Gaussian 09 GINC-KIMIK2021 CBGUSER 000005560 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 372.59229999999997 0 1 AuxInfo=1/0/N:19,16,20,15,17,14,18,13,3,1,2,12,11,10,8,9,6,7,5,4/E:(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,15.1,16.1,17.1,18.1/rA:28ClClClSSO1O1O1O1NNNCC3C3C3C3CC3C3HHHHHHHH/rB:;;;;s4;s4;s5;s5;s4;;s5;s10s11;s4;s11s14;s14;s5s16;s1s2s13;s15;s3s17s19;s13;s10;s11;s16;s18;s19;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30881.inp" -scrdir="/scratch/" chk=000005560.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005560 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 35 35 35 32 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 3 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 4 5 5 5 5 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 18 18 20 6 7 10 14 8 9 12 17 13 22 13 15 23 27 28 18 21 15 16 19 17 24 20 25 20 26 1.7768 1.7769 1.7276 1.4494 1.4493 1.7089 1.7652 1.4599 1.4589 1.7196 1.752 1.4804 1.0282 1.4512 1.3875 1.0142 1.029 1.0292 1.5235 1.0976 1.4034 1.3981 1.4046 1.391 1.0863 1.3919 1.0945 1.3983 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 10 8 8 8 9 9 12 4 4 13 13 13 15 5 5 27 10 10 10 11 11 18 4 4 15 11 11 14 14 14 17 5 5 16 1 1 1 2 2 13 15 15 20 3 3 17 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 7 10 14 10 14 14 9 12 17 12 17 17 13 22 22 15 23 23 27 28 28 11 18 21 18 21 21 15 16 16 14 19 19 17 24 24 16 20 20 2 13 25 13 25 25 20 26 26 17 19 19 121.7482 108.3841 107.9244 109.6756 106.3294 100.7166 120.3762 107.5781 106.1428 108.2087 105.2712 108.8378 114.8503 116.7363 115.0807 122.4345 118.2859 117.9286 115.4769 115.8376 110.5514 112.0259 108.5982 108.1197 109.5417 109.2443 109.2646 120.4336 117.3214 122.2365 124.2457 118.8204 116.8902 119.4482 119.475 121.0698 118.0774 122.119 119.8033 110.0869 110.1558 107.7545 110.1598 107.4633 111.1555 121.4771 119.0718 119.4511 121.7573 118.1032 120.1395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 14 14 6 6 7 7 10 10 8 8 9 9 17 17 8 8 9 9 12 12 4 4 4 22 22 22 15 15 15 23 23 23 13 13 23 23 10 10 10 11 11 11 21 21 21 4 4 16 16 4 4 15 15 11 11 14 14 14 14 24 24 5 5 16 16 15 15 26 26 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 13 22 13 22 13 22 15 16 15 16 15 16 27 28 27 28 27 28 16 20 16 20 16 20 11 18 21 11 18 21 10 18 21 10 18 21 14 19 14 19 1 2 25 1 2 25 1 2 25 11 19 11 19 17 24 17 24 20 26 20 26 5 20 5 20 3 19 3 19 3 17 3 17 161.0947 21.9496 -63.8567 156.9981 47.9554 -91.1897 -132.8122 46.1518 95.0402 -85.9958 -19.3231 159.6408 132.2673 -96.2205 0.7676 132.2798 -113.1354 18.3767 -154.4741 25.3225 -25.8121 153.9846 89.9984 -90.205 -59.4579 179.4215 60.9717 80.3745 -40.7462 -159.1959 37.0367 157.6112 -82.737 -156.5178 -35.9433 83.7085 -7.4763 175.0062 -173.9678 8.5147 -176.5443 61.8222 -57.1808 60.8189 -60.8146 -179.8176 -58.8204 179.5461 60.5431 0.7226 178.2839 -178.1892 -0.6279 -178.905 2.0485 0.0389 -179.0076 178.5471 -1.5138 0.8478 -179.213 -179.843 0.3555 -0.8122 179.3864 -0.0375 -179.9306 179.7557 -0.1374 179.617 -0.4861 -0.322 179.575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 168 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 28 28 28 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= 12246 NPrTT= 59092 LenC2= 9885 LenP2D= 29772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.02D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00497 0.00761 0.00885 0.00982 0.01175 0.01366 0.01600 0.01709 0.01739 0.02001 0.02062 0.02116 0.02171 0.02195 0.02632 0.03266 0.04015 0.05404 0.06034 0.06896 0.07326 0.07568 0.08891 0.09886 0.10890 0.11145 0.11721 0.12669 0.12844 0.13111 0.14417 0.15710 0.15907 0.16015 0.16052 0.16264 0.17257 0.18125 0.18711 0.20809 0.22776 0.23224 0.23534 0.23638 0.24402 0.24480 0.24814 0.25101 0.25850 0.27566 0.28085 0.28399 0.30176 0.30525 0.31364 0.32424 0.32679 0.34068 0.34298 0.34860 0.35255 0.37468 0.41268 0.41845 0.42941 0.42982 0.44740 0.45274 0.46074 0.46603 0.46821 0.47968 0.53587 0.58045 0.91396 0.93738 0.95854 RFO step: Lambda=-9.46980793D-07. 1 2 3 0.00168635 0.00000218 0.00000000 0.00000226 0.00000117 0.00000117 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.54291 3.52471 3.41615 3.04938 3.06146 3.56923 3.54484 3.06363 3.07641 3.45533 3.56635 2.77582 1.96113 2.79837 2.61790 1.93321 1.95212 1.95022 2.90198 2.10117 2.70581 2.64599 2.70079 2.64783 2.07513 2.66440 2.07007 2.64422 2.06833 2.13766 1.90855 1.93155 1.81104 1.92748 1.68939 2.13358 1.90582 1.92334 1.85432 1.82762 1.78737 1.87322 1.89868 1.99813 2.16786 2.04019 2.06999 1.88721 1.90578 1.99510 1.98456 1.88173 1.84980 1.95217 1.92840 1.86017 2.07516 2.05932 2.14863 2.16562 2.08644 2.03079 2.07021 2.12972 2.08321 2.01712 2.16672 2.09931 1.91667 1.91798 1.87091 1.94653 1.87247 1.93729 2.10853 2.08843 2.08623 2.11999 2.05466 2.10851 3.00676 0.83588 -0.96871 -3.13958 1.00405 -1.16683 -2.49084 0.66353 1.36886 -1.75996 -0.50675 2.64762 2.09699 -0.08355 -0.23514 -2.41567 -2.14755 1.95509 -2.25425 0.87685 0.07034 -3.08175 2.00291 -1.14918 -1.14135 2.96686 0.98036 0.96785 -1.20712 3.08956 0.63735 2.77395 -1.44001 -2.61484 -0.47824 1.59098 -0.02600 -3.13888 -3.05524 0.11506 -3.07022 1.08321 -1.00374 1.01868 -1.11107 3.08517 -1.09064 3.06279 0.97584 0.06416 -3.10531 -3.09090 0.02282 3.11408 -0.03906 -0.01416 3.11588 3.10797 -0.03138 -0.00708 3.13675 3.12083 -0.01070 -0.00952 -3.14105 0.04255 -3.10456 -3.11001 0.02607 3.11960 -0.01668 -0.02424 3.12267 0.00004 0.00002 -0.00016 0.00010 0.00012 0.00031 -0.00002 -0.00002 0.00007 0.00014 0.00015 -0.00018 -0.00003 0.00011 0.00003 -0.00002 0.00010 0.00011 -0.00001 0.00006 -0.00007 0.00004 0.00002 -0.00004 -0.00001 0.00007 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00010 