Gaussian 09 GINC-KIMIK2077 CBGUSER 000215289 EM64L-G09RevD.01 24-Nov-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 226.16599999999988 0 1 AuxInfo=1/0/N:14,18,16,17,13,15,11,12,8,10,7,5,6,4,9,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s5;s1s2s3;s6;s7;s7;s8;s3;s10s13;s11;s12;s16s17;s4;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11788.inp" -scrdir="/scratch/" chk=000215289.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 000215289 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 14 12 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 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 4 5 5 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 4 9 9 6 9 14 5 7 19 6 8 10 11 12 13 20 15 21 16 22 17 23 15 24 25 26 27 28 18 29 18 30 31 1.4648 1.3769 1.2087 1.4219 1.4165 1.4843 1.5008 1.5154 1.1208 1.4158 1.3976 1.4079 1.4001 1.404 1.3968 1.091 1.3951 1.087 1.3988 1.0896 1.3961 1.0933 1.3993 1.0878 1.103 1.1028 1.1091 1.0909 1.3977 1.0887 1.3993 1.0891 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 9 1 1 1 5 5 7 4 4 6 3 3 5 4 4 11 5 5 13 1 1 2 6 6 15 7 7 16 7 7 17 8 8 15 3 3 3 25 25 26 10 10 13 11 11 18 12 12 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 9 14 14 5 7 19 7 19 19 6 8 8 5 10 10 11 12 12 13 20 20 2 3 3 15 21 21 16 22 22 17 23 23 15 24 24 25 26 27 26 27 27 13 28 28 18 29 29 18 30 30 17 31 31 120.5569 121.624 120.4909 117.3711 110.3584 107.973 99.6363 114.8221 112.3937 110.5176 119.1742 121.2615 119.5603 117.8447 122.1494 120.0005 121.7489 118.4855 119.7443 120.3759 119.7641 119.8588 118.4629 116.9646 124.5265 119.3538 120.9524 119.6923 119.9483 120.5571 119.4932 120.1197 119.552 120.3233 119.8361 120.0636 120.1003 111.3146 110.2506 109.9154 109.6368 107.6567 107.9729 120.8435 119.4209 119.7343 120.2469 119.7402 120.0125 120.0729 119.8579 120.0692 119.8667 120.1105 120.0226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 9 9 9 4 4 9 9 14 14 6 6 14 14 6 6 6 9 9 9 1 1 7 7 19 19 1 1 5 5 19 19 4 4 8 8 4 4 6 6 3 3 5 5 4 4 12 12 4 4 11 11 5 5 20 20 6 6 21 21 7 7 22 22 7 7 23 23 8 8 24 24 11 11 29 29 12 12 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 4 4 4 9 9 6 6 6 6 9 9 9 9 14 14 14 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 5 7 19 2 3 5 10 5 10 1 2 1 2 25 26 27 25 26 27 6 8 6 8 6 8 11 12 11 12 11 12 3 10 3 10 13 20 13 20 15 21 15 21 16 22 16 22 17 23 17 23 15 24 15 24 13 28 13 28 18 29 18 29 18 30 18 30 10 28 10 28 17 31 17 31 16 31 16 31 -42.0834 84.1529 -160.4539 -158.3926 23.9599 -17.5998 161.5539 170.8411 -10.0052 7.8166 -169.6731 179.6277 2.138 65.2425 -56.6581 -175.571 -106.6662 131.4332 12.5202 30.8359 -149.8949 -91.4578 87.8113 141.079 -39.6518 -149.3416 32.3433 -25.7678 155.9171 102.6413 -75.6738 -3.5305 177.2969 177.1877 -1.9849 -177.5836 2.0126 1.6828 -178.721 -178.2416 1.3005 0.8943 -179.5636 -177.9831 2.4552 0.3112 -179.2505 178.2902 -2.5167 -0.0596 179.1335 -0.2936 179.7596 -179.8894 0.1638 0.5091 -179.9032 -179.0389 0.5489 -0.2615 179.9563 179.3049 -0.4772 -0.2433 179.6886 -179.4301 0.5018 -0.8196 179.5939 179.1272 -0.4593 -0.0414 -179.898 179.7402 -0.1164 0.2938 -179.8494 -179.6379 0.2189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 186 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= 9045 NPrTT= 46777 LenC2= 8349 LenP2D= 28003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.00D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00419 0.00815 0.01186 0.01461 0.01477 0.01602 0.01663 0.01813 0.02064 0.02076 0.02082 0.02095 0.02101 0.02107 0.02113 0.02114 0.02118 0.02122 0.02124 0.02129 0.02139 0.02158 0.05371 0.05787 0.06824 0.07181 0.07556 0.08884 0.15647 0.15897 0.15986 0.15996 0.15999 0.16000 0.16000 0.16001 0.16004 0.16031 0.16083 0.16137 0.17550 0.19214 0.21952 0.22008 0.22022 0.22611 0.23268 0.23677 0.23751 0.24303 0.24896 0.25262 0.27324 0.30449 0.31633 0.31802 0.32743 0.33313 0.33376 0.33528 0.34421 0.34716 0.34760 0.34926 0.34961 0.34978 0.35050 0.35157 0.35253 0.35878 0.39793 0.40296 0.41590 0.41642 0.42118 0.42852 0.44250 0.45101 0.45475 0.45877 0.45915 0.46159 0.46356 0.47482 0.48099 0.82376 RFO step: Lambda=-3.16796199D-08. 1 2 0.00067420 0.00000027 0.00000027 0.00000014 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.84762 2.65444 2.36207 2.69295 2.66445 2.78880 2.85333 2.90233 2.08630 2.68644 2.65983 2.67869 2.67520 2.68210 2.67274 2.07224 2.66884 2.06604 2.67245 2.06976 2.66626 2.07010 2.67023 2.06832 2.09084 2.08519 2.07699 2.07022 2.66955 2.07083 2.67465 2.07043 2.07071 2.04655 2.12845 2.09504 2.04398 1.90063 1.90873 1.78001 2.01184 1.93414 1.91403 2.03853 2.15065 2.09352 2.06531 2.12902 2.08881 2.12544 2.07530 2.08178 2.10447 2.08151 2.09704 2.09664 2.02305 2.16241 2.08970 2.10569 2.08768 2.09996 2.09313 2.09009 2.10020 2.08153 2.10116 2.08216 2.09917 2.10185 1.94481 1.91848 1.88459 1.90967 1.88949 1.91635 2.10690 2.08172 2.09448 2.09845 2.08934 2.09540 2.09825 2.08933 2.09559 2.08771 2.09816 2.09731 -0.89297 1.31953 -2.93807 -2.70738 0.48220 -0.39137 2.74082 2.94529 -0.20570 0.18567 -2.90591 3.13761 0.04603 1.18103 -0.93906 -3.02928 -1.77472 2.38837 0.29815 0.67075 -2.50445 -1.48135 1.62664 2.61521 -0.55999 -2.46506 0.71622 -0.31726 2.86402 1.87973 -1.22217 -0.08446 3.06632 3.08958 -0.04283 -3.07034 0.05199 0.03663 -3.12422 -3.11345 0.01158 0.01861 -3.13954 -3.10024 0.04466 0.00152 -3.13676 3.10568 -0.06199 0.00277 3.11828 -0.00599 3.13229 -3.12815 0.01013 0.01208 3.13977 -3.11313 0.01456 -0.00226 -3.14005 3.13602 -0.00177 -0.00633 3.13326 -3.12155 0.01804 -0.01852 3.13708 3.12639 -0.00119 -0.00128 -3.13891 3.13650 -0.00113 0.00556 -3.13999 -3.13402 0.00362 0.00003 -0.00008 0.00006 0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00027 