Gaussian 09 GINC-KIMIK2123 CBGUSER 000045605 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.15249999999997 0 1 AuxInfo=1/0/N:15,10,13,14,11,12,3,9,5,8,4,6,7,1,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3/rA:33NNCC3CC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s6;s2s4;s1;s9;s6;s7;s11;s12s13;s10;s3;s3;s5;s5;s8;s1;s9;s9;s2;s10;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17059.inp" -scrdir="/scratch/" chk=000045605.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000045605 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 5 9 21 7 8 24 4 5 16 17 6 8 18 19 7 11 12 20 10 22 23 15 25 26 13 27 14 28 14 29 30 31 32 33 1.459 1.4558 1.0196 1.3767 1.3691 1.0107 1.477 1.5397 1.0976 1.0983 1.423 1.3758 1.0977 1.0977 1.3965 1.4091 1.3995 1.0812 1.5265 1.0968 1.097 1.521 1.0969 1.0967 1.3996 1.0862 1.3978 1.0848 1.3935 1.0869 1.0871 1.0947 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 7 7 8 4 4 4 5 5 16 3 3 6 1 1 1 3 3 18 4 4 7 2 2 6 2 2 4 1 1 1 10 10 22 9 9 9 15 15 25 6 6 13 7 7 14 11 11 14 12 12 13 10 10 10 31 31 32 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 21 21 8 24 24 5 16 17 16 17 17 6 8 8 3 18 19 18 19 19 7 11 11 6 12 12 4 20 20 10 22 23 22 23 23 15 25 26 25 26 26 13 27 27 14 28 28 14 29 29 13 30 30 31 32 33 32 33 33 110.8652 109.695 109.9326 110.1776 124.8623 124.9601 112.9485 109.8154 109.3224 109.4842 109.1479 105.8751 126.5632 125.7212 107.7155 111.8993 110.0357 109.6848 109.0645 108.8203 107.2135 107.0669 134.1648 118.7682 107.1114 130.2263 122.6623 107.9285 120.4575 131.6139 110.3058 110.0795 110.222 109.0467 109.325 107.8126 111.3513 110.1522 110.07 108.8772 109.1021 107.1841 119.198 120.9829 119.819 117.5493 121.4657 120.985 120.7842 119.5217 119.6941 121.038 119.3998 119.5622 111.0083 111.0167 110.2509 108.3181 108.0737 108.0662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 21 21 21 5 5 5 21 21 21 8 8 24 24 7 7 24 24 5 5 16 16 17 17 4 4 4 16 16 16 17 17 17 3 3 8 8 3 3 6 6 4 4 11 11 4 4 7 7 2 2 6 6 1 1 1 22 22 22 23 23 23 9 9 9 25 25 25 26 26 26 6 6 27 27 7 7 28 28 11 11 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 3 18 19 3 18 19 10 22 23 10 22 23 6 12 6 12 4 20 4 20 6 8 6 8 6 8 1 18 19 1 18 19 1 18 19 7 11 7 11 2 20 2 20 2 12 2 12 13 27 13 27 14 28 14 28 15 25 26 15 25 26 15 25 26 31 32 33 31 32 33 31 32 33 14 29 14 29 13 30 13 30 12 30 12 30 179.5679 -59.0122 58.6987 -58.8345 62.5854 -179.7037 -179.7119 -59.3313 59.4684 58.8301 179.2107 -61.9896 0.0004 -179.9974 -179.9907 0.0115 -0.0079 -179.9573 179.9832 0.0338 -89.9859 90.0054 32.5331 -147.4756 148.2837 -31.725 -178.7601 59.2616 -57.3908 58.5361 -63.4422 179.9054 -56.9314 -178.9097 64.438 179.9808 -0.0043 -0.0118 -179.9969 -179.9806 -0.0389 0.012 179.9538 0.007 -179.995 179.9948 -0.0072 179.9871 0.0806 0.0033 -179.9031 179.9993 -0.0034 0.0018 179.9991 -179.1224 -58.2254 59.7526 59.8787 -179.2244 -61.2464 -57.7678 63.1291 -178.8929 -60.2198 60.3246 -179.9496 178.1391 -61.3164 58.4094 61.4692 -177.9863 -58.2605 0.0058 -179.9817 179.9134 -0.0741 0.0076 179.9919 -179.9897 -0.0054 -0.0115 -179.9958 179.9759 -0.0084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7027 LenP2D= 23058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.08D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00259 0.00375 0.00446 0.00518 0.00916 0.01465 0.01933 0.01960 0.02014 0.02041 0.02059 0.02093 0.02108 0.02128 0.02136 0.02151 0.02213 0.02322 0.03614 0.03647 0.04135 0.04337 0.04499 0.04859 0.05470 0.05524 0.05563 0.05590 0.05613 0.08218 0.09158 0.09237 0.09596 0.11824 0.12229 0.12676 0.12760 0.13034 0.15471 0.15986 0.15999 0.16000 0.16002 0.16002 0.16012 0.16039 0.16097 0.20616 0.21948 0.22001 0.22072 0.22116 0.22607 0.22967 0.24321 0.24467 0.24804 0.26526 0.28511 0.29814 0.30388 0.33759 0.33887 0.33922 0.33957 0.34001 0.34006 0.34061 0.34106 0.34283 0.34294 0.34367 0.34991 0.35164 0.35212 0.35283 0.35419 0.35877 0.37223 0.37638 0.38901 0.40149 0.41403 0.44022 0.44406 0.45332 0.45866 0.46055 0.46402 0.47814 0.50424 0.50617 RFO step: Lambda=-3.92028309D-08. 1 2 3 0.00152537 0.00000161 0.00000000 0.00000129 0.00000035 0.00000035 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 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 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 2.79443 2.79561 1.94893 2.64468 2.65533 1.92208 2.85130 2.92911 2.09952 2.08900 2.75095 2.63559 2.11480 2.09236 2.72351 2.68535 2.66968 2.05764 2.91312 2.09551 2.11910 2.91724 2.09832 2.09085 2.66123 2.07135 2.66414 2.07119 2.69701 2.07078 2.07088 2.09072 2.09094 2.08831 2.00417 1.93958 1.93682 1.90445 2.19005 2.18858 1.97830 1.91456 1.93267 1.89328 1.88248 1.85818 2.21557 2.21110 1.85644 1.92871 1.97369 1.88862 1.90945 1.90312 1.85779 1.87811 2.33196 2.07307 1.86794 2.27794 2.13729 1.91783 2.11233 2.25302 1.94178 1.88352 1.96831 1.90639 1.90446 1.85658 1.96429 1.90616 1.89310 1.90973 1.92743 1.86009 2.07828 2.10409 2.10081 2.04955 2.12436 2.10928 2.11339 2.09103 2.07877 2.11478 2.08477 2.08363 1.93726 1.94095 1.94150 1.87932 1.88040 1.88170 3.11744 -1.01859 1.03488 -0.94943 1.19772 -3.03200 -3.13168 -1.04056 1.00496 0.93379 3.02491 -1.21275 0.00247 -3.13412 3.12961 -0.00698 -0.00306 3.13590 -3.13022 0.00874 -1.27631 1.85046 0.84270 -2.31372 2.88859 -0.26783 -3.13829 0.96082 -1.06451 1.01398 -1.17009 3.08776 -0.99206 3.10705 1.08172 3.12842 -0.02368 -0.00079 3.13030 -3.12691 0.01759 0.00233 -3.13636 -0.00103 3.13605 -3.13394 0.00314 -3.13132 0.00720 -0.00115 3.13737 3.13403 -0.00629 -0.00189 3.14098 3.13840 -1.02019 1.00053 1.06090 -3.09769 -1.07697 -0.96204 1.16256 -3.09991 -1.04303 1.04883 -3.13663 3.11759 -1.07373 1.02399 1.07539 -3.11593 -1.01821 -0.00194 3.14030 -3.14046 0.00178 -0.00129 -3.14156 