Gaussian 09 GINC-KIMIK2028 CBGUSER 000292560 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:20,19,17,15,16,18,13,11,12,14,8,6,7,10,5,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:36OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s7;s2s4s8;s1s6;s6;s7;s8;s10;s11;s12;s13s16;s14s15;s1;s19;s5;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18535.inp" -scrdir="/scratch/" chk=000292560.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292560 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 10 19 9 5 7 22 5 9 23 6 21 10 11 8 12 9 13 14 15 24 16 25 17 26 18 27 18 28 17 29 30 31 20 32 33 34 35 36 1.3635 1.4706 1.2237 1.4949 1.4043 1.023 1.484 1.4106 1.0241 1.5217 1.1357 1.4158 1.4 1.4132 1.4193 1.4731 1.4057 1.4065 1.3962 1.0922 1.3878 1.0858 1.3901 1.0946 1.3937 1.085 1.4001 1.0873 1.4064 1.0913 1.0863 1.0911 1.5129 1.1028 1.1026 1.0949 1.1004 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 5 5 7 5 5 9 3 3 3 4 4 6 5 5 10 3 3 8 7 7 9 2 2 4 1 1 6 6 6 15 7 7 16 8 8 17 10 10 18 11 11 18 12 12 17 13 13 16 14 14 15 1 1 1 20 20 32 19 19 19 34 34 35 1 3 3 3 4 4 4 5 5 5 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 19 19 19 19 19 19 20 20 20 20 20 20 19 7 22 22 9 23 23 4 6 21 6 21 21 10 11 11 8 12 12 9 13 13 4 8 8 6 14 14 15 24 24 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 16 30 30 15 31 31 20 32 33 32 33 33 34 35 36 35 36 36 119.5764 121.6573 113.1468 116.3957 124.1146 114.7687 116.6026 113.348 110.5935 105.1565 111.5649 106.2398 109.595 122.8531 119.1782 117.9673 121.0802 119.1354 119.6654 120.6497 119.6641 119.6509 117.9324 125.2969 116.7442 114.3915 124.2144 121.3844 121.2143 119.4712 119.3142 119.3633 120.2034 120.4231 120.4756 118.5218 121.0016 118.958 121.0467 119.9941 119.851 120.0811 120.0676 121.0998 119.6088 119.2914 119.6894 120.4036 119.907 120.6238 119.6035 119.7727 102.5089 108.8946 107.3603 112.928 113.4091 111.1485 111.672 111.573 111.5178 108.264 107.8652 105.6769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 10 10 10 7 7 7 22 22 22 5 5 22 22 9 9 9 23 23 23 5 5 23 23 3 3 4 4 21 21 5 5 11 11 5 5 10 10 3 3 12 12 3 3 8 8 7 7 13 13 7 7 9 9 1 1 6 6 6 6 24 24 7 7 25 25 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 1 1 1 32 32 32 33 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 10 10 19 19 19 5 5 5 5 5 5 7 7 7 7 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 17 17 17 17 20 20 20 20 20 20 20 20 20 6 14 20 32 33 4 6 21 4 6 21 8 12 8 12 3 6 21 3 6 21 2 8 2 8 10 11 10 11 10 11 1 14 1 14 15 24 15 24 9 13 9 13 16 25 16 25 2 4 2 4 17 26 17 26 18 27 18 27 18 28 18 28 17 29 17 29 16 30 16 30 15 31 15 31 14 31 14 31 13 30 13 30 34 35 36 34 35 36 34 35 36 169.2187 -11.9009 -167.5002 -47.6517 72.7817 12.4702 -113.6768 128.0968 158.7334 32.5863 -85.64 -9.7583 174.2216 -155.0005 28.9794 -15.7886 109.841 -130.7712 -171.0517 -45.4221 