0.00014 0.00003 -0.00013 0.00007 -0.00010 0.00006 -0.00001 0.00006 -0.00001 -0.00005 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00008 0.00006 -0.00012 0.00008 0.00009 -0.00008 -0.00002 -0.00008 0.00014 -0.00005 0.00002 -0.00002 0.00000 -0.00006 0.00005 0.00001 0.00007 -0.00005 -0.00001 -0.00002 -0.00002 0.00004 -0.00008 0.00014 -0.00007 -0.00004 0.00008 -0.00004 0.00000 0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00000 0.00004 -0.00004 -0.00013 0.00000 -0.00009 0.00008 0.00009 0.00004 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00040 0.00032 0.00022 -0.00050 -0.00042 0.00047 0.00048 0.00035 0.00036 -0.00001 0.00008 0.00009 0.00017 -0.00103 -0.00105 -0.00105 -0.00114 -0.00116 -0.00117 0.00004 -0.00016 0.00013 -0.00007 0.00014 -0.00006 0.00058 0.00040 0.00058 0.00040 0.00066 0.00049 -0.00046 -0.00046 -0.00026 -0.00027 0.00030 0.00022 0.00009 0.00001 0.00021 0.00036 0.00022 0.00036 -0.00019 -0.00030 -0.00001 -0.00012 0.00018 0.00019 0.00001 0.00002 0.00013 0.00013 0.00021 0.00021 0.00000 0.00003 -0.00014 -0.00012 -0.00001 -0.00003 0.00011 0.00008 0.00001 0.00002 0.00000 0.00001 -0.00018 -0.00020 -0.00018 -0.00020 0.00003 0.00001 0.00005 0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00011 -0.00005 -0.00001 0.00003 0.00008 0.00004 -0.00001 -0.00002 0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00005 0.00001 0.00009 0.00002 0.00006 -0.00001 -0.00007 -0.00011 -0.00003 -0.00008 -0.00006 -0.00009 -0.00008 -0.00010 -0.00012 -0.00012 0.00000 -0.00003 0.00002 -0.00001 -0.00004 -0.00006 0.00014 0.00030 0.00012 0.00028 0.00019 0.00035 -0.00006 0.00001 -0.00004 0.00003 0.00009 -0.00003 0.00007 -0.00005 0.00004 0.00010 -0.00003 0.00003 -0.00003 0.00002 -0.00019 -0.00014 0.00003 -0.00002 0.00018 0.00013 -0.00017 -0.00009 -0.00005 0.00003 -0.00008 0.00008 -0.00013 0.00003 0.00009 0.00009 0.00004 0.00004 -0.00007 -0.00009 -0.00002 -0.00004 0.00017 0.00001 0.00009 -0.00007 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00013 -0.00033 0.00014 0.00006 -0.00005 0.00011 -0.00011 0.00004 0.00000 0.00011 -0.00002 -0.00004 -0.00003 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00006 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00011 0.00008 -0.00013 0.00008 0.00009 -0.00010 -0.00006 -0.00007 0.00017 -0.00003 0.00003 -0.00003 -0.00001 -0.00006 0.00008 -0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00013 -0.00008 -0.00001 0.00010 -0.00009 0.00000 0.00005 -0.00005 0.00003 0.00003 -0.00006 0.00000 0.00004 -0.00004 -0.00011 0.00003 -0.00008 0.00008 0.00006 0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00042 0.00032 0.00022 -0.00045 -0.00041 0.00056 0.00049 0.00041 0.00034 -0.00007 -0.00003 0.00005 0.00009 -0.00109 -0.00114 -0.00114 -0.00124 -0.00128 -0.00128 0.00004 -0.00019 0.00015 -0.00008 0.00011 -0.00012 0.00072 0.00070 0.00070 0.00069 0.00085 0.00084 -0.00052 -0.00046 -0.00030 -0.00023 0.00040 0.00020 0.00016 -0.00004 0.00026 0.00046 0.00019 0.00039 -0.00022 -0.00028 -0.00020 -0.00026 0.00020 0.00017 0.00018 0.00015 -0.00004 0.00004 0.00016 0.00024 -0.00007 0.00011 -0.00028 -0.00009 0.00008 0.00006 0.00015 0.00013 -0.00006 -0.00007 -0.00002 -0.00004 0.00000 -0.00019 -0.00009 -0.00027 0.00005 0.00002 0.00007 0.00005 -0.00006 -0.00004 -0.00005 -0.00002 2.84775 2.65411 2.36220 2.69301 2.66440 2.78892 2.85322 2.90237 2.08629 2.68655 2.65982 2.67865 2.67517 2.68211 2.67275 2.07222 2.66889 2.06601 2.67245 2.06976 2.66625 2.07010 2.67017 2.06831 2.09080 2.08520 2.07698 2.07022 2.66955 2.07082 2.67465 2.07042 2.07071 2.04666 2.12853 2.09491 2.04406 1.90071 1.90863 1.77996 2.01177 1.93431 1.91400 2.03856 2.15062 2.09351 2.06525 2.12910 2.08880 2.12547 2.07527 2.08177 2.10447 2.08150 2.09705 2.09659 2.02318 2.16233 2.08969 2.10579 2.08759 2.09996 2.09318 2.09005 2.10023 2.08156 2.10110 2.08215 2.09921 2.10182 1.94470 1.91851 1.88451 1.90975 1.88955 1.91638 2.10693 2.08172 2.09445 2.09845 2.08934 2.09539 2.09823 2.08936 2.09560 2.08772 2.09816 2.09730 -0.89256 1.31985 -2.93785 -2.70783 0.48180 -0.39081 2.74131 2.94570 -0.20536 0.18560 -2.90594 3.13767 0.04612 1.17994 -0.94020 -3.03042 -1.77596 2.38709 0.29687 0.67079 -2.50464 -1.48120 1.62656 2.61532 -0.56011 -2.46434 0.71692 -0.31655 2.86471 1.88059 -1.22134 -0.08498 3.06586 3.08928 -0.04307 -3.06994 0.05219 0.03679 -3.12426 -3.11320 0.01204 0.01880 -3.13914 -3.10046 0.04438 0.00132 -3.13702 3.10589 -0.06182 0.00295 3.11843 -0.00603 3.13233 -3.12799 0.01037 0.01201 3.13988 -3.11340 0.01447 -0.00218 -3.13999 3.13617 -0.00164 -0.00639 3.13318 -3.12157 0.01800 -0.01852 3.13689 3.12631 -0.00146 -0.00123 -3.13889 3.13657 -0.00109 0.00550 -3.14003 -3.13406 0.00359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000011 0.002481 0.000674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.872214e-08 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 3 3 3 4 4 4 5 5 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 4 9 9 6 9 14 5 7 19 6 8 10 11 12 13 20 15 21 16 22 17 23 15 24 25 26 27 28 18 29 18 30 31 1.5069 1.4047 1.25 1.425 1.41 1.4758 1.5099 1.5358 1.104 1.4216 1.4075 1.4175 1.4157 1.4193 1.4144 1.0966 1.4123 1.0933 1.4142 1.0953 1.4109 1.0955 1.413 1.0945 1.1064 1.1034 1.0991 1.0955 1.4127 1.0958 1.4154 1.0956 1.0958 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 6 9 1 1 1 5 5 7 4 4 6 3 3 5 4 4 11 5 5 13 1 1 2 6 6 15 7 7 16 7 7 17 8 8 15 3 3 3 25 25 26 10 10 13 11 11 18 12 12 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 9 14 14 5 7 19 7 19 19 6 8 8 5 10 10 11 12 12 13 20 20 2 3 3 15 21 21 16 22 22 17 23 23 15 24 24 25 26 27 26 27 27 13 28 28 18 29 29 18 30 30 17 31 31 117.2589 121.9512 120.0368 117.1115 