Gaussian 09 GINC-KIMIK2063 CBGUSER 000267126 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 242.20999999999987 0 1 AuxInfo=1/0/N:16,17,7,8,20,18,19,14,15,10,12,6,11,13,4,3,5,9,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41NCC3C3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s2;s2;s1s5;s3;s5;s9s10;s1s11;s4;s4;s11;s13;s14;s15;s18s19;s6;s7;s7;s7;s8;s8;s8;s10;s12;s1;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24464.inp" -scrdir="/scratch/" chk=000267126.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 000267126 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 14 12 12 12 12 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 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 9 13 30 3 4 7 8 6 10 14 15 6 9 11 21 22 23 24 25 26 27 12 12 28 13 16 29 17 18 31 19 32 33 34 35 36 37 38 20 39 20 40 41 1.4051 1.4209 0.999 1.5313 1.5324 1.5422 1.5429 1.393 1.4206 1.4071 1.4006 1.4026 1.4356 1.448 1.0895 1.0942 1.0959 1.0965 1.0962 1.0946 1.0958 1.4058 1.3857 1.0898 1.3888 1.4779 1.0841 1.4787 1.3951 1.0904 1.3998 1.0883 1.1004 1.1007 1.0972 1.1 1.1014 1.0999 1.3997 1.0884 1.3961 1.0883 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 9 9 13 3 3 3 4 4 7 2 2 6 2 2 14 6 6 9 3 3 5 2 2 2 22 22 23 2 2 2 25 25 26 1 1 5 3 3 12 5 5 13 9 9 10 1 1 11 4 4 18 4 4 19 11 11 11 33 33 34 13 13 13 36 36 37 14 14 20 15 15 20 18 18 19 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 13 30 30 4 7 8 7 8 8 6 10 10 14 15 15 9 11 11 5 21 21 22 23 24 23 24 24 25 26 27 26 27 27 5 12 12 12 28 28 13 16 16 10 29 29 11 17 17 18 31 31 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 39 20 40 40 19 41 41 108.373 126.0221 125.605 110.3357 106.3228 112.7682 112.5901 105.9181 109.016 119.0942 120.7105 120.1359 118.9854 122.1641 118.8071 119.2023 133.5477 107.2499 119.4955 121.1961 119.3074 111.9701 111.3603 110.6784 108.2039 107.4009 107.0093 110.8223 111.8077 111.426 107.3206 107.2479 108.003 107.6333 130.7686 121.5979 122.106 119.2159 118.6775 107.4924 124.7324 127.7752 117.4548 121.0499 121.4951 109.2514 120.1085 130.6401 120.6483 119.6458 119.7038 120.4883 120.6066 118.9049 110.9439 110.9601 112.5566 107.1839 107.5134 107.4395 111.898 111.0537 111.9509 106.8879 107.8779 106.8947 120.1756 119.8832 119.9413 120.3549 119.6472 119.9979 119.5236 120.1615 120.3148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 13 13 30 30 9 9 30 30 4 4 7 7 8 8 3 3 7 7 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 10 10 2 2 6 6 2 2 15 15 2 2 14 14 9 9 11 11 6 6 11 11 6 6 9 9 1 1 5 5 3 3 28 28 5 5 16 16 5 5 5 13 13 13 1 1 1 11 11 11 4 4 31 31 4 4 32 32 14 14 39 39 15 15 40 40 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 9 9 9 9 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 10 10 10 10 14 14 14 14 15 15 15 15 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 12 5 12 11 17 11 17 6 10 6 10 6 10 14 15 14 15 14 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 5 21 5 21 12 28 12 28 18 31 18 31 19 32 19 32 3 21 3 21 1 12 1 12 13 16 13 16 10 29 10 29 9 29 9 29 1 17 1 17 33 34 35 33 34 35 36 37 38 36 37 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 41 -0.0139 179.819 -179.9913 -0.1584 0.0128 -179.9831 179.9903 -0.0056 -42.1498 140.6485 80.2221 -96.9796 -160.3636 22.4347 -46.3632 136.061 -164.9727 17.4515 75.9729 -101.6029 174.7381 -63.9642 54.94 -64.3279 56.9698 175.8741 52.9039 174.2016 -66.8942 174.988 -65.326 55.6462 54.2165 173.9024 -65.1253 -67.1696 52.5164 173.4886 -178.2051 2.1512 -0.9869 179.3694 178.1367 -1.5706 0.9641 -178.7433 -178.1633 2.3682 -0.5052 -179.9738 178.1282 -1.7064 0.5482 -179.2863 0.4295 -179.92 -179.5308 0.1197 -179.96 0.1887 0.0099 -179.8415 179.9616 -0.0583 -0.0021 179.978 179.9554 -0.1913 -0.2316 179.6217 -0.3389 179.8085 179.37 -0.4826 -0.0065 179.9889 -179.9858 0.0096 -63.469 55.5678 176.0078 116.507 -124.4562 -4.0162 61.319 -179.3263 -59.9277 -118.676 0.6787 120.0773 0.1786 -179.7944 179.6468 -0.3262 -0.2672 179.8118 179.5702 -0.3508 0.1116 -179.9484 -179.9154 0.0246 -0.068 179.9921 179.8527 -0.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11852 LenP2D= 38201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.63D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00155 0.00257 0.00433 0.00506 0.01052 0.01315 0.01446 0.01481 0.01524 0.01670 0.01705 0.01788 0.01795 0.01940 0.01970 0.02052 0.02070 0.02093 0.02102 0.02119 0.02124 0.02127 0.02135 0.02143 0.02148 0.02158 0.02300 0.05286 0.05319 0.05355 0.05597 0.05619 0.06122 0.06765 0.07219 0.07227 0.07343 0.07404 0.13429 0.15706 0.15863 0.15967 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16011 0.16032 0.16067 0.16081 0.16107 0.16139 0.16604 0.17343 0.22001 0.22011 0.22508 0.23558 0.23720 0.24052 0.24512 0.24751 0.24933 0.25051 0.25198 0.25815 0.28403 0.29117 0.30393 0.31808 0.33533 0.33607 0.33655 0.33690 0.33751 0.34020 0.34090 0.34148 0.34180 0.34260 0.34353 0.34604 0.34695 0.34794 0.34868 0.35002 0.35013 0.35066 0.35083 0.35177 0.35390 0.35702 0.36028 0.37511 0.41192 0.41506 0.41783 0.41930 0.42035 0.42951 0.44248 0.45571 0.45823 0.45993 0.46266 0.46744 0.46781 0.48219 0.49307 RFO step: Lambda=-1.73830833D-08. 