73.9657 -166.4918 15.2823 -11.6389 170.1351 73.1918 -107.2402 -53.9462 125.6219 -171.3258 8.2422 -1.8943 179.1902 178.5327 -0.3828 -179.4286 0.355 0.1606 179.9441 8.6036 -173.5642 -175.3971 2.4352 173.8952 -4.9465 -2.1822 178.976 170.9658 -10.9547 -6.8668 171.2128 -1.2266 179.1207 176.6275 -3.0252 -178.4959 1.1204 0.3097 179.926 0.1295 179.9256 -179.6544 0.1417 0.7216 -179.2982 179.5608 -0.459 -0.2421 179.7455 179.4019 -0.6105 -0.009 179.9236 -179.6295 0.3031 -0.2081 179.8593 179.9957 0.0632 0.4967 -179.491 -179.4836 0.5288 -178.5144 -57.1985 60.7205 64.485 -174.1991 -56.2802 -63.1042 58.2117 176.1306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10679 LenP2D= 35001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.00D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.00506 0.00627 0.00657 0.00900 0.00959 0.01247 0.01386 0.01556 0.01696 0.01796 0.01951 0.02003 0.02045 0.02054 0.02081 0.02099 0.02103 0.02114 0.02119 0.02127 0.02137 0.02140 0.02169 0.02180 0.02659 0.04212 0.05463 0.05727 0.05828 0.05836 0.06130 0.06278 0.06938 0.11064 0.13579 0.15317 0.15438 0.15831 0.15991 0.15998 0.16000 0.16000 0.16000 0.16004 0.16007 0.16038 0.16050 0.16310 0.16976 0.19816 0.21998 0.21999 0.22529 0.22834 0.23125 0.23359 0.24363 0.24600 0.24814 0.25231 0.25924 0.28028 0.29843 0.30167 0.31194 0.31666 0.33021 0.33220 0.33384 0.33402 0.33693 0.34283 0.34291 0.34551 0.34666 0.34689 0.34905 0.35153 0.35265 0.35378 0.35410 0.36572 0.38889 0.39376 0.40678 0.41385 0.41884 0.43471 0.43669 0.43888 0.44072 0.44259 0.44409 0.45485 0.45922 0.46240 0.46791 0.48316 0.50838 0.55825 0.86903 RFO step: Lambda=-1.23703450D-07. 1 2 3 0.00219925 0.00000279 0.00000000 0.00000103 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.63607 2.79980 2.40505 2.78106 2.62854 1.92640 2.78864 2.63677 1.93310 2.91040 2.10437 2.70056 2.66791 2.69636 2.69133 2.80289 2.66970 2.67809 2.67284 2.07594 2.66076 2.07340 2.66226 2.07025 2.67153 2.06677 2.66626 2.06831 2.68297 2.07184 2.06828 2.07073 2.88275 2.09580 2.09653 2.08924 2.08425 2.08415 2.06903 2.18345 2.01269 2.06487 2.23297 2.02548 2.00464 1.91062 1.97642 1.88106 1.97238 1.87774 1.83953 2.13799 2.07530 2.06986 2.09671 2.10870 2.07758 2.08906 2.09652 2.09760 2.10043 2.16440 2.01794 2.02281 2.16389 2.09649 2.12447 2.06882 2.08989 2.09476 2.09104 2.09739 2.10944 2.04822 2.12552 2.09406 2.10656 2.08256 2.07679 2.10217 2.10423 2.11164 2.07934 2.09220 2.07642 2.10573 2.10103 2.10470 2.08157 2.09692 1.86650 1.90252 1.90287 1.94346 1.94772 1.89980 1.91492 1.93614 1.93159 1.89690 1.89699 1.88640 3.06578 -0.07552 -3.06131 -0.95824 1.11350 0.25863 -1.95946 2.29607 -3.11256 0.95255 -1.07511 -0.14959 3.01361 -3.05534 0.10786 -0.29161 1.92875 -2.33115 3.07685 -0.98597 1.03731 -2.97424 0.19723 -0.05723 3.11423 1.12261 -2.02731 -1.06260 2.07067 -3.10851 0.02476 -0.01058 3.13074 3.13932 -0.00255 -3.13430 