Gaussian 09 GINC-KIMIK2077 CBGUSER 000223244 EM64L-G09RevD.01 3-Dec-2017 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 262.15349999999984 0 1 AuxInfo=1/0/N:16,18,20,12,14,10,17,19,7,13,11,8,9,15,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:31OOOO1O1N2C3C3C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s8;s6s9;s7;s3s10;s12s13;s1s4s11;s10;s2s6;s17;s3s5;s19;s12;s14;s16;s16;s16;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2448.inp" -scrdir="/scratch/" chk=000223244.chk nprocshared=4 mem=3GB #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 000223244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 6 7 7 7 8 9 10 10 11 12 12 13 14 16 16 16 17 18 18 18 19 20 20 20 8 15 9 17 13 19 15 19 11 17 8 9 12 10 11 13 16 15 14 21 14 22 23 24 25 18 26 27 28 20 29 30 31 1.361 1.4696 1.3698 1.4634 1.3951 1.4031 1.1909 1.1991 1.4118 1.315 1.4202 1.4246 1.4137 1.4224 1.4023 1.3947 1.4868 1.4382 1.3799 1.0919 1.4165 1.0891 1.0977 1.105 1.1037 1.4627 1.1065 1.1042 1.1039 1.4852 1.1028 1.1029 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 13 11 8 8 9 1 1 7 2 2 7 8 8 13 6 6 9 7 7 14 3 3 10 12 12 13 1 1 4 10 10 10 23 23 24 2 2 6 17 17 17 26 26 27 3 3 5 19 19 19 29 29 30 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 15 17 19 17 9 12 12 7 10 10 7 11 11 13 16 16 9 15 15 14 21 21 10 14 14 13 22 22 4 11 11 23 24 25 24 25 25 6 18 18 26 27 28 27 28 28 5 20 20 29 30 31 30 31 31 124.4516 103.9269 122.2003 106.0452 114.4051 119.8749 125.72 122.8912 115.7182 121.3889 127.4899 108.9405 123.5697 115.9674 120.6399 123.3921 108.9788 128.4848 122.5365 119.8045 118.9456 121.2497 122.1599 113.8136 123.7913 119.1725 121.9175 118.9096 111.0676 112.1441 136.7881 111.9334 110.7493 111.7726 108.0653 107.393 106.6868 112.1087 113.7365 134.1548 111.0114 111.7074 111.7808 107.3865 107.4701 107.2489 122.1652 106.781 131.0435 110.7682 110.7775 112.7489 107.1413 107.5446 107.6216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 17 17 9 9 19 19 13 13 17 17 11 11 9 9 12 12 8 8 12 12 8 8 9 9 1 1 7 7 2 2 7 7 8 8 16 16 8 8 8 13 13 13 6 6 9 9 7 7 21 21 3 3 10 10 2 2 2 6 6 6 3 3 3 5 5 5 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 8 8 15 15 9 9 17 17 13 13 19 19 11 11 17 17 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 15 15 15 15 14 14 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 7 10 4 11 7 11 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 53103 LenC2= 8701 LenP2D= 28438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.21D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00084 0.00167 0.01193 0.01344 0.01562 0.01592 0.01750 0.01813 0.01850 0.01884 0.01903 0.01926 0.02014 0.02092 0.02130 0.02196 0.02721 0.03122 0.03544 0.04021 0.05476 0.05907 0.07299 0.07308 0.07537 0.07562 0.07720 0.14430 0.14903 0.15418 0.15915 0.15993 0.16001 0.16007 0.16012 0.16073 0.16290 0.16557 0.17424 0.17767 0.22509 0.23235 0.24394 0.24669 0.24922 0.24952 0.25015 0.25041 0.25126 0.25648 0.26310 0.28538 0.29769 0.30030 0.32805 0.32955 0.33052 0.33208 0.33243 0.33288 0.33377 0.33395 0.33780 0.33921 0.33985 0.34601 0.34920 0.35284 0.36683 0.37006 0.37467 0.39766 0.40513 0.40970 0.41862 0.42713 0.43894 0.44782 0.46932 0.48118 0.49136 0.49648 0.51671 0.59804 0.91950 1.05404 RFO step: Lambda=-7.35634329D-08. 1 2 3 0.00148416 0.00000232 0.00000000 0.00000222 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.65090 2.79741 2.63933 2.75251 2.70196 2.69859 2.33601 2.34747 2.67715 2.49509 2.70568 2.70331 2.68258 2.68513 2.64051 2.67177 2.85513 2.74230 2.64640 2.06677 2.67656 2.06569 2.08657 2.08941 2.07897 2.80846 2.07875 2.08716 2.08720 2.85303 2.08614 2.07692 2.08516 2.17781 1.81157 2.08919 1.84099 1.99026 2.08950 2.20341 2.12516 2.02926 2.12874 2.21035 1.88624 2.18660 2.02161 2.11746 2.14410 1.91845 2.22912 2.13561 2.08417 2.08670 2.11231 2.09703 2.02776 2.15616 2.08610 2.12146 2.07563 2.04445 1.95090 2.28783 1.93491 1.92508 1.93157 1.87913 1.90785 1.88383 1.96753 2.03666 2.27899 1.89977 1.94000 1.94003 1.90280 1.90282 1.87779 2.14869 1.90426 2.23021 1.92066 1.91487 1.92246 1.91598 1.87051 1.91895 0.00041 -3.13469 3.13546 -0.00575 3.14035 0.00030 -0.00050 3.14124 -1.21576 1.99519 -0.02166 3.12653 -0.00027 -3.13791 0.00047 -3.14129 0.00428 3.13902 -3.13161 0.00312 3.13989 -0.00351 -0.00784 3.13195 -0.00534 3.13844 -3.14049 0.00330 3.14148 0.00672 0.00639 -3.12837 -0.00004 3.13785 -3.14012 -0.00222 -3.08130 -0.01439 0.05334 3.12025 2.49082 -1.71266 0.37078 -0.64345 1.43626 -2.76349 -3.13949 0.00255 0.00650 -3.13465 -0.00213 3.13998 3.13724 -0.00385 3.08225 -0.05984 0.01262 -3.12947 -3.13959 -1.04360 1.04756 0.00218 2.09817 -2.09386 -1.06731 3.10598 0.99125 2.08128 -0.02861 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-0.00010 0.00019 -0.00012 -0.00009 0.00017 -0.00012 0.00002 0.00016 -0.00012 -0.00014 -0.00003 0.00026 0.00001 0.00020 -0.00006 -0.00024 -0.00107 -0.00088 -0.00002 -0.00052 0.00022 0.00005 -0.00009 0.00011 -0.00006 -0.00004 -0.00002 0.00001 0.00030 0.00008 0.00026 0.00004 0.00006 0.00006 0.00010 0.00011 -0.00012 -0.00026 -0.00014 -0.00029 -0.00027 -0.00011 -0.00008 0.00008 0.00043 0.00023 0.00058 0.00038 -0.00249 -0.00254 -0.00250 -0.00265 -0.00269 -0.00265 -0.00004 0.00029 -0.00023 0.00010 0.00003 -0.00009 0.00002 -0.00010 -0.00038 -0.00027 -0.00018 -0.00007 -0.00193 -0.00201 -0.00201 -0.00214 -0.00222 -0.00222 -0.00313 -0.00284 -0.00308 -0.00366 -0.00337 -0.00361 0.00014 0.00020 0.00001 0.00016 0.00001 0.00015 -0.00003 -0.00006 0.00003 -0.00006 -0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00009 -0.00005 0.00002 0.00003 0.00004 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0.00003 -0.00017 -0.00022 0.00007 0.00014 0.00004 0.00017 -0.00007 0.00036 -0.00004 -0.00016 0.00004 -0.00008 0.00000 -0.00003 -0.00004 -0.00002 -0.00004 0.00002 0.00003 -0.00011 -0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00005 0.00000 0.00002 -0.00003 -0.00008 -0.00007 -0.00014 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00006 0.00005 0.00001 0.00004 0.00007 -0.00011 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00008 -0.00004 0.00002 -0.00002 0.00000 -0.00016 0.00004 0.00012 -0.00007 -0.00001 0.00002 0.00004 0.00003 -0.00001 0.00001 -0.00008 0.00007 -0.00001 -0.00002 -0.00002 -0.00006 0.00010 0.00002 -0.00015 -0.00019 0.00034 -0.00019 0.00018 0.00004 -0.00007 -0.00009 0.00012 0.00002 0.00000 -0.00008 0.00022 -0.00010 0.00024 -0.00008 -0.00030 -0.00066 -0.00059 -0.00021 -0.00075 0.00026 0.00008 -0.00011 0.00015 -0.00017 -0.00015 -0.00007 -0.00005 0.00047 0.00007 0.00036 -0.00004 0.00002 0.00010 0.00013 0.00021 -0.00004 -0.00018 -0.00005 -0.00019 -0.00032 -0.00015 0.00001 0.00019 0.00026 0.00020 0.00040 0.00034 -0.00218 -0.00218 -0.00218 -0.00233 -0.00233 -0.00233 -0.00010 0.00024 -0.00031 0.00003 0.00012 0.00004 0.00003 -0.00005 -0.00031 -0.00023 -0.00024 -0.00016 -0.00245 -0.00255 -0.00256 -0.00271 -0.00281 -0.00282 -0.00307 -0.00297 -0.00326 -0.00363 -0.00354 -0.00383 2.65097 2.79755 2.63937 2.75268 2.70189 2.69896 2.33596 2.34731 2.67719 2.49501 2.70567 2.70328 2.68254 2.68511 2.64048 2.67179 2.85516 2.74219 2.64638 2.06677 2.67652 2.06568 2.08657 2.08941 2.07894 2.80846 2.07875 2.08717 2.08717 2.85299 2.08614 2.07694 2.08514 2.17773 1.81149 2.08905 1.84101 1.99028 2.08950 2.20339 2.12516 2.02929 2.12872 2.21029 1.88628 2.18661 2.02165 2.11752 2.14399 1.91845 2.22911 2.13562 2.08419 2.08669 2.11231 2.09699 2.02784 2.15612 2.08612 2.12144 2.07563 2.04429 1.95095 2.28795 1.93484 1.92507 1.93159 1.87916 1.90788 1.88382 1.96754 2.03658 2.27906 1.89976 1.93999 1.94001 1.90273 1.90292 1.87781 2.14855 1.90407 2.23055 1.92047 1.91505 1.92250 1.91591 1.87043 1.91907 0.00043 -3.13469 3.13539 -0.00553 3.14025 0.00054 -0.00058 3.14094 -1.21642 1.99459 -0.02188 3.12578 0.00000 -3.13784 0.00037 -3.14114 0.00412 3.13887 -3.13168 0.00307 3.14035 -0.00344 -0.00748 3.13191 -0.00533 3.13855 -3.14036 0.00352 3.14144 0.00654 0.00633 -3.12856 -0.00037 3.13771 -3.14010 -0.00203 -3.08104 -0.01419 0.05375 3.12059 2.48864 -1.71484 0.36860 -0.64577 1.43393 -2.76582 -3.13959 0.00280 0.00618 -3.13461 -0.00200 3.14001 3.13727 -0.00389 3.08194 -0.06006 0.01237 -3.12963 3.14114 -1.04615 1.04500 -0.00054 2.09535 -2.09668 -1.07038 3.10301 0.98799 2.07764 -0.03216 -2.14717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000017 0.008429 0.001484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.352258e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 5 6 6 7 7 7 8 9 10 10 11 12 12 13 14 16 16 16 17 18 18 18 19 20 20 20 8 15 9 17 13 19 15 19 11 17 8 9 12 10 11 13 16 15 14 21 14 22 23 24 25 18 26 27 28 20 29 30 31 1.4028 1.4803 1.3967 1.4566 1.4298 1.428 1.2362 1.2422 1.4167 1.3203 1.4318 1.4305 1.4196 1.4209 1.3973 1.4138 1.5109 1.4512 1.4004 1.0937 1.4164 1.0931 1.1042 1.1057 1.1001 1.4862 1.1 1.1045 1.1045 1.5098 1.1039 1.0991 1.1034 -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 = -0.0001|-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 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 8 9 13 11 8 8 9 1 1 7 2 2 7 8 8 13 6 6 9 7 7 14 3 3 10 12 12 13 1 1 4 10 10 10 23 23 24 2 2 6 17 17 17 26 26 27 3 3 5 19 19 19 29 29 30 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 15 17 19 17 9 12 12 7 10 10 7 11 11 13 16 16 9 15 15 14 21 21 10 14 14 13 22 22 4 11 11 23 24 25 24 25 25 6 18 18 26 27 28 27 28 28 5 20 20 29 30 31 30 31 31 124.7796 103.795 119.7017 105.4809 114.0334 119.7198 126.2459 121.7629 116.2682 121.9678 126.6436 108.0734 125.2829 115.8297 121.3214 122.8477 109.9193 127.719 122.3613 119.4142 