0.00002 0.00009 0.00010 0.00003 -0.00014 -0.00003 -0.00007 0.00007 -0.00002 0.00001 0.00001 0.00008 0.00005 -0.00005 0.00003 0.00002 -0.00001 -0.00005 0.00000 0.00001 0.00004 -0.00007 0.00004 0.00001 -0.00001 0.00000 -0.00006 0.00004 0.00002 0.00001 -0.00008 0.00006 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00009 -0.00006 -0.00002 -0.00004 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00005 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00004 0.00003 0.00002 0.00001 0.00004 0.00003 -0.00006 -0.00003 -0.00005 0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00006 0.00039 -0.00025 0.00016 0.00040 0.00235 -0.00039 0.00031 0.00012 0.00018 0.00020 -0.00008 0.00009 -0.00027 -0.00006 -0.00001 -0.00004 0.00009 -0.00010 0.00025 0.00010 -0.00008 -0.00006 0.00000 0.00001 -0.00010 -0.00002 0.00006 0.00000 0.00019 0.00028 -0.00009 -0.00016 -0.00005 -0.00027 0.00008 -0.00093 0.00041 0.00126 -0.00030 -0.00061 -0.00107 -0.00147 0.00006 0.00004 0.00000 0.00004 -0.00014 -0.00059 0.00053 0.00047 -0.00001 -0.00033 -0.00005 0.00013 -0.00026 0.00006 -0.00025 0.00020 -0.00010 0.00013 -0.00004 -0.00033 0.00028 0.00005 -0.00001 -0.00032 0.00033 -0.00014 0.00015 -0.00002 -0.00018 0.00005 0.00013 -0.00001 0.00006 -0.00005 -0.00007 0.00021 -0.00014 0.00056 0.00204 0.00086 0.00235 0.00069 0.00218 -0.00130 -0.00110 -0.00145 -0.00124 -0.00115 -0.00095 0.00281 0.00260 0.00243 0.00222 0.00257 0.00237 -0.00257 -0.00301 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0.00004 0.00007 -0.00008 0.00001 0.00002 0.00010 -0.00011 -0.00002 -0.00006 0.00005 0.00009 -0.00014 0.00005 0.00002 0.00010 -0.00012 0.00008 0.00126 0.00025 0.00143 0.00022 0.00140 -0.00045 -0.00041 -0.00061 -0.00058 -0.00043 -0.00039 -0.00019 0.00003 0.00045 0.00067 0.00021 0.00043 0.00054 0.00054 0.00029 0.00029 0.00022 0.00023 -0.00007 -0.00010 -0.00030 -0.00166 -0.00169 -0.00189 0.00014 0.00026 0.00029 0.00038 0.00050 0.00053 0.00011 -0.00018 -0.00014 -0.00042 -0.00019 -0.00028 -0.00023 -0.00037 -0.00045 -0.00041 -0.00017 -0.00026 -0.00021 0.00027 0.00055 0.00023 0.00051 -0.00058 -0.00034 -0.00055 -0.00031 0.00027 0.00003 0.00000 -0.00024 0.00006 0.00006 -0.00017 -0.00017 -0.00035 0.00043 -0.00034 0.00043 0.00029 -0.00046 0.00053 -0.00022 0.00012 0.00035 -0.00058 0.00018 0.00047 0.00366 -0.00044 0.00022 0.00013 0.00075 0.00049 -0.00021 0.00013 -0.00001 -0.00003 -0.00003 0.00009 0.00011 -0.00004 0.00024 -0.00012 0.00005 -0.00004 -0.00007 -0.00004 0.00006 -0.00002 0.00002 0.00002 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0.00094 0.00084 0.00048 -0.00106 -0.00072 -0.00101 -0.00067 3.54303 3.52506 3.41558 3.04957 3.06193 3.57289 3.54439 3.06385 3.07653 3.45608 3.56684 2.77561 1.96125 2.79837 2.61787 1.93318 1.95221 1.95033 2.90194 2.10142 2.70569 2.64605 2.70075 2.64776 2.07508 2.66446 2.07005 2.64424 2.06835 2.13803 1.90891 1.93133 1.81073 1.92745 1.68905 2.13315 1.90507 1.92404 1.85544 1.82759 1.78674 1.87163 1.89641 1.99789 2.16789 2.04023 2.07004 1.88795 1.90540 1.99489 1.98519 1.88178 1.84938 1.95202 1.92832 1.86009 2.07528 2.05900 2.14883 2.16555 2.08656 2.03074 2.06986 2.12996 2.08330 2.01717 2.16631 2.09965 1.91655 1.91823 1.87077 1.94634 1.87247 1.93748 2.10861 2.08835 2.08622 2.11994 2.05497 2.10826 3.00739 0.83918 -0.96759 -3.13581 1.00496 -1.16325 -2.49259 0.66201 1.36680 -1.76179 -0.50833 2.64628 2.09961 -0.08091 -0.23226 -2.41278 -2.14477 1.95789 -2.25628 0.87438 0.06823 -3.08430 2.00177 -1.15076 -1.14160 2.96634 0.98009 0.96344 -1.21181 3.08513 0.63721 2.77423 -1.43997 -2.61381 -0.47679 1.59219 -0.02511 -3.13799 -3.05554 0.11476 -3.07024 1.08329 -1.00365 1.01794 -1.11171 3.08453 -1.09115 3.06238 0.97544 0.06488 -3.10458 -3.09044 0.02329 3.11313 -0.04080 -0.01486 3.11440 3.10823 -0.03117 -0.00683 3.13696 3.12062 -0.01049 -0.00898 -3.14008 0.04384 -3.10362 -3.10918 0.02655 3.11854 -0.01740 -0.02525 3.12200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000053 0.009780 0.001687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.514346e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 4 5 5 5 5 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 18 18 20 6 7 10 14 8 9 12 17 13 22 13 15 23 27 28 18 21 15 16 19 17 24 20 25 20 26 1.8748 1.8652 1.8078 1.6137 1.6201 1.8888 1.8758 1.6212 1.628 1.8285 1.8872 1.4689 1.0378 1.4808 1.3853 1.023 1.033 1.032 1.5357 1.1119 1.4319 1.4002 1.4292 1.4012 1.0981 1.4099 1.0954 1.3993 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 6 7 7 10 8 8 8 9 9 12 4 4 13 13 13 15 5 5 27 10 10 10 11 11 18 4 4 15 11 11 14 14 14 17 5 5 16 1 1 1 2 2 13 15 15 20 3 3 17 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 7 10 14 10 14 14 9 12 17 12 17 17 13 22 22 15 23 23 27 28 28 11 18 21 18 21 21 15 16 16 14 19 19 17 24 24 16 20 20 2 13 25 13 25 25 20 26 26 17 19 19 122.479 109.3519 110.6697 103.765 110.4362 96.7946 122.245 109.1957 110.1993 106.2447 104.7152 102.4088 107.3275 108.7865 114.4844 124.2093 116.8945 118.6017 108.1289 109.1932 114.3106 113.707 107.8152 105.9857 111.851 110.4891 106.5798 118.8981 117.9902 123.1074 124.081 119.5441 116.3559 118.614 122.0238 119.3589 115.5722 124.1436 120.2814 109.8169 109.8922 107.1952 111.5281 107.2848 110.9985 120.8098 119.658 119.5321 121.4668 117.7235 120.809 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 6 6 7 7 14 14 6 6 7 7 10 10 8 8 9 9 17 17 8 8 9 9 12 12 4 4 4 22 22 22 15 15 15 23 23 23 13 13 23 23 10 10 10 11 11 11 21 21 21 4 4 16 16 4 4 15 15 11 11 14 14 14 14 24 24 5 5 16 16 15 15 26 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 13 22 13 22 13 22 15 16 15 16 15 16 27 28 27 28 27 28 16 20 16 20 16 20 11 18 21 11 18 21 10 18 21 10 18 21 14 19 14 19 1 2 25 1 2 25 1 2 25 11 