0.00268 -0.00071 3.13628 0.02221 -3.11583 -3.14061 0.00454 3.11880 -0.02267 -0.00142 3.14029 3.13194 -0.04076 -0.01321 3.09728 -0.00517 3.13664 3.14000 -0.00138 -3.13798 0.00127 0.00392 -3.14002 0.00258 3.14069 -3.13435 0.00375 -0.00115 -3.14106 3.14032 0.00042 0.00256 3.13990 -3.13925 -0.00191 -0.00202 3.14064 -3.14130 0.00136 -0.00120 3.13931 -3.13930 0.00122 0.00061 -3.13674 3.14050 0.00315 -3.13161 -1.03555 1.05829 1.07484 -3.11229 -1.01844 -1.05203 1.04403 3.13787 0.00002 -0.00002 0.00011 -0.00001 -0.00003 -0.00002 -0.00002 -0.00006 -0.00003 -0.00002 0.00006 0.00003 -0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 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-0.00011 -0.00017 -0.00039 -0.00003 0.00019 -0.00022 0.00000 0.00020 0.00022 0.00013 0.00014 -0.00088 -0.00088 -0.00073 -0.00085 -0.00085 -0.00070 -0.00084 -0.00084 -0.00069 2.63611 2.79977 2.40513 2.78104 2.62847 1.92635 2.78857 2.63665 1.93305 2.91036 2.10453 2.70061 2.66788 2.69636 2.69133 2.80277 2.66961 2.67802 2.67277 2.07591 2.66075 2.07337 2.66224 2.07025 2.67147 2.06673 2.66617 2.06828 2.68289 2.07182 2.06826 2.07071 2.88282 2.09582 2.09651 2.08925 2.08419 2.08408 2.06887 2.18336 2.01263 2.06475 2.23286 2.02563 2.00460 1.91049 1.97668 1.88091 1.97245 1.87772 1.83948 2.13803 2.07526 2.06987 2.09676 2.10872 2.07751 2.08890 2.09656 2.09772 2.10042 2.16426 2.01807 2.02282 2.16386 2.09651 2.12441 2.06880 2.08997 2.09479 2.09107 2.09733 2.10944 2.04814 2.12560 2.09400 2.10662 2.08257 2.07683 2.10218 2.10418 2.11164 2.07930 2.09224 2.07642 2.10573 2.10103 2.10476 2.08154 2.09689 1.86655 1.90248 1.90280 1.94343 1.94789 1.89972 1.91492 1.93618 1.93138 1.89688 1.89697 1.88662 3.06853 -0.07256 -3.06351 -0.96046 1.11112 0.25990 -1.95836 2.29717 -3.11264 0.95227 -1.07537 -0.15046 3.01277 -3.05482 0.10842 -0.29276 1.92789 -2.33204 3.07564 -0.98689 1.03636 -2.97414 0.19781 -0.05705 3.11489 1.12185 -2.02815 -1.06346 2.06973 -3.10934 0.02385 -0.01027 3.13084 3.13969 -0.00238 -3.13433 0.00276 -0.00081 3.13629 0.02233 -3.11548 -3.14052 0.00485 3.11857 -0.02273 -0.00161 3.14027 3.13246 -0.04074 -0.01292 3.09707 -0.00534 3.13650 3.14005 -0.00129 -3.13838 0.00116 0.00373 -3.13991 0.00261 3.14090 -3.13443 0.00386 -0.00122 -3.14105 3.14009 0.00026 0.00248 3.13980 -3.13938 -0.00205 -0.00191 3.14053 -3.14148 0.00096 -0.00123 3.13951 -3.13952 0.00122 0.00081 -3.13652 3.14063 0.00329 -3.13249 -1.03643 1.05757 1.07399 -3.11314 -1.01914 -1.05287 1.04319 3.13719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000017 0.009959 0.002200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.676063e-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 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 10 19 9 5 7 22 5 9 23 6 21 10 11 8 12 9 13 14 15 24 16 25 17 26 18 27 18 28 17 29 30 31 20 32 33 34 35 36 1.3949 1.4816 1.2727 1.4717 1.391 1.0194 