5.025383 2.526307 4.355616 0.000000 10.251813 10.400317 6.817023 11.441553 10.428047 2.428642 3.973556 5.264803 2.693040 4.748193 3.466118 6.299193 5.612973 8.584737 2.193873 3.926829 6.239996 7.614088 7.492195 8.672695 2.169574 1.093187 3.449568 4.804629 5.540496 4.354083 2.525727 5.022620 5.403602 7.917791 7.753466 9.680210 0.000000 10.150113 11.033730 6.583057 11.054124 10.201063 3.973934 2.429000 5.247990 2.693349 4.742483 3.465618 6.245466 5.491733 8.499355 3.925983 2.192793 6.298549 7.446170 7.518298 8.504873 2.169841 3.448980 1.093190 5.578272 4.847305 4.485203 5.021823 2.525854 5.596729 7.685175 7.844129 9.453531 4.333511 0.000000 0.4181471 0.0826486 0.0731384 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= 244 244 244 244 244 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69893 LenC2= 10566 LenP2D= 33189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.08D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 248 248 248 248 248 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1521.06177214169 -1521.19087520063 -0.129103058932 -1515.04744854602 6.143426654610 -1521.43594250775 -6.388493961729 -1521.55199822148 -0.116055713732 -1521.67846777056 -0.126469549080 -1521.80382041990 -0.125352649341 -1521.85061461815 -0.046794198245 -1521.84871544251 0.001899175634 -1521.85104879035 -0.002333347841 -1521.85845147045 -0.007402680095 -1521.85849167022 -0.000040199768 -1521.85850595337 -0.000014283154 -1521.85848610185 0.000019851516 -1521.85845544464 0.000030657214 -1521.85848986127 -0.000034416629 -1521.85849129073 -0.000001429461 -1521.85849132192 -0.000000031194 -1521.85849140658 -0.000000084653 -1521.85849142667 -0.000000020088 -1521.85849142773 -0.000000001068 -1521.85849142790 -0.000000000170 -1521.85849142787 0.000000000030 -1521.85849142788 -0.000000000009 -1521.85849143 24 1.518448614946e+03 -7.436437446681e+03 2.465121205008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99831702e+00 -1.99366814e+00 -1.20069836e+00 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 16 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.089444107 -0.034911838 -0.009323991 -0.075562617 -0.087465564 -0.083482384 -0.029396924 -0.033932830 0.059442229 -0.065925052 -0.028965918 0.185275975 -0.008528325 0.178606642 -0.084703168 0.037293357 0.019556827 -0.087067502 0.017951752 0.046392254 0.083457065 -0.002927084 -0.000608683 0.003626597 -0.044724948 -0.053587163 0.002691927 0.008027643 -0.023260481 0.000383163 -0.003956900 -0.006067395 -0.005159321 0.018735575 -0.004144870 -0.008597489 0.019555565 0.033145554 -0.056061032 0.056864564 -0.025288858 -0.005993704 -0.000208832 -0.000872148 -0.002999595 -0.001962892 -0.000426047 0.005876946 0.000481467 -0.002403423 0.003256031 0.001558661 -0.009910690 0.011066669 -0.006694887 0.013416429 -0.012349855 -0.012587795 -0.003055321 0.009647932 -0.007132166 -0.008743309 -0.000050941 0.009737006 0.008737598 -0.011533740 0.005876319 0.010446626 0.010339242 -0.000334249 0.005631326 0.000792241 -0.007355409 0.007519240 -0.002292934 0.000725297 -0.002101222 0.002426771 -0.001135441 -0.002580581 -0.002460165 -0.001017141 -0.000869608 0.001471219 0.003451097 0.001287609 -0.003515865 -0.001055632 0.004260164 -0.004147270 -0.000205247 -0.001053945 0.001594010 0.000720756 0.001139373 -0.001478803 -0.000070833 0.000575582 0.002461932 0.000359209 -0.000465330 -0.002592188 0.185275975 