108.8981 109.3622 101.9873 115.2702 110.8182 109.666 116.7992 123.2231 119.9498 118.3337 121.9839 119.6802 121.7785 118.9058 119.2772 120.5772 119.2619 120.1517 120.1288 115.9125 123.8969 119.731 120.6473 119.615 120.3188 119.9274 119.7536 120.3326 119.263 120.3873 119.2988 120.2736 120.4274 111.4296 109.9211 107.9793 109.4161 108.2597 109.7988 120.7165 119.2739 120.0048 120.2321 119.7102 120.0573 120.2211 119.71 120.0687 119.6171 120.2155 120.167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 9 9 9 4 4 9 9 14 14 6 6 14 14 6 6 6 9 9 9 1 1 7 7 19 19 1 1 5 5 19 19 4 4 8 8 4 4 6 6 3 3 5 5 4 4 12 12 4 4 11 11 5 5 20 20 6 6 21 21 7 7 22 22 7 7 23 23 8 8 24 24 11 11 29 29 12 12 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 4 4 4 9 9 6 6 6 6 9 9 9 9 14 14 14 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 5 7 19 2 3 5 10 5 10 1 2 1 2 25 26 27 25 26 27 6 8 6 8 6 8 11 12 11 12 11 12 3 10 3 10 13 20 13 20 15 21 15 21 16 22 16 22 17 23 17 23 15 24 15 24 13 28 13 28 18 29 18 29 18 30 18 30 10 28 10 28 17 31 17 31 16 31 16 -51.1637 75.6033 -168.3389 -155.1214 27.6283 -22.4239 157.0374 168.7528 -11.7859 10.6383 -166.4964 179.772 2.6372 67.6681 -53.8042 -173.5651 -101.6841 136.8436 17.0827 38.4313 -143.4942 -84.8751 93.1995 149.8406 -32.0849 -141.2376 41.0363 -18.1774 164.0964 107.7008 -70.0253 -4.839 175.687 177.02 -2.4541 -175.9176 2.9789 2.0988 -179.0047 -178.3878 0.6635 1.0664 -179.8823 -177.6309 2.5591 0.0871 -179.723 177.9425 -3.5518 0.1586 178.6642 -0.3431 179.4671 -179.2298 0.5804 0.6921 179.8954 -178.3691 0.8342 -0.1296 -179.9118 179.6808 -0.1014 -0.3629 179.5223 -178.8516 1.0336 -1.0609 179.7416 179.1292 -0.0683 -0.0733 -179.8463 179.7082 -0.0648 0.3188 -179.9081 -179.566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:14,18,16,17,13,15,11,12,8,10,7,5,6,4,9,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s5;s1s2s3;s6;s7;s7;s8;s3;s10s13;s11;s12;s16s17;s4;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.223307 0.000000 2.381360 2.325576 0.000000 1.464821 3.534105 2.813072 0.000000 2.434685 4.058539 2.430322 1.500796 0.000000 2.791348 3.596644 1.421851 2.515601 1.415755 0.000000 2.410818 4.051145 3.521088 1.515398 2.541325 3.390986 0.000000 3.692691 5.439275 3.712281 2.526402 1.397612 2.431048 3.374306 0.000000 1.376860 1.208727 1.416488 2.468230 2.851110 2.477940 3.172526 4.235012 0.000000 4.177815 4.764478 2.476755 3.811257 2.445369 1.407904 4.618352 2.809533 3.754130 0.000000 3.677646 5.175599 4.186719 2.547446 2.942576 3.759316 1.400076 3.359395 4.234972 4.689467 0.000000 2.740919 3.967058 4.206381 2.509375 3.791009 4.469396 1.403962 4.730782 3.462976 5.782317 2.425235 0.000000 4.815954 6.264145 4.223430 3.807572 2.424620 2.802743 4.597742 1.396821 5.079079 2.430168 4.370084 5.977958 0.000000 3.727572 2.802936 1.484349 4.281644 3.795940 2.523235 4.814181 4.951542 2.478516 2.933408 5.335464 5.362167 5.168589 0.000000 5.002733 5.977273 3.737261 4.299798 2.799732 2.419499 5.098597 2.419476 4.879745 1.395054 4.932300 6.412765 1.399261 4.327017 0.000000 4.784562 6.038450 5.284936 3.825823 4.327180 5.020628 2.423265 4.703007 5.263208 5.892570 1.398798 2.794946 5.620583 6.271131 6.143120 0.000000 4.108193 5.039771 5.297033 3.800146 4.940997 5.568568 2.426360 5.760724 4.662700 6.790143 2.799152 1.396065 6.941377 6.289589 7.380431 2.420668 0.000000 4.959367 5.983679 5.763504 4.316386 5.159012 5.801766 2.801805 5.751134 5.443616 6.840368 2.424831 2.421783 6.792339 6.700522 7.267306 1.397683 1.399344 0.000000 1.987822 4.211051 3.767620 1.120765 2.188632 3.383566 2.177867 2.762868 3.260324 4.577747 3.172057 2.937463 4.128073 5.249247 4.860247 4.381770 4.216007 4.803772 0.000000 4.054422 6.046086 4.585810 2.738968 2.158084 3.420883 3.438692 1.090950 4.869764 3.900467 3.380800 4.733179 2.158386 5.914278 3.407995 4.641394 5.701009 5.664274 2.595261 0.000000 4.824235 4.941214 2.737199 4.689935 3.437004 2.176695 5.434769 3.896415 4.117697 1.087000 5.521204 6.490129 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85933 0.94817 0.87776 1.21802 1.04347 1.18889 0.39049 0.19291 0.36996 1.13244 0.85923 0.97323 0.82772 1.18108 1.06452 1.16975 0.40246 0.19952 0.40299 1.15913 0.83110 0.81352 0.73477 1.07766 0.95740 1.05967 0.29037 0.08318 0.25022 1.17437 0.81384 0.73743 0.68417 0.90590 0.71756 0.95720 0.03332 0.10474 0.20928 1.17425 0.81390 0.75006 0.37112 0.87001 0.92896 0.83895 -0.07629 -0.06711 0.05742 1.17435 0.81385 0.75990 0.35246 0.91372 0.81704 0.85772 -0.04638 -0.03505 0.11695 1.17436 0.81391 0.75752 0.36941 0.86987 0.88899 0.84929 -0.01918 -0.05371 -0.02636 1.17434 0.81401 0.75184 0.54146 0.88894 0.92208 0.82414 0.18305 0.07314 0.23413 1.17439 0.81431 0.79267 0.13972 0.82165 0.87733 0.81610 0.14095 0.05821 0.16843 1.17429 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-6.3653 10.3212 -7.2549 -3.0662 1.9337 4.1572 -6.3653 3.9372 -43.0776 -13.3277 -2.7220 25.0239 -39.7377 7.7504 -1.0650 -21.7054 9.7311 -2993.6753 -1834.9132 -614.9095 -62.9408 45.4942 -60.3340 -138.0341 62.4609 -78.9428 -765.1587 -606.7834 -408.5672 13.0180 48.6490 -70.0783 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 0 226.16599999999988 AuxInfo=1/0/N:14,18,16,17,13,15,11,12,8,10,7,5,6,4,9,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s5;s1s2s3;s6;s7;s7;s8;s3;s10s13;s11;s12;s16s17;s4;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301756 0.000000 2.385807 2.348649 0.000000 1.506896 3.605738 2.782446 0.000000 2.454478 4.135050 2.444317 1.509920 0.000000 2.787899 3.628303 1.425048 2.497275 1.421604 0.000000 2.482772 4.059055 3.398007 1.535847 2.572662 3.331775 0.000000 3.712922 5.518038 3.736248 2.567065 1.407522 2.449486 3.481713 0.000000 1.404669 