1.4757 1.3953 1.023 1.5401 1.1136 1.4291 1.4118 1.4269 1.4242 1.4832 1.4127 1.4172 1.4144 1.0985 1.408 1.0972 1.4088 1.0955 1.4137 1.0937 1.4109 1.0945 1.4198 1.0964 1.0945 1.0958 1.5255 1.109 1.1094 1.1056 1.1029 1.1029 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 5 5 7 5 5 9 3 3 3 4 4 6 5 5 10 3 3 8 7 7 9 2 2 4 1 1 6 6 6 15 7 7 16 8 8 17 10 10 18 11 11 18 12 12 17 13 13 16 14 14 15 1 1 1 20 20 32 19 19 19 34 34 35 1 3 3 3 4 4 4 5 5 5 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 19 19 19 19 19 19 20 20 20 20 20 20 19 7 22 22 9 23 23 4 6 21 6 21 21 10 11 11 8 12 12 9 13 13 4 8 8 6 14 14 15 24 24 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 16 30 30 15 31 31 20 32 33 32 33 33 34 35 36 35 36 36 118.5468 125.1022 115.3186 118.3086 127.9396 116.0512 114.8574 109.4706 113.2406 107.7767 113.0092 107.5867 105.3973 122.498 118.9062 118.5941 120.1327 120.8196 119.0363 119.6944 120.1216 120.1837 120.3455 124.011 115.6195 115.8984 123.9818 120.1198 121.7231 118.5344 119.742 120.0211 119.8075 120.1714 120.8623 117.3546 121.7831 119.981 120.6972 119.3217 118.9913 120.4452 120.5632 120.9881 119.1377 119.8742 118.97 120.6495 120.38 120.5903 119.2652 120.1445 106.9428 109.0061 109.0264 111.3522 111.5963 108.8503 109.7166 110.9329 110.672 108.6844 108.6892 108.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 19 19 10 10 10 7 7 7 22 22 22 5 5 22 22 9 9 9 23 23 23 5 5 23 23 3 3 4 4 21 21 5 5 11 11 5 5 10 10 3 3 12 12 3 3 8 8 7 7 13 13 7 7 9 9 1 1 6 6 6 6 24 24 7 7 25 25 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 1 1 1 32 32 32 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 10 10 19 19 19 5 5 5 5 5 5 7 7 7 7 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 17 17 17 17 20 20 20 20 20 20 20 20 6 14 20 32 33 4 6 21 4 6 21 8 12 8 12 3 6 21 3 6 21 2 8 2 8 10 11 10 11 10 11 1 14 1 14 15 24 15 24 9 13 9 13 16 25 16 25 2 4 2 4 17 26 17 26 18 27 18 27 18 28 18 28 17 29 17 29 16 30 16 30 15 31 15 31 14 31 14 31 13 30 13 30 34 35 36 34 35 36 34 35 175.6565 -4.327 -175.4004 -54.903 63.799 14.8183 -112.2685 131.5553 -178.3363 54.5769 -61.5993 -8.5708 172.6669 -175.058 6.1797 -16.7079 110.5093 -133.5648 176.2906 -56.4921 59.4337 -170.4111 11.3005 -3.2792 178.4325 64.321 -116.156 -60.8824 118.6405 -178.1043 1.4187 -0.606 179.3781 179.8696 -0.1463 -179.5824 0.1537 -0.0405 179.6955 1.2723 -178.5239 -179.9434 0.2604 178.6943 -1.2989 -0.0814 179.9254 179.4468 -2.3352 -0.7572 177.4609 -0.2961 179.716 179.9087 -0.0792 -179.7929 0.073 0.2243 -179.9098 0.148 179.948 -179.5849 0.2151 -0.0661 -179.9693 179.927 0.0239 0.1467 179.903 -179.8659 -0.1096 -0.1156 179.9456 -179.9834 0.0778 -0.0688 179.8695 -179.8686 0.0697 0.0351 -179.7219 179.9376 0.1806 -179.4282 -59.3328 60.6357 61.5836 -178.3211 -58.3526 -60.2769 