119.559 121.0267 120.1507 116.182 123.539 119.5245 121.5505 118.9251 117.1384 111.7786 131.083 110.862 110.2988 110.671 107.666 109.3116 107.9353 112.7313 116.6922 130.5765 108.8488 111.1541 111.1556 109.0221 109.0233 107.5896 123.111 109.1059 127.7818 110.0457 109.7141 110.149 109.7775 107.1726 109.9475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 8 8 17 17 9 9 19 19 13 13 17 17 11 11 9 9 12 12 8 8 12 12 8 8 9 9 1 1 7 7 2 2 7 7 8 8 16 16 8 8 8 13 13 13 6 6 9 9 7 7 21 21 3 3 10 10 2 2 2 6 6 6 3 3 3 5 5 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 8 8 15 15 9 9 17 17 13 13 19 19 11 11 17 17 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 15 15 15 15 14 14 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 7 10 4 11 7 11 6 18 10 14 5 20 9 15 2 18 1 10 1 10 2 11 2 11 14 21 14 21 13 16 13 16 6 15 6 15 3 14 3 14 23 24 25 23 24 25 1 4 1 4 13 22 13 22 12 22 12 22 26 27 28 26 27 28 29 30 31 29 30 0.0237 -179.6045 179.6488 -0.3294 179.9288 0.0174 -0.0288 179.9795 -69.6581 114.3159 -1.2411 179.1371 -0.0153 -179.7891 0.0272 -179.9826 0.2454 179.8524 -179.4283 0.1787 179.9022 -0.201 -0.4491 179.4476 -0.3062 179.8196 -179.9366 0.1891 179.9934 0.385 0.366 -179.2424 -0.0025 179.7857 -179.9154 -0.1271 -176.5455 -0.8247 3.0563 178.7771 142.7136 -98.1279 21.2441 -36.8669 82.2916 -158.3363 -179.8795 0.1462 0.3722 -179.6021 -0.1218 179.9073 179.7506 -0.2203 176.5999 -3.4285 0.7228 -179.3055 180.1145 -59.7939 60.0205 0.1246 120.2162 -119.9694 -61.1525 177.9596 56.7947 119.2484 -1.6395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.15349999999984 AuxInfo=1/0/N:16,18,20,12,14,10,17,19,7,13,11,8,9,15,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:31OOOO1O1N2C3C3C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s8;s6s9;s7;s3s10;s12s13;s1s4s11;s10;s2s6;s17;s3s5;s19;s12;s14;s16;s16;s16;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.108452 0.000000 4.794685 6.557663 0.000000 2.199166 4.700570 6.985587 0.000000 5.122273 7.469134 2.279868 7.133228 0.000000 3.784786 2.306386 7.730748 3.197965 8.323608 0.000000 2.443041 2.506175 4.160670 4.130098 5.092866 3.657724 0.000000 1.360971 3.709363 3.695194 3.479232 4.347594 4.180809 1.420197 0.000000 2.752240 1.369762 5.581883 3.654646 6.392733 2.290734 1.424578 2.391292 0.000000 2.357000 4.963784 2.441957 4.545786 3.121371 5.603155 2.478781 1.422371 3.723998 0.000000 2.412848 2.256009 6.405851 2.446111 6.979559 1.411849 2.490993 2.789585 1.402285 4.209154 0.000000 3.716159 3.084218 3.630264 5.536862 4.876527 4.809382 1.413721 2.452698 2.525792 2.865239 3.810154 0.000000 3.610304 5.202603 1.395135 5.805604 2.790685 6.344629 2.773082 2.388657 4.192283 1.394730 5.033431 2.411706 0.000000 4.167410 4.456904 2.355609 6.244664 3.843656 6.044191 2.417022 2.807211 3.759471 2.479823 4.905868 1.379902 1.416546 0.000000 1.469633 3.627296 6.161123 1.190897 6.499626 2.566937 2.963658 2.505004 2.490864 3.756394 1.438246 4.376346 4.891123 5.170061 0.000000 2.771203 6.235553 2.958872 4.672054 2.997350 6.482694 3.838343 2.527660 4.914912 1.486753 5.074258 4.351952 2.537362 3.854149 4.226716 0.000000 4.533912 1.463436 7.790572 4.405349 8.554825 1.314995 3.634474 4.555104 2.232224 5.934145 2.179180 4.471925 6.406765 5.819421 3.583412 7.033077 0.000000 5.995721 2.450376 9.005738 5.754395 9.830218 2.558974 4.907465 5.953992 3.576868 7.300235 3.634689 5.510841 7.644285 6.889834 5.016389 8.457400 1.462680 0.000000 5.398957 7.552628 1.403098 7.522106 1.199080 8.578063 5.126390 4.475385 6.516759 3.130205 7.222377 4.715609 2.449760 3.488019 6.818218 3.144709 8.729663 9.980986 0.000000 6.725101 8.836347 2.319044 8.840817 2.445929 9.938533 6.426341 5.809969 7.839955 4.430410 8.580896 5.885667 3.660891 4.558264 8.165518 4.292045 10.057150 11.282829 1.485245 0.000000 4.601176 2.818407 4.511806 6.211576 5.792132 4.907979 2.164518 3.435602 2.781173 3.957007 4.177820 1.091930 3.415180 2.158647 5.022868 5.443644 4.281392 5.073382 5.605783 6.698453 0.000000 5.254845 5.183057 2.528989 7.330839 4.132121 6.967626 3.419744 3.895385 4.678632 3.443018 5.905039 2.163205 2.164360 1.089122 6.246224 4.701608 6.607902 7.549721 3.606132 4.417674 2.522200 0.000000 3.639562 6.965965 2.808235 5.480829 3.199470 7.300526 4.538527 3.325878 5.679238 2.152844 5.899298 4.873824 2.815563 4.182421 5.071056 1.097746 7.815337 9.222165 3.006892 3.830339 5.948929 4.886113 0.000000 3.398795 6.799178 3.158501 5.182464 2.349884 7.048836 4.424551 3.180177 5.501863 2.143719 5.659515 4.855569 2.945924 4.265759 4.799739 1.105002 7.598961 9.011585 2.867610 4.065992 5.927941 5.025320 1.782804 0.000000 2.311884 6.233051 4.024886 3.852879 3.999487 6.086814 4.052893 2.637401 4.867452 2.155450 4.720845 4.865238 3.442012 4.630719 3.637835 1.103716 6.818273 8.274823 4.238730 5.350995 5.932499 