1 2 0.00130875 0.00000068 0.00000046 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.64278 2.67076 1.92275 2.93463 2.93049 2.94389 2.94634 2.67429 2.70004 2.68718 2.67852 2.67539 2.71879 2.75036 2.07226 2.09070 2.08736 2.08705 2.08744 2.08946 2.08724 2.66153 2.66882 2.06753 2.64453 2.84718 2.07129 2.83897 2.66470 2.07229 2.67522 2.06864 2.09280 2.09221 2.08641 2.09347 2.08216 2.09344 2.67519 2.07169 2.66755 2.07201 2.07110 1.91382 2.19291 2.17646 1.92341 1.87638 1.96328 1.95878 1.86585 1.87700 2.07565 2.12946 2.07682 2.07988 2.14534 2.05696 2.07889 2.32604 1.87826 2.09956 2.08917 2.09431 1.94741 1.94669 1.90876 1.89645 1.88267 1.87955 1.91086 1.94268 1.94922 1.88167 1.88153 1.89565 1.86682 2.29328 2.12306 2.13198 2.08891 2.06229 1.86616 2.18761 2.22941 2.05605 2.12474 2.10239 1.89972 2.09808 2.28539 2.11704 2.07795 2.08798 2.11352 2.09581 2.07385 1.94448 1.94311 1.95554 1.86593 1.87475 1.87566 1.95323 1.92785 1.95329 1.87490 1.87563 1.87519 2.09820 2.09048 2.09450 2.10076 2.08811 2.09431 2.07986 2.10137 2.10195 -0.00018 -3.13558 3.14000 0.00460 0.00051 -3.13981 -3.13968 0.00317 -0.85833 2.33775 1.28149 -1.80561 -2.93857 0.25752 -0.88697 2.30379 -2.97758 0.21318 1.25167 -1.84076 3.05265 -1.10591 0.97121 -1.11271 1.01190 3.08903 0.93458 3.05920 -1.14686 3.07423 -1.13033 0.99170 0.96071 3.03933 -1.12182 -1.14618 0.93244 3.05447 -3.08860 0.07120 0.00016 -3.12322 3.08743 -0.06026 0.00036 3.13586 -3.09125 0.07241 0.00367 -3.11586 3.09210 -0.05383 -0.00093 3.13632 0.00152 3.12486 -3.13772 -0.01438 -3.14000 -0.00386 -0.00020 3.13593 3.13994 -0.00235 0.00051 3.14140 3.13894 -0.00045 0.00431 -3.13509 -0.00257 3.13686 -3.13815 0.00128 -0.00062 3.13953 -3.14149 -0.00135 -1.06097 1.02024 3.12133 2.07978 -2.12220 -0.02111 1.06207 -3.13302 -1.04453 -2.07794 0.01015 2.09865 -0.00214 -3.13894 3.11726 -0.01954 -0.00335 3.13771 -3.14066 0.00040 -0.00219 -3.13929 3.13461 -0.00250 0.00489 -3.14119 -3.13617 0.00093 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00015 0.00015 0.00016 0.00018 0.00019 0.00019 0.00023 0.00023 0.00024 -0.00014 -0.00011 -0.00005 -0.00002 0.00013 0.00016 0.00004 0.00007 -0.00018 -0.00021 0.00003 0.00000 0.00019 0.00021 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00003 0.00003 0.00003 0.00011 0.00009 0.00011 0.00009 -0.00004 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00003 -0.00005 -0.00021 -0.00005 -0.00019 -0.00003 0.00084 0.00083 0.00085 0.00082 0.00081 0.00084 -0.00053 -0.00053 -0.00054 -0.00070 -0.00070 -0.00071 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00007 0.00001 0.00007 0.00000 -0.00006 -0.00001 -0.00007 0.00003 0.00001 -0.00002 0.00008 -0.00011 0.00004 0.00006 0.00002 -0.00002 0.00007 -0.00004 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00004 -0.00008 0.00013 -0.00005 0.00002 -0.00001 -0.00002 -0.00010 0.00013 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00006 0.00001 0.00003 0.00005 0.00007 -0.00009 0.00000 -0.00001 0.00006 -0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00004 0.00005 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00019 -0.00020 0.00007 0.00006 0.00025 0.00016 -0.00001 -0.00010 0.00108 0.00131 0.00096 0.00118 0.00090 0.00113 -0.00112 -0.00155 -0.00104 -0.00146 -0.00100 -0.00143 0.00001 0.00003 -0.00006 -0.00007 -0.00005 -0.00014 0.00001 0.00003 -0.00006 -0.00040 -0.00043 -0.00044 -0.00050 -0.00053 -0.00054 -0.00044 -0.00047 -0.00048 0.00016 0.00016 -0.00006 -0.00005 -0.00014 -0.00014 0.00008 0.00009 -0.00040 -0.00051 0.00001 -0.00010 0.00040 0.00054 -0.00002 0.00013 0.00000 -0.00001 -0.00003 -0.00004 0.00003 0.00005 0.00005 0.00007 0.00012 0.00015 0.00010 0.00012 -0.00001 0.00003 -0.00002 0.00001 -0.00004 -0.00007 -0.00005 -0.00008 -0.00021 -0.00010 -0.00024 -0.00013 0.00140 0.00139 0.00142 0.00143 0.00142 0.00145 -0.00085 -0.00086 -0.00087 -0.00097 -0.00098 -0.00099 -0.00002 -0.00002 0.00009 0.00009 0.00004 -0.00001 -0.00010 -0.00015 0.00005 0.00006 0.00004 0.00006 -0.00005 -0.00007 -0.00001 -0.00003 2.64281 2.67077 1.92273 2.93471 2.93038 2.94393 2.94640 2.67431 2.70002 2.68725 2.67848 2.67538 2.71882 2.75034 2.07224 2.09067 2.08736 2.08703 2.08742 2.08941 2.08722 2.66151 2.66885 2.06752 2.64453 2.84720 2.07127 2.83898 2.66467 2.07229 2.67525 2.06863 2.09278 2.09221 2.08638 2.09345 2.08215 2.09343 2.67522 2.07168 2.66752 2.07201 2.07109 1.91381 2.19288 2.17650 1.92340 1.87636 1.96332 1.95870 1.86598 1.87694 2.07566 2.12945 2.07680 2.07978 2.14547 2.05694 2.07887 2.32605 1.87826 2.09959 2.08912 2.09433 1.94734 1.94670 1.90879 1.89649 1.88274 1.87946 1.91086 1.94268 1.94927 1.88165 1.88153 1.89561 1.86682 2.29330 2.12306 2.13198 2.08895 2.06225 1.86617 2.18764 2.22938 2.05607 2.12475 2.10236 1.89973 2.09808 2.28538 2.11707 2.07796 2.08794 2.11352 2.09582 2.07384 1.94444 1.94316 1.95556 1.86590 1.87475 1.87564 1.95321 1.92787 1.95331 1.87489 1.87565 1.87516 2.09817 2.09050 2.09450 2.10078 2.08811 2.09430 2.07987 2.10138 2.10193 -0.00037 -3.13578 3.14007 0.00466 0.00077 -3.13966 -3.13969 0.00307 -0.85725 2.33906 1.28245 -1.80443 -2.93766 0.25864 -0.88809 2.30225 -2.97862 0.21172 1.25066 -1.84218 3.05266 -1.10588 0.97115 -1.11278 1.01185 3.08889 0.93459 3.05923 -1.14693 3.07383 -1.13077 0.99126 0.96022 3.03881 -1.12236 -1.14662 0.93197 3.05399 -3.08844 0.07136 0.00011 -3.12328 3.08728 -0.06040 0.00044 3.13595 -3.09164 0.07191 0.00367 -3.11596 3.09250 -0.05329 -0.00094 3.13645 0.00152 3.12485 -3.13775 -0.01442 -3.13996 -0.00382 -0.00014 3.13600 3.14007 -0.00220 0.00060 3.14152 3.13894 -0.00043 0.00429 -3.13508 -0.00260 3.13679 -3.13820 0.00120 -0.00083 3.13942 3.14145 -0.00147 -1.05956 1.02162 3.12275 2.08122 -2.12078 -0.01966 1.06122 -3.13388 -1.04540 -2.07891 0.00917 2.09766 -0.00216 -3.13896 3.11735 -0.01945 -0.00331 3.13770 -3.14076 0.00026 -0.00214 -3.13922 3.13465 -0.00244 0.00484 -3.14127 -3.13618 0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.005941 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.278834e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 9 13 30 3 4 7 8 6 10 14 15 6 9 11 21 22 23 24 25 26 27 12 12 28 13 16 29 17 18 31 19 32 33 34 35 36 37 38 20 39 20 40 41 1.3985 1.4133 1.0175 1.5529 1.5508 1.5578 1.5591 1.4152 1.4288 1.422 1.4174 1.4158 1.4387 1.4554 1.0966 1.1064 1.1046 1.1044 1.1046 1.1057 1.1045 1.4084 1.4123 1.0941 1.3994 1.5067 1.0961 1.5023 1.4101 1.0966 1.4157 1.0947 1.1075 1.1072 1.1041 1.1078 1.1018 1.1078 1.4156 1.0963 1.4116 1.0965 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 9 9 13 3 3 3 4 4 7 2 2 6 2 2 14 6 6 9 3 3 5 2 2 2 22 22 23 2 2 2 25 25 26 1 1 5 3 3 12 5 5 13 9 9 10 1 1 11 4 4 18 4 4 19 11 11 11 33 33 34 13 13 13 36 36 37 14 14 20 15 15 20 18 18 19 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 13 30 30 4 7 8 7 8 8 6 10 10 14 15 15 9 11 11 5 21 21 22 23 24 23 24 24 25 26 27 26 27 27 5 12 12 12 28 28 13 16 16 10 29 29 11 17 17 18 31 31 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 39 20 40 40 19 41 41 109.6537 125.6443 124.7019 110.2036 107.5088 112.4876 112.2301 106.9051 107.544 118.9257 122.0093 118.9928 119.1684 122.9188 117.8553 119.1114 133.2723 107.6162 120.2961 119.7004 119.9952 111.5781 111.537 109.364 108.6583 107.869 107.6902 109.4841 111.3076 111.6819 107.8118 107.8038 108.6126 106.9611 131.3953 121.6426 122.1534 119.6855 118.1603 106.9231 125.3409 127.7359 117.8032 121.7388 120.4579 108.8458 120.2109 130.9432 121.2977 119.0576 119.6327 121.0959 120.0809 118.8228 111.4105 111.3319 112.0444 106.9097 107.4155 107.4672 111.9117 110.4578 111.9152 107.424 107.4659 107.4403 120.218 119.7755 120.0059 120.3649 119.6398 119.9953 119.1674 120.3995 120.4326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 13 13 30 30 9 9 30 30 4 4 7 7 8 8 3 3 7 7 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 10 10 2 2 6 6 2 2 15 15 2 2 14 14 9 9 11 11 6 6 11 11 6 6 9 9 1 1 5 5 3 3 28 28 5 5 16 16 5 5 5 13 13 13 1 1 1 11 11 11 4 4 31 31 4 4 32 32 14 14 39 39 15 15 40 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 9 9 9 9 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 10 10 10 10 14 14 14 14 15 15 15 15 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 12 5 12 11 17 11 17 6 10 6 10 6 10 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-119.0573 0.5817 120.2437 -0.1226 -179.8481 178.6058 -1.1197 -0.192 179.7775 -179.9464 0.0231 -0.1252 -179.868 179.5997 -0.1431 0.2802 -179.9772 -179.6892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 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5.189694 3.871152 5.475150 1.455428 2.635810 5.610128 6.447757 2.335726 4.250738 0.000000 2.558192 3.915269 2.486716 4.930698 2.485895 2.866640 4.679510 4.342546 1.408422 1.412280 3.680054 0.000000 1.413306 6.151019 4.685445 6.597135 2.293995 3.693568 6.622091 7.236344 2.298427 4.656204 1.399423 3.683630 0.000000 6.356798 2.564448 3.017996 1.421995 4.475410 3.353445 3.896304 3.143184 5.167165 3.984692 5.509645 4.982737 6.533776 0.000000 7.523272 2.608247 3.744959 1.417413 5.320620 3.941279 2.934591 3.505028 6.297885 5.050488 6.258736 6.206193 7.508885 2.432001 0.000000 3.756841 5.749197 4.704811 5.729313 2.631572 3.303352 6.016433 7.170144 3.793686 5.411199 1.506665 5.069519 2.609459 5.809931 6.208792 0.000000 2.528075 7.643208 6.187105 8.031809 3.777452 5.154929 8.066383 8.737362 3.715823 6.116320 2.640223 5.042446 1.502320 7.911730 8.885125 3.306511 0.000000 7.374151 3.874833 4.369832 2.468550 5.496087 4.464597 5.045622 4.401426 6.303076 5.356819 6.308458 6.260219 7.382034 1.410098 2.817211 6.355841 8.653509 0.000000 8.403941 3.906963 4.903688 2.466953 6.206019 4.923360 4.347515 4.671282 7.262634 6.195526 6.973465 7.276584 8.259721 2.813339 1.415666 6.721692 9.553433 2.438138 0.000000 8.346401 4.410547 5.165436 2.861300 6.291315 5.151660 5.235982 5.044369 7.274040 6.332064 7.004523 7.308788 8.210885 2.449852 2.452979 6.798072 9.454594 1.415647 1.411605 0.000000 4.461667 2.741160 2.177847 2.724131 2.181551 1.096591 3.139306 4.246159 3.459144 3.446386 2.963698 3.963127 4.246529 3.209807 3.324217 3.101109 5.601961 4.096756 4.186941 4.526045 0.000000 7.428670 2.217790 3.493044 2.884888 5.497004 4.193766 1.106350 2.716398 6.117672 4.431457 6.665037 5.691196 7.713348 4.265252 2.849946 6.972793 9.153929 5.262235 4.198355 5.243214 4.038892 0.000000 6.170226 2.215933 2.791446 2.838098 4.129753 2.919970 1.104581 3.497321 4.989440 3.963997 5.111784 4.944808 6.235762 4.142626 2.924481 5.297702 7.612017 5.158687 4.242680 5.207855 2.614235 1.796118 0.000000 6.120937 2.188044 2.693591 3.526647 4.498184 3.468347 1.104418 2.784357 4.856645 3.283839 5.720998 4.367635 6.562006 4.725431 4.030067 6.310072 7.987262 5.975578 