3.13904 -0.00123 0.00325 -3.13967 -3.13898 0.00129 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00009 0.00005 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00001 -0.00008 -0.00005 0.00003 0.00003 -0.00003 -0.00004 0.00000 -0.00004 0.00004 -0.00002 -0.00007 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00006 -0.00008 -0.00004 0.00006 -0.00002 0.00004 -0.00002 0.00002 -0.00004 -0.00011 0.00012 0.00006 -0.00011 0.00004 -0.00015 -0.00003 0.00003 0.00002 0.00011 0.00004 -0.00005 0.00007 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00008 -0.00010 -0.00012 -0.00011 0.00005 0.00012 0.00014 -0.00007 0.00008 -0.00004 -0.00008 0.00001 0.00009 -0.00006 0.00003 -0.00005 0.00001 0.00004 -0.00001 -0.00002 -0.00002 0.00008 -0.00007 -0.00002 0.00005 -0.00003 0.00003 -0.00007 0.00002 -0.00002 0.00000 0.00004 0.00011 0.00000 0.00005 -0.00004 -0.00015 -0.00010 0.00034 0.00035 0.00022 0.00049 0.00049 0.00037 -0.00018 -0.00012 0.00010 0.00016 0.00023 0.00011 -0.00005 -0.00016 0.00078 0.00043 0.00073 0.00039 0.00088 0.00053 -0.00008 0.00005 -0.00007 -0.00005 0.00008 -0.00004 -0.00011 0.00002 -0.00010 -0.00022 -0.00018 0.00007 0.00011 0.00011 0.00023 -0.00018 -0.00006 0.00006 0.00001 0.00003 -0.00002 -0.00001 -0.00007 0.00004 -0.00003 -0.00006 -0.00003 0.00000 0.00004 0.00032 0.00035 0.00021 0.00045 0.00048 0.00034 0.00039 0.00043 0.00029 -0.00017 -0.00022 -0.00021 -0.00017 -0.00023 -0.00021 -0.00016 -0.00021 -0.00019 -0.00003 -0.00002 0.00004 0.00004 0.00000 0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00006 -0.00006 -0.00003 0.00000 0.00001 -0.00007 0.00006 -0.00002 0.00002 -0.00004 0.00005 -0.00002 -0.00004 -0.00002 0.00001 0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00012 0.00007 0.00007 0.00002 -0.00001 0.00000 -0.00010 0.00010 0.00003 -0.00011 0.00012 -0.00003 -0.00008 0.00010 -0.00002 0.00000 0.00010 -0.00008 -0.00001 -0.00007 0.00005 0.00003 -0.00007 0.00004 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00003 -0.00002 -0.00005 0.00002 0.00002 -0.00002 -0.00004 0.00006 0.00002 -0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00006 0.00003 -0.00003 -0.00001 -0.00005 -0.00027 -0.00021 -0.00014 -0.00001 0.00005 0.00012 0.00143 0.00142 0.00146 0.00117 0.00116 0.00120 0.00000 0.00006 0.00029 0.00035 -0.00001 -0.00036 -0.00030 -0.00065 0.00112 0.00093 0.00098 0.00079 0.00101 0.00083 0.00000 -0.00012 -0.00014 0.00002 -0.00010 -0.00012 0.00005 -0.00007 -0.00009 -0.00016 -0.00022 -0.00001 -0.00007 0.00017 0.00055 0.00001 0.00040 0.00000 -0.00005 0.00006 0.00000 0.00006 0.00019 0.00000 0.00013 -0.00008 -0.00004 -0.00002 0.00003 0.00011 0.00020 0.00010 0.00011 0.00019 0.00010 0.00013 0.00021 0.00012 -0.00021 -0.00021 -0.00021 -0.00025 -0.00025 -0.00025 -0.00022 -0.00023 -0.00023 0.00002 0.00003 -0.00011 -0.00010 0.00003 0.00001 -0.00001 -0.00004 -0.00003 -0.00001 -0.00004 -0.00002 0.00009 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00004 -0.00001 -0.00002 -0.00003 -0.00004 -0.00006 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00009 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00013 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00006 0.00008 0.00004 -0.00015 0.00001 0.00009 -0.00002 -0.00001 0.00003 -0.00016 0.00008 -0.00005 0.00001 0.00004 0.00009 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00009 -0.00009 -0.00009 -0.00011 0.00007 0.00009 0.00008 -0.00005 0.00010 -0.00006 -0.00011 0.00007 0.00010 -0.00012 0.00000 -0.00006 0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00008 -0.00006 0.00001 0.00004 -0.00005 0.00002 -0.00001 0.00005 -0.00005 -0.00001 -0.00001 -0.00016 -0.00021 -0.00009 -0.00005 -0.00010 0.00002 0.00177 0.00177 0.00168 0.00166 0.00165 0.00157 -0.00017 -0.00005 0.00039 0.00051 0.00022 -0.00025 -0.00034 -0.00081 0.00189 0.00136 0.00171 0.00118 0.00189 0.00136 -0.00008 -0.00007 -0.00021 -0.00003 -0.00002 -0.00015 -0.00006 -0.00005 -0.00018 -0.00038 -0.00040 0.00006 0.00004 0.00027 0.00078 -0.00017 0.00034 0.00007 -0.00004 0.00009 -0.00002 0.00006 0.00012 0.00003 0.00010 -0.00015 -0.00006 -0.00001 0.00007 0.00043 0.00055 0.00032 0.00056 0.00067 0.00044 0.00052 0.00064 0.00041 -0.00038 -0.00044 -0.00042 -0.00042 -0.00048 -0.00046 -0.00038 -0.00044 -0.00042 -0.00001 0.00000 -0.00008 -0.00006 0.00004 0.00003 -0.00005 -0.00006 -0.00002 -0.00001 -0.00004 -0.00003 2.79452 2.79564 1.94893 2.64467 2.65534 1.92208 2.85125 2.92915 2.09951 2.08898 2.75092 2.63555 2.11474 2.09235 2.72352 2.68533 2.66966 2.05763 2.91311 2.09551 2.11907 2.91715 2.09833 2.09085 2.66120 2.07137 2.66413 2.07119 2.69704 2.07078 2.07088 2.09073 2.09096 2.08831 2.00430 1.93958 1.93682 1.90444 2.19009 2.18856 1.97824 1.91464 1.93272 1.89313 1.88249 1.85827 2.21555 2.21109 1.85647 1.92855 1.97376 1.88857 1.90946 1.90316 1.85788 1.87808 2.33196 2.07309 1.86795 2.27796 2.13726 1.91783 2.11242 2.25292 1.94169 1.88342 1.96838 1.90648 1.90454 1.85653 1.96439 1.90610 1.89299 1.90980 1.92753 1.85997 2.07829 2.10403 2.10087 2.04956 2.12435 2.10927 2.11338 2.09110 2.07870 2.11478 2.08482 2.08359 1.93728 1.94094 1.94155 1.87927 1.88040 1.88168 3.11729 -1.01880 1.03479 -0.94948 1.19762 -3.03198 -3.12991 -1.03880 1.00664 0.93545 3.02656 -1.21118 0.00229 -3.13417 3.13000 -0.00647 -0.00284 3.13565 -3.13056 0.00793 -1.27442 1.85182 0.84441 -2.31254 2.89048 -0.26647 -3.13837 0.96075 -1.06472 1.01396 -1.17011 3.08761 -0.99211 3.10700 1.08153 3.12804 -0.02409 -0.00072 3.13034 -3.12664 0.01837 0.00216 -3.13602 -0.00096 3.13601 -3.13386 0.00312 -3.13126 0.00732 -0.00112 3.13746 3.13388 -0.00635 -0.00190 3.14105 3.13883 -1.01964 1.00085 1.06146 -3.09701 -1.07652 -0.96152 1.16319 -3.09950 -1.04341 1.04840 -3.13705 3.11716 -1.07421 1.02352 1.07501 -3.11637 -1.01864 -0.00195 3.14031 -3.14054 0.00172 -0.00125 -3.14153 3.13899 -0.00129 0.00323 -3.13968 -3.13902 0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.006191 0.001525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.323194e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 5 9 21 7 8 24 4 5 16 17 6 8 18 19 7 11 12 20 10 22 23 15 25 26 13 27 14 28 14 29 30 31 32 33 1.4788 1.4794 1.0313 1.3995 1.4051 1.0171 1.5088 1.55 1.111 1.1055 1.4557 1.3947 1.1191 1.1072 1.4412 1.421 1.4127 1.0889 1.5416 1.1089 1.1214 1.5437 1.1104 1.1064 1.4083 1.0961 1.4098 1.096 1.4272 1.0958 1.0959 1.1064 1.1065 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 7 7 8 4 4 4 5 5 16 3 3 6 1 1 1 3 3 18 4 4 7 2 2 6 2 2 4 1 1 1 10 10 22 9 9 9 15 15 25 6 6 13 7 7 14 11 11 14 12 12 13 10 10 10 31 31 32 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 21 21 8 24 24 5 16 17 16 17 17 6 8 8 3 18 19 18 19 19 7 11 11 6 12 12 4 20 20 10 22 23 22 23 23 15 25 26 25 26 26 13 27 27 14 28 28 14 29 29 13 30 30 31 32 33 32 33 33 114.8303 111.1295 110.9719 109.1171 125.4807 125.3965 113.348 109.6963 110.734 108.4768 107.8581 106.4659 126.9429 126.6868 106.3662 110.5067 113.084 108.2101 109.4033 109.0407 106.4438 107.6075 133.6117 118.7783 107.0251 130.5166 122.4577 109.8838 121.0275 129.0885 111.2561 107.9179 112.7757 109.228 109.1177 106.3745 112.5452 109.215 108.4669 109.4196 110.4333 106.5752 119.0768 120.5556 120.3673 117.4304 121.7167 120.8528 121.0886 119.8069 119.1045 121.1678 119.4487 119.3835 110.9968 111.2082 111.2398 107.6772 107.7392 107.8133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 21 21 21 5 5 5 21 21 21 8 8 24 24 7 7 24 24 5 5 16 16 17 17 4 4 4 16 16 16 17 17 17 3 3 8 8 3 3 6 6 4 4 11 11 4 4 7 7 2 2 6 6 1 1 1 22 22 22 23 23 23 9 9 9 25 25 25 26 26 26 6 6 27 27 7 7 28 28 11 11 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 3 18 19 3 18 19 10 22 23 10 22 23 6 12 6 12 4 20 4 20 6 8 6 8 6 8 1 18 19 1 18 19 1 18 19 7 11 7 11 2 20 2 20 2 12 2 12 13 27 13 27 14 28 14 28 15 25 26 15 25 26 15 25 26 31 32 33 31 32 33 31 32 33 14 29 14 29 13 30 13 30 12 30 12 178.6163 -58.361 59.2941 -54.3985 68.6243 -173.7207 -179.4321 -59.6199 57.58 53.5022 173.3145 -69.4856 0.1414 -179.5717 179.3134 -0.3997 -0.1756 179.6736 -179.3484 0.5008 -73.127 106.0235 48.2833 -132.5662 165.504 -15.3455 -179.8108 55.0511 -60.9922 58.097 -67.0411 176.9156 -56.8408 178.0211 61.9778 179.245 -1.357 -0.045 179.353 -179.1589 1.0076 0.1335 -179.7 -0.0589 179.6827 -179.5616 0.18 -179.4114 0.4126 -0.066 179.7579 179.5667 -0.3602 -0.1082 179.9649 179.8169 -58.4527 57.3261 60.7852 -177.4844 -61.7056 -55.1208 66.6097 -177.6115 -59.7614 60.0937 -179.7158 178.6245 -61.5205 58.67 61.6152 -178.5298 -58.3393 -0.111 179.926 -179.9352 0.1018 -0.0739 -179.998 179.8536 -0.0704 0.1863 -179.8896 -179.8505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:15,10,13,14,11,12,3,9,5,8,4,6,7,1,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3/rA:33NNCC3CC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s6;s2s4;s1;s9;s6;s7;s11;s12s13;s10;s3;s3;s5;s5;s8;s1;s9;s9;s2;s10;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.849931 0.000000 2.484919 3.651336 0.000000 3.799765 2.219640 1.477047 0.000000 1.458953 4.472676 1.539684 2.515099 0.000000 4.745922 2.230866 2.590504 1.422987 3.445540 0.000000 5.909439 1.376666 3.703544 2.267501 4.522932 1.396503 0.000000 4.684667 1.369073 2.539162 1.375794 3.399429 2.260342 2.251620 0.000000 1.455766 6.798111 3.780080 4.914961 2.400152 5.760605 6.855823 5.702272 0.000000 2.447859 8.193474 4.932169 6.220975 3.753338 7.099372 8.258326 7.030342 1.526547 0.000000 5.077265 3.557543 3.289322 2.608544 3.963247 1.409099 2.414513 3.655158 6.018225 7.269675 0.000000 7.119750 2.518415 4.988567 3.611950 5.740402 2.453257 1.399527 3.621724 7.999230 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0.24653 0.52046 0.25080 0.52054 0.25458 0.52036 0.25379 0.51530 0.27453 0.51550 0.27604 0.51583 0.26396 -0.6679 0.9929 1.0758 1.6092 -85.5796 -80.1665 -93.6481 -9.2384 -3.9730 6.2941 0.8852 6.2982 -7.1834 -9.2384 -3.9730 6.2941 -97.6470 25.8863 -5.4638 -46.5408 8.8729 26.2187 -14.0722 4.2479 4.0403 -2.0945 -6252.6817 -761.4911 -312.0975 -34.0901 -150.1934 -6.2328 31.3112 -22.1259 5.3918 -1131.9776 -1153.9348 -199.3182 59.3156 -27.8956 -10.2650 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 0 184.15249999999997 AuxInfo=1/0/N:15,10,13,14,11,12,3,9,5,8,4,6,7,1,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3/rA:33NNCC3CC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s6;s2s4;s1;s9;s6;s7;s11;s12s13;s10;s3;s3;s5;s5;s8;s1;s9;s9;s2;s10;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.016073 0.000000 2.489013 3.755345 0.000000 3.844793 2.291869 1.508841 0.000000 1.478751 4.641304 1.550019 2.555957 0.000000 4.722259 2.284039 2.652553 1.455742 3.377295 0.000000 5.979967 1.399502 3.806049 2.337862 4.568547 1.441221 0.000000 4.852901 1.405143 2.595425 1.394692 3.590952 2.282221 2.284970 0.000000 1.479372 7.090649 3.846161 5.045103 2.492499 5.775874 6.998304 6.008680 0.000000 2.493689 8.453367 4.976335 6.328226 3.846114 7.126598 8.397176 7.287504 1.541555 0.000000 4.946964 3.619674 3.347551 2.644291 3.768083 1.421027 2.463403 3.688559 5.856380 7.154629 0.000000 7.158062 2.554088 5.098333 3.690873 5.746800 2.501669 1.412733 3.671818 8.085441 9.509291 2.884014 0.000000 6.295612 4.177041 4.735849 3.858670 5.105051 2.438771 2.799441 4.650572 7.097342 8.411544 1.408264 2.471258 0.000000 7.271342 3.766886 5.453734 4.262365 5.947314 2.835879 2.412132 4.643753 8.107942 9.495248 2.468956 1.409804 1.427197 0.000000 3.872055 9.640673 6.348958 7.605718 5.057348 8.310907 9.545630 8.538367 2.566003 1.543736 8.257874 10.586655 