1.249953 1.409965 2.486517 2.885923 2.478984 3.135548 4.273577 0.000000 4.174147 4.777319 2.485961 3.808823 2.454769 1.417503 4.577058 2.826700 3.750187 0.000000 3.724424 5.083788 3.935770 2.579333 2.958280 3.605767 1.415653 3.524392 4.114593 4.543897 0.000000 2.882128 4.089068 4.203120 2.545703 3.858491 4.499457 1.419308 4.829602 3.536595 5.823107 2.446159 0.000000 4.842332 6.336012 4.261222 3.856726 2.450893 2.837115 4.691033 1.414352 5.120123 2.455580 4.485617 6.084614 0.000000 3.729814 2.793804 1.475772 4.234531 3.793500 2.512778 4.636943 4.958334 2.462201 2.926638 4.974295 5.316561 5.187394 0.000000 5.017254 6.018221 3.765776 4.328784 2.821924 2.447346 5.126568 2.439885 4.900646 1.412290 4.907776 6.491996 1.413025 4.336683 0.000000 4.863673 5.950370 5.048315 3.874796 4.366796 4.894678 2.454651 4.880213 5.161724 5.761092 1.414199 2.823701 5.755089 5.889579 6.133584 0.000000 4.250247 5.122180 5.254589 3.850251 5.017488 5.581617 2.455155 5.890149 4.709551 6.811189 2.824210 1.410926 7.069941 6.175974 7.458240 2.444407 0.000000 5.079615 5.971483 5.620886 4.375067 5.227239 5.751591 2.840122 5.915597 5.414807 6.790460 2.450995 2.450361 6.935081 6.437123 7.309989 1.412666 1.415363 0.000000 2.044665 4.336748 3.774933 1.104020 2.164167 3.377499 2.172315 2.745872 3.321004 4.583968 3.213702 2.909986 4.139718 5.246847 4.877517 4.429047 4.212931 4.834309 0.000000 4.076784 6.134571 4.608278 2.788301 2.166218 3.439271 3.596221 1.096580 4.912712 3.923248 3.670206 4.840318 2.181957 5.920755 3.436861 4.939661 5.860467 5.905656 2.563982 0.000000 4.815210 4.925301 2.742802 4.682737 3.450973 2.187375 5.365516 3.919832 4.099517 1.093301 5.317164 6.516956 3.440850 2.594517 2.171618 6.428117 7.446259 7.413363 5.528395 5.016402 0.000000 4.070571 5.476770 3.883911 2.794185 2.588564 3.203878 2.179633 2.848102 4.381816 3.867728 1.095268 3.440819 3.586216 4.880915 4.020051 2.176453 3.919456 3.440743 3.433735 3.116876 4.692381 0.000000 2.564475 3.688848 4.332190 2.725962 4.182485 4.792495 2.175883 5.233616 3.344664 6.190042 3.435789 1.095452 6.539021 5.463106 6.932592 3.918985 2.180456 3.445054 2.906099 5.230429 6.855435 4.342423 0.000000 5.812338 7.405487 5.355533 4.744338 3.441885 3.931597 5.526192 2.181546 6.184738 3.447542 5.216662 6.915393 1.094507 6.257924 2.181992 6.405008 7.848415 7.632653 4.862109 2.516947 4.343560 4.267054 7.396334 0.000000 4.299402 3.337104 2.143646 4.877152 4.247325 2.888337 5.515633 5.272954 3.085902 2.938697 5.885314 6.255426 5.307015 1.106427 4.303076 6.889038 7.202372 7.492359 5.798634 6.285759 2.354116 5.677384 6.319828 6.332878 0.000000 4.431721 3.712456 2.122537 4.633262 4.052643 2.768771 4.791755 5.080672 3.282138 2.885586 4.811893 5.560924 5.154134 1.103437 4.209242 5.591838 6.242638 6.262501 5.701520 6.070699 2.438571 4.613305 5.903657 6.179025 1.803733 0.000000 3.881139 2.318869 2.094578 4.643233 4.525178 3.401555 4.891895 5.802259 2.489869 4.002181 5.364836 5.286483 6.179900 1.099096 5.408635 6.132340 6.058444 6.451182 5.640659 6.689501 3.685687 5.475390 5.315993 7.264198 1.787244 1.801990 0.000000 6.074133 6.921435 4.651080 5.423741 3.917411 3.436341 6.179198 3.435116 5.863322 2.169750 5.856107 7.549055 2.178303 4.976902 1.095514 7.004140 8.466833 8.234137 5.959312 4.346403 2.488300 4.908472 8.012335 2.515175 4.791559 4.738665 6.074499 0.000000 5.820585 6.849876 5.724601 4.753513 4.994764 5.444796 3.444527 5.315964 6.032380 6.094726 2.176453 3.919526 5.987192 6.436042 6.332090 1.095835 3.439272 2.178809 5.311911 5.388564 6.715769 2.500860 5.014778 6.528574 7.411010 5.970451 6.753000 7.085277 0.000000 4.892542 5.531956 6.045034 4.718297 5.984137 6.514660 3.445324 6.900111 5.333423 7.785863 3.919812 2.173335 8.114317 6.895863 8.492045 3.438720 1.095625 2.181187 4.990371 6.836302 8.379378 5.015052 2.508123 8.900589 7.922119 7.023267 6.631970 9.510221 4.347095 0.000000 6.139146 6.882050 6.605646 5.470756 6.294850 6.772718 3.935896 6.937907 6.414436 7.754087 3.444622 3.443232 7.904204 7.309527 8.259772 2.180455 2.182365 1.095775 5.906135 6.903771 8.328232 4.345957 4.351146 8.559763 8.387864 7.056387 7.262301 9.139976 2.512985 2.514967 0.000000 0.6035580 0.3679928 0.2819561 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 202 202 202 202 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 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= 9045 NPrTT= 46777 LenC2= 8354 LenP2D= 27993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.36D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -783.260279614079 -783.175285590617 0.084994023462 -783.473467225010 -0.298181634393 -783.506346974220 -0.032879749211 -783.576416388195 -0.070069413975 -783.581647848632 -0.005231460437 -783.582177194679 -0.000529346047 -783.582229220752 -0.000052026073 -783.582234879422 -0.000005658670 -783.582427585367 -0.000192705945 -783.582428079807 -0.000000494440 -783.582428031244 0.000000048564 -783.582428409252 -0.000000378009 -783.582428430041 -0.000000020789 -783.582428431159 -0.000000001118 -783.582428431323 -0.000000000164 -783.582428431372 -0.000000000049 -783.582428431 17 7.804318921646e+02 -4.364766568543e+03 1.531053386139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.77122590e-01 -1.43698139e+00 -9.69044520e-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 7 6 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 1 1 -0.002006641 0.002689106 0.014521758 -0.002800998 0.064458649 0.000736915 -0.000073354 0.006210432 -0.003058063 0.002192980 -0.005628197 0.012533327 -0.000397692 -0.002697219 0.005052090 0.005029533 0.009511895 0.002156222 -0.002606639 -0.002019403 0.002387538 0.004400218 -0.001188444 0.004158567 -0.008147015 -0.043870123 -0.012952367 -0.001407395 0.007016409 -0.003001633 -0.004194386 -0.006793588 -0.002163163 0.000320544 0.007768460 0.007769973 -0.002881419 -0.011721935 0.000049477 0.004354886 0.003632627 0.001171417 -0.007645326 -0.007229288 -0.004605993 0.001723476 -0.006681456 -0.006714318 0.006055314 0.006928086 0.001435489 0.009100710 0.000184781 -0.006123700 -0.001707988 -0.004616425 -0.011049995 0.002727622 -0.001080466 0.002378830 -0.002536599 0.002731230 -0.001866972 -0.002505185 -0.002188075 -0.000263148 -0.000494280 0.000452335 0.000429274 -0.000534780 -0.004748403 0.000360678 -0.001876154 -0.000929041 0.000520019 -0.000396771 -0.002176636 -0.000306921 0.001057096 -0.006836220 0.003469171 -0.002585173 -0.001338265 -0.001297738 0.000876340 -0.003318301 -0.003535145 0.002852563 0.003311616 0.000698824 0.004106510 0.000165858 -0.002890411 0.064458649 0.009398931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -783.590726606713 -783.591046017459 -0.000319410746 -783.591044885768 0.000001131691 -783.591046964592 -0.000002078824 -783.591135347893 -0.000088383301 -783.591135534848 -0.000000186955 -783.591135739291 -0.000000204443 -783.591135878901 -0.000000139609 -783.591135923219 -0.000000044318 -783.591135924745 -0.000000001526 -783.591135924802 -0.000000000057 -783.591135924828 -0.000000000026 -783.591135925 12 7.797155028720e+02 -4.348674666467e+03 1.523435876641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 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 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 -18.801169 -18.747550 -14.058947 -10.048079 -9.981538 -9.968205 -9.936399 -9.930757 -9.923903 -9.923390 -9.922703 -9.922083 -9.917454 -9.912110 -9.911713 -9.911556 -9.910843 -9.908515 -1.010627 -0.934566 -0.884691 -0.795446 -0.781620 -0.728413 -0.695236 -0.690612 -0.678751 -0.661086 -0.628902 -0.588752 -0.563737 -0.550690 -0.543216 -0.515389 -0.492061 -0.476331 -0.462335 -0.440531 -0.435494 -0.419840 -0.412637 -0.407353 -0.401319 -0.394392 -0.388598 -0.378241 -0.375385 -0.363214 -0.355504 -0.347655 -0.341292 -0.328972 -0.323129 -0.314312 -0.309255 -0.290786 -0.276214 -0.254913 -0.240499 -0.233090 -0.230645 -0.225317 -0.201735 -0.058846 -0.056224 -0.047552 -0.040824 -0.007809 0.043912 0.069793 0.079480 0.089333 0.091296 0.093278 0.102411 0.114107 0.124078 0.126460 0.130094 0.136831 0.141737 0.146625 0.150472 0.159874 0.165716 0.170965 0.178315 0.189228 0.196441 0.206834 0.215207 0.218127 0.228882 0.231333 0.236200 0.244624 0.255889 0.260734 0.268590 0.283802 0.291297 0.294767 0.305717 0.307882 0.317393 0.321973 0.328295 0.343341 0.345131 0.346625 0.351478 0.353334 0.359245 0.363403 0.366096 0.373189 0.381807 0.394697 0.397532 0.403185 0.405219 0.409193 0.414286 0.423664 0.431146 0.435411 0.456946 0.464676 0.476475 0.485130 0.491987 0.499968 0.510076 0.531412 0.537504 0.550725 0.566070 0.587779 0.602352 0.606446 0.612200 0.622944 0.630003 0.646880 0.661529 0.679164 0.693201 0.702186 0.725748 0.742131 0.758952 0.773978 0.822140 0.825712 0.846945 0.890388 0.899774 0.903413 0.910003 0.925732 0.928060 0.953970 0.961676 0.993185 0.996320 1.005161 1.020840 1.043300 1.054022 1.078759 1.082959 1.102856 1.126393 1.131313 1.140825 1.176357 1.182752 1.197530 1.244145 1.275420 1.313532 1.351109 1.435508 1.462422 1.483100 1.531383 1.645966 1.747576 22.268698 22.376518 22.397110 22.526053 22.541058 22.546838 22.553631 22.575910 22.629512 22.655055 22.670772 22.680788 22.689351 22.770573 22.774212 31.518742 41.506727 41.558562 29.115549 29.117250 22.045495 15.958511 15.957437 15.954688 15.957101 15.952623 15.954902 15.954613 15.955529 15.954489 15.955876 15.955656 15.955400 15.955237 15.955876 15.954721 2.375761 2.682229 2.043613 1.585255 1.509511 1.629924 1.672671 1.606070 1.617510 1.631779 1.670957 1.724600 1.488690 1.467260 1.552902 1.473391 1.587527 1.138622 1.348107 1.305620 1.366843 1.329848 1.292793 1.272340 1.534957 1.291332 1.419917 1.243951 1.808483 1.426431 1.634931 1.373393 1.309481 1.166932 1.319320 1.470201 1.507419 1.891800 1.436591 2.237237 1.245459 1.814949 1.422359 1.620062 1.697771 1.695241 1.429272 1.504526 1.419866 2.203258 2.250112 1.697577 1.587389 1.492708 1.340835 1.447378 1.379408 1.285904 1.517032 1.327947 1.238373 1.227015 1.301712 1.444194 1.396439 1.331899 1.332328 1.853512 1.414070 1.619495 1.548188 1.403445 1.235230 1.147104 1.277694 1.304971 1.387267 1.421898 1.426436 1.375841 1.508779 1.520893 1.607162 1.516569 1.433159 1.721449 1.628741 1.985795 1.624294 1.846279 1.613776 1.878052 1.701471 1.720987 1.786796 1.766888 2.072085 1.814039 1.692697 1.704391 1.661657 1.799882 1.606653 2.145052 2.259201 2.063845 1.883942 2.200522 2.077417 2.169089 1.936914 2.169133 1.959252 2.139349 2.030746 1.918051 2.345767 1.947319 2.155752 2.152458 2.160174 2.625961 2.982429 2.636767 2.394328 2.010863 2.162574 2.388331 2.200213 2.635821 2.758770 2.405651 2.624931 2.274340 2.671028 2.655653 2.832599 2.983756 2.881795 2.840006 2.922377 2.875432 2.763929 2.805564 2.866441 2.935627 2.951947 2.937553 2.849573 3.034622 2.904905 2.615133 2.695342 2.874125 2.634457 2.805108 2.853597 2.946371 2.821740 2.610852 2.716476 2.738514 2.826119 2.771432 3.207292 2.944415 3.285110 3.841093 4.962834 5.237250 57.408318 57.405582 57.394983 57.409952 57.403144 57.401860 57.405168 57.405335 57.402601 57.393989 57.403748 57.396747 57.388395 57.383251 57.382336 80.072111 105.849124 105.841659 7.797155028720D+02 PT3427S 2017-11-24T03:24:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C 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 H H -0.221325 -0.212945 -0.257018 -0.337812 0.338719 0.275431 0.375894 -0.407144 0.196243 -0.368493 -0.392020 -0.341987 -0.262855 -0.649723 -0.232653 -0.241391 -0.239201 -0.239445 0.258170 0.254465 0.253434 0.257394 0.275847 0.236417 0.234132 0.237831 0.277876 0.232712 0.230645 0.235076 0.233727 0.00000 -9.96821 -9.93640 -9.93076 -9.92390 -9.92339 -9.92270 -9.92208 -9.91745 -9.91211 -9.91171 -9.91156 -9.91084 -9.90852 -1.01063 -0.93457 -0.88469 -0.79545 -0.78162 -0.72841 -0.69524 -0.69061 -0.67875 -0.66109 -0.62890 -0.58875 -0.56374 -0.55069 -0.54322 -0.51539 -0.49206 -0.47633 -0.46234 -0.44053 -0.43549 -0.41984 -0.41264 -0.40735 -0.40132 -0.39439 -0.38860 -0.37824 -0.37538 -0.36321 -0.35550 -0.34765 -0.34129 -0.32897 -0.32313 -0.31431 -0.30926 -0.29079 -0.27621 -0.25491 -0.24050 -0.23309 -0.23064 -0.22532 -0.20173 -0.05885 -0.05622 -0.04755 -0.04082 -0.00781 0.04391 0.06979 0.07948 0.08933 0.09130 0.09328 0.10241 0.11411 0.12408 0.12646 0.13009 0.13683 0.14174 0.14662 0.15047 0.15987 0.16572 0.17097 0.17831 0.18923 0.19644 0.20683 0.21521 0.21813 0.22888 0.23133 0.23620 0.24462 0.25589 0.26073 0.26859 0.28380 0.29130 0.29477 0.30572 0.30788 0.31739 0.32197 0.32829 0.34334 0.34513 0.34662 0.35148 0.35333 0.35924 0.36340 0.36610 0.37319 0.38181 0.39470 0.39753 0.40318 0.40522 0.40919 0.41429 0.42366 0.43115 0.43541 0.45695 0.46468 0.47647 0.48513 0.49199 0.49997 0.51008 0.53141 0.53750 0.55072 0.56607 0.58778 0.60235 0.60645 0.61220 0.62294 0.63000 0.64688 0.66153 0.67916 0.69320 0.70219 0.72575 0.74213 0.75895 0.77398 0.82214 0.82571 0.84694 0.89039 0.89977 0.90341 0.91000 0.92573 0.92806 0.95397 0.96168 0.99318 0.99632 1.00516 1.02084 1.04330 1.05402 1.07876 1.08296 1.10286 1.12639 1.13131 1.14082 1.17636 1.18275 1.19753 1.24415 1.27542 1.31353 1.35111 1.43551 1.46242 1.48310 1.53138 1.64597 1.74758 22.26870 22.37652 22.39711 22.52605 22.54106 22.54684 22.55363 22.57591 22.62951 22.65505 22.67077 22.68079 22.68935 22.77057 22.77421 31.51874 41.50673 41.55856 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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85925 0.95399 0.89517 1.21856 1.03462 1.15718 0.40306 0.21642 0.35660 1.13253 0.85916 0.97651 0.85059 1.16065 1.03114 1.18783 0.40959 0.21369 0.42213 1.15913 0.83109 0.81533 0.73057 1.09731 0.96055 1.03757 0.31573 0.09016 0.20995 1.17442 0.81381 0.73610 0.70760 0.89242 0.71675 0.95088 0.04275 0.11117 0.20666 1.17428 0.81390 0.74999 0.38116 0.86452 0.92076 0.83797 -0.07191 -0.06778 0.05272 1.17436 0.81387 0.75930 0.35617 0.90598 0.81420 0.86035 -0.05068 -0.03492 0.10062 1.17440 0.81396 0.75546 0.39831 0.86271 0.86317 0.85869 -0.02042 -0.00594 -0.06742 1.17438 0.81404 0.75126 0.56018 0.87705 0.91286 0.82742 0.18038 0.08167 0.23193 1.17447 0.81431 0.79282 0.16493 0.80696 0.86538 0.80315 0.13922 0.04887 0.17394 1.17433 0.81404 0.74774 0.55329 0.86679 0.92100 0.84429 0.17227 0.04266 0.22791 1.17439 0.81400 0.75182 0.56582 0.89937 0.85784 0.85580 0.13260 0.21872 0.10695 1.17439 0.81405 0.75316 0.55499 0.87304 0.85669 0.88274 0.04818 0.17715 0.20419 1.17439 0.81417 0.75199 0.53213 0.85941 0.93332 0.81967 0.06560 0.15564 0.14789 1.17423 0.81437 0.73415 0.71586 0.91072 0.92881 0.85591 0.17254 0.19706 0.14335 1.17442 0.81411 0.75425 0.55215 0.87548 0.90944 0.81736 0.14772 0.02764 0.16049 1.17441 0.81413 0.75514 0.52621 0.87738 0.85127 0.87540 0.03345 0.14649 0.18209 1.17442 0.81413 0.75524 0.53027 0.89159 0.85356 0.85812 0.12960 0.16899 0.05657 1.17443 0.81416 0.75621 0.53621 0.89512 0.83907 0.86611 0.14803 0.08672 0.12000 0.51285 0.22626 0.51500 0.23921 0.51594 0.23481 0.51473 0.23347 0.51240 0.22255 0.51524 0.25082 0.51030 0.25639 0.51069 0.25344 0.50434 0.21732 0.51541 0.25444 0.51592 0.25693 0.51568 0.25334 0.51575 0.25373 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 N C 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 H H -0.227276 -0.243818 -0.247368 -0.352560 0.344392 0.300745 0.367082 -0.411163 0.215946 -0.364317 -0.377309 -0.338575 -0.254193 -0.647012 -0.233053 -0.235992 -0.232494 -0.236057 0.260892 0.245788 0.249252 0.251797 0.265049 0.233930 0.233308 0.235862 0.278349 0.230148 0.227149 0.230976 0.230522 0.00000 -2.44388916e-01 -1.57940415e+00 -1.06874373e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6212 -4.0144 -2.7165 4.8868 -90.9850 -110.0407 -103.2199 3.9013 4.9911 -6.9398 10.4302 -8.6255 -1.8047 3.9013 4.9911 -6.9398 13.0767 -48.5901 -21.7275 -2.8275 23.7047 -39.7987 12.4997 -3.6361 -20.4160 10.2422 -2938.1630 -1836.8537 -697.4624 -92.1549 70.4902 -94.3410 -129.6983 75.7056 -58.6963 -762.4082 -603.4897 -418.1913 19.3743 56.4337 -85.9788 0 -783.5911359 8.619E-9 2.565E-5 7.7545838,-6.4128258,-1.341758,2.9004951,3.7107539,-5.159595 C01 [X(C15H13N1O2)] -0.2443889 -1.5794041 -1.0687437 @ -0.000041496 0.000087603 -0.000049554 0.000003041 0.000063683 0.000001046 0.000031175 0.000033842 0.000052440 -0.000030108 -0.000056628 -0.000013690 0.000046288 -0.000003722 0.000025205 -0.000051621 -0.000008949 -0.000044758 0.000001357 0.000004838 -0.000015063 -0.000003924 0.000013985 0.000015669 0.000053025 -0.000126340 0.000040776 0.000009834 0.000037757 0.000008783 -0.000004451 0.000000549 0.000011055 0.000003144 -0.000012341 -0.000005052 -0.000013150 0.000007317 -0.000020550 -0.000028861 0.000010133 -0.000034118 0.000002031 -0.000017099 0.000028318 -0.000005475 -0.000009069 -0.000003512 0.000006422 -0.000000995 -0.000001198 -0.000000787 -0.000009742 0.000001328 0.000007841 0.000009244 0.000003090 -0.000006221 0.000003965 -0.000001499 0.000004280 -0.000007763 -0.000002691 0.000000847 -0.000008440 0.000000472 0.000010182 -0.000003939 -0.000002734 -0.000013382 0.000007809 0.000005998 0.000012244 0.000000287 0.000003027 0.000008603 0.000004669 -0.000000394 0.000006297 0.000001206 0.000002120 -0.000002920 