19 11 19 17 24 17 24 20 26 20 26 5 20 5 20 3 19 3 19 3 17 3 172.2744 47.8924 -55.5028 -179.8849 57.5276 -66.8545 -142.7144 38.0176 78.4297 -100.8383 -29.0347 151.6972 120.1488 -4.7868 -13.4723 -138.4079 -123.0458 112.0186 -129.1588 50.2396 4.0303 -176.5713 114.7582 -65.8434 -65.3945 169.9888 56.1703 55.4539 -69.1628 177.0187 36.5175 158.9359 -82.5064 -149.8194 -27.401 91.1567 -1.4898 -179.8447 -175.0524 6.5927 -175.9109 62.0633 -57.5101 58.3662 -63.6596 176.767 -62.4892 175.485 55.9116 3.6762 -177.9211 -177.0954 1.3073 178.4238 -2.2382 -0.8112 178.5268 178.0735 -1.798 -0.4059 179.7226 178.8103 -0.6131 -0.5457 -179.9691 2.4379 -177.878 -178.1906 1.4935 178.7397 -0.9559 -1.3886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 372.59229999999997 AuxInfo=1/0/N:19,16,20,15,17,14,18,13,3,1,2,12,11,10,8,9,6,7,5,4/E:(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,15.1,16.1,17.1,18.1/rA:28ClClClSSO1O1O1O1NNNCC3C3C3C3CC3C3HHHHHHHH/rB:;;;;s4;s4;s5;s5;s4;;s5;s10s11;s4;s11s14;s14;s5s16;s1s2s13;s15;s3s17s19;s13;s10;s11;s16;s18;s19;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.912561 0.000000 7.662719 7.448356 0.000000 5.398476 4.625880 6.261565 0.000000 8.986322 8.320783 3.232726 5.390489 0.000000 6.540862 5.201175 6.818263 1.449352 5.450811 0.000000 5.670715 5.561932 6.828937 1.449301 5.862584 2.532125 0.000000 9.483601 8.761790 2.658013 6.486860 1.459945 6.556979 7.087708 0.000000 9.532315 8.551880 4.562260 5.239709 1.458921 4.933089 5.780705 2.532589 0.000000 4.027921 3.056579 6.809811 1.708923 6.624967 2.565805 2.586253 7.512304 6.620768 0.000000 3.049350 3.049462 5.081803 3.101183 5.968689 4.241120 3.727531 6.539395 6.489731 2.430846 0.000000 9.619832 9.399440 3.919804 6.097839 1.719551 6.356143 6.172845 2.569948 2.579366 7.456829 6.729921 0.000000 2.709897 2.710069 6.437887 2.690439 6.884802 3.868600 3.162027 7.640943 7.182232 1.480420 1.451197 7.587451 0.000000 5.401243 4.787058 4.497073 1.765180 4.007809 2.605997 2.579710 4.947467 4.233681 2.675472 2.467067 4.820058 2.960392 0.000000 4.421877 4.117734 4.010584 2.755947 4.582063 3.764690 3.465454 5.204567 5.140116 2.873075 1.387495 5.386538 2.488166 1.403443 0.000000 6.744224 6.042318 4.014537 2.708474 2.701556 3.034874 3.340143 3.806569 2.857701 3.961900 3.743010 3.595505 4.357980 1.398066 2.453055 0.000000 7.236899 6.656901 2.730093 4.011201 1.751972 4.365708 4.593184 2.573545 2.558180 5.046751 4.216941 2.823428 5.174129 2.408682 2.830665 1.391024 0.000000 1.776784 1.776910 7.457378 4.021708 8.223983 4.986732 4.536057 8.854672 8.528091 2.439545 2.430254 9.017175 1.523512 4.372262 3.722741 5.759737 6.494574 0.000000 5.172598 4.992608 2.686233 4.037209 4.050489 4.887624 4.683816 4.339055 4.937834 4.252245 2.403565 4.868302 3.755021 2.392867 1.404627 2.785399 2.418112 4.804319 0.000000 6.558220 6.205985 1.727615 4.534295 2.756805 5.136368 5.145948 2.960695 3.824359 5.162681 3.695773 3.652101 4.931600 2.770209 2.445279 2.407711 1.391924 6.093433 1.398310 0.000000 2.881937 3.681382 6.787149 2.893833 7.139484 4.240954 2.821853 7.998909 7.475784 2.099287 2.088208 7.603418 1.097578 3.290630 2.945707 4.625202 5.472886 2.151551 4.171343 5.287211 0.000000 4.307721 2.575829 7.082782 2.357703 6.931163 2.702158 3.476440 7.716315 6.839237 1.028242 2.883102 7.951485 2.130599 3.188465 3.334210 4.369908 5.396657 2.585572 4.602442 5.491416 2.978028 0.000000 2.615567 3.145666 5.078437 4.111552 6.487757 5.246391 4.648180 6.889581 7.164580 3.333831 1.014192 7.207611 2.128248 3.354266 2.066857 4.519072 4.755082 2.596767 2.566318 3.960697 2.632293 3.693261 0.000000 7.532982 6.712682 4.891347 2.812868 2.843665 2.754586 3.313347 4.147530 2.485864 4.335403 4.615807 3.613049 4.991663 2.151568 3.425992 1.086316 2.162112 6.410046 3.871469 3.400018 5.189559 4.725182 5.468439 0.000000 2.353934 2.350042 8.455553 4.301793 8.987098 5.170233 4.670891 9.716107 9.173483 2.678335 3.388689 9.741758 2.173177 5.025340 4.596531 6.411791 7.289319 1.094527 5.779972 7.020074 2.505325 2.797430 3.651129 6.931212 0.000000 4.877582 4.970297 2.807432 4.909405 4.910849 5.822999 5.521205 4.963167 5.905264 4.830409 2.616401 5.663480 4.063764 3.384790 2.155879 3.874989 3.400915 4.845618 1.089676 2.154302 4.493300 5.128748 2.337120 4.961119 5.896669 0.000000 10.203983 9.949135 4.930267 6.275825 2.353281 6.418936 6.230108 3.363804 2.657674 7.770428 7.320339 1.029004 8.031614 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22401 0.97444 1.01102 1.09115 0.91187 1.80163 1.78954 1.79690 0.22704 0.22804 0.22746 0.91271 0.75955 0.85270 0.91618 0.64007 0.78590 0.74385 1.22401 0.97440 1.01115 1.09146 0.91080 1.80353 1.80148 1.78302 0.22678 0.22701 0.22876 0.93870 0.91170 0.67446 0.93601 0.89970 0.49358 0.74385 1.22399 0.97513 1.00864 1.10062 0.91579 1.79673 1.78962 1.80180 0.22698 0.22794 0.22731 0.85630 0.76215 0.91223 0.75429 0.64139 0.93238 0.74090 1.22756 0.97532 1.00574 1.14138 0.43887 1.79817 1.79991 1.80103 0.20879 0.20834 0.20692 0.72898 0.74542 0.76592 0.48446 0.42406 0.21403 0.74090 1.22758 0.97483 1.00664 1.15199 0.39053 1.79953 1.80113 1.79803 0.20829 0.20678 0.20895 0.74654 0.76900 0.72166 0.44601 0.21839 0.43367 1.13257 0.85899 0.96230 1.02003 1.19015 1.14116 1.06853 0.44358 0.36730 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AuxInfo=1/0/N:19,16,20,15,17,14,18,13,3,1,2,12,11,10,8,9,6,7,5,4/E:(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,15.1,16.1,17.1,18.1/rA:28ClClClSSO1O1O1O1NNNCC3C3C3C3CC3C3HHHHHHHH/rB:;;;;s4;s4;s5;s5;s4;;s5;s10s11;s4;s11s14;s14;s5s16;s1s2s13;s15;s3s17s19;s13;s10;s11;s16;s18;s19;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.060221 0.000000 7.812063 7.669508 0.000000 5.483894 4.927728 6.464761 0.000000 