5.571788 1.774145 1.771896 0.000000 6.503858 3.409148 9.901823 5.884329 10.648591 2.777198 5.754628 6.661905 4.359057 8.053263 4.091077 6.493197 8.523293 7.864166 5.343987 9.107149 2.127094 1.106547 10.847137 12.173755 6.129473 8.575527 9.891595 9.662661 8.809330 0.000000 6.471110 2.761992 9.186534 6.371915 9.887440 3.256378 5.192779 6.317245 3.967167 7.609364 4.201222 5.638591 7.845646 7.000353 5.587576 8.820017 2.133881 1.104206 10.095674 11.413511 5.095162 7.579191 9.633391 9.270380 8.723098 1.781554 0.000000 6.472799 2.727126 9.130107 6.394883 10.185177 3.278756 5.165470 6.304105 3.948627 7.591183 4.207983 5.592649 7.814254 6.956036 5.600858 8.811906 2.134568 1.103930 10.210648 11.433268 5.035832 7.525705 9.481197 9.448908 8.685217 1.782287 1.777874 0.000000 7.005575 9.532226 3.078015 9.022072 2.840002 10.439669 7.060536 6.261477 8.445433 4.841553 9.049009 6.686778 4.340516 5.413790 8.472546 4.357366 10.677000 11.962849 2.140944 1.102783 7.571467 5.398060 3.752173 4.065396 5.318791 12.803686 12.147363 12.147606 0.000000 7.537762 9.406437 3.081238 9.661671 2.826297 10.623496 7.075916 6.571702 8.485626 5.243193 9.295327 6.415052 4.365589 5.072759 8.952553 5.196455 10.669909 11.843210 2.141113 1.102852 7.134425 4.766622 4.849139 4.833072 6.267368 12.766466 11.882326 12.005143 1.774631 0.000000 6.958533 8.816884 2.339915 9.102104 3.313864 10.032971 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2.465848 2.542223 2.887964 3.832873 0.000000 3.669768 5.244497 1.429817 5.981136 2.822377 6.394840 2.795575 2.401772 4.219546 1.413841 5.079201 2.433560 0.000000 4.219682 4.496167 2.416110 6.388959 3.786421 6.088456 2.434948 2.817255 3.788792 2.493567 4.944434 1.400415 1.416375 0.000000 1.480326 3.649493 6.239135 1.236162 6.549645 2.574560 3.000900 2.555046 2.495799 3.804204 1.451165 4.419792 4.954732 5.225797 0.000000 2.827360 6.297060 2.952453 4.878711 3.204453 6.548273 3.881220 2.556111 4.951846 1.510872 5.135110 4.398756 2.568850 3.885467 4.295200 0.000000 4.550206 1.456566 7.868217 4.363440 8.485120 1.320347 3.648854 4.584944 2.245541 5.963491 2.179187 4.484659 6.443462 5.851503 3.594058 7.090043 0.000000 6.036142 2.505004 9.146031 5.686283 9.792800 2.550447 4.974885 6.024782 3.639035 7.375672 3.650162 5.589059 7.737288 6.987950 5.032788 8.552009 1.486171 0.000000 5.466834 7.561267 1.428035 7.724004 1.242227 8.606889 5.131575 4.491737 6.519952 3.176060 7.253760 4.713273 2.471245 3.476068 6.882280 3.231747 8.735585 10.035772 0.000000 6.823377 8.940931 2.393751 9.071135 2.473972 10.037910 6.513913 5.877542 7.925489 4.507285 8.676321 5.987721 3.747153 4.650922 8.269534 4.345450 10.149688 11.434957 1.509761 0.000000 4.648706 2.845044 4.590394 6.305262 5.691392 4.940953 2.177870 3.455460 2.812193 3.981593 4.205791 1.093690 3.434289 2.176287 5.069994 5.492358 4.301117 5.165960 5.589616 6.797646 0.000000 5.311482 5.221752 2.597384 7.476935 4.064319 7.012180 3.439067 3.909543 4.711157 3.462838 5.944553 2.181296 2.167647 1.093114 6.304744 4.736270 6.639466 7.652201 3.590947 4.522389 2.536123 0.000000 3.786649 7.067368 2.659686 5.810359 3.304536 7.449726 4.601888 3.393350 5.765031 2.165664 6.040197 4.898019 2.765596 4.147331 5.241798 1.104164 7.935344 9.378130 2.969391 3.761865 5.972759 4.831173 0.000000 3.324340 6.787983 3.262039 5.232228 2.664798 6.995138 4.416332 3.136535 5.457386 2.159699 5.604028 4.901254 3.039480 4.343916 4.728695 1.105667 7.557982 9.012672 3.059645 4.201980 5.976112 5.133577 1.783997 0.000000 2.402601 6.301085 3.981373 4.119577 4.248737 6.181848 4.094044 2.676226 4.913169 2.160219 4.810445 4.892687 3.442521 4.632762 3.748271 1.100143 6.894774 8.377190 4.328365 5.388796 5.963520 5.570876 1.798036 1.783808 0.000000 6.460729 3.422861 9.979767 5.703978 10.546781 2.700666 5.763282 6.663234 4.359142 8.058747 4.034281 6.525105 8.556575 7.912926 5.274261 9.124534 2.115443 1.100028 10.838636 12.259378 6.188604 8.636283 9.987913 9.568119 8.837414 0.000000 6.523841 2.802215 9.324586 6.330771 9.821992 3.260940 5.257575 6.391729 4.028333 7.689386 4.225123 5.709572 7.937442 7.093708 5.619657 8.925168 2.147858 1.104478 10.132467 11.542745 5.175439 7.674573 9.775732 9.290053 8.853229 1.794971 0.000000 6.524149 2.803886 9.311274 6.326432 10.195653 3.259795 5.258644 6.393148 4.029449 7.690048 4.224970 5.708019 7.938954 7.092582 5.617810 8.922748 2.147894 1.104501 10.313556 11.649552 5.172189 7.671764 9.658778 9.482086 8.773762 1.795003 1.782439 0.000000 6.854471 9.261681 2.663586 9.053447 3.170601 10.228706 6.781710 6.016518 8.178797 4.604170 8.841052 6.370360 4.021467 5.063480 8.325684 4.209504 10.421284 11.747729 2.154213 1.103938 7.237952 5.031206 3.395303 4.216839 5.149948 12.536250 11.953178 11.926456 0.000000 7.451829 9.690235 3.345816 9.634974 2.642247 10.719878 7.276658 