0.000003700 0.000001539 -0.000004077 -0.000005482 0.000001880 0.000001665 -0.000010013 -0.000006018 -0.000001802 -0.000010064 -0.000001913 226.16599999999988 AuxInfo=1/0/N:14,18,16,17,13,15,11,12,8,10,7,5,6,4,9,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s5;s1s2s3;s6;s7;s7;s8;s3;s10s13;s11;s12;s16s17;s4;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000215289 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:14,18,16,17,13,15,11,12,8,10,7,5,6,4,9,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s5;s1s2s3;s6;s7;s7;s8;s3;s10s13;s11;s12;s16s17;s4;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12473.inp" -scrdir="/scratch/" chk=000215289-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 000215289 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 14 12 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 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000140 0.000057 0.015370 0.004930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.394681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1261.9321631957 206 484 206 63 63 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 0 226.16599999999988 AuxInfo=1/0/N:14,18,16,17,13,15,11,12,8,10,7,5,6,4,9,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s5;s1s2s3;s6;s7;s7;s8;s3;s10s13;s11;s12;s16s17;s4;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301756 0.000000 2.385806 2.348649 0.000000 1.506896 3.605739 2.782446 0.000000 2.454477 4.135050 2.444317 1.509920 0.000000 2.787899 3.628304 1.425049 2.497275 1.421604 0.000000 2.482772 4.059055 3.398007 1.535846 2.572663 3.331775 0.000000 3.712922 5.518038 3.736248 2.567065 1.407522 2.449485 3.481713 0.000000 1.404669 1.249953 1.409965 2.486517 2.885922 2.478984 3.135547 4.273576 0.000000 4.174147 4.777319 2.485961 3.808824 2.454769 1.417503 4.577058 2.826699 3.750187 0.000000 3.724424 5.083788 3.935770 2.579332 2.958281 3.605768 1.415653 3.524393 4.114592 4.543897 0.000000 2.882128 4.089069 4.203120 2.545703 3.858492 4.499458 1.419308 4.829602 3.536595 5.823108 2.446159 0.000000 4.842332 6.336012 4.261222 3.856726 2.450893 2.837114 4.691033 1.414353 5.120123 2.455579 4.485617 6.084614 0.000000 3.729813 2.793803 1.475771 4.234531 3.793500 2.512778 4.636942 4.958333 2.462200 2.926638 4.974295 5.316560 5.187393 0.000000 5.017253 6.018220 3.765776 4.328784 2.821924 2.447345 5.126568 2.439884 4.900645 1.412289 4.907776 6.491996 1.413025 4.336682 0.000000 4.863673 5.950371 5.048315 3.874796 4.366796 4.894679 2.454652 4.880214 5.161724 5.761092 1.414200 2.823701 5.755090 5.889579 6.133584 0.000000 4.250247 5.122181 5.254589 3.850251 5.017489 5.581618 2.455156 5.890149 4.709551 6.811189 2.824210 1.410926 7.069941 6.175974 7.458240 2.444408 0.000000 5.079614 5.971483 5.620886 4.375067 5.227239 5.751591 2.840122 5.915597 5.414807 6.790461 2.450995 2.450361 6.935082 6.437123 7.309989 1.412666 1.415363 0.000000 2.044665 4.336748 3.774932 1.104020 2.164167 3.377499 2.172315 2.745872 3.321003 4.583969 3.213701 2.909985 4.139719 5.246846 4.877517 4.429047 4.212931 4.834308 0.000000 4.076784 6.134571 4.608278 2.788301 2.166218 3.439271 3.596222 1.096580 4.912711 3.923248 3.670206 4.840318 2.181957 5.920755 3.436861 4.939661 5.860468 5.905656 2.563983 0.000000 4.815210 4.925302 2.742802 4.682738 3.450974 2.187375 5.365516 3.919832 4.099517 1.093302 5.317165 6.516956 3.440850 2.594518 2.171617 6.428117 7.446260 7.413363 5.528396 5.016402 0.000000 4.070571 5.476770 3.883910 2.794184 2.588564 3.203878 2.179633 2.848102 4.381816 3.867727 1.095268 3.440819 3.586216 4.880914 4.020051 2.176453 3.919456 3.440744 3.433735 3.116876 4.692381 0.000000 2.564475 3.688848 4.332190 2.725962 4.182485 4.792495 2.175883 5.233616 3.344664 6.190042 3.435789 1.095452 6.539021 5.463105 6.932591 3.918985 2.180457 3.445053 2.906098 5.230429 6.855435 4.342423 0.000000 5.812338 7.405487 5.355534 4.744338 3.441884 3.931597 5.526192 2.181546 6.184737 3.447541 5.216663 6.915394 1.094507 6.257923 2.181993 6.405008 7.848415 7.632654 4.862109 2.516947 4.343560 4.267054 7.396334 0.000000 4.299402 3.337104 2.143646 4.877152 4.247325 2.888337 5.515633 5.272954 3.085902 2.938697 5.885314 6.255426 5.307014 1.106427 4.303075 6.889038 7.202373 7.492359 5.798634 6.285759 2.354116 5.677383 6.319828 6.332878 0.000000 4.431721 3.712456 2.122537 4.633263 4.052643 2.768772 4.791755 5.080672 3.282139 2.885587 4.811893 5.560924 5.154133 1.103437 4.209242 5.591838 6.242638 6.262501 5.701520 6.070699 2.438571 4.613305 5.903657 6.179026 1.803733 0.000000 3.881139 2.318869 2.094578 4.643234 4.525178 3.401556 4.891895 5.802259 2.489870 4.002181 5.364836 5.286483 6.179900 1.099096 5.408635 6.132341 6.058444 6.451182 5.640659 6.689501 3.685687 5.475390 5.315993 7.264199 1.787244 1.801989 0.000000 6.074133 6.921435 4.651080 5.423741 3.917411 3.436340 6.179198 3.435116 5.863321 2.169749 5.856107 7.549055 2.178302 4.976902 1.095514 7.004140 8.466833 8.234137 5.959313 4.346403 2.488300 4.908471 8.012335 2.515175 4.791558 4.738665 6.074498 0.000000 5.820585 6.849876 5.724601 4.753513 4.994765 5.444796 3.444527 5.315964 6.032380 6.094726 2.176453 3.919526 5.987192 6.436042 6.332090 1.095835 3.439273 2.178810 5.311911 5.388565 6.715769 2.500860 5.014779 6.528574 7.411010 5.970452 6.753000 7.085276 0.000000 4.892543 5.531957 6.045033 4.718297 5.984137 6.514661 3.445323 6.900111 5.333423 7.785863 3.919812 2.173334 8.114317 6.895862 8.492045 3.438720 1.095625 2.181186 4.990370 6.836302 8.379378 5.015052 2.508124 8.900589 7.922119 7.023266 6.631970 9.510221 4.347096 0.000000 6.139145 6.882051 6.605646 5.470756 6.294850 6.772719 3.935896 6.937907 6.414436 7.754087 3.444621 3.443232 7.904204 7.309526 