9.230552 8.626817 3.413534 5.581496 0.000000 6.871677 5.759303 7.212450 1.613665 5.664929 0.000000 5.424019 5.698707 7.157302 1.620054 6.390100 2.834804 0.000000 9.929773 9.034632 3.335335 6.701457 1.621205 6.696609 7.704221 0.000000 9.773107 9.057601 4.972956 5.303536 1.627965 5.024844 6.070571 2.845151 0.000000 4.106351 3.133521 6.974411 1.888754 6.827146 2.862030 2.765521 7.682893 6.822103 0.000000 3.143175 3.234695 5.177836 3.154953 6.122308 4.539541 3.671272 6.859010 6.670281 2.469748 0.000000 9.751956 9.678773 3.491452 6.530976 1.828480 6.879654 6.957640 2.814420 2.767493 7.854997 6.817307 0.000000 2.798657 2.817690 6.575532 2.716187 7.063802 4.086612 3.048991 7.917978 7.322878 1.468899 1.480836 7.839858 0.000000 5.513944 5.038555 4.589884 1.875847 4.113895 2.873961 2.874992 5.139945 4.311978 2.815058 2.488461 5.040725 3.020659 0.000000 4.507149 4.312931 4.102362 2.857444 4.738115 4.087263 3.595999 5.528728 5.334528 2.961221 1.385335 5.478046 2.533527 1.431854 0.000000 6.861145 6.280294 4.115274 2.818646 2.794238 3.239276 3.760436 3.956609 2.923815 4.089932 3.770762 3.872969 4.420364 1.400200 2.490169 0.000000 7.343909 6.858026 2.813693 4.128208 1.887233 4.605647 4.973005 2.881462 2.787967 5.153847 4.237901 2.896209 5.234784 2.408939 2.853539 1.401170 0.000000 1.874828 1.865196 7.608949 4.103254 8.432643 5.286059 4.385037 9.145305 8.763245 2.428209 2.498783 9.241758 1.535662 4.473809 3.795759 5.859402 6.583751 0.000000 5.268213 5.170976 2.753067 4.168745 4.217263 5.241995 4.864082 4.770527 5.218028 4.348701 2.431940 4.784191 3.825273 2.431007 1.429197 2.833331 2.442698 4.892588 0.000000 6.652278 6.382491 1.807750 4.658000 2.921732 5.445528 5.419948 3.448563 4.131623 5.256306 3.714180 3.504172 4.991806 2.782748 2.459493 2.437939 1.409938 6.175690 1.399260 0.000000 2.951681 3.777698 6.990337 2.777078 7.351936 4.278453 2.474528 8.378097 7.515203 2.072091 2.140524 7.934837 1.111892 3.331470 3.017075 4.685380 5.565050 2.137529 4.296978 5.399595 0.000000 4.517504 2.790104 6.846115 2.430406 6.717057 2.980287 3.652014 7.381829 6.767489 1.037784 2.738618 7.926780 2.120902 2.995613 3.100592 4.133700 5.101133 2.767410 4.341795 5.187737 2.985607 0.000000 2.676717 3.238391 5.186805 4.171861 6.673917 5.557973 4.561905 7.289229 7.397707 3.344373 1.023013 7.243607 2.147083 3.391780 2.079086 4.568210 4.799199 2.623157 2.605626 3.999037 2.719836 3.540992 0.000000 7.687056 6.986096 4.976337 2.953745 2.853254 2.884234 3.866754 4.126769 2.352642 4.509742 4.674690 4.018969 5.090527 2.190220 3.490102 1.098109 2.162833 6.546917 3.931242 3.428446 5.274217 4.563062 5.544351 0.000000 2.435004 2.427568 8.606982 4.357589 9.186521 5.407276 4.473457 9.972383 9.362711 2.667989 3.448042 10.020104 2.182626 5.122475 4.665903 6.507144 7.375667 1.095434 5.866465 7.100138 2.449912 3.113320 3.676323 7.068200 0.000000 4.980195 5.128014 2.854401 5.043915 5.081158 6.200264 5.638885 5.442937 6.216525 4.920288 2.666234 5.486299 4.146936 3.432924 2.188297 3.927684 3.429249 4.941725 1.094514 2.160020 4.647734 4.895130 2.398297 5.025463 5.991259 0.000000 10.396355 10.359589 4.518777 6.810511 2.363455 7.040503 7.123526 3.466421 2.685137 8.300033 7.470560 1.033018 8.371926 5.523237 6.138868 4.302809 3.586749 9.828799 5.608487 4.388078 8.377321 8.430097 7.970884 4.209088 10.537037 6.373190 0.000000 10.264314 10.182012 3.310049 7.390465 2.376786 7.761852 7.867555 2.759410 3.542937 8.595626 7.377322 1.032012 8.509137 5.790542 6.058190 4.667917 3.509411 9.847722 5.164202 3.836900 8.663278 8.606575 7.698315 4.905841 10.686329 5.716542 1.734922 0.000000 0.3693250 0.1168185 0.0991360 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= 241 241 241 241 241 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 12246 NPrTT= 59092 LenC2= 9716 LenP2D= 29012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.73D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 241 241 241 241 241 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2948.37822398623 -2947.47874475404 0.899479232189 -2948.63868135637 -1.159936602322 -2949.12599351700 -0.487312160633 -2949.19981749221 -0.073823975215 -2949.24304190970 -0.043224417489 -2949.24841618849 -0.005374278785 -2949.24919826045 -0.000782071967 -2949.24944081794 -0.000242557484 -2949.24944790465 -0.000007086710 -2949.24945445209 -0.000006547437 -2949.24951952209 -0.000065070000 -2949.24951903809 0.000000483992 -2949.24951997997 -0.000000941879 -2949.24952026563 -0.000000285654 -2949.24952032615 -0.000000060521 -2949.24952033181 -0.000000005665 -2949.24952033255 -0.000000000733 -2949.24952033250 0.000000000051 -2949.24952033258 -0.000000000084 -2949.24952033262 -0.000000000042 -2949.24952033 21 2.943287298868e+03 -1.188820835963e+04 3.539844321528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795310. IVT= 218286 IEndB= 218286 NGot= 939524096 MDV= 398215955 LenX= 398215955 LenY= 398149978 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.60250495e+00 -1.54983223e+00 1.53406699e+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 17 17 17 16 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011672840 -0.030105270 0.023941659 -0.000290589 -0.007098454 -0.039904094 0.010465696 -0.040643289 0.004607187 -0.009289151 -0.107166203 -0.024485029 -0.029311236 -0.015571795 0.079565307 0.041280240 0.113014711 -0.129326854 -0.018385888 0.060197215 0.167589319 0.075943098 -0.115911399 -0.068894644 0.013483965 0.154321648 -0.070432484 -0.043074129 -0.031734459 -0.005289414 0.016796625 0.000933122 -0.001377355 0.000854974 0.012657145 0.048390549 0.000023835 0.013916219 -0.004457433 0.022696380 -0.017994173 -0.005330308 -0.007532519 -0.013449141 -0.000767430 -0.010732378 0.000620836 