6.590584 8.659894 5.237736 9.358086 6.800090 4.592687 5.503066 8.892467 4.932073 10.868722 12.160722 2.146340 1.099059 7.605771 5.380626 4.426458 4.559031 5.953840 12.965654 12.217302 12.442081 1.802135 0.000000 7.406978 9.072514 2.630512 9.705687 3.188462 10.384824 6.751694 6.322501 8.179934 5.021249 9.067851 6.010142 4.004129 4.617512 8.814377 5.118087 10.364379 11.573607 2.155132 1.103420 6.688991 4.236586 4.536137 5.095337 6.173407 12.459854 11.643468 11.707515 1.776375 1.803588 0.000000 0.8196782 0.1773957 0.1512311 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= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 53103 LenC2= 8678 LenP2D= 28246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.43D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -969.360733660457 -969.157344940177 0.203388720280 -969.595341212851 -0.437996272673 -969.592963842232 0.002377370619 -969.701770876827 -0.108807034595 -969.760682098101 -0.058911221274 -969.762016659742 -0.001334561641 -969.762807668413 -0.000791008671 -969.762872974644 -0.000065306231 -969.762876863691 -0.000003889048 -969.762821373655 0.000055490036 -969.762820208051 0.000001165605 -969.762821903342 -0.000001695292 -969.762821907085 -0.000000003743 -969.762821957890 -0.000000050805 -969.762821961199 -0.000000003309 -969.762821961591 -0.000000000392 -969.762821961633 -0.000000000042 -969.762821961660 -0.000000000027 -969.762821962 19 9.663900198655e+02 -5.246692263894e+03 1.820375320161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.65391006e-01 -2.32660257e+00 -6.16426674e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 8 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 -0.001406078 0.000792511 0.000370326 0.004752108 -0.008031541 -0.000040041 -0.004012297 -0.004744931 -0.016092539 0.044226969 0.069847598 0.004329747 0.012614364 0.029015096 0.063295992 0.007020257 0.002552381 0.000431509 0.003590166 -0.004034998 0.000226107 -0.018397172 -0.011874186 -0.000988802 -0.009553098 0.014919095 -0.000129049 0.009179327 -0.000179073 0.001816024 0.004537928 -0.007754183 0.000142487 0.011931063 -0.007294714 0.000792433 0.006375573 -0.012852953 -0.000544659 -0.006867318 0.000331694 -0.000578819 -0.026867781 -0.045532062 -0.002890192 -0.000895876 0.017845345 0.002061744 -0.009932556 0.002163141 -0.000757003 0.021273504 -0.004866188 0.000814016 -0.013227391 -0.024707986 -0.049521603 -0.022903976 -0.001761816 -0.006556190 0.000444097 -0.001513311 -0.000009436 -0.001831140 -0.001635980 -0.000436784 -0.005132433 -0.000946454 -0.002646420 -0.001105457 -0.000706190 -0.000809440 0.000352205 -0.003324177 -0.000602192 -0.004317796 0.000648954 -0.000000252 -0.001519418 -0.000483177 0.000404079 -0.001701373 -0.000289786 -0.000447159 -0.000227154 0.001774899 0.002380662 -0.000166109 0.001222935 0.002829615 0.003766863 0.001420057 0.003155839 0.069847598 0.015165266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -969.779426178295 -969.779550006109 -0.000123827814 -969.779543766865 0.000006239245 -969.779550505858 -0.000006738994 -969.779564731602 -0.000014225743 -969.779564830555 -0.000000098953 -969.779564860842 -0.000000030287 -969.779565064826 -0.000000203984 -969.779565100293 -0.000000035467 -969.779565100901 -0.000000000608 -969.779565100947 -0.000000000047 -969.779565100949 -0.000000000001 -969.779565101 12 9.654438347121e+02 -5.213050755294e+03 1.804135887491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -18.862388 -18.828421 -18.828257 -18.783428 -18.771124 -14.034437 -10.053305 -10.046511 -10.020301 -10.006098 -10.000383 -9.991326 -9.969808 -9.957343 -9.946677 -9.939196 -9.933108 -9.929469 -9.924495 -9.899438 -1.060033 -1.029939 -1.018081 -0.960711 -0.959504 -0.882650 -0.815725 -0.775935 -0.731248 -0.723882 -0.702849 -0.685734 -0.645758 -0.623647 -0.606144 -0.583172 -0.565159 -0.538603 -0.515297 -0.501257 -0.472772 -0.467412 -0.456902 -0.455007 -0.433862 -0.423978 -0.417123 -0.414636 -0.402465 -0.397194 -0.391613 -0.389195 -0.383944 -0.382346 -0.376794 -0.365199 -0.359519 -0.356331 -0.352647 -0.344505 -0.337945 -0.314004 -0.312527 -0.303543 -0.289656 -0.274274 -0.260184 -0.249165 -0.244963 -0.231969 -0.219096 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0.01395 0.00117 -0.00353 0.00044 -0.00118 0.00723 -0.01094 0.00423 -0.00220 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13240 0.85926 0.95066 0.90860 1.05136 1.13831 1.22561 0.24190 0.30996 0.45864 1.13246 0.85916 0.96248 0.90070 1.00054 1.18368 1.21693 0.18568 0.35182 0.45122 1.13236 0.85932 0.94593 0.90798 1.00040 1.26641 1.16360 0.19480 0.45840 0.36574 1.13256 0.85909 0.98286 0.85830 1.24473 1.09783 1.02523 0.37786 0.22466 0.35714 1.13255 0.85912 0.97907 0.85928 1.29051 1.01196 1.07083 0.39437 0.36268 0.24297 1.15986 0.83018 