5.444699 6.283841 3.707499 1.787062 1.783601 0.000000 7.646398 2.190894 3.533151 2.678203 5.967575 4.717780 2.786172 1.104627 6.248910 4.030981 7.334937 5.440991 8.214178 3.430807 3.298187 7.918162 9.715288 4.464671 4.367474 4.865204 4.874551 2.533558 3.775454 3.219535 0.000000 6.580073 2.215023 2.896040 3.481454 5.265698 4.272712 2.711338 1.105693 5.208651 2.843931 6.705767 4.184799 7.359043 4.178491 4.434862 7.560750 8.845579 5.480510 5.683282 6.130328 4.783897 2.950416 3.766626 2.526591 1.786050 0.000000 6.516863 2.218861 2.839010 2.789330 5.135745 4.124393 3.497904 1.104520 5.159671 2.928280 6.540360 4.232777 7.232614 2.899366 3.974986 7.344446 8.711017 4.110708 4.934055 4.997019 4.576929 3.772856 4.383563 3.772402 1.785011 1.795019 0.000000 4.691374 2.818498 2.187883 4.066975 3.916127 3.441810 3.704021 2.532663 3.401620 1.094088 5.341843 2.156387 5.685117 4.306330 5.359535 6.498928 7.116955 5.690304 6.529263 6.676449 4.351222 4.456505 4.417516 3.382471 3.611427 2.184999 2.440439 0.000000 2.912117 4.790599 3.476383 5.867111 3.486985 3.962624 5.541582 4.949538 2.192989 2.182949 4.526896 1.096078 4.242055 5.854126 7.179555 5.983117 5.430497 7.126954 8.255736 8.241725 5.059071 6.502807 5.902221 5.103563 6.049846 4.631149 4.740640 2.484310 0.000000 1.017476 6.518019 4.968620 7.277038 3.266004 4.545140 7.112970 7.208252 2.156268 4.296697 3.262754 2.931768 2.161024 7.156240 8.426600 4.689711 2.787031 8.192724 9.326850 9.230746 5.443540 8.204206 7.032665 6.806552 8.290004 7.095061 7.066573 5.074533 2.901658 0.000000 5.722298 2.740356 2.748319 2.177007 4.120004 3.221778 4.248856 3.100988 4.551787 3.375142 5.226064 4.255107 6.065914 1.096608 3.426242 5.773812 7.443673 2.172568 3.909744 3.440555 3.416048 4.772204 4.594305 4.879594 3.653578 4.010645 2.566388 3.673575 5.031699 6.432626 0.000000 7.873953 2.831760 4.061917 2.182377 5.658586 4.270614 2.542623 3.738124 6.644754 5.364671 6.584779 6.542311 7.848736 3.432085 1.094675 6.495832 9.220623 3.911696 2.167174 3.434969 3.631176 2.212325 2.430192 3.622777 3.430909 4.486309 4.452776 5.642688 7.512382 8.780633 4.341673 0.000000 4.357098 5.599659 4.728868 5.637686 2.975869 3.350284 5.585322 7.095513 4.227419 5.574687 2.171344 5.397441 3.325440 5.975047 5.936874 1.107464 4.052320 6.560857 6.524615 6.824935 2.960714 6.489867 4.733411 5.873004 7.766881 7.447351 7.432221 6.632724 6.357616 5.304299 6.088460 6.047000 0.000000 4.361414 5.586178 4.698237 5.279904 2.959997 3.319865 6.016589 7.003477 4.219651 5.550895 2.170123 5.382646 3.336832 5.198100 5.691587 1.107152 4.076161 5.547623 6.011107 5.951047 2.912609 6.897558 5.325495 6.483909 7.676567 7.544299 7.102409 6.606305 6.345064 5.311389 5.245221 6.111523 1.779195 0.000000 4.131737 6.846497 5.756728 6.813535 3.538363 4.372101 7.094265 8.251805 4.497375 6.358898 2.176630 5.856337 2.778874 6.827748 7.264517 1.104079 2.930391 7.291138 7.700804 7.720844 4.204066 8.051502 6.350022 7.346902 9.015960 8.619005 8.395253 7.452725 6.676866 4.938992 6.756901 7.548861 1.782523 1.782862 0.000000 2.868056 8.160310 6.691682 8.706960 4.365163 5.743255 8.444736 9.217144 4.126862 6.506353 3.354662 5.357952 2.174021 8.704374 9.560276 4.055768 1.107814 9.537569 10.326668 10.324426 6.246955 9.539477 7.996218 8.234478 10.214248 9.203946 9.256414 7.458817 5.620856 2.885758 8.228826 9.803067 4.599539 4.958075 3.667827 0.000000 3.439717 7.990935 6.627879 8.227273 4.172692 5.439953 8.344422 9.207203 4.447222 6.769472 2.804617 5.834636 2.151305 8.124341 8.938199 2.924069 1.101831 8.739310 9.501496 9.416223 5.680068 9.399911 7.765677 8.364628 10.124670 9.399591 9.228955 7.817615 6.345340 3.844245 7.777809 9.257905 3.653939 3.678177 2.223589 1.781093 0.000000 2.861423 8.178064 6.692490 8.508374 4.368352 5.747325 8.764698 9.172572 4.124261 6.502863 3.360516 5.351615 2.174054 8.216571 9.441308 4.066619 1.107800 8.897506 10.041776 9.798089 6.249155 9.852049 8.389401 8.707388 10.174198 9.307117 9.017659 7.452575 5.609535 2.872494 7.648608 9.875486 4.947599 4.642296 3.669713 1.786380 1.781268 0.000000 7.592376 4.737769 5.027545 3.456547 5.926585 5.084299 6.020909 5.135017 6.626300 5.841077 6.649051 6.603591 7.609191 2.173847 3.913462 6.730935 8.798985 1.096293 3.434136 2.181319 4.820743 6.289898 6.154532 6.891971 5.264668 6.187946 4.643325 6.163207 7.391647 8.349729 2.496795 5.007974 7.090587 5.861477 7.582201 9.741453 8.895980 8.910496 0.000000 9.305921 4.783792 5.838947 3.454075 7.066171 5.790069 4.955495 5.542467 8.191653 7.167697 7.743162 8.253396 9.075839 3.909761 2.177528 7.337770 10.326213 3.434872 1.096462 2.177708 4.957140 4.649303 4.746212 6.056680 5.115987 6.504521 5.900802 7.499441 9.250402 10.253092 5.006136 2.485668 7.031462 6.626969 8.273402 11.083207 10.194496 10.864062 4.345027 0.000000 9.210481 5.506380 6.225360 3.957278 7.196989 6.131540 6.300916 6.094453 8.206833 7.374041 7.791078 8.300726 8.994343 3.444418 3.447989 7.461013 10.160831 2.185279 2.181989 1.095979 5.460788 6.258658 6.225616 7.360938 5.859317 7.188497 5.991382 7.723497 9.224684 10.094038 4.346798 4.339334 7.521383 6.528991 8.305709 11.077323 10.050958 10.458016 2.518488 2.514904 0.000000 0.5912761 0.2024063 0.1732679 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= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11786 