0.003914085 -0.033930853 -0.001151563 0.013809389 -0.003865554 0.031098385 0.010886552 0.006219445 -0.009965634 -0.000283230 -0.027722563 0.004569837 0.003242845 -0.004896121 0.005550164 0.006714560 0.003445472 0.002762109 -0.001572838 -0.002786960 -0.006284141 0.000268720 0.004480097 0.005392752 -0.003660711 0.000951220 0.002658756 0.001920673 0.000226609 -0.003942217 -0.000420149 0.002755420 0.000188471 -0.006851548 0.003867706 -0.006863631 -0.001797324 0.167589319 0.042495019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2949.39584661641 -2949.39589330602 -0.000046689612 -2949.39587489349 0.000018412532 -2949.39589617344 -0.000021279953 -2949.39589699949 -0.000000826055 -2949.39589706885 -0.000000069352 -2949.39589713193 -0.000000063083 -2949.39589713423 -0.000000002306 -2949.39589713431 -0.000000000075 -2949.39589713438 -0.000000000071 -2949.39589713446 -0.000000000076 -2949.39589713 11 2.940061353524e+03 -1.168101210450e+04 3.438922792883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795310. IVT= 218286 IEndB= 218286 NGot= 939524096 MDV= 398215955 LenX= 398215955 LenY= 398149978 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= 32896 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 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 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 -100.751063 -100.747846 -100.745868 -88.339215 -88.332609 -18.803776 -18.798552 -18.785555 -18.784947 -14.081246 -14.069221 -14.048820 -10.064489 -10.046996 -10.031000 -10.025901 -9.994863 -9.990520 -9.978161 -9.969791 -9.229689 -9.226458 -9.224738 -7.930269 -7.922876 -7.055742 -7.052632 -7.050989 -7.041629 -7.041525 -7.038689 -7.037853 -7.036586 -7.036048 -5.949954 -5.948578 -5.947418 -5.942338 -5.941454 -5.940215 -1.016419 -1.002239 -0.947688 -0.918375 -0.903760 -0.881008 -0.856396 -0.851316 -0.838357 -0.814384 -0.789156 -0.758554 -0.742034 -0.706000 -0.663706 -0.659908 -0.623977 -0.609495 -0.581160 -0.549290 -0.530759 -0.524844 -0.500856 -0.497052 -0.480613 -0.472278 -0.468832 -0.466536 -0.457748 -0.448229 -0.439874 -0.426957 -0.422292 -0.418442 -0.411891 -0.401383 -0.389802 -0.356188 -0.328139 -0.325148 -0.319043 -0.312227 -0.308084 -0.305553 -0.294303 -0.292128 -0.282825 -0.282335 -0.275188 -0.273778 -0.268237 -0.264314 -0.261951 -0.257873 -0.253881 -0.237431 -0.127839 -0.112006 -0.105442 -0.098898 -0.094806 -0.080755 -0.061655 -0.058738 -0.043719 -0.029687 -0.014253 -0.009078 0.006604 0.027580 0.040556 0.046261 0.054188 0.065358 0.084951 0.107922 0.111189 0.115771 0.129196 0.136515 0.145291 0.155819 0.180371 0.194958 0.213501 0.230438 0.247083 0.264227 0.274776 0.278896 0.287604 0.290496 0.305454 0.308582 0.316950 0.322675 0.328844 0.333269 0.337453 0.352987 0.361878 0.366956 0.371079 0.377200 0.395190 0.401182 0.409234 0.423218 0.441100 0.447544 0.457402 0.468731 0.482702 0.496755 0.499959 0.517438 0.528843 0.535642 0.546750 0.553349 0.559452 0.565719 0.580755 0.592634 0.607574 0.612242 0.621020 0.635644 0.639535 0.652595 0.667291 0.672706 0.685424 0.692092 0.705294 0.708409 0.714519 0.722589 0.734729 0.746819 0.755402 0.772235 0.774275 0.793621 0.815756 0.822227 0.835743 0.837588 0.853868 0.870052 0.881956 0.897161 0.913816 0.922701 0.925485 0.935431 0.954958 0.986341 0.989556 1.021522 1.044686 1.053614 1.075254 1.092768 1.105417 1.123514 1.144477 1.209376 1.274240 1.305303 1.332581 1.387845 1.411345 1.470222 1.520636 1.556566 5.016330 5.031335 5.041656 5.042306 5.066664 5.114744 5.833015 5.848170 5.851700 5.857215 5.863235 5.871499 5.875240 5.881567 5.889191 7.326075 7.442394 8.608363 8.667557 8.813472 22.205291 22.424539 22.483168 22.522507 22.547156 22.619015 22.648909 22.737732 31.361314 31.410375 31.481076 41.398953 41.408259 41.412015 41.432178 191.566633 191.703107 217.482982 217.543960 217.716322 137.016989 137.017003 137.016815 121.098119 121.098480 29.118202 29.118566 29.118706 29.118557 22.045232 22.046689 22.047384 15.958290 15.959302 15.956400 15.955939 15.952389 15.952662 15.953440 15.953578 21.398386 21.398402 21.398333 18.407485 18.408465 20.479360 20.479203 20.478646 20.497801 20.497882 20.497384 20.498544 20.498008 20.498209 17.469377 17.475019 17.478002 17.470972 17.476583 17.477999 2.523187 2.556954 1.864035 2.848374 2.842976 1.866081 2.060216 2.347540 2.085390 2.301378 3.152363 2.023635 2.084406 2.114058 2.521850 2.350646 1.708870 2.078400 1.767016 1.583765 1.535418 1.734333 1.891910 1.519440 1.638558 2.072019 1.743797 1.869981 1.926765 1.322346 2.001562 2.097841 1.959798 2.130213 2.450351 1.568633 1.820366 1.572695 2.117700 1.765986 2.285392 2.373261 2.324350 2.480945 2.218244 1.953394 2.088348 2.129659 2.136615 2.294006 2.107145 2.070773 2.220741 2.178120 2.186253 1.775779 3.250460 2.278713 3.001087 1.766781 2.829908 2.819079 2.850108 2.668429 2.824363 2.938930 2.687784 2.835415 2.868781 1.579496 1.592295 1.314843 1.941748 1.616370 1.960822 1.530898 1.509644 1.829179 1.608348 1.842491 1.784003 2.153713 1.433772 1.151527 1.743576 1.426614 1.766982 2.002401 1.518014 1.867393 1.613346 1.541907 1.965311 1.918344 1.902727 1.979714 2.331332 2.043452 1.938720 2.287043 1.862556 1.885017 2.308288 2.245873 2.239610 1.984429 2.160951 2.297419 2.466934 2.318700 2.418246 2.508261 1.935423 2.474830 2.418090 2.611230 2.685102 2.681496 2.946722 3.028091 2.735346 2.764388 2.447996 2.588724 2.490003 2.361379 2.772872 2.761354 2.755136 2.961157 2.714395 2.651241 2.952492 2.826663 2.870706 2.939199 2.839325 2.735680 2.656486 2.702125 2.623113 2.688681 2.652277 2.635196 2.719170 2.765486 2.889870 2.896100 2.854839 2.989019 2.964936 3.224627 2.983145 2.724228 3.023711 3.307539 3.027285 3.252926 3.046401 3.168520 3.236946 3.476681 3.290350 3.438035 2.959026 