Gaussian 09 GINC-KIMIK2108 CBGUSER 000114943 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.1885999999999 1 1 AuxInfo=1/0/N:18,17,15,16,11,14,13,12,3,2,8,7,5,10,9,6,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:32NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s4;s7;s8s9;s5;s6;s9;s10;s11;s12s15;s13;s14s17;s2;s2;s3;s3;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28062.inp" -scrdir="/scratch/" chk=000114943.chk nprocshared=8 mem=21GB #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 000114943 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 14 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 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 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 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 (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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 2 4 7 3 19 20 5 21 22 6 8 6 11 12 9 23 10 24 10 13 14 15 25 16 26 17 27 18 28 16 29 30 18 31 32 1.4852 1.3648 1.3533 1.5168 1.0968 1.0948 1.5018 1.0957 1.0964 1.4756 1.4054 1.41 1.402 1.4064 1.3938 1.0851 1.3987 1.0877 1.4032 1.4046 1.4054 1.3911 1.0868 1.3982 1.0873 1.3948 1.088 1.3952 1.088 1.3901 1.0858 1.0863 1.3917 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 1 3 3 19 2 2 2 5 5 21 1 1 6 3 3 6 4 4 5 1 1 9 4 4 10 7 7 10 8 8 9 5 5 15 6 6 16 9 9 17 10 10 18 11 11 16 12 12 15 13 13 18 14 14 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 7 7 3 19 20 19 20 20 5 21 22 21 22 22 6 8 8 6 11 11 5 12 12 9 23 23 10 24 24 10 13 13 9 14 14 15 25 25 16 26 26 17 27 27 18 28 28 16 29 29 15 30 30 18 31 31 17 32 32 121.1766 117.6996 121.0699 109.8124 106.138 109.2955 112.5613 109.9152 109.0146 108.7458 109.2507 110.817 110.9511 108.9234 108.1569 116.7632 118.8863 124.3282 118.615 120.2839 121.0845 119.9802 122.5876 117.4297 121.8746 116.2354 121.8893 120.8112 120.3092 118.8738 118.5927 121.7995 119.6078 118.7556 121.9524 119.292 120.1941 120.4392 119.3653 121.3734 121.1307 117.4949 120.5431 120.5647 118.8922 120.6481 120.5309 118.8209 119.6852 120.1474 120.1671 120.2066 119.8282 119.9649 119.9434 119.9987 120.0579 119.9652 119.9878 120.047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 2 2 7 7 2 2 4 4 1 1 1 19 19 19 20 20 20 2 2 21 21 22 22 1 1 8 8 1 1 6 6 3 3 11 11 3 3 6 6 4 4 5 5 1 1 23 23 4 4 24 24 7 7 13 13 7 7 10 10 8 8 9 9 5 5 25 25 6 6 26 26 9 9 27 27 10 10 28 28 11 11 29 29 13 13 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 2 2 2 2 2 2 4 4 4 4 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 3 19 20 3 19 20 6 8 6 8 9 23 9 23 5 21 22 5 21 22 5 21 22 6 11 6 11 6 11 5 12 5 12 10 24 10 24 4 12 4 12 15 25 15 25 16 26 16 26 10 13 10 13 9 14 9 14 8 14 8 14 17 27 17 27 18 28 18 28 16 29 16 29 15 30 15 30 18 31 18 31 17 32 17 32 12 30 12 30 14 32 14 32 41.3522 -80.5712 161.9987 -141.2892 96.7874 -20.6427 -3.1567 178.4867 179.5738 1.2171 -178.3336 1.3866 -0.972 178.7482 -55.4126 -176.6433 64.2848 62.5959 -58.6348 -177.7067 -175.6838 63.0855 -55.9864 36.4995 -144.9648 156.6824 -24.782 -84.3699 94.1658 -19.5956 160.9994 158.662 -20.743 -0.7846 178.3279 -179.0077 0.1047 1.0526 -179.5122 -177.4709 1.9643 179.9451 0.3852 -1.5559 178.8841 178.2809 -2.0749 -1.1385 178.5058 0.2533 -179.7394 -179.4511 0.5562 0.098 -179.949 -179.027 0.9261 0.1719 -179.7825 -179.8353 0.2104 179.8538 -0.0723 -0.1388 179.9351 179.8994 -0.0277 -0.1478 179.9251 0.2476 -179.547 179.8123 0.0177 -0.111 -179.9229 -179.7677 0.4204 0.0003 -179.9519 179.9276 -0.0246 0.0099 -179.9579 179.9382 -0.0296 0.5748 -179.6135 -179.6306 0.1811 0.0644 -179.9678 -179.9834 -0.0156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8450 LenP2D= 28309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.98D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00880 0.01118 0.01403 0.01588 0.01701 0.01760 0.01888 0.02040 0.02056 0.02063 0.02065 0.02072 0.02087 0.02091 0.02095 0.02114 0.02132 0.02166 0.02170 0.02177 0.02179 0.02182 0.02192 0.02219 0.02236 0.03922 0.04785 0.05634 0.06196 0.08584 0.08922 0.09140 0.11475 0.14078 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16055 0.16199 0.19617 0.21558 0.21998 0.22033 0.22253 0.22645 0.23118 0.24008 0.24462 0.24753 0.24949 0.25460 0.29177 0.30613 0.32835 0.34033 0.34106 0.34142 0.34271 0.34770 0.35048 0.35058 0.35091 0.35190 0.35247 0.35262 0.35280 0.35306 0.35365 0.35514 0.38933 0.39825 0.41036 0.41492 0.41890 0.42459 0.44404 0.45013 0.45371 0.45648 0.45785 0.46044 0.46453 0.46867 0.47077 0.48589 0.52553 RFO step: Lambda=-1.71689553D-06. 1 2 3 0.00196807 0.00000212 0.00000000 0.00000124 0.00000043 0.00000043 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 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 D86 D87 D88 D89 D90 D91 D92 D93 2.84812 2.66970 2.57220 2.89893 2.08980 2.08188 2.87039 2.08545 2.09409 2.79109 2.64751 2.69855 2.66443 2.68797 2.66870 2.06655 2.69174 2.06466 2.74618 2.71195 2.70394 2.67002 2.07041 2.65949 2.06887 2.63408 2.06998 2.64005 2.06905 2.67491 2.06835 2.06767 2.71354 2.06755 2.06856 2.06837 2.08277 2.13142 1.92356 1.87441 1.88081 1.92679 1.95372 1.90223 1.91038 1.89666 1.92020 1.93468 1.93550 1.86570 2.06637 2.04847 2.16817 2.06306 2.13223 2.08787 2.09016 2.10774 2.08477 2.13158 2.03329 2.11831 2.13809 2.06692 2.07788 2.05553 2.12933 2.09831 2.06112 2.14910 2.07291 2.10450 2.08592 2.09277 2.10125 2.10518 2.07637 2.08561 2.09052 2.10706 2.09342 2.08639 2.10337 2.09335 2.09428 2.09549 2.09445 2.09248 2.09622 2.10232 2.09776 2.08311 2.11380 2.09110 2.07828 0.72711 -1.37254 2.86362 -2.45169 1.73185 -0.31517 -0.05004 3.11083 3.12985 0.00753 -3.09718 0.03957 0.00581 -3.14063 -0.98423 -3.09930 1.14672 1.08358 -1.03149 -3.06866 -3.07721 1.09090 -0.94626 0.62471 -2.52360 2.71661 -0.43169 -1.49705 1.63783 -0.36302 2.81311 2.75787 -0.34919 -0.01909 3.09615 -3.14016 -0.02493 0.04534 -3.13034 -3.08972 0.01780 -3.13907 0.00424 -0.00428 3.13903 3.09011 -0.08173 -0.01705 3.09429 -0.00777 3.13898 3.13890 0.00247 0.01706 -3.13578 -3.09802 0.03232 -0.00333 -3.13418 3.13319 0.00235 3.13717 -0.00579 0.00086 3.14108 -3.13417 0.00765 -0.00390 3.13792 -0.01021 -3.13860 3.12966 0.00127 0.00265 3.13462 -3.10918 0.02278 -0.00253 3.13975 3.14045 -0.00046 0.00232 -3.14018 -3.13951 0.00118 0.01104 -3.12091 3.13942 0.00748 0.00097 -3.13972 -3.14131 0.00118 -0.00027 0.00033 -0.00016 -0.00001 -0.00001 -0.00007 -0.00003 -0.00006 -0.00006 0.00017 0.00007 -0.00003 0.00011 0.00017 0.00013 -0.00004 0.00014 -0.00009 -0.00048 -0.00011 -0.00003 -0.00007 -0.00005 -0.00006 -0.00004 0.00013 -0.00001 0.00016 -0.00002 -0.00004 -0.00003 -0.00004 -0.00009 -0.00005 -0.00006 0.00000 0.00002 -0.00003 0.00007 -0.00001 -0.00003 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00011 -0.00009 0.00021 0.00003 -0.00007 0.00004 0.00000 0.00016 -0.00016 0.00003 0.00008 -0.00011 -0.00006 0.00004 0.00002 0.00003 -0.00010 0.00007 0.00012 -0.00017 0.00005 0.00001 0.00003 -0.00003 0.00012 -0.00007 -0.00005 0.00001 0.00003 -0.00004 -0.00001 0.00004 -0.00003 0.00003 -0.00002 -0.00001 -0.00005 0.00004 0.00001 -0.00006 0.00005 0.00001 -0.00007 0.00006 0.00002 0.00003 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 -0.00004 -0.00006 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00004 0.00003 0.00002 0.00004 0.00000 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00017 -0.00009 0.00002 0.00003 0.00002 -0.00009 0.00004 0.00004 0.00001 0.00001 0.00003 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00005 0.00007 0.00005 -0.00004 0.00003 0.00000 -0.00002 -0.00009 0.00000 -0.00010 0.00000 0.00000 0.00002 0.00001 0.00006 0.00002 0.00003 -0.00010 0.00010 0.00001 -0.00002 0.00004 -0.00010 -0.00004 0.00009 0.00004 -0.00001 -0.00010 0.00009 -0.00006 0.00015 -0.00008 -0.00005 -0.00016 0.00020 -0.00002 0.00005 -0.00002 0.00002 -0.00004 0.00002 0.00009 -0.00007 -0.00001 0.00017 -0.00004 -0.00013 -0.00003 0.00004 -0.00001 -0.00008 0.00011 -0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 0.00006 0.00000 -0.00014 0.00013 0.00001 -0.00012 0.00010 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00006 0.00000 0.00012 -0.00012 0.00003 0.00008 -0.00011 0.00015 0.00019 0.00018 0.00022 0.00026 0.00025 0.00002 0.00001 -0.00005 -0.00006 0.00008 0.00010 0.00015 0.00016 -0.00019 -0.00005 0.00005 -0.00018 -0.00004 0.00006 -0.00010 0.00004 0.00014 -0.00002 0.00020 -0.00018 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0.00036 -0.00023 0.00260 0.00230 0.00255 0.00262 0.00232 0.00257 -0.00174 0.00010 -0.00177 0.00007 -0.00010 -0.00010 -0.00008 -0.00009 -0.00140 -0.00156 -0.00169 -0.00129 -0.00145 -0.00158 -0.00142 -0.00158 -0.00171 -0.00093 -0.00026 -0.00090 -0.00024 -0.00097 -0.00031 -0.00040 -0.00067 -0.00239 -0.00267 -0.00020 -0.00052 0.00178 0.00146 0.00171 0.00200 0.00106 0.00135 -0.00167 -0.00083 -0.00099 -0.00015 -0.00030 -0.00082 -0.00058 -0.00111 0.00021 -0.00018 0.00021 -0.00018 0.00033 0.00026 0.00065 0.00059 -0.00032 -0.00026 0.00006 0.00013 0.00037 0.00045 -0.00003 0.00005 -0.00012 0.00016 -0.00019 0.00010 -0.00016 0.00061 -0.00100 -0.00023 -0.00056 -0.00088 -0.00004 -0.00036 0.00000 0.00019 -0.00008 0.00011 0.00015 0.00015 -0.00013 -0.00013 0.00094 0.00126 0.00017 0.00049 -0.00006 -0.00006 -0.00025 -0.00025 2.84730 2.67073 2.57174 2.89883 2.08977 2.08169 2.87018 2.08533 2.09393 2.79152 2.64759 2.69859 2.66465 2.68838 2.66894 2.06648 2.69199 2.06448 2.74511 2.71175 2.70392 2.66986 2.07029 2.65935 2.06875 2.63425 2.06996 2.64029 2.06900 2.67482 2.06826 2.06757 2.71352 2.06742 2.06842 2.06785 2.08323 2.13148 1.92352 1.87438 1.88087 1.92708 1.95367 1.90200 1.91004 1.89672 1.92054 1.93495 1.93527 1.86562 2.06580 2.04807 2.16910 2.06305 2.13212 2.08799 2.09029 2.10814 2.08425 2.13163 2.03390 2.11765 2.13799 2.06701 2.07789 2.05552 2.12911 2.09855 2.06152 2.14862 2.07300 2.10454 2.08606 2.09258 2.10173 2.10470 2.07635 2.08559 2.09052 2.10708 2.09339 2.08646 2.10334 2.09347 2.09420 2.09543 2.09418 2.09276 2.09620 2.10218 2.09812 2.08289 2.11367 2.09146 2.07805 0.72970 -1.37025 2.86617 -2.44907 1.73417 -0.31260 -0.05178 3.11093 3.12808 0.00760 -3.09727 0.03947 0.00573 -3.14071 -0.98563 -3.10087 1.14503 1.08229 -1.03295 -3.07024 -3.07863 1.08932 -0.94797 0.62378 -2.52386 2.71571 -0.43193 -1.49802 1.63752 -0.36342 2.81244 2.75547 -0.35186 -0.01928 3.09564 -3.13838 -0.02347 0.04705 -3.12834 -3.08865 0.01915 -3.14073 0.00341 -0.00527 3.13887 3.08982 -0.08255 -0.01763 3.09319 -0.00756 3.13880 3.13911 0.00229 0.01739 -3.13552 -3.09737 0.03291 -0.00366 -3.13444 3.13325 0.00247 3.13753 -0.00535 0.00083 3.14113 -3.13430 0.00781 -0.00409 3.13802 -0.01037 -3.13799 3.12866 0.00104 0.00209 3.13374 -3.10922 0.02242 -0.00253 3.13994 3.14036 -0.00035 0.00247 -3.14003 -3.13964 0.00105 0.01198 -3.11965 3.13959 0.00797 0.00091 -3.13978 -3.14155 0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000479 0.000071 0.008983 0.001968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.023951e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 2 4 7 3 19 20 5 21 22 6 8 6 11 12 9 23 10 24 10 13 14 15 25 16 26 17 27 18 28 16 29 30 18 31 32 1.5072 1.4127 1.3612 1.5341 1.1059 1.1017 1.5189 1.1036 1.1081 