0.038228922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1521.97164331425 -1521.97167193236 -0.000028618117 -1521.97166526592 0.000006666446 -1521.97167215672 -0.000006890806 -1521.97167233035 -0.000000173625 -1521.97167239784 -0.000000067489 -1521.97167241396 -0.000000016127 -1521.97167241495 -0.000000000982 -1521.97167241507 -0.000000000127 -1521.97167241510 -0.000000000031 -1521.97167242 10 1.515852223113e+03 -7.344513984099e+03 2.421207297422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.342367 -24.257769 -18.822556 -18.822501 -18.812137 -18.811972 -18.784150 -14.233289 -14.090675 -10.054780 -10.010262 -10.004812 -9.992985 -9.980815 -9.969215 -9.969058 -9.968585 -9.966179 -9.965872 -9.965402 -9.963632 -9.959468 -9.951896 -7.933037 -5.952917 -5.951381 -5.950195 -1.132064 -1.060371 -1.000184 -0.997666 -0.977151 -0.930674 -0.913574 -0.850309 -0.835873 -0.788253 -0.754195 -0.738073 -0.736027 -0.721970 -0.674952 -0.649032 -0.623178 -0.611267 -0.600225 -0.570688 -0.562447 -0.541187 -0.524100 -0.507958 -0.491121 -0.488722 -0.487167 -0.470680 -0.464319 -0.457777 -0.453985 -0.447075 -0.438822 -0.436503 -0.433322 -0.432139 -0.427449 -0.412191 -0.399797 -0.394265 -0.381102 -0.373963 -0.369259 -0.361890 -0.355918 -0.328071 -0.327416 -0.317744 -0.307604 -0.293443 -0.292143 -0.288944 -0.285273 -0.284887 -0.279607 -0.278143 -0.276664 -0.260300 -0.250348 -0.247309 -0.161905 -0.154962 -0.113765 -0.097790 -0.089985 -0.081728 -0.078180 -0.043363 -0.015421 -0.002192 0.021698 0.028256 0.039465 0.053602 0.055829 0.068637 0.073988 0.097809 0.101656 0.106437 0.114945 0.118008 0.122448 0.123790 0.130014 0.132997 0.134971 0.145294 0.162210 0.166007 0.182005 0.183403 0.195261 0.204964 0.213501 0.227305 0.236132 0.240966 0.247603 0.259418 0.268371 0.269517 0.274462 0.277931 0.285457 0.288850 0.289902 0.299635 0.304667 0.306571 0.311648 0.315690 0.316674 0.326824 0.333360 0.337137 0.346070 0.351965 0.359361 0.361081 0.368772 0.374953 0.375511 0.379258 0.381570 0.393313 0.408221 0.412305 0.420082 0.429854 0.443394 0.450218 0.461096 0.474562 0.478721 0.486162 0.504182 0.511807 0.516546 0.529273 0.541126 0.558342 0.567122 0.570517 0.576228 0.582704 0.596251 0.601908 0.603305 0.615444 0.630321 0.653368 0.654547 0.661625 0.666998 0.673341 0.684915 0.689196 0.702642 0.719693 0.737874 0.757910 0.766942 0.778524 0.788594 0.805036 0.810494 0.825131 0.829781 0.840467 0.858882 0.870453 0.888913 0.897981 0.904756 0.905125 0.907991 0.920319 0.938138 0.958958 0.965124 0.968688 0.978607 1.000177 1.001914 1.047649 1.060527 1.071436 1.144335 1.150431 1.187133 1.207265 1.254844 1.289938 1.320493 1.328507 1.342822 1.359856 1.390523 1.407583 1.423236 1.435292 1.522306 1.656956 1.717664 1.730184 4.972979 5.024080 5.061596 7.257470 22.227908 22.260908 22.398929 22.485487 22.496801 22.517718 22.521394 22.570626 22.574336 22.623582 22.649691 22.663650 22.720989 22.724295 31.320854 31.464131 41.393899 41.399229 41.426418 41.508972 41.530402 52.850656 191.485661 121.098331 37.171966 29.116620 29.116919 29.117823 29.117840 29.117031 22.046770 22.044066 15.958118 15.957071 15.954701 15.952808 15.955175 15.954578 15.954168 15.954281 15.954632 15.954344 15.954606 15.954477 15.954623 15.954185 18.407649 17.469337 17.476948 17.477238 2.498860 3.330660 2.456507 3.195161 2.818638 2.880946 2.103844 1.547699 1.612344 1.694586 1.899100 1.631999 1.629036 1.801740 2.328719 2.084713 1.544604 1.477316 2.068426 1.697494 1.575100 1.295836 1.974143 2.053050 