3.409168 3.103358 3.243046 2.915522 3.927715 3.495919 4.806028 4.706591 4.056157 4.624919 4.629206 13.842508 13.838149 13.861926 13.874551 13.890366 13.851283 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0.27626 0.08657 0.08903 -0.11034 -0.12286 -0.38617 -0.02754 -0.68794 0.72152 0.15969 -1.44298 0.07417 -0.41510 0.37016 -0.05445 -0.01305 0.11857 -0.18509 -0.13290 -0.21586 0.15379 -0.09806 -0.02425 0.00896 -0.08893 -0.09126 -0.04779 0.05141 0.26805 -0.10159 0.07926 -0.01692 -0.06264 -0.07527 -0.02554 -0.03118 0.04413 0.01546 -0.01153 0.00017 -0.00158 -0.00061 0.00034 -0.00210 0.01415 0.00282 0.00363 -0.04185 -0.11075 0.03346 0.00053 0.00152 -0.03700 -0.00801 -0.00129 -0.00741 -0.00269 -0.01460 -0.00092 0.01636 0.00145 -0.10360 0.00067 0.00282 0.00938 -0.02597 -0.01175 0.00383 -0.02136 0.00678 -0.00014 0.00039 -0.00894 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74386 1.22398 0.97467 1.01134 1.09174 0.92040 1.80147 1.79215 1.79313 0.22745 0.22823 0.22818 0.90617 0.78766 0.79965 0.94117 0.74087 0.74883 0.74386 1.22399 0.97462 1.01141 1.09219 0.91934 1.80328 1.79961 1.78389 0.22720 0.22753 0.22910 0.93073 0.88370 0.67991 0.96031 0.88723 0.57288 0.74385 1.22399 0.97509 1.00949 1.09669 0.92594 1.79500 1.78962 1.80244 0.22758 0.22818 0.22739 0.82822 0.75820 0.91867 0.78744 0.69401 0.95028 0.74104 1.22736 0.97822 1.00449 1.12804 0.63993 1.79689 1.79692 1.79703 0.20962 0.20911 0.20790 0.69445 0.69880 0.71266 0.48550 0.42217 0.29573 0.74104 1.22737 0.97778 1.00511 1.14416 0.58964 1.79754 1.79736 1.79560 0.20953 0.20780 0.20957 0.70205 0.71685 0.67944 0.50365 0.30042 0.44165 1.13291 0.85881 0.98732 1.01554 1.17630 1.05117 1.02315 0.47144 0.38140 0.38805 1.13289 0.85885 0.98309 1.01797 1.18234 1.21379 0.85755 0.47177 0.47480 0.30047 1.13289 0.85886 0.98312 1.01515 1.16595 1.06844 1.01987 0.46260 0.42108 0.37595 1.13287 0.85887 0.98120 1.01162 1.23788 0.80097 1.22382 0.50824 0.27474 0.50397 1.15969 0.83057 0.85194 0.87086 1.01742 1.00266 0.92693 0.38566 0.25960 0.13391 1.15906 0.83120 0.81189 0.74405 0.93809 0.98376 1.20656 0.08948 0.18727 0.45818 1.15962 0.83080 0.85579 0.85804 1.09704 0.98272 0.90831 0.45379 0.23869 0.32523 1.17439 0.81412 0.73706 0.53504 0.82302 0.80898 0.93836 -0.02215 0.05657 0.20397 1.17431 0.81390 0.73109 0.63982 0.87937 0.81995 0.90785 0.14056 -0.05880 0.26725 1.17439 0.81400 0.77043 0.26416 0.85720 0.92560 0.78923 -0.06412 -0.35583 0.16998 1.17437 0.81394 0.75566 0.58165 0.90091 0.97581 0.73996 -0.08703 0.19927 0.18675 1.17435 0.81389 0.73698 0.59493 0.80279 0.91090 0.88173 -0.03351 -0.09531 0.23166 1.17466 0.81378 0.72320 0.94202 0.94843 0.82226 0.70942 0.20618 0.21037 0.09736 1.17428 0.81408 0.74544 0.54174 0.88877 0.92762 0.82835 0.04813 0.16922 0.23844 1.17447 0.81389 0.74429 0.70514 0.88484 0.84213 0.81434 -0.02491 -0.09334 0.21651 0.50073 0.15536 0.48412 0.20151 0.48633 0.18720 0.49411 0.16896 0.50165 0.12622 0.50743 0.22069 0.48331 0.16855 0.48485 0.17577 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 Cl Cl Cl S S O O O O N N N C C C C C C C C H H H H H H H H 0.039049 0.049229 0.017933 0.954132 0.953435 -0.486084 -0.493525 -0.503925 -0.534186 -0.439242 -0.409550 -0.710031 -0.069350 -0.315289 0.654956 -0.241291 -0.018394 -0.647671 -0.376077 -0.077345 0.343908 0.314379 0.326472 0.336927 0.372131 0.271885 0.348140 0.339384 0.00000 -9.45064259e-01 -2.23263831e+00 1.04907340e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4021 -5.6748 2.6665 6.7144 -147.2085 -170.0060 -159.5307 2.1675 17.4478 -2.3340 11.7065 -11.0909 -0.6156 2.1675 17.4478 -2.3340 119.1890 -41.8980 -19.8681 44.9785 9.6590 98.1259 31.8014 6.0315 10.0310 11.6283 -9045.8825 -2738.4713 -832.0584 -320.9012 381.2585 -103.5432 65.1881 -73.3511 58.5573 -2158.5236 -1754.8373 -606.3995 2.8199 -9.0590 1.5330 0 -2949.3958971 6.833E-9 1.088E-4 8.7035246,-8.2458466,-0.457678,1.6114901,12.9720431,-1.7352629 C01 [X(C8H8Cl3N3O4S2)] -0.9450643 -2.2326383 1.0490734 @ -0.000025281 -0.000017482 0.000019774 0.000011345 -0.000000842 -0.000015411 -0.000076853 0.000142367 0.000013797 0.000310588 0.000137651 0.000091617 0.000047000 -0.000075242 -0.000093259 0.000047771 0.000038954 -0.000102319 -0.000038264 -0.000005890 0.000118119 0.000036728 0.000064788 -0.000004726 0.000021796 0.000056200 -0.000092291 -0.000423844 -0.000371792 -0.000042829 0.000008804 -0.000146509 0.000039796 -0.000091162 -0.000030576 0.000018906 0.000005615 0.000256384 -0.000240647 -0.000096115 -0.000166409 0.000007201 0.000027045 0.000098316 -0.000004488 0.000085396 0.000107825 0.000008880 -0.000242905 0.000069537 0.000094516 0.000027785 0.000028977 0.000022725 0.000034231 0.000064504 -0.000004650 0.000111566 -0.000303116 0.000003440 0.000012567 0.000040143 0.000054861 0.000102324 0.000070401 0.000028875 0.000001882 0.000017605 -0.000005723 0.000004512 -0.000021970 -0.000032227 -0.000009349 -0.000004825 0.000014804 -0.000021496 -0.000003764 -0.000009807 0.000064582 0.000049609 0.000077154 0.000063732 -0.000094847 0.000033913 372.59229999999997 AuxInfo=1/0/N:19,16,20,15,17,14,18,13,3,1,2,12,11,10,8,9,6,7,5,4/E:(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,15.1,16.1,17.1,18.1/rA:28ClClClSSO1O1O1O1NNNCC3C3C3C3CC3C3HHHHHHHH/rB:;;;;s4;s4;s5;s5;s4;;s5;s10s11;s4;s11s14;s14;s5s16;s1s2s13;s15;s3s17s19;s13;s10;s11;s16;s18;s19;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000005560 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H8Cl3N3O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.59229999999997 0 1 