1.477 1.401 1.428 1.41 1.4224 1.4122 1.0936 1.4244 1.0926 1.4532 1.4351 1.4309 1.4129 1.0956 1.4073 1.0948 1.3939 1.0954 1.3971 1.0949 1.4155 1.0945 1.0942 1.4359 1.0941 1.0946 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 4 1 1 1 3 3 19 2 2 2 5 5 21 1 1 6 3 3 6 4 4 5 1 1 9 4 4 10 7 7 10 8 8 9 5 5 15 6 6 16 9 9 17 10 10 18 11 11 16 12 12 15 13 13 18 14 14 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 7 7 3 19 20 19 20 20 5 21 22 21 22 22 6 8 8 6 11 11 5 12 12 9 23 23 10 24 24 10 13 13 9 14 14 15 25 25 16 26 26 17 27 27 18 28 28 16 29 29 15 30 30 18 31 31 17 32 32 118.5089 119.334 122.1212 110.2119 107.396 107.7626 110.397 111.9401 108.9895 109.4566 108.6706 110.0195 110.8488 110.8959 106.897 118.3942 117.3688 124.2269 118.2049 122.1676 119.6264 119.7576 120.7645 119.4487 122.1304 116.4989 121.3701 122.5033 118.4259 119.0539 117.7733 122.0016 120.2244 118.0937 123.1345 118.7687 120.5791 119.5142 119.9066 120.3926 120.6179 118.9672 119.4966 119.7779 120.7255 119.9443 119.5414 120.5143 119.9399 119.9931 120.0626 120.0029 119.8901 120.1047 120.4538 120.1926 119.3535 121.1117 119.8113 119.0769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 4 4 4 7 7 7 2 2 7 7 2 2 4 4 1 1 1 19 19 19 20 20 20 2 2 21 21 22 22 1 1 8 8 1 1 6 6 3 3 11 11 3 3 6 6 4 4 5 5 1 1 23 23 4 4 24 24 7 7 13 13 7 7 10 10 8 8 9 9 5 5 25 25 6 6 26 26 9 9 27 27 10 10 28 28 11 11 29 29 13 13 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 2 2 2 2 2 2 4 4 4 4 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 3 19 20 3 19 20 6 8 6 8 9 23 9 23 5 21 22 5 21 22 5 21 22 6 11 6 11 6 11 5 12 5 12 10 24 10 24 4 12 4 12 15 25 15 25 16 26 16 26 10 13 10 13 9 14 9 14 8 14 8 14 17 27 17 27 18 28 18 28 16 29 16 29 15 30 15 30 18 31 18 31 17 32 17 32 12 30 12 30 14 32 14 41.6601 -78.6409 164.0735 -140.4715 99.2275 -18.0581 -2.8672 178.2375 179.327 0.4317 -177.4551 2.2671 0.3332 -179.9446 -56.3923 -177.577 65.7021 62.0845 -59.1002 -175.8212 -176.3114 62.504 -54.217 35.7933 -144.5914 155.6506 -24.7341 -85.7744 93.8409 -20.7995 161.1795 158.014 -20.007 -1.0935 177.3965 -179.9182 -1.4282 2.5977 -179.355 -177.0277 1.0196 -179.8552 0.2429 -0.2452 179.8529 177.0505 -4.683 -0.9767 177.2899 -0.4454 179.8504 179.8458 0.1415 0.9773 -179.6671 -177.5036 1.852 -0.191 -179.5754 179.5187 0.1344 179.7465 -0.332 0.0493 179.9708 -179.575 0.4384 -0.2236 179.7898 -0.585 -179.8288 179.3165 0.0727 0.1518 179.6003 -178.1431 1.3053 -0.145 179.8947 179.9343 -0.0261 0.1329 -179.919 -179.8807 0.0675 0.6325 -178.8147 179.8758 0.4286 0.0557 -179.8928 -179.9836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1885999999999 AuxInfo=1/0/N:18,17,15,16,11,14,13,12,3,2,8,7,5,10,9,6,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:32NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s4;s7;s8s9;s5;s6;s9;s10;s11;s12s15;s13;s14s17;s2;s2;s3;s3;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485202 0.000000 2.456349 1.516810 0.000000 1.364784 2.483367 2.867006 0.000000 2.825452 2.453655 1.501846 2.498987 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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 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 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 1.15921 0.83090 0.84019 0.69320 1.01899 1.01783 1.05572 0.08426 0.05978 0.36714 1.17428 0.81416 0.73905 0.64383 0.85142 0.83998 0.96478 0.05885 0.13072 0.20027 1.17415 0.81417 0.72134 0.67338 0.89813 0.90780 0.91688 0.16392 0.13810 0.18035 1.17431 0.81379 0.76247 0.36734 0.96276 0.83260 0.80200 -0.08082 -0.10815 0.19056 1.17433 0.81381 0.75442 0.38162 0.93487 0.89451 0.77648 -0.15000 -0.12236 0.16677 1.17423 0.81380 0.74656 0.44581 0.88108 0.94096 0.83117 -0.09750 -0.13177 0.20020 1.17435 0.81384 0.76676 0.52593 0.85273 0.99071 0.75808 0.14837 0.16113 0.17643 1.17429 0.81383 0.74943 0.60454 0.92473 0.95902 0.75984 0.02424 0.21897 0.20399 1.17421 0.81373 0.75753 0.39815 0.94578 0.92982 0.79954 -0.11996 -0.26690 0.19588 1.17427 0.81371 0.76235 0.37188 0.94916 0.93635 0.76589 -0.13473 -0.25320 0.19731 1.17434 0.81398 0.75342 0.55881 0.92562 0.93930 0.77130 0.09623 0.16084 0.22437 1.17434 0.81396 0.75333 0.55778 0.94309 0.92039 0.76583 0.10417 0.11900 0.22257 1.17434 0.81396 0.75469 0.56902 0.91700 0.96175 0.74942 0.02599 0.18105 0.21964 1.17434 0.81398 0.75430 0.55781 0.92563 0.95093 0.75575 0.06730 0.17761 0.21864 1.17440 0.81406 0.76182 0.52429 0.96388 0.91673 0.73899 0.14292 -0.02648 0.19878 1.17437 0.81407 0.75633 0.53304 0.91883 0.94717 0.76149 -0.00563 0.13432 0.21269 1.17439 0.81407 0.76087 0.53520 0.96689 0.92215 0.73242 0.13313 -0.02650 0.20813 1.17441 0.81403 0.76350 0.53764 0.95121 0.94558 0.71551 0.06921 0.03605 0.20514 0.51133 0.19569 0.51520 0.23088 0.51078 0.21859 0.51103 0.22664 0.51362 0.20601 0.51191 0.21330 0.51708 0.22099 0.51988 0.23724 0.51486 0.22404 0.51491 0.21941 0.51644 0.21924 0.51611 0.22441 0.51446 0.21294 0.51464 0.21287 2.0547 2.3565 -0.2443 3.1360 -44.4712 -71.6520 -105.8164 -2.1047 -0.2090 -0.7171 29.5087 2.3278 -31.8365 -2.1047 -0.2090 -0.7171 59.0818 4.0940 -0.6242 3.0742 -20.5770 9.7146 -1.2802 5.1854 -4.7784 -12.2900 -3717.0305 -1030.4484 -163.5714 6.6859 -7.8622 5.7196 -5.2258 -0.5825 -1.9152 -856.0869 -990.6476 -239.9353 3.8559 14.6517 -7.6451 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 0 218.1885999999999 AuxInfo=1/0/N:18,17,15,16,11,14,13,12,3,2,8,7,5,10,9,6,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:32NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s4;s7;s8s9;s5;s6;s9;s10;s11;s12s15;s13;s14s17;s2;s2;s3;s3;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.507161 