0.89753 0.76892 1.02001 1.01091 0.86883 0.16165 0.03748 0.27650 1.17422 0.81383 0.74719 0.44032 0.89514 0.92220 0.83954 -0.11833 -0.21359 0.22476 1.17440 0.81370 0.76400 0.41725 0.90716 0.80709 0.82320 -0.01481 0.04863 0.19872 1.17436 0.81373 0.77040 0.33349 0.91105 0.82375 0.82756 -0.12899 0.06544 0.19977 1.17434 0.81385 0.75267 0.40139 0.89691 0.91592 0.78489 -0.07131 -0.09186 0.21837 1.17421 0.81399 0.75253 0.41811 0.84467 0.91795 0.87755 0.03179 0.06036 0.25051 1.17435 0.81404 0.74908 0.56848 0.92283 0.93189 0.76677 0.09593 0.13320 0.23301 1.17444 0.81386 0.76799 0.37974 0.73718 0.95949 0.83177 -0.03997 -0.08990 0.18991 1.17434 0.81404 0.74942 0.56169 0.92756 0.92190 0.78028 0.08844 0.12669 0.24139 1.17458 0.81382 0.79618 0.23345 0.76756 0.91801 0.76985 0.14536 0.09988 0.15773 1.17415 0.81431 0.72094 0.73440 0.93210 0.87478 0.93923 0.21720 0.17028 0.22057 1.17461 0.81392 0.79767 0.32194 0.78984 0.86628 0.81332 -0.02422 0.03713 0.20172 1.17413 0.81436 0.72520 0.71786 0.88861 0.92543 0.94397 0.17648 0.19328 0.20155 1.17473 0.81398 0.81528 0.24292 0.88447 0.71749 0.80695 0.07453 0.14032 0.07794 1.17416 0.81433 0.72725 0.71413 0.85627 0.94272 0.94901 0.13783 0.21255 0.21429 0.51204 0.22349 0.51075 0.23208 0.50801 0.26601 0.50330 0.22530 0.50598 0.22179 0.50312 0.22945 0.50333 0.24437 0.50339 0.24489 0.50189 0.24415 0.50478 0.24369 0.50225 0.24372 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O 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 -0.276691 -0.244667 -0.294937 -0.160253 -0.203351 -0.031854 0.274720 0.060651 0.209431 0.204819 -0.141690 -0.389560 0.275496 -0.385747 0.123584 -0.797952 0.207801 -0.760871 0.251389 -0.742535 0.264476 0.257169 0.225976 0.271392 0.272231 0.267432 0.252295 0.251722 0.253963 0.251532 0.254029 0.00000 -9.75867866e-01 -2.29934278e+00 -7.84587308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4804 -5.8443 -1.9942 6.6548 -89.4835 -118.8233 -119.9471 -19.2708 5.1735 -2.3497 19.9345 -9.4053 -10.5291 -19.2708 5.1735 -2.3497 -63.8893 -54.8681 -12.6908 -27.3229 -89.2508 -29.4756 31.6468 3.6092 -8.8643 -1.2242 -5827.8426 -1564.0437 -282.9775 -234.4362 93.7040 17.9936 -52.1816 49.3285 -49.6510 -1404.3527 -1317.0162 -287.2272 -55.1956 4.9483 34.1347 0 -969.7795651 9.421E-9 3.537E-5 14.8207853,-6.9926316,-7.8281537,-14.3273409,3.8463587,-1.7469122 C01 [X(C14H11N1O5)] -0.9758679 -2.2993428 -0.7845873 @ 0.000000396 0.000082736 0.000007619 -0.000024505 -0.000049266 -0.000021220 0.000054440 -0.000017552 -0.000090318 -0.000029968 -0.000028362 -0.000008913 -0.000002026 -0.000023058 -0.000114234 0.000007994 -0.000036736 0.000019962 0.000007035 0.000001873 0.000010619 -0.000024405 -0.000083037 -0.000017911 -0.000001011 0.000034654 0.000028529 0.000004640 0.000016370 -0.000011833 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AuxInfo=1/0/N:16,18,20,12,14,10,17,19,7,13,11,8,9,15,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:31OOOO1O1N2C3C3C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s8;s6s9;s7;s3s10;s12s13;s1s4s11;s10;s2s6;s17;s3s5;s19;s12;s14;s16;s16;s16;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000223244 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:16,18,20,12,14,10,17,19,7,13,11,8,9,15,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:31OOOO1O1N2C3C3C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s8;s6s9;s7;s3s10;s12s13;s1s4s11;s10;s2s6;s17;s3s5;s19;s12;s14;s16;s16;s16;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4035.inp" -scrdir="/scratch/" chk=000223244-Freq.chk nprocshared=4 mem=3GB #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 000223244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 (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| 0.000203 0.000044 0.048582 0.009544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.284754e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1473.6915127679 222 524 222 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:16,18,20,12,14,10,17,19,7,13,11,8,9,15,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:31OOOO1O1N2C3C3C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s8;s6s9;s7;s3s10;s12s13;s1s4s11;s10;s2s6;s17;s3s5;s19;s12;s14;s16;s16;s16;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.137063 0.000000 4.861025 6.646082 0.000000 2.321394 4.709112 7.178400 0.000000 5.196069 7.396283 2.349572 7.335642 0.000000 3.800894 2.313259 7.812980 3.135916 8.294963 0.000000 2.476367 2.526271 4.222512 4.229326 5.046562 3.684049 0.000000 1.402794 3.742108 3.726875 3.628096 4.355856 4.221794 1.431782 0.000000 2.755188 1.396672 5.647649 3.678230 6.333593 2.303969 1.430530 2.400992 0.000000 2.398151 4.998879 2.464560 4.714737 3.202010 5.642648 2.494637 1.420909 3.736891 0.000000 2.427200 2.261422 6.479770 2.447789 6.966271 