AuxInfo=1/0/N:19,16,20,15,17,14,18,13,3,1,2,12,11,10,8,9,6,7,5,4/E:(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,15.1,16.1,17.1,18.1/rA:28ClClClSSO1O1O1O1NNNCC3C3C3C3CC3C3HHHHHHHH/rB:;;;;s4;s4;s5;s5;s4;;s5;s10s11;s4;s11s14;s14;s5s16;s1s2s13;s15;s3s17s19;s13;s10;s11;s16;s18;s19;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31879.inp" -scrdir="/scratch/" chk=000005560-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 000005560 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 35 35 35 32 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 3 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000315 0.000100 0.023362 0.006777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.991156e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2352.6320162945 256 572 256 96 96 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 28 28 28 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 0 372.59229999999997 AuxInfo=1/0/N:19,16,20,15,17,14,18,13,3,1,2,12,11,10,8,9,6,7,5,4/E:(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,15.1,16.1,17.1,18.1/rA:28ClClClSSO1O1O1O1NNNCC3C3C3C3CC3C3HHHHHHHH/rB:;;;;s4;s4;s5;s5;s4;;s5;s10s11;s4;s11s14;s14;s5s16;s1s2s13;s15;s3s17s19;s13;s10;s11;s16;s18;s19;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.060222 0.000000 7.812062 7.669509 0.000000 5.483894 4.927728 6.464761 0.000000 9.230553 8.626817 3.413535 5.581497 0.000000 6.871676 5.759303 7.212450 1.613664 5.664929 0.000000 5.424019 5.698708 7.157302 1.620055 6.390100 2.834804 0.000000 9.929773 9.034633 3.335335 6.701457 1.621204 6.696609 7.704221 0.000000 9.773107 9.057602 4.972957 5.303537 1.627965 5.024844 6.070572 2.845151 0.000000 4.106350 3.133521 6.974411 1.888754 6.827146 2.862030 2.765522 7.682893 6.822103 0.000000 3.143175 3.234695 5.177836 3.154953 6.122309 4.539541 3.671273 6.859010 6.670282 2.469748 0.000000 9.751956 9.678774 3.491452 6.530977 1.828480 6.879654 6.957640 2.814420 2.767493 7.854997 6.817308 0.000000 2.798656 2.817690 6.575532 2.716187 7.063803 4.086612 3.048991 7.917979 7.322878 1.468899 1.480836 7.839858 0.000000 5.513944 5.038555 4.589884 1.875847 4.113896 2.873960 2.874992 5.139946 4.311979 2.815057 2.488460 5.040726 3.020659 0.000000 4.507149 4.312932 4.102362 2.857444 4.738115 4.087263 3.595999 5.528728 5.334529 2.961221 1.385335 5.478047 2.533527 1.431854 0.000000 6.861145 6.280295 4.115274 2.818646 2.794238 3.239276 3.760436 3.956609 2.923815 4.089932 3.770762 3.872969 4.420365 1.400201 2.490169 0.000000 7.343909 6.858026 2.813693 4.128209 1.887233 4.605647 4.973006 2.881462 2.787967 5.153847 4.237902 2.896209 5.234784 2.408940 2.853539 1.401170 0.000000 1.874828 1.865196 7.608949 4.103254 8.432643 5.286059 4.385037 9.145306 8.763246 2.428209 2.498783 9.241759 1.535662 4.473809 3.795759 5.859403 6.583751 0.000000 5.268214 5.170977 2.753066 4.168746 4.217262 5.241994 4.864082 4.770526 5.218027 4.348701 2.431940 4.784191 3.825273 2.431006 1.429198 2.833330 2.442697 4.892588 0.000000 6.652278 6.382492 1.807751 4.658000 2.921732 5.445527 5.419948 3.448562 4.131622 5.256306 3.714181 3.504172 4.991807 2.782748 2.459493 2.437939 1.409938 6.175690 1.399259 0.000000 2.951680 3.777699 6.990336 2.777078 7.351936 4.278453 2.474529 8.378097 7.515203 2.072091 2.140523 7.934838 1.111891 3.331470 3.017075 4.685380 5.565051 2.137529 4.296978 5.399595 0.000000 4.517504 2.790104 6.846115 2.430406 6.717057 2.980287 3.652014 7.381829 6.767489 1.037783 2.738618 7.926780 2.120902 2.995612 3.100592 4.133699 5.101133 2.767410 4.341795 5.187737 2.985607 0.000000 2.676717 3.238391 5.186805 4.171861 6.673918 5.557973 4.561905 7.289229 7.397707 3.344372 1.023012 7.243608 2.147083 3.391779 2.079086 4.568211 4.799199 2.623156 2.605627 3.999037 2.719835 3.540992 0.000000 7.687056 6.986096 4.976337 2.953745 2.853254 2.884234 3.866754 4.126769 2.352642 4.509742 4.674690 4.018969 5.090527 2.190220 3.490101 1.098109 2.162832 6.546916 3.931241 3.428446 5.274216 4.563062 5.544350 0.000000 2.435004 2.427569 8.606982 4.357589 9.186522 5.407276 4.473457 9.972383 9.362711 2.667989 3.448042 10.020104 2.182625 5.122474 4.665903 6.507144 7.375667 1.095434 5.866465 7.100138 2.449912 3.113320 3.676322 7.068199 0.000000 4.980195 5.128015 2.854400 5.043916 5.081158 6.200264 5.638885 5.442937 6.216526 4.920288 2.666235 5.486299 4.146937 3.432924 2.188297 3.927685 3.429249 4.941726 1.094515 2.160020 4.647734 4.895130 2.398298 5.025463 5.991259 0.000000 10.396355 10.359589 4.518777 6.810511 2.363456 7.040503 7.123526 3.466422 2.685137 8.300033 7.470560 1.033018 8.371927 5.523237 6.138868 4.302809 3.586750 9.828800 5.608487 4.388078 8.377321 8.430097 7.970884 4.209088 10.537037 6.373190 0.000000 10.264314 10.182013 3.310050 7.390466 2.376786 7.761852 7.867555 2.759410 3.542937 8.595626 7.377323 1.032012 8.509138 5.790543 6.058191 4.667917 3.509411 9.847722 5.164202 3.836901 8.663277 8.606575 7.698316 4.905841 10.686329 5.716542 1.734922 0.000000 C8H8Cl3N3O4S2 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 0 372.59229999999997 AuxInfo=1/0/N:19,16,20,15,17,14,18,13,3,1,2,12,11,10,8,9,6,7,5,4/E:(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,15.1,16.1,17.1,18.1/rA:28ClClClSSO1O1O1O1NNNCC3C3C3C3CC3C3HHHHHHHH/rB:;;;;s4;s4;s5;s5;s4;;s5;s10s11;s4;s11s14;s14;s5s16;s1s2s13;s15;s3s17s19;s13;s10;s11;s16;s18;s19;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3693250 0.1168185 0.0991360 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= 12246 NPrTT= 59092 LenC2= 9716 LenP2D= 29012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.73D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 240 241 241 241 241 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2948.44529621302 -2946.54828243970 1.897013773317 -2948.07599202585 -1.527709586145 -2946.81625501166 1.259737014188 -2949.34522961697 -2.528974605309 -2949.33593502259 0.009294594379 -2949.25162097300 