0.000000 2.494483 1.534050 0.000000 1.412743 2.509964 2.880142 0.000000 2.892484 2.492553 1.518947 2.512840 0.000000 2.482302 2.835332 2.529177 1.476983 1.428011 0.000000 1.361152 2.476754 3.664319 2.427653 4.240804 3.751209 0.000000 2.403837 3.781955 4.232647 1.401000 3.792784 2.544027 2.782062 0.000000 2.427294 3.797635 4.843617 2.863416 5.152873 4.338296 1.412214 2.467864 0.000000 2.816466 4.323020 5.080954 2.477177 4.968168 3.853755 2.453322 1.424409 1.453218 0.000000 4.296513 3.749996 2.564292 3.801804 1.409956 2.453129 5.648620 4.968315 6.538132 6.244556 0.000000 3.766622 4.211489 3.838900 2.520708 2.461653 1.422410 4.928394 3.021676 5.253581 4.436386 2.824446 0.000000 3.742468 4.964548 6.100410 4.298514 6.546433 5.773075 2.490361 3.786148 1.435101 2.504197 7.942783 6.665083 0.000000 4.246898 5.753341 6.475096 3.797481 6.264823 5.054866 3.756102 2.510860 2.482073 1.430861 7.470160 5.373001 2.864306 0.000000 5.141040 4.871605 3.858687 4.310845 2.451780 2.834785 6.483382 5.222504 7.170122 6.612131 1.412914 2.444693 8.604087 7.680535 0.000000 4.926075 5.054162 4.355151 3.809615 2.836719 2.455480 6.179596 4.412949 6.617809 5.833479 2.448740 1.407340 8.040252 6.744307 1.415503 0.000000 4.871125 6.210281 7.260701 5.131735 7.533285 6.591623 3.748049 4.276363 2.443834 2.853264 8.892794 7.278445 1.393897 2.467148 9.403792 8.678859 0.000000 5.070102 6.538848 7.417802 4.925299 7.408442 6.284978 4.239780 3.771672 2.828322 2.448417 8.681372 6.717727 2.456386 1.397055 8.990416 8.103088 1.435942 0.000000 2.119226 1.105876 2.181465 2.906772 2.760123 3.045750 3.032564 4.160621 4.281249 4.750264 3.837767 4.244459 5.425350 6.151788 4.845945 5.008877 6.646685 6.953025 0.000000 2.120928 1.101682 2.197711 3.388941 3.468000 3.891097 2.538122 4.516164 3.946287 4.781331 4.659535 5.287592 4.875583 6.178433 5.871839 6.129829 6.216498 6.768770 1.797090 0.000000 3.441931 2.157564 1.103571 3.922718 2.172152 3.420931 4.531532 5.300101 5.802647 6.134775 2.709311 4.605046 6.998713 7.542765 4.103622 4.875566 8.218931 8.453147 2.493962 2.536933 0.000000 2.792408 2.178354 1.108147 3.183721 2.176212 3.027698 3.759012 4.366140 4.845779 5.106052 3.124615 4.319205 6.026912 6.440717 4.379699 4.861861 7.153311 7.328072 3.097718 2.507968 1.776723 0.000000 2.092109 2.609452 3.922939 3.390086 4.805945 4.573959 1.093569 3.873952 2.190459 3.463333 6.185635 5.838438 2.756605 4.664698 7.164573 7.014322 4.140546 4.920057 3.138862 2.207961 4.599839 3.994252 0.000000 3.393147 4.654749 4.871198 2.147974 4.129378 2.764268 3.874023 1.092569 3.459526 2.175821 5.087655 2.713104 4.672866 2.748107 5.054075 4.032947 4.929298 4.135362 4.972537 5.478309 5.923324 4.997624 4.965454 0.000000 4.942610 4.116092 2.778334 4.680351 2.170338 3.445186 6.259505 5.918929 7.276571 7.128118 1.095612 3.920043 8.640682 8.401278 2.177229 3.441198 9.672019 9.562096 4.212323 4.857868 2.503057 3.261603 6.648451 6.114316 0.000000 4.114118 4.848801 4.719702 2.756415 3.459489 2.192734 5.077132 2.743090 5.119505 4.082457 3.918712 1.094799 6.458927 4.789580 3.430038 2.161388 6.886482 6.161565 4.853003 5.896265 5.560535 5.154146 6.075778 2.144546 5.014209 0.000000 4.096284 5.071525 6.301760 4.933844 6.966631 6.372482 2.738661 4.661313 2.195636 3.495124 8.376408 7.394414 1.095389 3.959692 9.169086 8.733312 2.168651 3.455390 5.524864 4.750939 7.088713 6.216945 2.550510 5.623143 8.972536 7.294538 0.000000 4.896916 6.384356 6.940498 4.156276 6.505153 5.196926 4.638060 2.759779 3.476533 2.188841 7.582211 5.230425 3.959169 1.094893 7.597190 6.528299 3.461674 2.168847 6.745239 6.935416 8.023590 6.919999 5.617334 2.544431 8.573660 4.492452 5.054557 0.000000 6.209064 5.838133 4.739330 5.405275 3.441167 3.929306 7.558237 6.293754 8.264016 7.692297 2.177257 3.436198 9.697704 8.729861 1.094522 2.180335 10.493001 10.054479 5.767099 6.799567 4.807551 5.228950 8.207633 6.063345 2.506321 4.331146 10.254276 8.595734 0.000000 5.890581 6.105795 5.449184 4.689068 3.930809 3.445844 7.091204 5.076079 7.400604 6.478423 3.440729 2.170839 8.796490 7.228061 2.180489 1.094163 9.318346 8.612445 6.006310 7.190929 5.950135 5.937957 7.972722 4.505683 4.345694 2.482938 9.554446 6.862806 2.512622 0.000000 5.852060 7.122494 8.220274 6.202514 8.574179 7.668959 4.646322 5.370425 3.441422 3.947078 9.946233 8.371009 2.161932 3.446701 10.487313 9.772051 1.094103 2.190720 7.550684 7.020281 9.144285 8.082747 4.861903 6.005380 10.698857 7.968293 2.503796 4.350715 11.577777 10.407652 0.000000 6.141731 7.620226 8.463529 5.905535 8.384644 7.208309 5.334392 4.666401 3.922797 3.441807 9.617380 7.511457 3.436648 2.161138 9.837228 8.870398 2.188132 1.094634 8.019693 7.862673 9.511608 8.353254 5.997770 4.850890 10.527544 6.857718 4.346469 2.497192 10.880471 9.289170 2.504244 0.000000 1.1080779 0.2513369 0.2078906 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= 203 204 205 206 206 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8430 LenP2D= 28136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.37D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 204 205 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.551269698123 -709.616337319408 -0.065067621285 -709.688978223077 -0.072640903669 -709.205375611066 0.483602612011 -709.762441763813 -0.557066152747 -709.796008669025 -0.033566905212 -709.798079628992 -0.002070959967 -709.798190638618 -0.000111009626 -709.798215031628 -0.000024393010 -709.798222738463 -0.000007706835 -709.798189017496 0.000033720967 -709.798189062425 -0.000000044929 -709.798189257592 -0.000000195167 -709.798189414753 -0.000000157161 -709.798189445868 -0.000000031115 -709.798189446333 -0.000000000466 -709.798189446391 -0.000000000057 -709.798189446393 -0.000000000002 -709.798189446 18 7.071748852402e+02 -4.015257935706e+03 1.405692628618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.08362963e-01 9.27136606e-01 -9.61085019e-02 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 7 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 0.022195788 0.024818008 -0.000814727 -0.003094651 0.005054962 0.000742386 -0.002694563 -0.001447108 -0.002913431 -0.019608192 -0.034911762 0.004665245 -0.007712174 0.010560327 0.003863465 0.002020557 -0.002929908 -0.002403076 -0.002564781 0.010496748 -0.000590988 -0.020451278 0.002571195 -0.001622572 0.003977878 0.021524036 -0.002888482 -0.004085068 -0.024461609 0.002101823 0.001869365 0.007232098 0.000528160 0.005560707 -0.012577605 -0.001400691 0.024368912 0.009423974 -0.000367140 0.014946787 -0.016261105 0.002325722 -0.015102330 -0.000507850 0.001931467 0.006076515 -0.013178752 -0.003213575 0.004747815 0.029113513 -0.003289598 -0.009718933 -0.025961430 0.002836409 -0.005761100 0.001636174 -0.004508168 0.005423047 0.002581961 -0.000854649 -0.002588479 0.003567362 0.000505177 0.003122066 0.004690407 0.006653822 0.002272514 0.004876845 -0.000117353 -0.004185912 -0.001668444 0.000545804 -0.001897339 0.005716795 0.001245137 0.004939297 -0.003159288 -0.001858597 -0.000244174 0.005414675 -0.000651103 -0.003327715 -0.004077501 0.000444447 -0.005949289 -0.001063835 0.000185863 -0.001046096 -0.005098281 -0.001510280 0.004967633 0.002259792 -0.000166814 0.003543194 -0.004234396 0.000596315 0.034911762 0.009506359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -709.810536459832 -709.810644811621 -0.000108351788 -709.810636044221 0.000008767399 -709.810647105050 -0.000011060828 -709.810641295874 0.000005809176 -709.810641102836 0.000000193038 -709.810641515554 -0.000000412718 -709.810641655473 -0.000000139919 -709.810641675151 -0.000000019678 -709.810641675324 -0.000000000173 -709.810641675416 -0.000000000092 -709.810641675417 -0.000000000001 -709.810641675 12 7.061478617270e+02 -3.985540882871e+03 1.391557573628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.243212 -10.120121 -10.116947 -10.093604 -10.080295 -10.080004 -10.067798 -10.056140 -10.054343 -10.052638 -10.050197 -10.049533 -10.048755 -10.043553 -10.034928 -10.027655 -10.026762 -10.025226 -1.080883 -0.941508 -0.921306 -0.889569 -0.873169 -0.844441 -0.833926 -0.801746 -0.793222 -0.757529 -0.738488 -0.721189 -0.693561 -0.674362 -0.655656 -0.630108 -0.623001 -0.610909 -0.588521 -0.576736 -0.565383 -0.555142 -0.552572 -0.529959 -0.527869 -0.525707 -0.521876 -0.509094 -0.498178 -0.494125 -0.481511 -0.476427 -0.467448 -0.455733 -0.445060 -0.441667 -0.427082 -0.423684 -0.420175 -0.391341 -0.369572 -0.346742 -0.335180 -0.247416 -0.223166 -0.167077 -0.158927 -0.153573 -0.107267 -0.072814 -0.054158 -0.040081 -0.034733 -0.027541 -0.022791 -0.016370 -0.013235 -0.005477 0.008387 0.010146 0.015177 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22.125717 22.277851 22.347072 22.380838 22.409537 22.426049 22.455401 22.467435 22.493104 22.521477 22.531689 22.554424 22.572918 22.592896 22.611065 22.634848 22.666708 31.333284 22.045162 15.953078 15.954163 15.957449 15.953266 15.952285 15.951833 15.954167 15.952857 15.955382 15.954146 15.955485 15.954092 15.955677 15.954149 15.955373 15.954393 15.955309 1.883306 1.511791 1.542080 1.535225 1.567411 1.619545 1.618252 1.612164 1.708409 1.599167 1.536346 1.582244 1.455407 1.498900 1.461259 1.417827 1.271880 1.421906 1.142037 1.226997 1.288244 1.302895 1.403145 1.391451 1.283478 1.327347 1.205803 1.308185 1.141800 1.357130 1.263309 1.277205 1.114466 1.481152 1.374567 1.174758 1.468731 1.297484 1.249267 1.208117 1.232296 1.181000 1.261682 1.590966 1.495120 1.412218 1.443881 1.536177 1.707423 1.812723 1.265058 1.437207 1.544804 1.373320 1.299694 1.413330 1.674734 1.357488 1.268989 1.389472 1.253598 1.249920 1.398897 1.255116 1.355631 1.348122 1.247846 1.375608 1.555439 1.370511 1.273636 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57.392692 57.404132 57.397424 57.396386 57.398661 57.394270 57.380843 57.382061 80.070280 7.061478617270D+02 PT1012.200S 2017-08-22T06:06:59.000+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 N 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 -0.127214 -0.417360 -0.588214 0.283147 0.375547 0.195470 -0.368338 -0.432859 0.372225 0.417007 -0.418206 -0.374457 -0.366853 -0.396294 -0.209386 -0.246693 -0.220748 -0.212279 0.292980 0.253917 0.270634 0.262333 0.280368 0.274794 0.261931 0.242873 0.261109 0.265683 0.264311 0.259473 0.272604 0.272498 1.00000 -10.08000 -10.06780 -10.05614 -10.05434 -10.05264 -10.05020 -10.04953 -10.04875 -10.04355 -10.03493 -10.02765 -10.02676 -10.02523 -1.08088 -0.94151 -0.92131 -0.88957 -0.87317 -0.84444 -0.83393 -0.80175 -0.79322 -0.75753 -0.73849 -0.72119 -0.69356 -0.67436 -0.65566 -0.63011 -0.62300 -0.61091 -0.58852 -0.57674 -0.56538 -0.55514 -0.55257 -0.52996 -0.52787 -0.52571 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187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.24321 -10.12012 -10.11695 -10.09360 -10.08030 -10.08000 -10.06780 -10.05614 -10.05434 -10.05264 -10.05020 -10.04953 -10.04875 -10.04355 -10.03493 -10.02765 -10.02676 -10.02523 -1.08088 -0.94151 -0.92131 -0.88957 -0.87317 -0.84444 -0.83393 -0.80175 -0.79322 -0.75753 -0.73849 -0.72119 -0.69356 -0.67436 -0.65566 -0.63011 -0.62300 -0.61091 -0.58852 -0.57674 -0.56538 -0.55514 -0.55257 -0.52996 -0.52787 -0.52571 -0.52188 -0.50909 -0.49818 -0.49412 -0.48151 -0.47643 -0.46745 -0.45573 -0.44506 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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 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 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 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 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 1.15928 0.83090 0.83752 0.72131 1.00506 1.00046 1.05291 0.07999 0.09426 0.37159 1.17434 0.81417 0.73855 0.65554 0.83902 0.83567 0.95711 0.05990 0.13357 0.19190 1.17420 0.81419 0.71976 0.68846 0.89011 0.89840 0.91193 0.15862 0.13493 0.18114 1.17438 0.81378 0.76311 0.39279 0.95674 0.81409 0.79794 -0.08607 -0.11147 0.19492 1.17437 0.81385 0.75409 0.40168 0.92734 0.88534 0.77279 -0.15063 -0.12187 0.16386 1.17427 0.81382 0.74563 0.47085 0.87518 0.93179 0.82613 -0.10074 -0.13269 0.20127 1.17438 0.81389 0.76631 0.54141 0.84665 0.98434 0.75322 0.15137 0.15268 0.18271 1.17431 0.81384 0.74820 0.61325 0.91777 0.95464 0.76135 0.01993 0.20977 0.21223 1.17430 0.81381 0.75290 0.46219 0.92930 0.90901 0.78870 -0.12008 -0.27507 0.20495 1.17437 0.81377 0.75888 0.43838 0.93257 0.91563 0.75179 -0.12875 -0.25743 0.20127 1.17438 0.81401 0.75288 0.57531 0.92076 0.93079 0.76524 0.09324 0.15214 0.23026 1.17437 0.81399 0.75312 0.56851 0.93862 0.90953 0.76515 0.09670 0.11444 0.22482 1.17438 0.81399 0.75533 0.57746 0.90489 0.95743 0.74677 0.03688 0.16440 0.22364 1.17437 0.81401 0.75463 0.56547 0.91848 0.94310 0.75361 0.07116 0.16712 0.22287 1.17445 0.81410 0.76163 0.54089 0.95531 0.90409 0.73268 0.13935 -0.01784 0.20360 1.17441 0.81410 0.75617 0.55007 0.91108 0.93987 0.75524 -0.00441 0.13259 0.21476 1.17443 0.81411 0.76034 0.55226 0.96213 0.90695 0.72801 0.12962 -0.02649 0.21296 1.17446 0.81407 0.76334 0.55306 0.94547 0.93086 0.70925 0.06264 0.04066 0.20990 0.50729 0.20787 0.51258 0.23931 0.50730 0.22664 0.50618 0.23648 0.50946 0.21184 0.51027 0.22208 0.51285 0.22982 0.51598 0.24353 0.51074 0.22949 0.51103 0.22403 0.51210 0.22884 0.51225 0.23154 0.51064 0.22267 0.51084 0.22388 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 N 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 -0.153273 -0.399760 -0.571738 0.289799 0.379187 0.194479 -0.366957 -0.425286 0.359991 0.399510 -0.409011 -0.359260 -0.355180 -0.384816 -0.208250 -0.243882 -0.214317 -0.203697 0.284841 0.248107 0.266060 0.257343 0.278694 0.267645 0.257330 0.240489 0.259763 0.264933 0.259066 0.256212 0.266693 0.265283 1.00000 7.57685307e-01 9.15020333e-01 -9.99077554e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9258 2.3257 -0.2539 3.0303 -42.8622 -70.6535 -106.6605 -1.8268 -0.1564 -0.6024 30.5298 2.7386 -33.2684 -1.8268 -0.1564 -0.6024 59.7366 4.8822 -0.9521 2.9741 -21.1861 9.9331 -2.0438 5.3165 -5.1394 -12.5031 -3744.5731 -1066.6061 -166.7210 9.7748 -8.4982 5.8718 -4.3750 2.7013 -1.4190 -863.8835 -1012.7977 -249.0926 3.9956 16.4677 -8.9749 0 -709.8106417 6.533E-9 1.549E-4 22.698193,2.036068,-24.734261,-1.3581646,-0.1162673,-0.4478649 C01 [X(C17H14N1)] 0.7988749 0.8481439 -0.1016851 @ 0.000108176 0.000611134 -0.000035571 0.000134929 -0.000280338 0.000037064 -0.000028184 0.000136546 -0.000005346 -0.000002039 -0.000371411 -0.000095413 0.000107146 -0.000072133 -0.000006857 0.000088437 0.000190881 0.000079789 -0.000341031 0.000107322 0.000000788 -0.000032394 -0.000233592 0.000064909 0.000137539 -0.000588632 0.000117553 0.000276838 0.000692615 -0.000069820 -0.000148435 0.000001647 0.000047920 -0.000289378 -0.000054338 -0.000010662 -0.000287591 0.000106536 -0.000028938 -0.000294124 -0.000049762 0.000012907 0.000060978 0.000044488 0.000016381 0.000015052 -0.000123743 -0.000023408 0.000145393 -0.000104244 0.000003480 0.000224968 0.000023916 0.000001266 0.000032836 0.000009513 0.000004358 -0.000054985 -0.000043679 -0.000035131 0.000052196 -0.000030703 0.000026937 -0.000045053 -0.000065292 -0.000038126 0.000082234 -0.000054831 0.000002566 0.000034697 0.000079199 -0.000020253 0.000007171 -0.000057229 -0.000016040 -0.000015273 0.000040907 0.000000578 0.000026936 -0.000014445 0.000016004 0.000042037 0.000015186 -0.000008179 0.000030159 0.000001326 -0.000006832 -0.000000711 0.000047284 -0.000037949 -0.000045563 -0.000020920 0.000016909 -0.000022961 0.000056792 -0.000010882 218.1885999999999 AuxInfo=1/0/N:18,17,15,16,11,14,13,12,3,2,8,7,5,10,9,6,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:32NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s4;s7;s8s9;s5;s6;s9;s10;s11;s12s15;s13;s14s17;s2;s2;s3;s3;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000114943 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C17H14N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1885999999999 1 1 AuxInfo=1/0/N:18,17,15,16,11,14,13,12,3,2,8,7,5,10,9,6,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:32NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s4;s7;s8s9;s5;s6;s9;s10;s11;s12s15;s13;s14s17;s2;s2;s3;s3;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3016.inp" -scrdir="/scratch/" chk=000114943-Freq.chk nprocshared=8 mem=21GB #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 000114943 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 14 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 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 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 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 (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| 0.000684 0.000154 0.014338 0.004349 