1.704593 1.609285 1.752280 2.474155 1.655613 2.050446 1.443382 1.332958 1.457283 1.473495 2.206489 1.232173 1.510217 1.903145 1.163140 1.784143 1.496662 1.488179 1.362810 1.392653 1.376501 2.961493 2.269382 2.599018 2.507351 1.835349 1.569749 2.124483 1.765688 2.014862 1.527289 2.389449 2.513998 2.589158 1.729681 2.312734 2.421860 3.485580 2.271825 1.511408 1.414297 1.880755 2.605768 2.218936 2.878178 3.019748 1.529656 2.194817 1.825364 1.601123 1.816717 1.671598 1.671197 1.637780 1.356998 1.553400 1.627316 1.390603 1.525455 1.339968 1.662968 2.167589 1.477726 1.537068 2.002766 1.537498 2.253585 1.047469 1.619757 1.758218 1.357208 1.515354 1.448484 1.384256 1.798895 1.431047 1.593550 1.520702 1.857086 1.453054 1.701819 1.948084 1.369388 1.218426 1.993721 1.657304 1.880481 1.835906 1.672740 1.969129 1.550824 1.983666 2.377333 1.743240 1.924476 1.902436 1.878211 2.299208 2.151462 1.880233 1.981294 2.333169 2.140942 2.269790 1.799679 2.016489 2.369444 1.616260 2.283589 2.481087 2.414887 2.500382 2.608371 2.362170 2.490970 2.227204 2.320416 2.420369 3.120123 3.281518 2.746499 2.403966 2.359172 2.224231 2.376986 2.159240 2.174190 2.580559 2.512996 2.465627 2.488838 2.344324 2.434319 2.397067 2.568319 2.293014 2.693791 2.632545 2.577372 2.661640 2.723305 2.286147 2.542872 2.475990 2.586938 2.690122 2.838166 2.866218 2.859069 2.887028 3.141087 2.938155 3.229962 2.945520 3.138646 3.018820 3.088812 3.110877 3.016819 3.051334 3.056776 2.933092 2.945514 2.685755 2.645057 2.575872 2.775762 2.771486 2.748405 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0.81399 0.76844 0.37890 0.81692 0.80309 0.94902 0.12964 0.01137 -0.20994 1.17439 0.81403 0.75616 0.56503 0.79556 0.85857 0.95741 0.17548 0.11449 0.13821 1.17439 0.81404 0.75642 0.56519 0.80093 0.88283 0.92801 0.18285 0.15241 0.09113 0.50508 0.22916 0.50427 0.22817 0.49021 0.16812 0.51303 0.22840 0.51267 0.22946 0.51252 0.24220 0.50175 0.17321 0.50569 0.20498 0.50558 0.20723 0.50523 0.20051 0.50521 0.20098 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 S F O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H 1.091947 -0.345749 -0.235150 -0.476497 -0.480159 -0.198609 -0.198136 -0.457458 0.029141 -0.652497 0.399919 0.502710 0.197915 -0.136407 -0.363562 -0.339996 -0.425073 -0.312582 -0.187013 -0.205710 0.364160 -0.349331 -0.348202 0.265763 0.267557 0.341670 0.258574 0.257871 0.245282 0.325039 0.289330 0.287188 0.294251 0.293811 0.00000 2.53374599e+00 -1.63418639e+00 1.73631737e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4401 -4.1537 0.4413 7.6762 -213.2679 -156.8806 -140.9118 -9.3293 3.1320 6.3408 -42.9145 13.4729 29.4416 -9.3293 3.1320 6.3408 405.5759 -44.0323 66.5709 46.6072 -212.7635 80.8309 85.7355 -22.4180 11.6165 26.2170 -17718.0153 -2661.5448 -807.5708 152.3348 638.0810 121.8279 290.3267 475.1331 262.0204 -3223.7798 -2677.8585 -554.5350 192.6920 208.3176 4.4348 0 -1521.9716724 7.802E-9 9.271E-6 -31.9058632,10.0167391,21.8891241,-6.9360903,2.3285995,4.7142263 C01 [X(C14H11F1N2O5S1)] 2.533746 -1.6341864 0.1736317 @ -0.000037636 0.000023374 0.000030109 -0.000005435 -0.000007378 -0.000021126 0.000013963 0.000012619 -0.000011511 0.000011579 0.000008652 -0.000010763 -0.000002156 -0.000013783 0.000005355 -0.000004173 -0.000001192 0.000011276 -0.000006734 -0.000009386 -0.000004130 -0.000003151 0.000009635 -0.000007729 0.000011861 0.000017368 0.000004122 -0.000007373 0.000012764 0.000002331 -0.000002554 -0.000006481 -0.000000072 0.000007722 -0.000003143 0.000000720 -0.000004278 -0.000029207 0.000011856 0.000037939 -0.000015911 -0.000001097 0.000002775 0.000006052 -0.000002259 -0.000000872 -0.000004767 -0.000000267 -0.000000798 -0.000001259 0.000002313 -0.000001161 -0.000002160 -0.000002694 -0.000005488 0.000003773 0.000001608 -0.000005877 -0.000002380 -0.000001006 -0.000000744 0.000001216 0.000004973 -0.000000930 0.000001326 -0.000000195 0.000001370 0.000001718 -0.000001840 0.000002766 -0.000000918 -0.000005277 -0.000000462 -0.000002481 -0.000004785 -0.000000065 -0.000002058 -0.000000747 0.000000562 0.000002161 -0.000002468 0.000000639 0.000000048 0.000000804 0.000000443 0.000001327 0.000001502 -0.000001724 0.000000460 -0.000003393 0.000000323 0.000000386 0.000002368 0.000000351 -0.000001638 -0.000002486 0.000000250 0.000003211 0.000000590 -0.000000933 -0.000001949 0.000003919 327.2236031999998 AuxInfo=1/0/N:15,16,17,18,22,23,19,20,10,11,12,21,14,13,2,8,9,3,6,7,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34SFO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s8;s3s8s10;s1;s11;s11;s12;s12;s14s17;s14s18;s9;s15s21;s16s21;s10;s10;s8;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000270639 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H11FN2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.2236031999998 0 1 AuxInfo=1/0/N:15,16,17,18,22,23,19,20,10,11,12,21,14,13,2,8,9,3,6,7,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34SFO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s8;s3s8s10;s1;s11;s11;s12;s12;s14s17;s14s18;s9;s15s21;s16s21;s10;s10;s8;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11145.inp" -scrdir="/scratch/" chk=000270639-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 000270639 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 32 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 2 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 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| 0.000139 0.000040 0.099454 0.029574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.642670e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1885.4827886634 260 608 260 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.2236031999998 AuxInfo=1/0/N:15,16,17,18,22,23,19,20,10,11,12,21,14,13,2,8,9,3,6,7,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34SFO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s8;s3s8s10;s1;s11;s11;s12;s12;s14s17;s14s18;s9;s15s21;s16s21;s10;s10;s8;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.860370 0.000000 7.016614 7.498140 0.000000 1.606724 2.768078 7.300246 0.000000 1.607581 2.768185 8.094268 2.820144 0.000000 11.370697 11.732074 8.618258 12.633840 11.241710 0.000000 11.322283 12.032736 8.521909 12.450608 11.131166 2.282555 0.000000 6.055377 6.585406 2.348376 6.811706 6.770981 6.859380 6.852483 0.000000 10.897853 11.436835 7.901988 12.069402 10.806557 1.290451 1.290373 6.204870 0.000000 8.487306 8.938810 2.444954 9.101054 9.257968 6.525115 6.522968 2.493034 5.821241 0.000000 8.822891 9.315998 3.767110 9.635771 9.351896 5.037826 5.037657 2.854131 4.304560 1.516729 0.000000 4.640151 5.240332 2.983509 5.424882 5.416614 7.771127 7.748093 1.416843 7.161954 3.867906 4.239439 0.000000 7.046990 7.538950 1.261736 7.583827 7.927134 7.366180 7.317861 1.396108 6.662980 1.550420 2.615999 2.532418 0.000000 1.859744 2.808028 5.281394 2.859232 2.854208 9.824310 9.784901 4.195894 