9.423042 10.511605 0.000000 2.709845 4.374492 1.111019 2.154284 2.174502 2.904460 4.194843 3.362634 4.112570 5.057560 3.231442 5.358719 4.611080 5.505024 6.488925 0.000000 2.687957 4.098894 1.105452 2.163247 2.162289 3.528890 4.474556 2.749790 4.078866 5.019345 4.385656 5.843436 5.750824 6.360040 6.445069 1.775564 0.000000 2.176415 4.726533 2.192600 2.776188 1.119104 3.089958 4.340985 3.950755 2.803154 4.232794 3.122735 5.324701 4.355520 5.307167 5.273385 2.554893 3.090702 0.000000 2.106179 4.520322 2.179064 2.811489 1.107229 3.727092 4.665014 3.476998 2.729394 4.143880 4.346688 5.870516 5.596167 6.245882 5.189266 3.087265 2.496272 1.783218 0.000000 5.053843 2.176534 3.004958 2.246287 3.966068 3.351608 3.311498 1.088855 6.201759 7.382856 4.739660 4.654615 5.738240 5.703509 8.639997 3.856317 2.744625 4.556823 3.684166 0.000000 1.031332 6.368342 2.671333 4.094771 2.085632 4.852106 6.206815 5.237581 2.084306 2.672269 4.888148 7.331860 6.228704 7.319138 4.125769 2.449623 2.941083 2.550342 2.977899 5.519145 0.000000 2.104182 7.013889 4.139863 5.180623 2.728194 5.990326 7.064837 5.941898 1.108894 2.175307 6.248764 8.177950 7.463558 8.334410 2.813361 4.660310 4.263174 3.131784 2.494905 6.024603 2.975496 0.000000 2.174964 7.260658 4.233006 5.264634 2.793882 5.723997 6.968257 6.336173 1.121382 2.183163 5.568613 7.908827 6.684266 7.763575 2.771501 4.409078 4.713288 2.638649 3.118682 6.693118 2.551248 1.785569 0.000000 6.919335 1.017122 4.685291 3.267496 5.557254 3.268740 2.155362 2.159778 7.968110 9.330273 4.548823 2.918049 4.935526 4.281473 10.496224 5.334895 4.902404 5.680312 5.324531 2.557666 7.315968 7.809191 8.169013 0.000000 2.730826 8.707139 5.076199 6.480456 4.127076 7.187995 8.540334 7.560645 2.176243 1.110381 7.066206 9.608757 8.304207 9.483234 2.180806 4.911198 5.189243 4.417788 4.676444 7.737248 2.469577 3.090643 2.551900 9.632576 0.000000 2.708669 8.523420 5.036392 6.439959 4.100910 7.420348 8.635431 7.261214 2.163588 1.106430 7.626967 9.842204 8.951013 9.962981 2.190871 5.183175 4.834179 4.732700 4.292834 7.199313 2.953249 2.500195 3.090354 9.349699 1.777100 0.000000 4.332047 4.475922 3.167851 2.984425 3.390419 2.191909 3.465750 4.255258 5.192045 6.384591 1.096109 3.980059 2.178390 3.462138 7.483717 2.815643 4.247779 2.665755 4.177070 5.220389 4.122564 5.741107 4.844284 5.455212 6.187554 6.926525 0.000000 8.112797 2.901139 6.001115 4.531743 6.676982 3.499517 2.196617 4.223644 9.032938 10.476382 3.980026 1.096025 3.467228 2.184872 11.540055 6.328778 6.650283 6.309534 6.692505 5.077288 8.337024 9.048406 8.884423 2.878285 10.623017 10.770520 5.076048 0.000000 6.762540 5.271855 5.477840 4.792526 5.709277 3.434630 3.895019 5.692635 7.452280 8.691780 2.172138 3.452112 1.095811 2.181538 9.624056 5.213205 6.532868 4.847030 6.289017 6.775190 6.595032 7.910884 6.910638 6.026695 8.491713 9.328111 2.507104 4.357573 0.000000 8.299392 4.698672 6.541703 5.356622 6.990739 3.931538 3.410695 5.681417 9.077856 10.463499 3.452043 2.169701 2.184625 1.095865 11.426857 6.556989 7.454613 6.290809 7.279756 6.722017 8.326684 9.307661 8.661986 5.075060 10.430385 10.976455 4.354257 2.510695 2.497894 0.000000 4.198527 9.640184 6.585303 7.750720 5.227064 8.510709 9.645710 8.549381 2.831926 2.197981 8.582996 10.705297 9.741024 10.729645 1.106363 6.900028 6.621457 5.496899 5.121384 8.574257 4.682395 2.627077 3.121112 10.432988 3.107946 2.556552 7.913389 11.601146 10.017186 11.650333 0.000000 4.205681 9.793694 6.606334 7.774590 5.239416 8.297822 9.550091 8.796440 2.837815 2.200741 8.076482 10.479917 9.137617 10.273655 1.106479 6.687177 6.876887 5.218728 5.441132 9.023246 4.384189 3.194350 2.583116 10.678402 2.545858 3.115704 7.262569 11.453538 9.230225 11.125103 1.786555 0.000000 4.687415 10.587627 7.173999 8.503412 5.984309 9.251244 10.514744 9.437265 3.528146 2.200087 9.184521 11.578069 10.366866 11.491238 1.105087 7.232604 7.186763 6.256061 6.164316 9.491983 4.805952 3.821224 3.794146 11.446114 2.527263 2.538773 8.364907 12.544358 10.538492 12.411407 1.786137 1.787075 0.000000 1.3494245 0.2129924 0.1917335 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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 6997 LenP2D= 22929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.62D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -614.513682019295 -614.603738956423 -0.090056937128 -614.785864816202 -0.182125859779 -614.491762267603 0.294102548599 -614.797817785388 -0.306055517785 -614.830491269899 -0.032673484511 -614.830642301374 -0.000151031474 -614.830657139784 -0.000014838410 -614.830661127637 -0.000003987853 -614.830619057910 0.000042069728 -614.830619127226 -0.000000069316 -614.830619207036 -0.000000079810 -614.830619269337 -0.000000062300 -614.830619275207 -0.000000005870 -614.830619275416 -0.000000000209 -614.830619275449 -0.000000000033 -614.830619275451 -0.000000000002 -614.830619275 17 6.126454854609e+02 -3.268280468658e+03 1.121095867512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 4160749568 MDV= 4009392425 LenX= 4009392425 LenY= 4009357388 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.62786427e-01 3.90654808e-01 4.23254062e-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 7 7 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 -0.001993186 0.014380122 -0.002035063 -0.026668113 0.017309288 0.015259680 0.010859269 0.002122175 -0.004114941 0.018520879 -0.000109604 -0.009418594 -0.008269115 0.003252872 -0.007788350 0.011282247 -0.018617246 -0.007646235 -0.025129170 0.003728171 0.011138182 0.009468516 0.010028069 -0.001322610 0.011689823 0.000277106 -0.009855400 0.002089363 0.001135125 0.003980511 0.003725169 -0.005836729 -0.002830384 -0.005884465 0.002238920 0.002752830 0.016649322 -0.010872565 -0.009290146 -0.018905781 0.005805608 0.008922700 0.005392302 -0.002170177 -0.000058378 0.001043841 -0.006084568 -0.004926474 0.005628781 0.003287031 -0.001577729 -0.008435500 -0.009148781 0.009255179 0.001485704 0.004220572 0.003383348 0.004666435 0.003152518 -0.001736726 0.001142221 -0.005049887 -0.009526251 -0.001592152 0.005327312 0.004013378 -0.000388893 -0.011708829 0.011567057 -0.004186187 0.003813224 0.002433202 -0.001943694 -0.004677628 -0.006695119 -0.001860949 0.005360572 -0.003908085 0.005681438 -0.002728822 -0.002964650 -0.006282850 0.003206598 0.003245906 -0.000421186 -0.005902161 -0.001200242 -0.005248857 -0.002682326 0.001511616 0.001185283 0.004414062 0.005811931 -0.000710801 -0.006206257 0.004430259 0.007410305 -0.001263762 -0.000810400 0.026668113 0.008019064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.843567880424 -614.843594232199 -0.000026351775 -614.843593821418 0.000000410781 -614.843594361641 -0.000000540223 -614.843594367724 -0.000000006082 -614.843594370142 -0.000000002419 -614.843594370288 -0.000000000146 -614.843594370318 -0.000000000030 -614.843594370317 0.000000000001 -614.843594370 9 6.115900915715e+02 -3.241968929386e+03 1.108600383788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 4160749568 MDV= 4009392425 LenX= 4009392425 LenY= 4009357388 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -14.038111 -13.969196 -9.932396 -9.925916 -9.908924 -9.908403 -9.901268 -9.896566 -9.895964 -9.895766 -9.894950 -9.892631 -9.891732 -9.886490 -9.879540 -0.891232 -0.811570 -0.756400 -0.722911 -0.694428 -0.663613 -0.659804 -0.637989 -0.590330 -0.559551 -0.545156 -0.530130 -0.521334 -0.494983 -0.479635 -0.433663 -0.424537 -0.415823 -0.404940 -0.396078 -0.390252 -0.378294 -0.374894 -0.366123 -0.353542 -0.343353 -0.340826 -0.331860 -0.316088 -0.309616 -0.300981 -0.296347 -0.289117 -0.284221 -0.281836 -0.276358 -0.236138 -0.195263 -0.174258 -0.158348 -0.039286 -0.005664 0.029243 0.052961 0.071408 0.094458 0.098469 0.106283 0.112167 0.115715 0.125112 0.131134 0.134740 0.141970 0.147169 0.156107 0.158660 0.162297 0.170768 0.174990 0.177749 0.182526 0.186489 0.198740 0.203854 0.205013 0.214563 0.219647 0.226666 0.233063 0.236832 0.249210 0.257197 0.263186 0.278010 0.279768 0.285283 0.287621 0.295873 0.304965 0.310185 0.324703 0.331141 0.340659 0.345943 0.349969 0.354900 0.361089 0.367661 0.374567 0.375674 0.386354 0.393753 0.405542 0.407766 0.417089 0.423201 0.428893 0.434101 0.446269 0.453180 0.474239 0.479010 0.487474 0.503774 0.516828 0.534450 0.555608 0.568748 0.580778 0.594099 0.598621 0.624430 0.628713 0.640998 0.691397 0.713885 0.735408 0.767216 0.784468 0.801296 0.825626 0.836549 0.858460 0.867386 0.915774 0.922958 0.939208 0.944129 0.967955 0.978249 0.983719 0.996762 1.004839 1.025110 1.044183 1.052803 1.079383 1.088901 1.095451 1.104218 1.117791 1.144852 1.161026 1.190024 1.198005 1.203018 1.214055 1.255202 1.273730 1.302142 1.318804 1.388891 1.457760 1.480169 1.561454 22.324485 22.509905 22.522261 22.578871 22.584439 22.592816 22.621564 22.649978 22.662391 22.680609 22.693613 22.750557 22.800926 31.500981 31.528326 22.045424 22.048923 15.954193 15.955675 15.958880 15.959379 15.955411 15.952504 15.956764 15.955134 15.954639 15.956843 15.956338 15.958445 15.957904 1.821660 1.735037 1.553311 1.541097 1.422652 1.605071 1.612922 1.614322 1.486570 1.487833 1.462681 1.532902 1.306064 1.334544 1.388158 1.350501 1.147808 1.191955 1.278133 1.017928 1.158005 1.265054 1.341530 1.122144 1.217955 1.219370 1.344272 1.183403 1.254696 1.323265 1.319771 1.280699 1.107657 1.264644 1.392763 1.125933 1.180397 1.271580 1.383211 1.621090 1.418327 1.564938 1.587515 1.239109 1.134305 1.035169 1.100832 1.166939 1.149418 1.328486 1.526327 1.148671 1.176435 1.073194 1.141344 1.184332 1.188961 1.337764 1.162214 1.369972 1.234561 0.984200 1.134809 1.297023 1.100014 1.312978 1.348846 1.495263 1.331078 1.450113 1.482262 1.228681 1.352118 1.456793 1.488634 1.297404 1.349588 1.425343 1.292882 1.713182 1.301620 1.351721 1.260458 1.380412 1.481634 1.949772 2.129512 1.731269 1.633759 1.654945 1.820682 2.045953 1.684912 2.069360 1.773721 1.865534 1.722708 2.220454 1.951905 2.244211 2.085448 2.232567 2.600179 2.332434 2.026865 2.017833 1.712685 2.007606 2.045755 1.887247 2.118256 2.009567 2.950134 2.071766 2.697965 2.907630 2.784814 2.140429 2.038519 2.647242 2.582021 2.478940 2.863133 2.955200 2.353404 2.915519 2.972619 2.966717 2.975545 3.078462 2.940321 2.914430 2.958634 2.762947 2.616582 2.873977 2.856643 2.539333 2.555871 2.716922 2.719408 2.645434 2.735964 2.655426 2.679974 2.726448 2.606682 2.578346 2.717915 2.820729 2.933803 2.735034 2.761505 3.413771 3.331320 3.555205 57.408787 57.408575 57.406895 57.410086 57.404208 57.402497 57.402000 57.394527 57.379649 57.391467 57.396777 57.391230 57.381669 80.072550 80.072680 6.115900915715D+02 PT1612S 2017-05-14T18:49:35.000+02:00 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 32 33 N N 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 -0.239804 -0.374574 -0.567643 0.404770 -0.398975 0.120346 0.216597 -0.463258 -0.347077 -0.385483 -0.426905 -0.371204 -0.259967 -0.220906 -0.685992 0.200326 0.227987 0.200161 0.221863 0.272105 0.231243 0.206716 0.176486 0.302539 0.187379 0.222768 0.232188 0.228742 0.224885 0.225854 0.210170 0.208461 0.220202 0.00000 -9.90840 -9.90127 -9.89657 -9.89596 -9.89577 -9.89495 -9.89263 -9.89173 -9.88649 -9.87954 -0.89123 -0.81157 -0.75640 -0.72291 -0.69443 -0.66361 -0.65980 -0.63799 -0.59033 -0.55955 -0.54516 -0.53013 -0.52133 -0.49498 -0.47963 -0.43366 -0.42454 -0.41582 -0.40494 -0.39608 -0.39025 -0.37829 -0.37489 -0.36612 -0.35354 -0.34335 -0.34083 -0.33186 -0.31609 -0.30962 -0.30098 -0.29635 -0.28912 -0.28422 -0.28184 -0.27636 -0.23614 -0.19526 -0.17426 -0.15835 -0.03929 -0.00566 0.02924 0.05296 0.07141 0.09446 0.09847 0.10628 0.11217 0.11572 0.12511 0.13113 0.13474 0.14197 0.14717 0.15611 0.15866 0.16230 0.17077 0.17499 0.17775 0.18253 0.18649 0.19874 0.20385 0.20501 0.21456 0.21965 0.22667 0.23306 0.23683 0.24921 0.25720 0.26319 0.27801 0.27977 0.28528 0.28762 0.29587 0.30496 0.31019 0.32470 0.33114 0.34066 0.34594 0.34997 0.35490 0.36109 0.36766 0.37457 0.37567 0.38635 0.39375 0.40554 0.40777 0.41709 0.42320 0.42889 0.43410 0.44627 0.45318 0.47424 0.47901 0.48747 0.50377 0.51683 0.53445 0.55561 0.56875 0.58078 0.59410 0.59862 0.62443 0.62871 0.64100 0.69140 0.71388 0.73541 0.76722 0.78447 0.80130 0.82563 0.83655 0.85846 0.86739 0.91577 0.92296 0.93921 0.94413 0.96796 0.97825 0.98372 0.99676 1.00484 1.02511 1.04418 1.05280 1.07938 1.08890 1.09545 1.10422 1.11779 1.14485 1.16103 1.19002 1.19801 1.20302 1.21406 1.25520 1.27373 1.30214 1.31880 1.38889 1.45776 1.48017 1.56145 22.32448 22.50990 22.52226 22.57887 22.58444 22.59282 22.62156 22.64998 22.66239 22.68061 22.69361 22.75056 22.80093 31.50098 31.52833 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 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 -14.03811 -13.96920 -9.93240 -9.92592 -9.90892 -9.90840 -9.90127 -9.89657 -9.89596 -9.89577 -9.89495 -9.89263 -9.89173 -9.88649 -9.87954 -0.89123 -0.81157 -0.75640 -0.72291 -0.69443 -0.66361 -0.65980 -0.63799 -0.59033 -0.55955 -0.54516 -0.53013 -0.52133 -0.49498 -0.47963 -0.43366 -0.42454 -0.41582 -0.40494 -0.39608 -0.39025 -0.37829 -0.37489 -0.36612 -0.35354 -0.34335 -0.34083 -0.33186 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S 1.15937 0.83098 0.83429 0.76700 0.92210 1.18383 0.93454 0.11281 0.39281 0.13945 1.15912 0.83117 0.82536 0.72330 1.00346 0.98082 1.13852 0.17201 0.14638 0.42857 1.17424 0.81416 0.71986 0.68073 0.86584 0.92895 0.88610 0.11760 0.22930 0.14976 1.17430 0.81400 0.74445 0.38464 0.89482 0.88490 0.83275 -0.14354 -0.15873 0.17512 1.17436 0.81422 0.73301 0.62165 0.79916 0.92890 0.88999 0.03805 0.24393 0.12966 1.17431 0.81383 0.74836 0.48961 0.88134 0.92480 0.81852 -0.09535 -0.04973 0.18361 1.17433 0.81396 0.75958 0.31135 0.94378 0.80694 0.84181 -0.04840 -0.00816 0.17719 1.17436 0.81415 0.75160 0.52726 0.79802 0.96829 0.82934 0.13093 0.20057 0.25043 1.17436 0.81429 0.73294 0.60738 0.83939 0.91732 0.86369 0.03501 0.21418 0.12676 1.17430 0.81427 0.72507 0.60887 0.85309 0.92058 0.88005 0.07247 0.18190 0.14507 1.17437 0.81402 0.74951 0.55570 0.91581 0.91219 0.78671 0.17294 0.07927 0.24792 1.17433 0.81416 0.74575 0.52982 0.90349 0.91705 0.81014 0.14069 0.06763 0.24986 1.17440 0.81416 0.75139 0.52369 0.88795 0.93055 0.78961 -0.00444 0.16458 0.22822 1.17441 0.81419 0.75351 0.52553 0.90744 0.90851 0.78552 0.10631 0.01265 0.23035 1.17426 0.81439 0.72482 0.68223 0.89339 0.91130 0.89568 0.18445 0.21188 0.18788 0.51187 0.29187 0.51180 0.25815 0.51396 0.28713 0.51597 0.26447 0.51498 0.21596 0.50724 0.25763 0.51585 0.28136 0.51260 0.31664 0.49441 0.20295 0.51384 0.30217 0.51232 0.26849 0.51647 0.25450 0.51511 0.25973 0.51649 0.26522 0.51628 0.26395 0.51052 0.28020 0.51068 0.28136 0.51122 0.27076 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 N N 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 -0.277188 -0.408705 -0.566539 0.397286 -0.372924 0.110703 0.227624 -0.444938 -0.325304 -0.375665 -0.408449 -0.352922 -0.260109 -0.218426 -0.680280 0.196256 0.230052 0.198913 0.219559 0.269065 0.235124 0.202786 0.170761 0.302643 0.183988 0.219187 0.229031 0.225157 0.218290 0.219773 0.209273 0.207963 0.218013 0.00000 -2.71361115e-01 4.05242599e-01 2.12369440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6897 1.0300 0.5398 1.3521 -83.1091 -80.5735 -94.1278 -10.1606 -4.2895 4.1237 2.8277 5.3633 -8.1910 -10.1606 -4.2895 4.1237 -99.7199 24.1095 -8.2982 -51.6161 13.1982 23.6848 -6.0628 2.4832 2.1951 -0.1031 -6240.8070 -831.9592 -286.6657 -12.3373 -135.2156 42.8567 51.9923 -11.5166 45.8997 -1154.8785 -1159.9998 -221.0172 55.5920 -25.8847 18.5645 0 -614.8435944 4.532E-9 1.465E-5 2.1023514,3.987487,-6.0898385,-7.5541815,-3.1891604,3.0658415 C01 [X(C13H18N2)] -0.2713611 0.4052426 0.2123694 @ 0.000003910 -0.000052058 0.000005473 -0.000014016 -0.000012661 -0.000036775 -0.000037522 -0.000001532 -0.000006924 0.000010692 -0.000000677 -0.000043267 0.000022048 0.000004940 0.000024801 -0.000002564 0.000004616 0.000012539 0.000016363 0.000013400 0.000014237 0.000001717 0.000002799 0.000056561 -0.000028263 0.000025080 -0.000022048 0.000032822 -0.000011938 0.000023283 -0.000002639 -0.000004615 -0.000006100 -0.000006342 -0.000007312 0.000008193 0.000014911 -0.000004830 -0.000003988 -0.000006959 0.000012075 0.000004794 -0.000013582 0.000017716 -0.000019488 0.000008731 -0.000002169 0.000006561 0.000003503 -0.000002241 0.000001662 -0.000008655 0.000010947 -0.000011921 -0.000003469 0.000001981 -0.000007636 -0.000008428 -0.000002126 -0.000029165 -0.000002510 0.000008147 0.000017527 -0.000009476 -0.000005341 -0.000000113 0.000013536 0.000000749 -0.000005395 0.000004166 0.000000632 0.000013776 -0.000003495 0.000008495 -0.000006861 -0.000006043 0.000002008 -0.000003615 0.000013779 0.000000236 0.000004707 0.000000637 -0.000001248 -0.000001088 -0.000001850 0.000000006 0.000004751 0.000001857 -0.000002771 0.000001992 0.000001093 0.000000433 -0.000003202 0.000003438 0.000000365 0.000005324 0.000002610 -0.000003107 0.000001409 184.15249999999997 AuxInfo=1/0/N:15,10,13,14,11,12,3,9,5,8,4,6,7,1,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3/rA:33NNCC3CC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s6;s2s4;s1;s9;s6;s7;s11;s12s13;s10;s3;s3;s5;s5;s8;s1;s9;s9;s2;s10;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000045605 