1.416683 2.511578 2.825695 1.397299 4.243623 0.000000 3.760694 3.103538 3.707564 5.645851 4.806591 4.836197 1.419559 2.465848 2.542224 2.887964 3.832874 0.000000 3.669767 5.244497 1.429817 5.981135 2.822377 6.394839 2.795575 2.401771 4.219546 1.413841 5.079201 2.433559 0.000000 4.219682 4.496166 2.416111 6.388959 3.786421 6.088456 2.434948 2.817255 3.788792 2.493567 4.944435 1.400414 1.416376 0.000000 1.480326 3.649492 6.239134 1.236162 6.549644 2.574560 3.000900 2.555046 2.495799 3.804204 1.451165 4.419792 4.954731 5.225797 0.000000 2.827360 6.297059 2.952452 4.878711 3.204453 6.548272 3.881220 2.556111 4.951847 1.510873 5.135111 4.398756 2.568851 3.885468 4.295199 0.000000 4.550206 1.456566 7.868216 4.363440 8.485119 1.320347 3.648853 4.584944 2.245540 5.963491 2.179186 4.484659 6.443461 5.851502 3.594057 7.090042 0.000000 6.036143 2.505005 9.146030 5.686284 9.792799 2.550447 4.974885 6.024782 3.639035 7.375672 3.650162 5.589060 7.737288 6.987950 5.032788 8.552010 1.486172 0.000000 5.466833 7.561267 1.428035 7.724004 1.242227 8.606888 5.131574 4.491737 6.519952 3.176059 7.253760 4.713273 2.471245 3.476068 6.882279 3.231747 8.735584 10.035772 0.000000 6.823376 8.940930 2.393751 9.071134 2.473972 10.037909 6.513913 5.877541 7.925489 4.507284 8.676321 5.987720 3.747153 4.650922 8.269534 4.345449 10.149687 11.434957 1.509761 0.000000 4.648706 2.845044 4.590394 6.305262 5.691392 4.940953 2.177870 3.455460 2.812193 3.981594 4.205791 1.093691 3.434289 2.176287 5.069994 5.492359 4.301117 5.165960 5.589616 6.797646 0.000000 5.311482 5.221752 2.597384 7.476935 4.064320 7.012179 3.439067 3.909543 4.711158 3.462838 5.944553 2.181296 2.167648 1.093114 6.304744 4.736271 6.639465 7.652201 3.590948 4.522389 2.536123 0.000000 3.786648 7.067367 2.659685 5.810359 3.304536 7.449725 4.601888 3.393350 5.765031 2.165664 6.040197 4.898019 2.765596 4.147331 5.241797 1.104164 7.935344 9.378130 2.969391 3.761865 5.972759 4.831174 0.000000 3.324341 6.787983 3.262039 5.232228 2.664797 6.995138 4.416333 3.136535 5.457386 2.159699 5.604029 4.901254 3.039480 4.343917 4.728696 1.105667 7.557982 9.012672 3.059644 4.201979 5.976112 5.133578 1.783998 0.000000 2.402600 6.301084 3.981373 4.119577 4.248736 6.181847 4.094044 2.676226 4.913169 2.160219 4.810445 4.892687 3.442521 4.632763 3.748270 1.100143 6.894773 8.377190 4.328365 5.388795 5.963521 5.570876 1.798036 1.783808 0.000000 6.460730 3.422862 9.979767 5.703979 10.546781 2.700667 5.763282 6.663234 4.359142 8.058747 4.034281 6.525106 8.556575 7.912926 5.274261 9.124534 2.115443 1.100028 10.838636 12.259378 6.188605 8.636283 9.987914 9.568119 8.837414 0.000000 6.523841 2.802215 9.324586 6.330770 9.821992 3.260940 5.257575 6.391728 4.028333 7.689386 4.225123 5.709573 7.937442 7.093708 5.619657 8.925169 2.147858 1.104477 10.132467 11.542744 5.175439 7.674573 9.775732 9.290054 8.853228 1.794970 0.000000 6.524149 2.803886 9.311273 6.326432 10.195652 3.259795 5.258643 6.393148 4.029449 7.690048 4.224969 5.708019 7.938953 7.092582 5.617810 8.922748 2.147895 1.104501 10.313556 11.649551 5.172188 7.671764 9.658778 9.482086 8.773762 1.795003 1.782439 0.000000 6.854471 9.261680 2.663586 9.053448 3.170602 10.228706 6.781710 6.016518 8.178797 4.604170 8.841053 6.370360 4.021467 5.063480 8.325684 4.209504 10.421283 11.747729 2.154213 1.103938 7.237952 5.031206 3.395304 4.216839 5.149949 12.536250 11.953179 11.926456 0.000000 7.451828 9.690235 3.345816 9.634973 2.642247 10.719877 7.276658 6.590583 8.659894 5.237735 9.358086 6.800089 4.592687 5.503066 8.892467 4.932073 10.868721 12.160721 2.146340 1.099060 7.605771 5.380626 4.426459 4.559030 5.953840 12.965654 12.217301 12.442081 1.802136 0.000000 7.406978 9.072514 2.630513 9.705687 3.188462 10.384824 6.751694 6.322501 8.179934 5.021249 9.067851 6.010142 4.004130 4.617513 8.814377 5.118087 10.364379 11.573608 2.155133 1.103419 6.688992 4.236587 4.536137 5.095336 6.173407 12.459854 11.643469 11.707515 1.776374 1.803588 0.000000 C14H11NO5 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 0 262.15349999999984 AuxInfo=1/0/N:16,18,20,12,14,10,17,19,7,13,11,8,9,15,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:31OOOO1O1N2C3C3C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s8;s6s9;s7;s3s10;s12s13;s1s4s11;s10;s2s6;s17;s3s5;s19;s12;s14;s16;s16;s16;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8196782 0.1773958 0.1512311 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 53103 LenC2= 8678 LenP2D= 28246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.43D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 212 212 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -969.373398433031 -969.033875151609 0.339523281422 -969.583553051150 -0.549677899541 -969.620709464097 -0.037156412946 -969.753685781265 -0.132976317168 -969.774176954449 -0.020491173184 -969.778986335961 -0.004809381512 -969.779502381967 -0.000516046005 -969.779576988566 -0.000074606600 -969.779588017536 -0.000011028969 -969.779538558191 0.000049459345 -969.779538107077 0.000000451114 -969.779538885072 -0.000000777995 -969.779538989406 -0.000000104334 -969.779539063002 -0.000000073597 -969.779539066531 -0.000000003528 -969.779539066989 -0.000000000458 -969.779539067044 -0.000000000055 -969.779539067062 -0.000000000019 -969.779539067 19 9.654439623052e+02 -5.213051052071e+03 1.804136037930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921964. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 6.74D+02 1.99D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 2.03D+02 2.00D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 1.17D+00 1.32D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 6.51D-04 2.51D-03. 79 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 1.51D-07 3.94D-05. 20 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 1.51D-11 6.43D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 3.32D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.151 5.145 183.160 7.995 3.995 92.285 496.048 53.777 431.888 26.414 22.444 169.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2300.400S Sun Dec 3 17:54:27 2017 -18.86238 -18.82842 -18.82826 -18.78343 -18.77112 -14.03443 -10.05330 -10.04651 -10.02029 -10.00610 -10.00038 -9.99132 -9.96981 -9.95734 -9.94668 -9.93920 -9.93311 -9.92947 -9.92449 -9.89944 -1.06003 -1.02994 -1.01808 -0.96071 -0.95950 -0.88265 -0.81572 -0.77593 -0.73125 -0.72388 -0.70285 -0.68573 -0.64576 -0.62365 -0.60614 -0.58317 -0.56516 -0.53860 -0.51529 -0.50126 -0.47277 -0.46741 -0.45690 -0.45501 -0.43386 -0.42398 -0.41712 -0.41463 -0.40247 -0.39719 -0.39161 -0.38920 -0.38394 -0.38235 -0.37679 -0.36520 -0.35952 -0.35633 -0.35265 -0.34451 -0.33794 -0.31400 -0.31253 -0.30354 -0.28966 -0.27427 -0.26018 -0.24917 -0.24496 -0.23197 -0.21909 -0.10638 -0.07171 -0.06577 -0.05438 -0.03575 0.02486 0.03588 0.04538 0.05805 0.07267 0.09170 0.09749 0.09968 0.10360 0.10681 0.12235 0.12416 0.12803 0.13407 0.14198 0.14589 0.15620 0.15856 0.15999 0.16443 0.17195 0.17420 0.17792 0.18575 0.20517 0.21166 0.21768 0.22370 0.23060 0.24104 0.24821 0.24899 0.25567 0.25925 0.26462 0.26560 0.27350 0.27703 0.28181 0.28868 0.30290 0.31043 0.31641 0.32924 0.34369 0.34558 0.35273 0.35585 0.35687 0.36732 0.37075 0.37608 0.38117 0.39237 0.40044 0.41011 0.42008 0.43506 0.44229 0.44500 0.45899 0.47224 0.47916 0.48511 0.49515 0.50301 0.51268 0.53492 0.53702 0.54475 0.57053 0.60084 0.60604 0.60900 0.61199 0.62946 0.63600 0.65938 0.68494 0.69843 0.72771 0.73593 0.73970 0.76047 0.77048 0.78057 0.81095 0.82569 0.84697 0.85784 0.86119 0.87012 0.87414 0.88948 0.90774 0.91952 0.92631 0.94932 0.96096 0.97593 0.99708 1.00524 1.03812 1.03988 1.04444 1.06867 1.08297 1.08675 1.09847 1.12287 1.14174 1.15369 1.17646 1.20921 1.21409 1.25685 1.27576 1.28084 1.31122 1.40464 1.43324 1.65426 1.66825 1.69290 1.74171 1.76778 22.26399 22.35645 22.39962 22.45991 22.50259 22.55597 22.57426 22.59260 22.59886 22.62482 22.63745 22.70084 22.71130 22.78497 31.50538 41.48566 41.50019 41.51431 41.53434 41.54788 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O 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 -0.276720 -0.244682 -0.294969 -0.160283 -0.203361 -0.031871 0.274591 0.060780 0.209415 0.204776 -0.141740 -0.389585 0.275679 -0.385791 0.123653 -0.797936 0.207890 -0.760879 0.251460 -0.742578 0.264468 0.257170 0.225943 0.271373 0.272209 0.267433 0.252293 0.251726 0.253974 0.251532 0.254031 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 O O O O O N C C C C C C C C C C C C C C -0.276720 -0.244682 -0.294969 -0.160283 -0.203361 -0.031871 0.274591 0.060780 0.209415 0.204776 -0.141740 -0.125117 0.275679 -0.128622 0.123653 -0.028411 0.207890 0.010573 0.251460 0.016959 0.00000 -8.61304048e-01 -2.39402340e+00 -6.17874889e-01 2.93150994e+02 5.14509203e+00 1.83160463e+02 7.99488998e+00 3.99536085e+00 9.22852630e+01 -6.7578 -2.3847 -1.7533 -0.0006 -0.0003 0.0008 37.7736 48.6533 56.4538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7688 48.6485 56.4494 74.2782 82.5166 98.0190 109.1274 143.2908 151.9570 155.6798 168.2560 191.0290 241.6490 266.2365 286.0872 301.5068 309.5611 342.8885 377.7833 384.0767 423.6311 461.0727 511.4014 528.5464 542.7946 554.4046 581.5683 594.4850 622.9625 636.0017 644.3441 673.1955 690.2284 725.3549 740.8077 764.5344 793.5766 815.0441 824.6641 844.3163 892.5935 936.8297 958.1108 987.2031 991.7090 1040.0680 1047.0067 1047.6844 1050.7366 1066.4545 1105.4860 1156.5121 1167.8421 1190.4365 1201.9559 1224.1126 1293.4476 1359.9774 1384.9004 1391.2683 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