LenP2D= 37905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.88D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.899893984488 -790.021688251775 -0.121794267287 -790.222255669170 -0.200567417395 -789.640382786382 0.581872882788 -790.229086908934 -0.588704122552 -790.298763492713 -0.069676583779 -790.299135212569 -0.000371719856 -790.299177634042 -0.000042421473 -790.299186565520 -0.000008931478 -790.299235109841 -0.000048544322 -790.299239661522 -0.000004551680 -790.299238419890 0.000001241632 -790.299239863761 -0.000001443871 -790.299239900810 -0.000000037050 -790.299239901370 -0.000000000559 -790.299239901477 -0.000000000108 -790.299239901489 -0.000000000012 -790.299239901 17 7.869053370213e+02 -4.788503676122e+03 1.734691353105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01577587e+00 9.82813336e-02 -1.60005535e-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 32 33 34 35 36 37 38 39 40 41 7 6 6 6 6 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 1 1 1 1 1 1 1 1 -0.020638059 -0.016361419 0.009674461 -0.001365536 0.000821322 0.001561700 -0.008023135 0.008819637 -0.003460840 0.005836206 0.006441138 0.004237017 0.012615734 0.003218918 -0.003301786 0.004924498 -0.008864579 0.003062430 -0.001303193 0.000442255 0.003579047 -0.001062379 0.003910734 -0.001379840 0.006861076 0.000775652 -0.001830945 -0.014222311 0.003972484 0.002641806 -0.000628106 0.009118421 -0.002788126 0.016988305 -0.005067139 -0.002150206 -0.003084922 0.011908337 -0.002881891 0.002452677 0.003032012 -0.004988062 -0.002461488 0.001059174 0.006049667 -0.002334687 -0.010597782 0.003480355 0.007825549 -0.008080934 0.000410785 0.001438913 -0.002501945 -0.009009615 -0.006715475 -0.004105542 0.005927008 -0.004952165 -0.008274485 -0.003201531 -0.003690166 -0.002549711 0.000875605 -0.007569664 0.001647141 0.002711983 0.002055701 -0.005048426 0.002358828 0.002963237 0.004699326 -0.000434014 -0.005141330 -0.001377779 0.002396514 0.002213937 0.006322376 0.002675598 0.000989222 -0.000596582 -0.005848952 -0.001109917 0.002255303 -0.001281862 0.003140846 0.007100376 -0.002745747 0.012288030 0.009730009 -0.005837427 0.002866619 0.001559235 -0.001545333 0.000189845 0.001278047 0.003755251 -0.001811567 -0.001717877 0.004449424 -0.003294915 -0.002725896 -0.001269970 0.003237087 -0.002915312 -0.000101378 0.004295530 0.002263192 0.002105931 -0.000596338 -0.000487794 0.000318209 0.002689771 0.000537625 -0.004574902 0.000858836 -0.001829306 -0.005016460 -0.003712221 -0.002737899 0.003197208 -0.003014045 -0.005072308 -0.001819941 0.020638059 0.005501810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -790.305937356023 -790.305961770070 -0.000024414047 -790.305961767420 0.000000002650 -790.305961800267 -0.000000032847 -790.305961805755 -0.000000005487 -790.305961806497 -0.000000000743 -790.305961806520 -0.000000000022 -790.305961806478 0.000000000041 -790.305961806 8 7.860635301519e+02 -4.752675470700e+03 1.717272723174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.15911 0.83115 0.82263 0.73879 0.99008 0.99890 1.13597 0.17274 0.18679 0.42375 1.17436 0.81378 0.71935 0.59669 0.85539 0.85670 0.86290 0.06226 0.02501 0.01682 1.17439 0.81389 0.74764 0.44065 0.87983 0.89790 0.80187 -0.12015 -0.24020 0.12661 1.17444 0.81386 0.75414 0.43331 0.81627 0.84422 0.90497 0.06511 -0.03868 -0.20211 1.17429 0.81382 0.74788 0.46612 0.92403 0.88323 0.82257 -0.07928 -0.07889 0.16745 1.17432 0.81385 0.74312 0.58796 0.91191 0.91766 0.79997 0.13348 0.23341 0.26351 1.17427 0.81421 0.72429 0.71775 0.92057 0.92477 0.85532 0.21743 0.26741 0.14493 1.17427 0.81421 0.72413 0.71882 0.90917 0.87683 0.91483 0.23755 0.16606 0.22275 1.17431 0.81393 0.75845 0.31875 0.81257 0.94356 0.84391 0.01063 -0.05417 0.16093 1.17436 0.81404 0.74559 0.58138 0.90548 0.91174 0.80134 0.05461 0.18951 0.24756 1.17428 0.81395 0.73861 0.42096 0.88169 0.88737 0.84622 -0.03806 -0.03264 0.19155 1.17431 0.81413 0.74167 0.53980 0.91291 0.90113 0.82079 0.10796 0.11796 0.25337 1.17438 0.81405 0.75522 0.33917 0.92904 0.79233 0.83620 -0.02450 -0.01120 0.19330 1.17438 0.81400 0.75176 0.54485 0.83870 0.86313 0.91323 0.18844 0.15447 0.13879 1.17437 0.81402 0.74885 0.56722 0.82705 0.85987 0.93099 0.15777 0.11779 0.22308 1.17418 0.81432 0.72148 0.71697 0.92853 0.88515 0.91864 0.24417 0.18422 0.22073 1.17416 0.81434 0.72091 0.71452 0.88612 0.92785 0.92740 0.18127 0.23747 0.21897 1.17441 0.81412 0.75383 0.53415 0.82248 0.85665 0.92618 0.12610 0.09078 0.14965 1.17441 0.81411 0.75311 0.53511 0.82953 0.86092 0.91366 0.20264 0.14103 0.02046 1.17441 0.81416 0.75375 0.53954 0.82968 0.86890 0.90577 0.17735 0.17652 0.01038 0.51580 0.22880 0.51252 0.28204 0.51226 0.25670 0.51121 0.25568 0.51133 0.25603 0.51259 0.27979 0.51222 0.25751 0.51902 0.24140 0.51596 0.26180 0.49531 0.20834 0.51580 0.23470 0.51876 0.23735 0.50885 0.25984 0.50861 0.25592 0.51206 0.27431 0.50746 0.25842 0.50955 0.24817 0.50751 0.25892 0.51674 0.26155 0.51681 0.26347 0.51637 0.25909 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 N C C C C 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 H H H H H H H H -0.459925 0.016728 0.477566 0.434480 0.158781 -0.579186 -0.760942 -0.758596 0.217123 -0.425595 0.116086 -0.384034 0.202016 -0.381746 -0.421005 -0.808393 -0.803001 -0.248337 -0.244989 -0.250459 0.255396 0.205433 0.231044 0.233107 0.232636 0.207623 0.230273 0.239582 0.222232 0.296346 0.249493 0.243891 0.231308 0.235474 0.213629 0.234121 0.242288 0.233574 0.221719 0.219718 0.224541 0.00000 1.05583001e+00 8.83264334e-02 -1.79972002e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6837 0.2245 -0.4574 2.7316 -100.5922 -112.3849 -117.0922 3.2125 -7.0913 -2.6743 9.4309 -2.3618 -7.0691 3.2125 -7.0913 -2.6743 123.0010 2.5095 -22.6572 2.5878 -11.4959 -20.2403 -13.0909 -6.7340 -14.0327 -15.6266 -5796.8267 -1893.5238 -763.9997 156.1160 -103.6853 51.5930 -48.9643 85.2584 -26.3684 -1234.4619 -1143.2252 -443.6143 -44.5458 24.0801 35.5633 0 -790.3059618 7.347E-9 1.194E-5 7.0116171,-1.7559181,-5.255699,2.3883887,-5.2722358,-1.9882787 C01 [X(C19H21N1)] 1.05583 0.0883264 -0.179972 @ 0.000028024 0.000007364 -0.000013114 -0.000020456 -0.000013968 -0.000025086 0.000012072 0.000016606 -0.000015596 -0.000019199 0.000010513 0.000066854 -0.000009023 -0.000016778 0.000010204 0.000013642 -0.000008201 -0.000001414 -0.000016894 0.000008242 0.000005691 0.000007028 0.000006029 0.000009458 -0.000011800 0.000023967 -0.000006521 -0.000023491 -0.000011087 0.000006791 -0.000003568 0.000006968 -0.000015032 0.000018384 -0.000002389 0.000000822 -0.000001023 -0.000007482 0.000020091 0.000005354 -0.000015771 -0.000020914 0.000032044 0.000009592 -0.000003469 0.000009465 0.000001461 -0.000003899 -0.000004585 0.000009345 -0.000004210 0.000020650 0.000015743 -0.000016745 -0.000008892 -0.000019006 -0.000017549 -0.000012967 -0.000005398 0.000021462 0.000004267 0.000004240 0.000000344 0.000007254 -0.000003977 -0.000006751 0.000002973 0.000002737 0.000005740 0.000001892 -0.000010540 0.000003983 0.000003488 0.000000598 -0.000004216 -0.000008917 -0.000008764 -0.000005854 -0.000005533 0.000007074 0.000002693 0.000004727 0.000001132 0.000003347 -0.000004128 -0.000002965 0.000000123 -0.000011064 0.000001721 0.000001087 -0.000009230 0.000001699 -0.000002970 -0.000007948 0.000001702 -0.000002340 0.000001580 -0.000002185 -0.000004161 0.000003367 -0.000002011 0.000004319 -0.000007004 0.000001273 0.000000367 -0.000000597 0.000001277 -0.000006009 0.000007683 0.000005466 0.000002287 -0.000002289 -0.000006285 0.000002607 -0.000002365 -0.000002678 0.000003792 0.000002901 -0.000002264 0.000000108 0.000004175 -0.000003001 0.000003680 242.20999999999987 AuxInfo=1/0/N:16,17,7,8,20,18,19,14,15,10,12,6,11,13,4,3,5,9,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41NCC3C3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s2;s2;s1s5;s3;s5;s9s10;s1s11;s4;s4;s11;s13;s14;s15;s18s19;s6;s7;s7;s7;s8;s8;s8;s10;s12;s1;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000267126 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.20999999999987 0 1 AuxInfo=1/0/N:16,17,7,8,20,18,19,14,15,10,12,6,11,13,4,3,5,9,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41NCC3C3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s2;s2;s1s5;s3;s5;s9s10;s1s11;s4;s4;s11;s13;s14;s15;s18s19;s6;s7;s7;s7;s8;s8;s8;s10;s12;s1;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6042.inp" -scrdir="/scratch/" chk=000267126-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267126 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 14 12 12 12 12 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 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000097 0.000032 0.035734 0.008441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.917658e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1459.0332598871 242 564 242 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:16,17,7,8,20,18,19,14,15,10,12,6,11,13,4,3,5,9,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41NCC3C3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s2;s2;s1s5;s3;s5;s9s10;s1s11;s4;s4;s11;s13;s14;s15;s18s19;s6;s7;s7;s7;s8;s8;s8;s10;s12;s1;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.752424 0.000000 4.204791 1.552939 0.000000 6.431078 1.550750 2.545552 0.000000 2.280272 3.867472 2.455309 4.358094 0.000000 3.613460 2.557394 1.415173 2.997481 1.415758 0.000000 6.329624 1.557840 2.508814 2.580627 4.420745 3.164556 0.000000 6.594957 1.559137 2.587412 2.498376 5.037259 3.890387 2.514378 0.000000 1.398497 4.381609 2.829839 5.149783 1.438722 2.460938 5.032372 5.198699 0.000000 3.772789 2.608696 1.428797 3.759242 2.822052 2.450367 3.497902 2.935308 2.415315 0.000000 2.287701 5.189695 3.871152 5.475150 1.455428 2.635811 5.610127 6.447757 2.335726 4.250739 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4.923359 4.347515 4.671282 7.262634 6.195525 6.973465 7.276583 8.259720 2.813339 1.415666 6.721692 9.553432 2.438138 0.000000 8.346402 4.410547 5.165436 2.861301 6.291315 5.151660 5.235982 5.044369 7.274040 6.332064 7.004523 7.308788 8.210885 2.449853 2.452979 6.798072 9.454594 1.415647 1.411606 0.000000 4.461666 2.741160 2.177848 2.724132 2.181550 1.096591 3.139306 4.246159 3.459144 3.446386 2.963697 3.963126 4.246529 3.209807 3.324218 3.101108 5.601961 4.096756 4.186941 4.526045 0.000000 7.428669 2.217790 3.493044 2.884887 5.497004 4.193766 1.106351 2.716398 6.117672 4.431456 6.665037 5.691196 7.713348 4.265252 2.849946 6.972793 9.153929 5.262235 4.198354 5.243214 4.038892 0.000000 