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:15,10,13,14,11,12,3,9,5,8,4,6,7,1,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3/rA:33NNCC3CC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s6;s2s4;s1;s9;s6;s7;s11;s12s13;s10;s3;s3;s5;s5;s8;s1;s9;s9;s2;s10;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28769.inp" -scrdir="/scratch/" chk=000045605-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 000045605 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000090 0.000027 0.031254 0.008112 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.673133e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 906.9348423913 186 432 186 55 55 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 33 33 33 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 0 184.15249999999997 AuxInfo=1/0/N:15,10,13,14,11,12,3,9,5,8,4,6,7,1,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3/rA:33NNCC3CC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s6;s2s4;s1;s9;s6;s7;s11;s12s13;s10;s3;s3;s5;s5;s8;s1;s9;s9;s2;s10;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.016074 0.000000 2.489013 3.755345 0.000000 3.844793 2.291869 1.508840 0.000000 1.478751 4.641305 1.550019 2.555956 0.000000 4.722260 2.284039 2.652553 1.455741 3.377294 0.000000 5.979967 1.399502 3.806048 2.337862 4.568546 1.441221 0.000000 4.852901 1.405142 2.595425 1.394692 3.590952 2.282220 2.284969 0.000000 1.479372 7.090650 3.846161 5.045103 2.492500 5.775875 6.998304 6.008681 0.000000 2.493689 8.453367 4.976336 6.328226 3.846114 7.126598 8.397176 7.287504 1.541555 0.000000 4.946965 3.619675 3.347552 2.644292 3.768083 1.421028 2.463403 3.688559 5.856381 7.154630 0.000000 7.158062 2.554088 5.098333 3.690873 5.746800 2.501669 1.412733 3.671817 8.085441 9.509291 2.884013 0.000000 6.295612 4.177042 4.735849 3.858671 5.105051 2.438772 2.799442 4.650572 7.097342 8.411544 1.408264 2.471258 0.000000 7.271342 3.766886 5.453734 4.262365 5.947314 2.835880 2.412132 4.643753 8.107942 9.495248 2.468956 1.409804 1.427198 0.000000 3.872055 9.640674 6.348958 7.605717 5.057348 8.310907 9.545631 8.538367 2.566003 1.543737 8.257875 10.586655 9.423042 10.511606 0.000000 2.709845 4.374492 1.111018 2.154283 2.174501 2.904459 4.194843 3.362635 4.112569 5.057560 3.231443 5.358720 4.611080 5.505025 6.488925 0.000000 2.687958 4.098894 1.105452 2.163247 2.162289 3.528889 4.474556 2.749790 4.078866 5.019345 4.385656 5.843436 5.750825 6.360040 6.445070 1.775564 0.000000 2.176415 4.726534 2.192600 2.776187 1.119103 3.089958 4.340985 3.950755 2.803154 4.232794 3.122735 5.324702 4.355520 5.307167 5.273385 2.554892 3.090701 0.000000 2.106179 4.520323 2.179064 2.811489 1.107230 3.727092 4.665014 3.476998 2.729394 4.143881 4.346688 5.870516 5.596167 6.245882 5.189266 3.087265 2.496271 1.783218 0.000000 5.053844 2.176534 3.004958 2.246287 3.966068 3.351608 3.311498 1.088855 6.201759 7.382856 4.739660 4.654615 5.738241 5.703510 8.639998 3.856317 2.744625 4.556823 3.684166 0.000000 1.031332 6.368342 2.671333 4.094770 2.085632 4.852106 6.206814 5.237581 2.084306 2.672269 4.888148 7.331860 6.228704 7.319138 4.125770 2.449622 2.941083 2.550342 2.977899 5.519144 0.000000 2.104181 7.013890 4.139863 5.180623 2.728194 5.990327 7.064838 5.941898 1.108893 2.175306 6.248764 8.177950 7.463559 8.334410 2.813361 4.660310 4.263173 3.131785 2.494905 6.024603 2.975496 0.000000 2.174964 7.260658 4.233006 5.264633 2.793883 5.723997 6.968257 6.336173 1.121381 2.183163 5.568613 7.908827 6.684266 7.763575 2.771501 4.409078 4.713288 2.638649 3.118682 6.693118 2.551249 1.785569 0.000000 6.919336 1.017122 4.685290 3.267496 5.557253 3.268740 2.155361 2.159778 7.968110 9.330273 4.548823 2.918049 4.935526 4.281473 10.496224 5.334895 4.902403 5.680312 5.324531 2.557666 7.315968 7.809191 8.169013 0.000000 2.730825 8.707139 5.076200 6.480456 4.127076 7.187995 8.540334 7.560645 2.176243 1.110381 7.066207 9.608757 8.304207 9.483234 2.180806 4.911197 5.189243 4.417788 4.676444 7.737248 2.469578 3.090643 2.551900 9.632576 0.000000 2.708669 8.523420 5.036393 6.439959 4.100910 7.420348 8.635432 7.261215 2.163588 1.106430 7.626968 9.842204 8.951014 9.962981 2.190872 5.183175 4.834180 4.732700 4.292833 7.199313 2.953250 2.500194 3.090355 9.349699 1.777100 0.000000 4.332047 4.475923 3.167852 2.984425 3.390420 2.191909 3.465751 4.255258 5.192045 6.384591 1.096110 3.980059 2.178390 3.462139 7.483718 2.815644 4.247779 2.665756 4.177071 5.220389 4.122564 5.741108 4.844285 5.455212 6.187554 6.926525 0.000000 8.112797 2.901139 6.001116 4.531743 6.676983 3.499518 2.196617 4.223644 9.032939 10.476382 3.980026 1.096025 3.467228 2.184872 11.540055 6.328778 6.650283 6.309535 6.692505 5.077289 8.337024 9.048407 8.884423 2.878285 10.623017 10.770521 5.076049 0.000000 6.762540 5.271856 5.477840 4.792525 5.709277 3.434630 3.895019 5.692634 7.452279 8.691780 2.172138 3.452112 1.095811 2.181538 9.624056 5.213205 6.532868 4.847030 6.289017 6.775190 6.595032 7.910884 6.910638 6.026695 8.491713 9.328111 2.507103 4.357573 0.000000 8.299393 4.698672 6.541703 5.356622 6.990738 3.931538 3.410696 5.681416 9.077856 10.463499 3.452043 2.169701 2.184626 1.095865 11.426857 6.556990 7.454613 6.290809 7.279756 6.722017 8.326684 9.307662 8.661986 5.075060 10.430385 10.976455 4.354257 2.510695 2.497895 0.000000 4.198526 9.640184 6.585303 7.750720 5.227064 8.510709 9.645709 8.549381 2.831925 2.197980 8.582996 10.705297 9.741023 10.729644 1.106362 6.900027 6.621457 5.496898 5.121384 8.574257 4.682395 2.627077 3.121112 10.432988 3.107945 2.556551 7.913389 11.601146 10.017185 11.650333 0.000000 4.205681 9.793695 6.606335 7.774590 5.239417 8.297823 9.550092 8.796440 2.837815 2.200742 