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.884662e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1178.0248227243 208 488 208 61 61 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 32 32 32 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 0 218.1885999999999 AuxInfo=1/0/N:18,17,15,16,11,14,13,12,3,2,8,7,5,10,9,6,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:32NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s4;s7;s8s9;s5;s6;s9;s10;s11;s12s15;s13;s14s17;s2;s2;s3;s3;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.507161 0.000000 2.494484 1.534050 0.000000 1.412744 2.509965 2.880142 0.000000 2.892485 2.492553 1.518947 2.512840 0.000000 2.482302 2.835332 2.529177 1.476983 1.428011 0.000000 1.361151 2.476753 3.664318 2.427653 4.240804 3.751208 0.000000 2.403837 3.781955 4.232647 1.400999 3.792783 2.544026 2.782062 0.000000 2.427294 3.797635 4.843617 2.863416 5.152874 4.338296 1.412214 2.467864 0.000000 2.816466 4.323020 5.080954 2.477176 4.968168 3.853754 2.453322 1.424409 1.453218 0.000000 4.296513 3.749996 2.564292 3.801804 1.409956 2.453129 5.648619 4.968315 6.538131 6.244555 0.000000 3.766622 4.211489 3.838900 2.520707 2.461652 1.422410 4.928393 3.021675 5.253581 4.436385 2.824446 0.000000 3.742468 4.964548 6.100410 4.298515 6.546433 5.773075 2.490362 3.786149 1.435101 2.504198 7.942783 6.665083 0.000000 4.246898 5.753341 6.475096 3.797480 6.264823 5.054865 3.756102 2.510859 2.482073 1.430861 7.470159 5.373000 2.864306 0.000000 5.141041 4.871605 3.858687 4.310845 2.451780 2.834786 6.483381 5.222504 7.170122 6.612131 1.412914 2.444693 8.604088 7.680535 0.000000 4.926075 5.054162 4.355151 3.809615 2.836719 2.455480 6.179596 4.412948 6.617808 5.833479 2.448739 1.407340 8.040251 6.744307 1.415503 0.000000 4.871125 6.210281 7.260701 5.131735 7.533285 6.591623 3.748050 4.276363 2.443834 2.853264 8.892794 7.278445 1.393896 2.467148 9.403792 8.678859 0.000000 5.070103 6.538848 7.417803 4.925299 7.408443 6.284978 4.239781 3.771673 2.828322 2.448418 8.681372 6.717727 2.456385 1.397055 8.990417 8.103088 1.435942 0.000000 2.119226 1.105875 2.181465 2.906772 2.760123 3.045750 3.032563 4.160621 4.281249 4.750264 3.837767 4.244459 5.425350 6.151788 4.845945 5.008877 6.646685 6.953025 0.000000 2.120927 1.101681 2.197711 3.388941 3.468000 3.891096 2.538121 4.516163 3.946286 4.781330 4.659535 5.287592 4.875583 6.178432 5.871840 6.129828 6.216498 6.768770 1.797090 0.000000 3.441931 2.157564 1.103571 3.922719 2.172152 3.420931 4.531531 5.300101 5.802647 6.134774 2.709311 4.605046 6.998713 7.542765 4.103622 4.875566 8.218931 8.453147 2.493962 2.536934 0.000000 2.792408 2.178354 1.108146 3.183721 2.176212 3.027698 3.759011 4.366140 4.845778 5.106052 3.124614 4.319204 6.026912 6.440716 4.379699 4.861860 7.153311 7.328072 3.097718 2.507969 1.776723 0.000000 2.092109 2.609452 3.922939 3.390086 4.805945 4.573959 1.093570 3.873952 2.190459 3.463333 6.185634 5.838438 2.756606 4.664698 7.164574 7.014321 4.140546 4.920058 3.138862 2.207960 4.599839 3.994253 0.000000 3.393147 4.654749 4.871198 2.147973 4.129378 2.764268 3.874023 1.092569 3.459526 2.175821 5.087654 2.713103 4.672867 2.748106 5.054074 4.032947 4.929298 4.135363 4.972537 5.478308 5.923324 4.997623 4.965454 0.000000 4.942610 4.116091 2.778334 4.680351 2.170337 3.445186 6.259504 5.918929 7.276570 7.128117 1.095612 3.920043 8.640682 8.401277 2.177229 3.441198 9.672018 9.562096 4.212323 4.857868 2.503057 3.261603 6.648450 6.114316 0.000000 4.114118 4.848801 4.719702 2.756414 3.459489 2.192734 5.077131 2.743089 5.119505 4.082456 3.918711 1.094799 6.458928 4.789579 3.430037 2.161387 6.886482 6.161565 4.853003 5.896264 5.560535 5.154145 6.075778 2.144546 5.014208 0.000000 4.096284 5.071526 6.301760 4.933844 6.966632 6.372482 2.738662 4.661313 2.195636 3.495124 8.376407 7.394413 1.095388 3.959691 9.169087 8.733312 2.168650 3.455389 5.524864 4.750939 7.088714 6.216946 2.550511 5.623144 8.972536 7.294538 0.000000 4.896916 6.384357 6.940498 4.156275 6.505153 5.196925 4.638060 2.759779 3.476534 2.188842 7.582211 5.230424 3.959169 1.094893 7.597190 6.528299 3.461674 2.168848 6.745239 6.935416 8.023591 6.919999 5.617335 2.544431 8.573659 4.492452 5.054557 0.000000 6.209065 5.838133 4.739331 5.405276 3.441167 3.929307 7.558237 6.293754 8.264016 7.692297 2.177257 3.436198 9.697705 8.729861 1.094522 2.180335 10.493001 10.054480 5.767100 6.799567 4.807551 5.228950 8.207633 6.063345 2.506322 4.331146 10.254277 8.595734 0.000000 5.890581 6.105795 5.449184 4.689068 3.930808 3.445844 7.091204 5.076079 7.400604 6.478422 3.440728 2.170839 8.796490 7.228061 2.180488 1.094163 9.318346 8.612445 6.006310 7.190929 5.950134 5.937956 7.972722 4.505683 4.345693 2.482938 9.554447 6.862806 2.512621 0.000000 5.852059 7.122493 8.220273 6.202514 8.574179 7.668959 4.646321 5.370425 3.441421 3.947078 9.946232 8.371008 2.161931 3.446701 10.487312 9.772051 1.094103 2.190720 7.550684 7.020280 9.144284 8.082746 4.861903 6.005380 10.698856 7.968292 2.503795 4.350715 11.577777 10.407652 0.000000 6.141731 7.620226 8.463529 5.905535 8.384644 7.208308 5.334393 4.666401 3.922797 3.441807 9.617380 7.511456 3.436648 2.161138 9.837228 8.870397 2.188132 1.094634 8.019693 7.862672 9.511608 8.353254 5.997770 4.850890 10.527543 6.857718 4.346469 2.497192 10.880471 9.289170 2.504244 0.000000 C17H14N(1+) 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 0 218.1885999999999 AuxInfo=1/0/N:18,17,15,16,11,14,13,12,3,2,8,7,5,10,9,6,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:32NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s4;s7;s8s9;s5;s6;s9;s10;s11;s12s15;s13;s14s17;s2;s2;s3;s3;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1080778 