9.304497 6.632308 6.977231 2.780427 5.210985 0.000000 9.176955 9.447917 4.700986 10.153777 9.623675 4.182945 4.804200 3.493784 3.783110 2.556241 1.421903 4.761577 3.527870 7.373720 0.000000 9.113325 9.845771 4.509631 9.908915 9.485630 4.804498 4.182551 3.480317 3.783120 2.551378 1.422636 4.722121 3.419389 7.318149 2.447428 0.000000 4.112169 4.744845 4.385016 5.238006 4.518510 7.437162 7.462880 2.423789 6.917972 4.879646 4.861980 1.424697 3.765792 2.403735 5.138961 5.179664 0.000000 4.126115 4.746457 2.891346 4.543878 5.249145 9.171245 9.098202 2.493914 8.539327 4.587450 5.302519 1.424272 3.056108 2.416819 5.939087 5.818295 2.469387 0.000000 2.808048 3.565403 5.382404 4.103413 3.129202 8.575843 8.587606 3.722442 8.104906 6.211948 6.264067 2.457446 4.978163 1.406057 6.517706 6.535106 1.404545 2.855311 0.000000 2.814208 3.555980 4.246545 3.153059 4.106913 10.120532 10.045063 3.763553 9.529844 5.982636 6.611470 2.447390 4.460216 1.404523 7.166224 7.052316 2.834957 1.407976 2.477264 0.000000 10.019551 10.552667 6.448027 11.098912 10.119822 2.380510 2.380497 4.879722 1.486884 4.334358 2.817680 5.964263 5.217925 8.322145 2.424205 2.424510 5.939322 7.295897 7.233816 8.385977 0.000000 9.777861 10.080922 5.991322 10.881354 10.010726 2.774243 3.651312 4.487219 2.497012 3.855817 2.465615 5.618997 4.768105 8.047962 1.409517 2.834005 5.685524 6.923708 7.009109 8.048233 1.411149 0.000000 9.717366 10.457782 5.839803 10.650735 9.876850 3.652456 2.775190 4.475810 2.498108 3.851228 2.464779 5.584664 4.686523 7.996250 2.833171 1.408165 5.722388 6.818680 7.025252 7.945448 1.412169 2.469691 0.000000 8.954568 9.199237 2.753127 9.568260 9.809381 6.841344 7.143945 3.123654 6.305574 1.105948 2.172333 4.419784 2.134313 7.119730 2.692887 3.434298 5.454698 5.034094 6.753071 6.415581 4.844472 4.085935 4.611630 0.000000 9.076188 9.657292 2.617798 9.547744 9.881776 7.127958 6.856830 3.254909 6.305083 1.104370 2.173957 4.545634 2.126923 7.244234 3.399548 2.737943 5.637935 5.087676 6.927666 6.484910 4.844463 4.586484 4.114160 1.766717 0.000000 6.533850 7.046883 3.218891 7.451288 7.045169 5.851773 5.903569 1.025112 5.219079 2.551022 2.328728 2.081351 2.058398 4.706237 2.769332 2.885917 2.538664 3.382899 3.940601 4.528587 3.937076 3.577510 3.668635 3.221171 3.417128 0.000000 9.209603 9.276077 4.669228 10.181217 9.761151 4.838728 5.773777 3.681935 4.662795 2.762128 2.181521 4.878109 3.620604 7.427475 1.095968 3.441639 5.329478 5.946578 6.656381 7.160296 3.418394 2.168592 3.929069 2.474313 3.710252 3.130762 0.000000 9.091909 9.979669 4.318043 9.738436 9.513290 5.774563 4.839280 3.655165 4.663475 2.752817 2.181537 4.805030 3.427601 7.324481 3.441096 1.095866 5.394494 5.726133 6.681976 6.951921 3.419187 3.929838 2.168149 3.766825 2.559137 3.308726 4.348231 0.000000 4.971336 5.537323 4.896270 6.207051 5.111217 6.433096 6.519219 2.638750 5.961107 4.843150 4.489732 2.190891 4.032045 3.400983 4.587704 4.717098 1.096244 3.462772 2.163356 3.931196 5.099831 4.905558 5.027781 5.442392 5.664613 2.302437 4.883264 5.093317 0.000000 4.993306 5.541386 2.171386 5.154252 6.224647 9.597297 9.497090 2.739791 8.925348 4.298295 5.287758 2.179818 2.762903 3.416014 6.048836 5.877707 3.453852 1.090885 3.946061 2.179194 7.589024 7.177418 7.031550 4.661365 4.643927 3.749020 6.002006 5.687952 4.359003 0.000000 2.927724 3.627666 6.424509 4.415968 2.678986 8.615336 8.658150 4.606446 8.222178 7.059097 6.932810 3.457302 5.928584 