6.170225 2.215934 2.791446 2.838098 4.129752 2.919970 1.104581 3.497321 4.989440 3.963997 5.111784 4.944808 6.235762 4.142626 2.924481 5.297702 7.612017 5.158687 4.242679 5.207856 2.614235 1.796118 0.000000 6.120937 2.188044 2.693591 3.526647 4.498184 3.468347 1.104418 2.784357 4.856646 3.283839 5.720998 4.367635 6.562006 4.725431 4.030067 6.310071 7.987262 5.975578 5.444698 6.283841 3.707500 1.787062 1.783601 0.000000 7.646398 2.190894 3.533151 2.678203 5.967576 4.717780 2.786172 1.104627 6.248910 4.030981 7.334937 5.440991 8.214179 3.430807 3.298187 7.918163 9.715288 4.464671 4.367474 4.865205 4.874552 2.533558 3.775455 3.219536 0.000000 6.580073 2.215023 2.896040 3.481454 5.265698 4.272713 2.711338 1.105693 5.208651 2.843931 6.705768 4.184800 7.359044 4.178492 4.434862 7.560750 8.845579 5.480511 5.683282 6.130329 4.783898 2.950416 3.766627 2.526592 1.786050 0.000000 6.516863 2.218861 2.839010 2.789330 5.135746 4.124393 3.497904 1.104520 5.159672 2.928280 6.540360 4.232777 7.232615 2.899367 3.974986 7.344446 8.711018 4.110708 4.934055 4.997019 4.576929 3.772856 4.383563 3.772403 1.785011 1.795019 0.000000 4.691373 2.818499 2.187883 4.066975 3.916128 3.441810 3.704020 2.532663 3.401620 1.094088 5.341843 2.156386 5.685117 4.306330 5.359535 6.498928 7.116955 5.690305 6.529263 6.676450 4.351222 4.456505 4.417516 3.382472 3.611427 2.185000 2.440440 0.000000 2.912117 4.790599 3.476383 5.867110 3.486986 3.962624 5.541581 4.949538 2.192989 2.182950 4.526896 1.096078 4.242056 5.854126 7.179555 5.983118 5.430497 7.126954 8.255735 8.241726 5.059071 6.502807 5.902221 5.103563 6.049846 4.631150 4.740640 2.484309 0.000000 1.017476 6.518019 4.968620 7.277038 3.266004 4.545141 7.112970 7.208252 2.156268 4.296698 3.262755 2.931769 2.161024 7.156240 8.426600 4.689711 2.787031 8.192724 9.326850 9.230747 5.443540 8.204206 7.032666 6.806553 8.290004 7.095061 7.066573 5.074533 2.901658 0.000000 5.722298 2.740356 2.748319 2.177007 4.120004 3.221778 4.248856 3.100989 4.551787 3.375142 5.226063 4.255107 6.065914 1.096608 3.426241 5.773812 7.443673 2.172567 3.909744 3.440555 3.416048 4.772204 4.594305 4.879594 3.653578 4.010646 2.566389 3.673576 5.031699 6.432627 0.000000 7.873953 2.831760 4.061917 2.182378 5.658586 4.270614 2.542623 3.738123 6.644754 5.364671 6.584779 6.542311 7.848737 3.432084 1.094675 6.495832 9.220623 3.911696 2.167173 3.434970 3.631177 2.212325 2.430193 3.622777 3.430909 4.486309 4.452776 5.642688 7.512382 8.780634 4.341672 0.000000 4.357098 5.599660 4.728869 5.637687 2.975869 3.350285 5.585322 7.095513 4.227419 5.574688 2.171344 5.397441 3.325440 5.975047 5.936875 1.107464 4.052319 6.560857 6.524615 6.824936 2.960714 6.489868 4.733411 5.873004 7.766882 7.447352 7.432222 6.632725 6.357616 5.304299 6.088460 6.047001 0.000000 4.361414 5.586179 4.698237 5.279904 2.959997 3.319866 6.016589 7.003477 4.219652 5.550896 2.170124 5.382647 3.336832 5.198100 5.691588 1.107151 4.076161 5.547623 6.011107 5.951048 2.912609 6.897558 5.325495 6.483909 7.676567 7.544300 7.102410 6.606306 6.345065 5.311390 5.245221 6.111523 1.779195 0.000000 4.131738 6.846497 5.756728 6.813535 3.538362 4.372101 7.094264 8.251804 4.497375 6.358898 2.176630 5.856338 2.778874 6.827747 7.264517 1.104078 2.930391 7.291137 7.700803 7.720844 4.204065 8.051501 6.350021 7.346902 9.015960 8.619005 8.395253 7.452724 6.676867 4.938992 6.756901 7.548861 1.782522 1.782861 0.000000 2.868056 8.160311 6.691682 8.706959 4.365163 5.743255 8.444735 9.217144 4.126861 6.506353 3.354662 5.357953 2.174020 8.704373 9.560276 4.055768 1.107813 9.537568 10.326667 10.324425 6.246954 9.539476 7.996218 8.234478 10.214248 9.203946 9.256414 7.458816 5.620856 2.885758 8.228825 9.803067 4.599539 4.958074 3.667826 0.000000 3.439718 7.990936 6.627880 8.227274 4.172692 5.439954 8.344422 9.207204 4.447222 6.769473 2.804617 5.834637 2.151305 8.124341 8.938200 2.924070 1.101831 8.739310 9.501496 9.416223 5.680068 9.399912 7.765677 8.364629 10.124670 9.399592 9.228956 7.817615 6.345341 3.844245 7.777809 9.257906 3.653939 3.678177 2.223589 1.781092 0.000000 2.861423 8.178064 6.692489 8.508373 4.368352 5.747325 8.764697 9.172572 4.124261 6.502863 3.360515 5.351615 2.174053 8.216570 9.441307 4.066619 1.107801 8.897505 10.041775 9.798088 6.249154 9.852049 8.389401 8.707388 10.174198 9.307117 9.017659 7.452574 5.609535 2.872494 7.648607 9.875486 4.947598 4.642296 3.669712 1.786380 1.781268 0.000000 7.592376 4.737769 5.027546 3.456547 5.926585 5.084299 6.020908 5.135018 6.626301 5.841077 6.649051 6.603591 7.609191 2.173848 3.913462 6.730935 8.798985 1.096293 3.434136 2.181319 4.820742 6.289898 6.154532 6.891971 5.264668 6.187946 4.643325 6.163208 7.391647 8.349729 2.496795 5.007974 7.090587 5.861477 7.582201 9.741452 8.895980 8.910496 0.000000 9.305922 4.783792 5.838947 3.454076 7.066171 5.790069 4.955495 5.542467 8.191654 7.167698 7.743163 8.253396 9.075839 3.909761 2.177529 7.337770 10.326213 3.434872 1.096463 2.177709 4.957140 4.649303 4.746212 6.056680 5.115987 6.504521 5.900802 7.499441 9.250403 10.253093 5.006137 2.485669 7.031463 6.626970 8.273402 11.083207 10.194497 10.864062 4.345027 0.000000 9.210481 5.506381 6.225360 3.957279 7.196990 6.131540 6.300916 6.094453 8.206834 7.374041 7.791078 8.300727 8.994343 3.444419 