59.8185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,19,17,15,16,18,13,11,12,14,8,6,7,10,5,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:36OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s7;s2s4s8;s1s6;s6;s7;s8;s10;s11;s12;s13s16;s14s15;s1;s19;s5;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.565665 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13227 0.85936 0.94057 0.90699 1.14992 1.06284 1.24228 0.34128 0.21505 0.41365 1.13240 0.85927 0.96466 0.84795 1.22965 1.11388 1.07566 0.43098 0.39200 0.21679 1.15916 0.83108 0.81724 0.78422 0.99385 1.15029 0.95474 0.18240 0.36297 0.17698 1.15920 0.83107 0.82175 0.75759 1.01580 1.14988 0.93302 0.22044 0.37466 0.12331 1.17440 0.81401 0.73073 0.67236 0.84758 0.94068 0.76578 0.06399 0.19935 0.08655 1.17429 0.81390 0.74891 0.37478 0.90623 0.89291 0.82801 -0.09511 -0.19275 0.22020 1.17439 0.81386 0.76753 0.33379 0.82720 0.79165 0.95460 0.04100 0.09457 -0.12980 1.17421 0.81391 0.74924 0.41319 0.90559 0.86387 0.89240 -0.01153 0.19677 -0.17029 1.17448 0.81390 0.79368 0.20197 0.83845 0.77445 0.90269 0.13831 0.11858 0.09465 1.17439 0.81376 0.77598 0.29938 0.85309 0.89926 0.80809 0.01098 -0.05063 0.16601 1.17437 0.81401 0.75321 0.54633 0.91994 0.93170 0.77593 0.06020 0.21723 0.23602 1.17428 0.81409 0.74556 0.52838 0.88923 0.84223 0.92136 0.12507 0.22967 0.16306 1.17437 0.81399 0.75458 0.55069 0.88015 0.77840 0.96250 0.08854 0.19084 0.15754 1.17427 0.81407 0.74723 0.52012 0.90390 0.93701 0.82016 0.02921 0.16772 0.25786 1.17434 0.81416 0.75066 0.51706 0.92369 0.91339 0.79994 0.09209 0.03308 0.23562 1.17441 0.81411 0.75860 0.51316 0.88662 0.78859 0.93691 0.08296 0.19754 0.05107 1.17433 0.81417 0.74866 0.52072 0.90652 0.82429 0.91019 0.18218 0.23509 -0.03998 1.17439 0.81408 0.75518 0.53487 0.93102 0.91507 0.77041 0.12887 0.00181 0.20841 1.17442 0.81414 0.75177 0.60802 0.95202 0.71779 0.91635 0.11197 0.06045 0.14521 1.17417 0.81427 0.72279 0.71177 0.86825 0.93758 0.93206 0.12019 0.21260 0.21911 0.50831 0.25685 0.49677 0.20857 0.49119 0.19815 0.51797 0.23909 0.51954 0.24878 0.51170 0.21992 0.51916 0.22548 0.51920 0.24673 0.51874 0.25468 0.51977 0.24773 0.51796 0.25068 0.51665 0.27130 0.51761 0.27042 0.51234 0.28118 0.50838 0.24835 0.50392 0.22314 3.5887 1.3946 -3.3510 5.1042 -108.5923 -107.7093 -120.6213 -3.3982 5.0358 3.6499 3.7154 4.5984 -8.3137 -3.3982 5.0358 3.6499 6.8480 -33.2884 -18.9227 21.4062 14.0286 -8.8337 -1.2011 -11.1680 15.6332 8.3951 -4111.4689 -1249.4208 -1202.6415 105.9682 6.5358 192.9649 -107.6288 182.8027 -131.6411 -911.1122 -936.0508 -401.7142 -36.7131 11.9530 31.0440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,19,17,15,16,18,13,11,12,14,8,6,7,10,5,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:36OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s7;s2s4s8;s1s6;s6;s7;s8;s10;s11;s12;s13s16;s14s15;s1;s19;s5;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.926821 0.000000 3.061889 