2.181888 7.060723 7.117406 2.183957 3.949126 1.094025 3.462731 7.525003 7.364448 7.419321 7.610059 7.808719 4.644203 7.235538 7.328975 2.510227 5.039942 0.000000 2.934898 3.608097 4.697643 2.711820 4.426583 11.182357 11.079582 4.666926 10.574958 6.704420 7.481032 3.446293 5.155428 2.178543 8.092813 7.940642 3.929147 2.180087 3.461808 1.094404 9.397306 9.043454 8.905620 7.080589 7.111559 5.508767 8.039232 7.760521 5.025383 2.526307 4.355616 0.000000 10.251813 10.400317 6.817023 11.441553 10.428047 2.428643 3.973557 5.264803 2.693040 4.748193 3.466117 6.299193 5.612972 8.584737 2.193873 3.926829 6.239996 7.614088 7.492194 8.672696 2.169574 1.093188 3.449569 4.804629 5.540495 4.354083 2.525726 5.022620 5.403603 7.917791 7.753465 9.680210 0.000000 10.150113 11.033729 6.583056 11.054124 10.201063 3.973933 2.429000 5.247990 2.693349 4.742483 3.465618 6.245466 5.491732 8.499354 3.925983 2.192793 6.298549 7.446170 7.518298 8.504873 2.169840 3.448979 1.093188 5.578272 4.847304 4.485202 5.021823 2.525854 5.596729 7.685175 7.844129 9.453531 4.333510 0.000000 C14H11FN2O5S 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 0 327.2236031999998 AuxInfo=1/0/N:15,16,17,18,22,23,19,20,10,11,12,21,14,13,2,8,9,3,6,7,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34SFO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s8;s3s8s10;s1;s11;s11;s12;s12;s14s17;s14s18;s9;s15s21;s16s21;s10;s10;s8;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4181471 0.0826486 0.0731384 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= 13530 NPrTT= 69893 LenC2= 10566 LenP2D= 33189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.08D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 248 248 248 248 248 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1521.09576958990 -1521.22255667506 -0.126787085163 -1508.85236396900 12.370192706061 -1521.15704628322 -12.304682314220 -1519.07175333970 2.085292943524 -1521.81488043436 -2.743127094660 -1519.28808077757 2.526799656792 -1521.63907235116 -2.350991573596 -1521.89626000569 -0.257187654530 -1521.95574257185 -0.059482566160 -1521.96473600796 -0.008993436108 -1521.97113595962 -0.006399951659 -1521.97146928751 -0.000333327891 -1521.97152859052 -0.000059303008 -1521.97156171207 -0.000033121555 -1521.97157236451 -0.000010652436 -1521.97157574551 -0.000003381000 -1521.97159781093 -0.000022065416 -1521.97159013522 0.000007675707 -1521.97159853172 -0.000008396503 -1521.97159857322 -0.000000041501 -1521.97159869633 -0.000000123111 -1521.97159878965 -0.000000093318 -1521.97159879730 -0.000000007647 -1521.97159879747 -0.000000000176 -1521.97159879765 -0.000000000175 -1521.97159879770 -0.000000000048 -1521.97159879774 -0.000000000040 -1521.97159880 28 1.515852802845e+03 -7.344515251319e+03 2.421208061013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539456. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 7.22D+02 1.23D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 7.12D+02 6.05D+00. 102 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 2.69D+00 3.21D-01. 102 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 3.41D-03 1.31D-02. 95 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.83D-06 1.12D-04. 22 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.58D-10 9.70D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.63D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 528 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.938 -17.898 231.608 6.304 -2.840 150.839 492.430 -87.119 566.453 21.994 -16.921 401.