0.084314049591 -2949.38741231164 -0.135791338640 -2949.39495841603 -0.007546104385 -2949.39557693846 -0.000618522432 -2949.39576744826 -0.000190509802 -2949.39577455090 -0.000007102641 -2949.39577988516 -0.000005334256 -2949.39592910933 -0.000149224176 -2949.39592862078 0.000000488555 -2949.39592885368 -0.000000232903 -2949.39592933640 -0.000000482715 -2949.39592961766 -0.000000281266 -2949.39592962244 -0.000000004775 -2949.39592962283 -0.000000000394 -2949.39592962285 -0.000000000019 -2949.39592962300 -0.000000000146 -2949.39592962294 0.000000000052 -2949.39592962 23 2.940061222052e+03 -1.168101193030e+04 3.438922762327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795722. IVT= 218698 IEndB= 218698 NGot= 939524096 MDV= 398215543 LenX= 398215543 LenY= 398149566 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= 32896 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549585777. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.77D-14 1.15D-09 XBig12= 5.86D+02 1.27D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.77D-14 1.15D-09 XBig12= 2.73D+02 3.12D+00. 84 vectors produced by pass 2 Test12= 1.77D-14 1.15D-09 XBig12= 1.19D+00 1.49D-01. 84 vectors produced by pass 3 Test12= 1.77D-14 1.15D-09 XBig12= 3.47D-03 5.68D-03. 84 vectors produced by pass 4 Test12= 1.77D-14 1.15D-09 XBig12= 1.72D-06 1.08D-04. 24 vectors produced by pass 5 Test12= 1.77D-14 1.15D-09 XBig12= 2.25D-10 1.27D-06. 3 vectors produced by pass 6 Test12= 1.77D-14 1.15D-09 XBig12= 4.85D-14 1.79D-08. 1 vectors produced by pass 7 Test12= 1.77D-14 1.15D-09 XBig12= 1.78D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 448 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.130 2.882 206.790 -7.749 4.084 144.450 481.167 -7.246 484.747 -50.837 9.015 360.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2345.500S 2017-04-14T03:33:36.000+02:00 -100.75107 -100.74784 -100.74587 -88.33922 -88.33261 -18.80378 -18.79855 -18.78555 -18.78495 -14.08124 -14.06922 -14.04882 -10.06449 -10.04700 -10.03100 -10.02590 -9.99487 -9.99051 -9.97816 -9.96979 -9.22970 -9.22645 -9.22474 -7.93027 -7.92288 -7.05575 -7.05263 -7.05099 -7.04164 -7.04153 -7.03868 -7.03784 -7.03658 -7.03605 -5.94996 -5.94858 -5.94742 -5.94234 -5.94145 -5.94021 -1.01642 -1.00224 -0.94769 -0.91837 -0.90376 -0.88101 -0.85640 -0.85132 -0.83836 -0.81438 -0.78916 -0.75855 -0.74203 -0.70600 -0.66370 -0.65991 -0.62398 -0.60949 -0.58116 -0.54929 -0.53076 -0.52484 -0.50086 -0.49705 -0.48061 -0.47228 -0.46883 -0.46653 -0.45775 -0.44823 -0.43987 -0.42696 -0.42229 -0.41844 -0.41189 -0.40138 -0.38980 -0.35619 -0.32814 -0.32514 -0.31905 -0.31223 -0.30808 -0.30555 -0.29430 -0.29213 -0.28282 -0.28234 -0.27519 -0.27378 -0.26824 -0.26431 -0.26195 -0.25787 -0.25388 -0.23743 -0.12784 -0.11200 -0.10544 -0.09890 -0.09481 -0.08075 -0.06166 -0.05874 -0.04371 -0.02969 -0.01425 -0.00907 0.00660 0.02758 0.04055 0.04626 0.05419 0.06536 0.08495 0.10791 0.11119 0.11577 0.12921 0.13651 0.14530 0.15582 0.18036 0.19501 0.21349 0.23040 0.24709 0.26422 0.27479 0.27890 0.28759 0.29048 0.30546 0.30859 0.31693 0.32268 0.32886 0.33325 0.33741 0.35297 0.36192 0.36696 0.37108 0.37720 0.39518 0.40117 0.40924 0.42322 0.44110 0.44751 0.45741 0.46871 0.48272 0.49673 0.49994 0.51743 0.52885 0.53564 0.54676 0.55336 0.55945 0.56572 0.58075 0.59263 0.60757 0.61227 0.62101 0.63563 0.63952 0.65260 0.66728 0.67272 0.68542 0.69208 0.70530 0.70841 0.71451 0.72258 0.73473 0.74682 0.75540 0.77224 0.77427 0.79363 0.81573 0.82223 0.83575 0.83758 0.85386 0.87004 0.88195 0.89715 0.91381 0.92270 0.92548 0.93543 0.95495 0.98633 0.98956 1.02153 1.04472 1.05363 1.07532 1.09278 1.10542 1.12357 1.14449 1.20942 1.27422 1.30531 1.33257 1.38786 1.41134 1.47023 1.52065 1.55658 5.01632 5.03134 5.04165 5.04230 5.06666 5.11473 5.83300 5.84813 5.85170 5.85721 5.86319 5.87148 5.87524 5.88156 5.88916 7.32608 7.44239 8.60836 8.66755 8.81346 22.20529 22.42453 22.48316 22.52250 22.54716 22.61901 22.64890 22.73773 31.36131 31.41037 31.48108 41.39895 41.40826 41.41202 41.43217 191.56663 191.70310 217.48298 217.54396 217.71632 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 Cl Cl Cl S S O O O O N N N C C C C C C C C H H H H H H H H 0.039049 0.049242 0.017920 0.954300 0.953430 -0.486082 -0.493539 -0.503949 -0.534185 -0.439193 -0.409570 -0.710051 -0.069572 -0.315576 0.655190 -0.241459 -0.018299 -0.647626 -0.376207 -0.077223 0.343951 0.314378 0.326469 0.337007 0.372133 0.271932 0.348143 0.339386 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 Cl Cl Cl S S O O O O N N N C C C C C C C C 0.039049 0.049242 0.017920 0.954300 0.953430 -0.486082 -0.493539 -0.503949 -0.534185 -0.124815 -0.083101 -0.022522 0.274379 -0.315576 0.655190 0.095548 -0.018299 -0.275492 -0.104274 -0.077223 0.00000 1.00666858e+00 -2.26661178e+00 -9.09684080e-01 2.80130122e+02 2.88189917e+00 2.06790358e+02 -7.74932681e+00 4.08411050e+00 1.44449815e+02 -5.6543 -3.3374 -0.0029 -0.0025 -0.0023 5.3266 22.6440 37.3219 48.1503 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5801 37.3191 48.1333 61.9117 78.6551 91.7073 112.1314 116.6004 122.3717 146.6275 158.1258 170.3863 179.6157 206.3930 216.4311 218.5475 252.3507 268.0460 277.0209 284.0607 294.4036 316.3163 346.7966 375.7175 392.2241 394.5197 427.7973 445.9384 463.4909 473.3740 484.6448 489.2697 498.6258 565.6050 581.3690 646.2224 649.2640 670.8650 693.0605 727.8598 735.0065 783.4045 786.6408 807.5656 836.7410 874.8177 881.2255 916.1765 929.8254 947.8259 988.7938 1004.3275 1072.6797 1078.3733 1100.2680 1102.7861 1175.4610 1219.7248 1232.6059 1249.0788 1276.8941 1302.2710 1336.4279 1363.4992 1416.2667 1450.2000 1487.7927 1527.3384 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