4.133073 0.000000 3.013250 2.315387 2.406499 0.000000 2.866184 3.709195 1.471674 1.475684 0.000000 2.393648 4.570949 2.515255 2.515218 1.540115 0.000000 3.192717 3.699411 1.390961 2.793903 2.540639 3.578858 0.000000 3.243728 2.435467 2.441993 2.436517 2.959279 4.032461 1.426851 0.000000 3.152562 1.272699 2.861281 1.395319 2.580017 3.595991 2.516470 1.483226 0.000000 1.394950 4.678395 3.195771 3.166395 2.603690 1.429073 3.861340 4.163226 3.843272 0.000000 3.686237 5.743326 3.561987 3.580231 2.543063 1.411797 4.805516 5.354836 4.832994 2.442671 0.000000 4.111997 4.889187 2.448053 4.217937 3.830030 4.714018 1.424191 2.456999 3.815505 4.854362 5.869850 0.000000 4.184510 2.910192 3.729815 3.737170 4.371213 5.377796 2.460676 1.412743 2.510547 5.316063 6.731662 2.827169 0.000000 2.482780 5.906628 4.512321 4.484184 3.896347 2.466426 5.216858 5.544500 5.191145 1.417185 2.815954 6.088727 6.628351 0.000000 4.232895 6.789418 4.783771 4.792619 3.862511 2.468533 5.955481 6.494131 5.968771 2.839939 1.414404 6.930486 7.816682 2.453447 0.000000 4.876855 5.125350 3.727986 5.067581 4.991846 5.896017 2.453036 2.821331 4.304557 5.862407 7.139040 1.408014 2.436811 7.079812 8.173799 0.000000 4.921337 4.318004 4.242329 4.890188 5.225367 6.188953 2.851589 2.454080 3.808985 6.073720 7.525055 2.461037 1.408805 7.331635 8.579022 1.419766 0.000000 3.754943 6.847958 5.158982 5.148182 4.380171 2.840784 6.115093 6.561656 6.105911 2.451394 2.434274 7.013773 7.760743 1.413711 1.410921 8.137160 8.483457 0.000000 1.481591 4.659460 4.428409 4.318165 4.343366 3.757717 4.291688 4.165460 4.170966 2.473115 4.914170 4.950167 4.730630 2.899334 5.155831 5.423028 5.335091 4.312236 0.000000 2.416508 4.291887 4.787325 4.628326 4.949291 4.793630 4.195488 3.754058 4.004663 3.730703 6.096682 4.671349 3.861598 4.393559 6.535739 4.746530 4.375989 5.799557 1.525486 0.000000 3.940149 4.366764 2.099190 2.100181 1.113586 2.126678 3.292485 3.776758 3.328217 3.459866 2.523600 4.485657 5.171207 4.591645 3.937771 5.700643 5.999577 4.773443 5.418124 6.060919 0.000000 3.555320 5.149394 1.019405 3.332488 2.118529 2.768945 2.078173 3.353614 3.877913 3.472295 3.548709 2.626753 4.534890 4.612723 4.674257 4.025640 4.815667 5.108496 4.861811 5.353547 2.468974 0.000000 3.512331 2.474844 3.339056 1.022951 2.133069 2.793052 3.816011 3.349086 2.047765 3.456810 3.599679 5.240132 4.546286 4.597653 4.713490 6.060518 5.787629 5.119153 4.717285 5.130199 2.468439 4.190698 0.000000 4.555480 6.037118 3.737127 3.770309 2.708250 2.163716 5.073547 5.665686 5.116777 3.434369 1.098542 6.139842 7.076004 3.914469 2.179216 7.452637 7.872162 3.431285 5.878454 6.955904 2.213382 3.673545 3.741891 0.000000 4.584522 5.850630 2.693283 4.860357 4.158858 4.897170 2.187618 3.453257 4.700687 5.108719 5.883381 1.097196 3.924354 6.227045 6.880677 2.176973 3.453783 7.020712 5.446838 5.369111 4.680524 