0.2513369 0.2078906 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= 9316 NPrTT= 48006 LenC2= 8430 LenP2D= 28136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.37D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 204 205 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.582898314730 -709.640597222615 -0.057698907885 -709.707992322001 -0.067395099386 -709.268125383188 0.439866938812 -709.778673146240 -0.510547763052 -709.808638220407 -0.029965074167 -709.810553451623 -0.001915231215 -709.810622954492 -0.000069502869 -709.810640445582 -0.000017491090 -709.810647720795 -0.000007275213 -709.810645175317 0.000002545478 -709.810645070651 0.000000104666 -709.810645408449 -0.000000337798 -709.810645536683 -0.000000128234 -709.810645570510 -0.000000033826 -709.810645571146 -0.000000000636 -709.810645571207 -0.000000000061 -709.810645571245 -0.000000000038 -709.810645571 18 7.061478412448e+02 -3.985540897652e+03 1.391557588112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953938. IVT= 151662 IEndB= 151662 NGot= 2818572288 MDV= 2582182911 LenX= 2582182911 LenY= 2582139206 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811803. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.06D-15 1.01D-09 XBig12= 1.15D+03 2.58D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.06D-15 1.01D-09 XBig12= 1.34D+02 1.66D+00. 96 vectors produced by pass 2 Test12= 9.06D-15 1.01D-09 XBig12= 8.62D-01 9.75D-02. 96 vectors produced by pass 3 Test12= 9.06D-15 1.01D-09 XBig12= 2.02D-04 1.18D-03. 67 vectors produced by pass 4 Test12= 9.06D-15 1.01D-09 XBig12= 3.82D-08 1.73D-05. 6 vectors produced by pass 5 Test12= 9.06D-15 1.01D-09 XBig12= 3.67D-12 1.91D-07. 2 vectors produced by pass 6 Test12= 9.06D-15 1.01D-09 XBig12= 1.61D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 459 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.822 -0.436 189.331 0.408 1.140 80.305 695.220 -11.762 425.780 2.233 1.403 129.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1696.400S 2017-08-22T06:10:39.000+02:00 -14.24321 -10.12012 -10.11695 -10.09360 -10.08030 -10.08000 -10.06780 -10.05614 -10.05434 -10.05264 -10.05020 -10.04953 -10.04875 -10.04355 -10.03493 -10.02766 -10.02676 -10.02523 -1.08088 -0.94151 -0.92131 -0.88957 -0.87317 -0.84444 -0.83393 -0.80175 -0.79322 -0.75753 -0.73849 -0.72119 -0.69356 -0.67436 -0.65566 -0.63011 -0.62300 -0.61091 -0.58852 -0.57674 -0.56538 -0.55514 -0.55257 -0.52996 -0.52787 -0.52571 -0.52188 -0.50909 -0.49818 -0.49412 -0.48151 -0.47643 -0.46745 -0.45573 -0.44506 -0.44167 -0.42708 -0.42368 -0.42018 -0.39134 -0.36957 -0.34674 -0.33518 -0.24742 -0.22317 -0.16708 -0.15893 -0.15357 -0.10727 -0.07281 -0.05416 -0.04008 -0.03473 -0.02754 -0.02279 -0.01637 -0.01324 -0.00548 0.00839 0.01015 0.01518 0.02396 0.02510 0.03522 0.03902 0.04305 0.05309 0.06133 0.07006 0.08092 0.08256 0.08529 0.09829 0.10203 0.10631 0.10972 0.11424 0.12408 0.13138 0.13499 0.14656 0.15087 0.15917 0.16472 0.17145 0.18070 0.18382 0.19632 0.19728 0.20855 0.21445 0.21928 0.22158 0.22339 0.23422 0.23758 0.24060 0.24267 0.24717 0.25499 0.25658 0.26643 0.27004 0.27831 0.27957 0.28920 0.29414 0.30055 0.30358 0.30752 0.31295 0.32801 0.34200 0.34972 0.35531 0.37742 0.38628 0.39657 0.40066 0.41634 0.42974 0.42985 0.44418 0.45568 0.46866 0.49168 0.49964 0.51147 0.52392 0.53938 0.54535 0.55263 0.56916 0.58380 0.61052 0.63930 0.64946 0.67106 0.72898 0.73983 0.75895 0.78199 0.79537 0.81307 0.83525 0.83752 0.84275 0.85378 0.86283 0.87296 0.88399 0.89998 0.92105 0.95745 0.96695 0.98608 1.01141 1.03307 1.04614 1.05641 1.07595 1.09197 1.10772 1.12745 1.16583 1.17143 1.18531 1.21809 1.25169 1.33154 1.34961 1.38165 22.12572 22.27785 22.34707 22.38084 22.40954 22.42605 22.45540 22.46743 22.49310 22.52148 22.53169 22.55442 22.57292 22.59290 22.61107 22.63485 22.66671 31.33328 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 N 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 -0.153290 -0.399743 -0.571727 0.289803 0.379168 0.194488 -0.366949 -0.425282 0.359993 0.399501 -0.409008 -0.359265 -0.355176 -0.384816 -0.208250 -0.243878 -0.214316 -0.203697 0.284839 0.248104 0.266057 0.257341 0.278691 0.267645 0.257330 0.240490 0.259762 0.264933 0.259067 0.256211 0.266693 0.265283 1.00000 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 N C C C C C C C C C C C C C C C C C -0.153290 0.133200 -0.048328 0.289803 0.379168 0.194488 -0.088257 -0.157638 0.359993 0.399501 -0.151678 -0.118775 -0.095414 -0.119883 0.050816 0.012333 0.052376 0.061586 1.00000 7.94754008e-01 8.52069910e-01 -1.01193334e-01 3.47822302e+02 -4.36137773e-01 1.89330781e+02 4.07808295e-01 1.14044704e+00 8.03053028e+01 -4.9074 -0.0007 -0.0006 -0.0005 6.5767 9.2677 58.3056 74.4252 128.4995 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 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 58.2957 74.4187 128.4970 143.1368 189.1537 228.6090 266.3852 294.5858 321.3788 354.1523 402.1103 426.6518 459.0488 465.0009 467.7014 492.4529 519.6544 539.9485 571.4572 594.0173 626.8155 661.2136 699.5459 718.9362 736.7840 766.8914 769.5793 770.6052 784.2393 805.7424 871.7973 882.5064 887.8834 909.9364 915.5585 925.8958 966.6542 980.7032 986.3727 1008.2238 1010.0387 1017.3373 1020.5383 1042.3409 1057.6008 1100.2173 1129.9893 1152.7531 1187.7229 1188.7136 1196.7233 1208.3710 1223.2827 1232.8476 1270.0249 1270.9540 1299.7353 1309.0130 1336.7376 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