8.076482 10.479917 9.137617 10.273655 1.106479 6.687177 6.876887 5.218728 5.441132 9.023246 4.384190 3.194351 2.583116 10.678402 2.545859 3.115705 7.262569 11.453539 9.230225 11.125103 1.786555 0.000000 4.687415 10.587628 7.174000 8.503412 5.984310 9.251244 10.514744 9.437265 3.528146 2.200088 9.184522 11.578070 10.366866 11.491239 1.105087 7.232604 7.186763 6.256061 6.164316 9.491984 4.805953 3.821224 3.794147 11.446114 2.527263 2.538773 8.364908 12.544359 10.538492 12.411407 1.786137 1.787075 0.000000 C13H18N2 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 0 184.15249999999997 AuxInfo=1/0/N:15,10,13,14,11,12,3,9,5,8,4,6,7,1,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3/rA:33NNCC3CC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s6;s2s4;s1;s9;s6;s7;s11;s12s13;s10;s3;s3;s5;s5;s8;s1;s9;s9;s2;s10;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3494245 0.2129923 0.1917335 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= 8001 NPrTT= 40272 LenC2= 6997 LenP2D= 22929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.62D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -614.556159655734 -614.633338453235 -0.077178797501 -614.794517327666 -0.161178874432 -614.452795623157 0.341721704510 -614.804425300805 -0.351629677648 -614.843364256775 -0.038938955970 -614.843563049362 -0.000198792587 -614.843579655565 -0.000016606203 -614.843586094732 -0.000006439167 -614.843604936318 -0.000018841586 -614.843605034392 -0.000000098074 -614.843605122561 -0.000000088169 -614.843605213387 -0.000000090826 -614.843605222281 -0.000000008894 -614.843605222639 -0.000000000358 -614.843605222686 -0.000000000047 -614.843605222702 -0.000000000016 -614.843605223 17 6.115900546327e+02 -3.241968792574e+03 1.108600290327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511362. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 3.69D+02 1.06D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 8.10D+01 1.50D+00. 99 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 5.53D-01 6.59D-02. 99 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 1.62D-04 1.06D-03. 51 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 1.43D-08 1.14D-05. 4 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 7.12D-13 7.81D-08. 2 vectors produced by pass 6 Test12= 7.21D-15 1.00D-09 XBig12= 2.76D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 453 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.042 -11.368 167.463 16.640 6.822 99.052 298.182 -20.916 349.885 47.854 27.914 168.578 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1641.300S 2017-05-14T18:56:45.000+02:00 -14.03811 -13.96919 -9.93240 -9.92592 -9.90892 -9.90841 -9.90127 -9.89656 -9.89596 -9.89576 -9.89496 -9.89263 -9.89173 -9.88649 -9.87954 -0.89123 -0.81157 -0.75640 -0.72291 -0.69443 -0.66361 -0.65980 -0.63799 -0.59033 -0.55955 -0.54516 -0.53013 -0.52133 -0.49498 -0.47963 -0.43366 -0.42454 -0.41582 -0.40494 -0.39608 -0.39025 -0.37829 -0.37489 -0.36613 -0.35354 -0.34335 -0.34083 -0.33186 -0.31609 -0.30962 -0.30098 -0.29635 -0.28912 -0.28422 -0.28184 -0.27636 -0.23614 -0.19526 -0.17426 -0.15835 -0.03928 -0.00566 0.02924 0.05296 0.07141 0.09446 0.09847 0.10628 0.11217 0.11571 0.12511 0.13113 0.13474 0.14197 0.14717 0.15610 0.15866 0.16230 0.17077 0.17499 0.17775 0.18253 0.18649 0.19873 0.20385 0.20501 0.21456 0.21964 0.22667 0.23306 0.23683 0.24920 0.25719 0.26319 0.27799 0.27977 0.28528 0.28761 0.29587 0.30496 0.31019 0.32468 0.33114 0.34065 0.34593 0.34995 0.35490 0.36109 0.36765 0.37457 0.37567 0.38635 0.39371 0.40555 0.40775 0.41708 0.42321 0.42890 0.43408 0.44627 0.45316 0.47425 0.47900 0.48747 0.50377 0.51683 0.53444 0.55564 0.56874 0.58077 0.59410 0.59862 0.62443 0.62871 0.64101 0.69140 0.71389 0.73541 0.76722 0.78448 0.80129 0.82563 0.83656 0.85846 0.86738 0.91578 0.92296 0.93920 0.94413 0.96796 0.97824 0.98373 0.99676 1.00484 1.02511 1.04418 1.05280 1.07938 1.08890 1.09546 1.10421 1.11779 1.14485 1.16102 1.19001 1.19800 1.20302 1.21406 1.25520 1.27371 1.30214 1.31880 1.38888 1.45774 1.48017 1.56145 22.32448 22.50990 22.52226 22.57887 22.58444 22.59282 22.62156 22.64998 22.66239 22.68061 22.69361 22.75055 22.80093 31.50098 31.52833 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 N N 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 -0.277187 -0.408645 -0.566519 0.397108 -0.372875 0.110791 0.227618 -0.444894 -0.325311 -0.375697 -0.408528 -0.352927 -0.260079 -0.218402 -0.680255 0.196265 0.230034 0.198906 0.219545 0.269050 0.235113 0.202789 0.170762 0.302640 0.184004 0.219193 0.229049 0.225170 0.218277 0.219766 0.209269 0.207960 0.218008 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 N N C C C C C C C C C C C C C -0.042074 -0.106005 -0.140220 0.397108 0.045576 0.110791 0.227618 -0.175844 0.048241 0.027500 -0.179479 -0.127757 -0.041802 0.001365 -0.045018 0.00000 -2.85625375e-01 -3.73680065e-01 -2.48415060e-01 1.95042099e+02 -1.13677045e+01 1.67463364e+02 1.66403401e+01 6.82226814e+00 9.90519628e+01 -6.6577 -0.0008 -0.0004 -0.0003 4.4449 5.3968 25.4269 44.5665 50.3174 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2576 44.5099 50.2543 66.2012 110.7852 128.0092 139.0690 186.1810 218.6916 224.1676 234.1749 247.6316 327.8664 420.8465 427.2854 447.5386 460.3659 500.7361 539.0677 576.0281 583.8960 632.8746 681.0236 735.8663 746.9115 748.3493 756.4132 769.2140 790.9918 806.5421 848.3843 867.2462 885.4326 897.5314 929.1085 968.1424 992.9983 1011.0523 1030.7984 1036.1199 1066.4341 1071.5148 1093.3991 1122.9814 1128.4996 1135.2851 1143.8263 1167.2272 1198.7059 1230.5891 1239.8261 1250.9693 1271.0434 1280.9262 1283.6387 1296.0266 1312.1270 1346.9380 1350.3068 1384.1385 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