3.447989 7.461013 10.160832 2.185279 2.181990 1.095979 5.460789 6.258658 6.225616 7.360938 5.859317 7.188498 5.991383 7.723498 9.224685 10.094039 4.346798 4.339334 7.521384 6.528992 8.305709 11.077322 10.050958 10.458016 2.518489 2.514904 0.000000 C19H21N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:16,17,7,8,20,18,19,14,15,10,12,6,11,13,4,3,5,9,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41NCC3C3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s2;s2;s1s5;s3;s5;s9s10;s1s11;s4;s4;s11;s13;s14;s15;s18s19;s6;s7;s7;s7;s8;s8;s8;s10;s12;s1;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5912761 0.2024063 0.1732679 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= 13203 NPrTT= 66913 LenC2= 11786 LenP2D= 37905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.88D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.930739667821 -790.044490628521 -0.113750960701 -790.233233294464 -0.188742665942 -789.670825688049 0.562407606415 -790.237236229913 -0.566410541865 -790.305500497265 -0.068264267352 -790.305827110269 -0.000326613004 -790.305868978169 -0.000041867899 -790.305876563516 -0.000007585347 -790.305955507538 -0.000078944022 -790.305955655490 -0.000000147953 -790.305955712375 -0.000000056885 -790.305955895111 -0.000000182735 -790.305955905026 -0.000000009916 -790.305955905627 -0.000000000600 -790.305955905686 -0.000000000059 -790.305955905686 0.000000000000 -790.305955906 17 7.860635016813e+02 -4.752675157890e+03 1.717272440416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469270. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 5.01D+02 1.12D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.33D+02 2.22D+00. 123 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 4.97D-01 6.54D-02. 123 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 2.81D-04 1.42D-03. 71 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.97D-08 1.51D-05. 8 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 2.12D-12 8.98D-08. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.12D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 574 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.252 4.254 209.628 -17.152 -8.278 158.445 458.609 18.755 398.281 -57.699 -32.029 306.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3905.900S Fri Mar 2 23:16:11 2018 -14.02876 -9.93118 -9.92475 -9.91507 -9.90243 -9.90162 -9.89612 -9.89533 -9.89502 -9.89490 -9.89311 -9.89236 -9.89018 -9.88925 -9.88871 -9.88715 -9.88406 -9.88395 -9.87681 -9.87570 -0.88526 -0.77417 -0.75486 -0.72230 -0.71660 -0.67830 -0.66285 -0.65428 -0.64944 -0.63152 -0.61144 -0.60204 -0.55731 -0.53842 -0.53014 -0.51622 -0.49839 -0.48032 -0.47064 -0.45014 -0.41983 -0.41078 -0.39522 -0.39094 -0.38983 -0.38710 -0.38141 -0.37526 -0.36194 -0.35880 -0.35693 -0.34986 -0.34923 -0.33943 -0.33740 -0.33320 -0.32317 -0.31936 -0.31700 -0.30794 -0.29797 -0.28928 -0.28528 -0.27848 -0.26769 -0.26544 -0.22929 -0.21481 -0.20826 -0.18186 -0.16417 -0.03346 -0.02708 -0.02453 -0.00011 0.03941 0.05897 0.08381 0.08776 0.09952 0.10307 0.10855 0.11659 0.11805 0.12641 0.13495 0.13736 0.14182 0.14456 0.14589 0.14641 0.15276 0.15480 0.16280 0.16390 0.16884 0.17318 0.17725 0.18055 0.18964 0.19194 0.20194 0.20270 0.21115 0.21234 0.21551 0.22412 0.23065 0.24034 0.24245 0.24919 0.25653 0.26089 0.26714 0.27115 0.27957 0.28381 0.29145 0.29517 0.30251 0.30907 0.31326 0.31920 0.32585 0.32966 0.34710 0.35080 0.35480 0.35902 0.36267 0.37232 0.37569 0.37902 0.38179 0.38768 0.39100 0.39865 0.40333 0.41086 0.41606 0.41862 0.42441 0.42653 0.43590 0.44089 0.44308 0.45194 0.45973 0.46136 0.46434 0.47363 0.49030 0.49248 0.50267 0.51463 0.52094 0.52581 0.53648 0.54212 0.56356 0.56653 0.58397 0.60540 0.61877 0.62200 0.63312 0.63827 0.64222 0.64720 0.65937 0.68021 0.69347 0.71512 0.72577 0.74111 0.76985 0.80310 0.81489 0.83047 0.84641 0.88611 0.89904 0.91187 0.91915 0.93586 0.94377 0.95708 0.96620 0.97997 1.00027 1.00491 1.02154 1.02810 1.03986 1.05806 1.06568 1.07034 1.08191 1.09701 1.10057 1.10317 1.11938 1.13668 1.15472 1.16108 1.16660 1.18821 1.19401 1.21310 1.22173 1.22573 1.24597 1.28695 1.31028 1.32557 1.34841 1.39044 1.44754 1.46435 1.50813 1.52471 1.53748 22.31708 22.39426 22.51405 22.57015 22.57252 22.59261 22.60549 22.62451 22.63449 22.64434 22.64949 22.67785 22.69812 22.70074 22.76192 22.77023 22.79328 22.79432 22.83090 31.52144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 N C C C C 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 H H H H H H H H -0.459933 0.016842 0.477819 0.434403 0.158650 -0.579313 -0.761035 -0.758585 0.217018 -0.425536 0.116005 -0.383979 0.202015 -0.381675 -0.421013 -0.808389 -0.802971 -0.248329 -0.245031 -0.250402 0.255412 0.205440 0.231054 0.233101 0.232629 0.207610 0.230272 0.239582 0.222227 0.296351 0.249464 0.243895 0.231316 0.235480 0.213654 0.234119 0.242297 0.233562 0.221717 0.219739 0.224516 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 N C C C C C C C C C C C C C C C C C C C -0.163582 0.016842 0.477819 0.434403 0.158650 -0.323901 -0.091439 -0.088074 0.217018 -0.185954 0.116005 -0.161752 0.202015 -0.132211 -0.177118 -0.127939 -0.092994 -0.026611 -0.025292 -0.025886 0.00000 1.06024037e+00 9.15580421e-02 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