8.259772 2.180455 2.182365 1.095775 5.906135 6.903771 8.328232 4.345956 4.351146 8.559764 8.387864 7.056387 7.262300 9.139976 2.512985 2.514967 0.000000 C15H13NO2 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 0 226.16599999999988 AuxInfo=1/0/N:14,18,16,17,13,15,11,12,8,10,7,5,6,4,9,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s5;s1s2s3;s6;s7;s7;s8;s3;s10s13;s11;s12;s16s17;s4;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6035581 0.3679927 0.2819561 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= 9045 NPrTT= 46777 LenC2= 8354 LenP2D= 27993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.36D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -783.280080601067 -783.138999764574 0.141080836493 -783.467553856440 -0.328554091867 -783.523601304939 -0.056047448499 -783.583681848089 -0.060080543150 -783.590182287586 -0.006500439497 -783.590909700133 -0.000727412547 -783.590970007140 -0.000060307007 -783.590977630707 -0.000007623568 -783.591125224461 -0.000147593753 -783.591125468766 -0.000000244306 -783.591125653856 -0.000000185089 -783.591125889244 -0.000000235388 -783.591125935722 -0.000000046477 -783.591125938398 -0.000000002677 -783.591125938481 -0.000000000083 -783.591125938511 -0.000000000030 -783.591125938506 0.000000000006 -783.591125939 18 7.797153880516e+02 -4.348674216214e+03 1.523435539028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747181. 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= 21321 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= 9.38D-15 1.04D-09 XBig12= 3.53D+02 9.19D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.38D-15 1.04D-09 XBig12= 8.46D+01 1.32D+00. 93 vectors produced by pass 2 Test12= 9.38D-15 1.04D-09 XBig12= 4.77D-01 6.96D-02. 93 vectors produced by pass 3 Test12= 9.38D-15 1.04D-09 XBig12= 1.67D-04 9.15D-04. 73 vectors produced by pass 4 Test12= 9.38D-15 1.04D-09 XBig12= 5.23D-08 3.78D-05. 9 vectors produced by pass 5 Test12= 9.38D-15 1.04D-09 XBig12= 9.37D-12 4.32D-07. 3 vectors produced by pass 6 Test12= 9.38D-15 1.04D-09 XBig12= 2.18D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 457 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.066 -25.751 177.778 8.301 -2.407 126.186 335.126 -75.805 371.085 30.111 -13.970 253.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2290.800S 2017-11-24T03:34:53.000+01:00 -18.80116 -18.74755 -14.05894 -10.04808 -9.98154 -9.96821 -9.93640 -9.93076 -9.92393 -9.92339 -9.92270 -9.92208 -9.91745 -9.91213 -9.91173 -9.91157 -9.91086 -9.90853 -1.01062 -0.93456 -0.88469 -0.79544 -0.78163 -0.72842 -0.69524 -0.69062 -0.67876 -0.66109 -0.62890 -0.58875 -0.56374 -0.55070 -0.54322 -0.51539 -0.49206 -0.47633 -0.46234 -0.44053 -0.43550 -0.41984 -0.41264 -0.40735 -0.40132 -0.39440 -0.38860 -0.37825 -0.37539 -0.36321 -0.35550 -0.34766 -0.34129 -0.32898 -0.32314 -0.31432 -0.30926 -0.29079 -0.27622 -0.25491 -0.24049 -0.23309 -0.23065 -0.22532 -0.20173 -0.05885 -0.05623 -0.04756 -0.04083 -0.00781 0.04391 0.06979 0.07948 0.08932 0.09130 0.09328 0.10240 0.11411 0.12407 0.12646 0.13009 0.13682 0.14174 0.14662 0.15046 0.15987 0.16573 0.17097 0.17833 0.18922 0.19644 0.20682 0.21519 0.21811 0.22887 0.23131 0.23620 0.24461 0.25588 0.26071 0.26857 0.28373 0.29129 0.29474 0.30570 0.30786 0.31738 0.32197 0.32827 0.34335 0.34510 0.34659 0.35146 0.35335 0.35922 0.36338 0.36609 0.37321 0.38179 0.39464 0.39752 0.40315 0.40520 0.40917 0.41426 0.42365 0.43114 0.43540 0.45694 0.46468 0.47648 0.48512 0.49199 0.49998 0.51003 0.53138 0.53748 0.55070 0.56608 0.58779 0.60234 0.60647 0.61222 0.62292 0.62997 0.64685 0.66156 0.67915 0.69314 0.70218 0.72573 0.74217 0.75895 0.77399 0.82213 0.82569 0.84695 0.89039 0.89977 0.90339 0.91000 0.92573 0.92806 0.95396 0.96167 0.99317 0.99630 1.00511 1.02082 1.04327 1.05401 1.07876 1.08293 1.10285 1.12640 1.13132 1.14085 1.17638 1.18278 1.19754 1.24415 1.27542 1.31353 1.35111 1.43550 1.46243 1.48308 1.53136 1.64598 1.74756 22.26869 22.37651 22.39711 22.52605 22.54106 22.54683 22.55362 22.57591 22.62950 22.65505 22.67077 22.68077 22.68935 22.77057 22.77420 31.51875 41.50673 41.55857 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 N C 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 H H -0.227268 -0.243793 -0.247274 -0.352463 0.344362 0.300472 0.366608 -0.411135 0.215870 -0.364151 -0.377102 -0.338440 -0.254124 -0.646899 -0.233066 -0.236029 -0.232402 -0.235972 0.260905 0.245804 0.249199 0.251775 0.265038 0.233900 0.233271 0.235825 0.278337 0.230145 0.227170 0.230945 0.230492 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 O O N C C C C C C C C C C C C C C C -0.227268 -0.243793 -0.247274 -0.091558 0.344362 0.300472 0.366608 -0.165330 0.215870 -0.114951 -0.125327 -0.073401 -0.020224 0.100533 -0.002921 -0.008858 -0.001458 -0.005480 0.00000 5.60702018e-01 -1.61369835e+00 8.82122787e-01 1.94065585e+02 -2.57506275e+01 1.77777940e+02 8.30135353e+00 -2.40670801e+00 1.26186264e+02 -16.4299 -0.0007 -0.0002 0.0004 6.1285 10.4818 32.2143 43.8303 67.1881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1904 43.8094 67.1823 88.9194 127.0144 167.8086 204.9443 223.4931 259.0608 268.3750 339.0033 343.3500 374.4454 402.9126 427.1500 435.3746 456.6008 484.2416 528.6955 579.2211 594.1417 612.6577 616.1906 661.8247 694.5311 703.3144 725.9210 740.2227 757.6423 762.7785 842.2597 856.3722 859.2057 867.8471 880.2265 937.0260 942.8557 951.4371 981.0433 985.4516 989.8655 1000.4320 1028.1584 1034.7536 1048.7865 1080.8690 1097.3065 1125.0872 1133.7699 1173.7896 1176.2914 1179.2934 1192.6249 1218.0082 1239.1513 1266.5668 1274.6301 1314.8548 1319.2672 1336.3809 1382.8560 1394.0121 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