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3026.300S 2018-03-16T19:30:32.000+01:00 -88.34236 -24.25777 -18.82255 -18.82249 -18.81214 -18.81197 -18.78415 -14.23328 -14.09066 -10.05478 -10.01025 -10.00479 -9.99297 -9.98080 -9.96921 -9.96905 -9.96857 -9.96616 -9.96586 -9.96539 -9.96363 -9.95947 -9.95189 -7.93304 -5.95292 -5.95138 -5.95020 -1.13206 -1.06037 -1.00018 -0.99767 -0.97714 -0.93067 -0.91357 -0.85030 -0.83586 -0.78825 -0.75419 -0.73807 -0.73602 -0.72197 -0.67495 -0.64903 -0.62317 -0.61126 -0.60022 -0.57068 -0.56244 -0.54118 -0.52409 -0.50795 -0.49111 -0.48872 -0.48716 -0.47068 -0.46431 -0.45777 -0.45398 -0.44707 -0.43882 -0.43650 -0.43332 -0.43214 -0.42745 -0.41219 -0.39979 -0.39426 -0.38109 -0.37396 -0.36925 -0.36189 -0.35591 -0.32807 -0.32741 -0.31774 -0.30760 -0.29343 -0.29214 -0.28894 -0.28527 -0.28488 -0.27960 -0.27814 -0.27666 -0.26029 -0.25035 -0.24731 -0.16190 -0.15496 -0.11376 -0.09778 -0.08998 -0.08172 -0.07818 -0.04336 -0.01541 -0.00218 0.02170 0.02827 0.03946 0.05362 0.05584 0.06865 0.07400 0.09781 0.10166 0.10646 0.11498 0.11802 0.12246 0.12382 0.13002 0.13303 0.13498 0.14531 0.16217 0.16603 0.18202 0.18342 0.19530 0.20497 0.21352 0.22733 0.23622 0.24104 0.24768 0.25944 0.26832 0.26955 0.27450 0.27794 0.28543 0.28883 0.28993 0.29975 0.30469 0.30660 0.31169 0.31572 0.31670 0.32687 0.33337 0.33717 0.34608 0.35201 0.35944 0.36113 0.36882 0.37497 0.37553 0.37928 0.38159 0.39330 0.40822 0.41230 0.42011 0.42985 0.44338 0.45026 0.46112 0.47458 0.47874 0.48616 0.50418 0.51180 0.51654 0.52930 0.54113 0.55835 0.56713 0.57052 0.57624 0.58272 0.59625 0.60189 0.60328 0.61543 0.63031 0.65336 0.65454 0.66163 0.66699 0.67335 0.68493 0.68921 0.70265 0.71970 0.73791 0.75792 0.76695 0.77854 0.78860 0.80507 0.81050 0.82513 0.82978 0.84046 0.85889 0.87047 0.88892 0.89799 0.90476 0.90512 0.90799 0.92031 0.93813 0.95894 0.96513 0.96869 0.97865 1.00019 1.00190 1.04768 1.06052 1.07144 1.14434 1.15047 1.18718 1.20730 1.25488 1.29001 1.32051 1.32851 1.34282 1.35985 1.39053 1.40757 1.42324 1.43530 1.52232 1.65695 1.71768 1.73019 4.97305 5.02418 5.06162 7.25749 22.22792 22.26092 22.39893 22.48550 22.49681 22.51773 22.52140 22.57064 22.57435 22.62359 22.64971 22.66366 22.72100 22.72430 31.32086 31.46414 41.39390 41.39923 41.42643 41.50897 41.53041 52.85066 191.48567 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 S F O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H 1.091920 -0.345767 -0.235046 -0.476484 -0.480183 -0.198655 -0.198175 -0.457282 0.029102 -0.652510 0.400025 0.502676 0.197605 -0.136229 -0.363452 -0.340131 -0.425066 -0.312599 -0.187147 -0.205645 0.364492 -0.349523 -0.348209 0.265782 0.267578 0.341599 0.258539 0.257874 0.245275 0.325095 0.289323 0.287158 0.294273 0.293787 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S F O O O O O N N C C C C C C C C C C C C C C 1.091920 -0.345767 -0.235046 -0.476484 -0.480183 -0.198655 -0.198175 -0.115683 0.029102 -0.119150 0.400025 0.502676 0.197605 -0.136229 -0.104913 -0.082257 -0.179791 0.012496 0.102175 0.081514 0.364492 -0.055250 -0.054422 0.00000 2.55473982e+00 1.60892244e+00 7.58197903e-02 3.04937847e+02 -1.78983233e+01 2.31608213e+02 6.30410388e+00 -2.84042467e+00 1.50839280e+02 -11.0422 -6.5629 -5.4328 -0.0006 0.0008 0.0015 2.9229 6.4797 21.4682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.0287 -5.1649 21.4315 27.4692 42.7768 63.8864 69.8461 81.6907 102.2299 112.6585 162.9127 179.9717 204.3503 210.1740 232.2575 279.7648 292.6779 304.5483 325.2326 331.4039 363.2921 382.8906 406.4497 407.6798 411.7582 440.2902 482.6008 503.4029 509.0315 539.2102 564.1223 576.9315 614.6896 627.3603 643.6596 667.0767 680.9967 689.6622 719.4093 737.4165 773.7126 823.1996 831.6302 835.0287 853.1474 857.1931 861.5858 878.2772 922.3423 924.3365 962.2227 983.6828 988.9963 993.8012 997.5354 1000.6187 1005.1851 1050.2178 1091.7240 1107.8666 1123.8605 1169.2133 1182.1788 1186.4122 1187.2497 1215.4738 1219.0329 1267.2493 1290.6683 1301.9688 1302.8823 1369.7004 1375.4228 1397.2517 1411.1802 1417.6095 1449.8713 1473.2438 1481.1111 1506.3137 1590.7168 1594.2306 1598.0053 1605.5970 1628.1372 3012.0189 3069.9686 3134.7251 3139.9189 3143.2039 3163.2122 3170.5093 3182.6535 3184.7978 3198.0153 3489.2778 5.6009 6.3430 11.9794 8.1493 7.1331 7.6126 5.6530 9.3951 9.0539 8.8059 9.3355 7.8050 5.4202 7.3348 12.5292 7.4520 9.4799 10.4901 9.0543 2.6846 7.1082 6.1872 5.2948 3.3266 2.9919 9.7511 5.3247 5.6489 3.8357 5.6288 7.8419 3.7441 7.1070 6.9225 6.4185 5.8079 4.5372 1.2177 3.0781 4.8595 7.4859 5.2284 1.3758 3.0930 14.5963 1.2481 1.4497 2.2272 2.0528 5.4446 1.3557 5.3593 1.3421 12.9799 1.3705 1.3614 3.0531 2.4396 3.3104 1.3295 1.3111 2.3200 1.3401 1.1494 1.4166 2.8900 4.2219 2.0596 1.4771 1.3401 1.3566 7.1470 4.2649 8.0171 4.8248 3.4634 1.1169 2.3429 2.4535 2.1836 6.8059 7.6206 5.3914 5.9677 5.8936 1.0616 1.0995 1.0905 1.0908 1.0911 1.0917 1.0959 1.0943 1.0955 1.0955 1.0763 0.0002 0.0001 0.0032 0.0036 0.0077 0.0183 0.0162 0.0369 0.0557 0.0658 0.1460 0.1489 0.1334 0.1909 0.3982 0.3436 0.4784 0.5732 0.5643 0.1737 0.5527 0.5344 0.5154 0.3258 0.2989 1.1137 0.7307 0.8434 0.5856 0.9642 1.4703 0.7343 1.5821 1.6053 1.5667 1.5227 1.2397 0.3412 0.9386 1.5569 2.6403 2.0875 0.5606 1.2707 6.2595 0.5403 0.6341 1.0122 1.0289 2.7408 0.7395 3.0554 0.7734 7.5530 0.8035 0.8031 1.8176 1.5854 2.3246 0.9615 0.9757 1.8687 1.1035 0.9532 1.1765 2.5156 3.6965 1.9488 1.4497 1.3384 1.3568 7.8999 4.7537 9.2219 5.6610 4.1008 1.3833 2.9961 3.1711 2.9191 10.1466 11.4114 8.1116 9.0642 9.2048 5.6744 6.1055 6.3134 6.3364 6.3514 6.4361 6.4906 6.5310 6.5470 6.6012 7.7208 0.7467 3.4113 1.2504 3.2666 0.0363 0.0124 5.9249 2.6915 1.6170 1.8367 1.3496 3.3399 0.3750 0.3982 4.3794 18.3767 2.8610 9.6983 16.1430 2.8105 2.3964 5.1928 26.3069 7.1991 0.2988 15.4743 3.1840 4.7448 20.2835 49.3203 219.5694 11.2491 1.3834 0.2307 5.5097 32.7903 13.7017 27.8340 1.4179 4.3406 25.6155 7.3761 24.9202 10.4091 133.4337 0.2629 61.1571 14.3232 1.8011 16.2988 0.9175 6.1440 1.9456 77.2374 0.0847 4.2956 4.6186 56.7665 18.8371 20.3206 15.7877 126.5562 73.4670 34.4998 12.8214 59.8290 227.9322 59.6569 37.1248 8.0836 4.9365 86.3279 206.5923 0.7219 20.2790 55.9457 27.9822 27.9658 7.5135 563.6625 133.2528 7.0854 50.7886 102.3546 182.9904 5.8628 1.1495 7.9660 6.7124 3.9765 3.9396 6.5197 0.5026 4.8654 10.3630 80.9055 16 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.02 -0.05 0.13 0.00 0.01 -0.02 -0.12 0.03 -0.06 -0.09 0.01 -0.04 0.14 -0.15 -0.12 -0.06 0.15 0.13 -0.05 0.00 0.00 0.04 0.00 0.01 -0.05 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 -0.01 0.02 -0.15 -0.13 0.01 0.15 0.13 0.02 0.00 0.00 0.11 0.01 -0.01 -0.07 0.00 0.00 0.11 0.01 -0.02 -0.07 0.00 0.00 -0.02 -0.15 -0.13 -0.01 0.15 0.14 0.00 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