2.435216 5.869596 6.105129 0.000000 4.669771 2.561269 4.588827 4.056922 4.978951 5.951676 3.435124 2.149036 2.679749 5.834176 7.302214 3.922062 1.095530 7.106002 8.361014 3.445445 2.193340 8.264342 5.066792 4.057055 5.762604 5.471594 4.683552 7.656569 5.019243 0.000000 2.763670 6.329966 5.265643 5.227246 4.787945 3.462325 5.765697 5.999319 5.724299 2.187941 3.909556 6.522071 6.920135 1.093690 3.437350 7.367937 7.559604 2.170043 2.579000 4.095383 5.580836 5.387056 5.355860 5.008082 6.695145 7.341754 0.000000 5.327111 7.726645 5.661402 5.677636 4.726395 3.456891 6.904603 7.485140 6.923972 3.934432 2.183420 7.857871 8.833793 3.447087 1.094500 9.143232 9.593149 2.181536 6.227883 7.624094 4.598306 5.468893 5.518222 2.514008 7.734262 9.381198 4.341637 0.000000 5.763157 6.203221 4.609528 6.134589 5.955133 6.797730 3.441686 3.917689 5.400915 6.726815 7.991871 2.165137 3.432127 7.868261 8.978758 1.096369 2.183673 8.913579 6.195101 5.487095 6.621194 4.731718 7.136171 8.299891 2.493302 4.360030 8.102731 9.926466 0.000000 5.827352 4.990765 5.336770 5.868674 6.296021 7.241004 3.946063 3.447456 4.689645 7.048476 8.593007 3.450834 2.180536 8.264537 9.622235 2.187550 1.094489 9.465851 6.056869 4.910102 7.069364 5.894362 6.717064 8.956052 4.354898 2.543803 8.408044 10.649124 2.519394 0.000000 4.647303 7.822430 6.224725 6.211851 5.475937 3.936537 7.152808 7.593496 7.138157 3.439514 3.431961 7.992087 8.749548 2.171151 2.178129 9.088460 9.444370 1.095782 4.956455 6.478442 5.845050 6.125427 6.132713 4.343103 7.958657 9.231442 2.484982 2.517750 9.824676 10.400215 0.000000 2.120224 4.865943 5.175930 4.632441 4.803429 4.045241 5.161525 4.887165 4.585615 2.724066 5.046020 5.958887 5.477657 2.806806 5.106328 6.439078 6.232145 4.144245 1.109048 2.188400 5.817318 5.655645 4.799524 6.048431 6.480219 5.650124 2.321531 6.130494 7.251053 6.921184 4.661616 0.000000 2.120773 5.684508 4.793442 5.126774 4.877185 4.128363 4.726640 4.874223 5.074789 2.786788 5.146645 5.154983 5.421278 2.873208 5.207722 5.666751 5.800137 4.230462 1.109435 2.191757 5.913665 5.011986 5.587186 6.154998 5.460602 5.884090 2.349118 6.237264 6.295641 6.507036 4.740266 1.804417 0.000000 3.387009 5.182197 5.866905 5.697594 6.034317 5.775458 5.241545 4.782687 5.037652 4.599503 7.021008 5.579944 4.700662 5.023778 7.318701 5.499163 5.077440 6.432635 2.165036 1.105578 7.145272 6.384897 6.138682 7.932354 6.242188 4.781465 4.506276 8.388897 6.116354 5.431872 6.977099 2.535239 2.530629 0.000000 2.666298 4.458509 4.382405 4.690827 4.868202 4.917572 3.590511 3.325613 3.980677 4.017433 6.265460 3.793189 3.291105 4.835920 6.830231 3.754023 3.517968 6.209781 2.178490 1.102939 5.966517 4.877648 5.375058 7.049567 4.481437 3.706963 4.652824 7.919637 4.423821 4.065722 6.952339 3.106968 2.544770 1.794449 0.000000 2.673135 3.391896 4.810573 4.170022 4.810244 4.856812 4.161973 3.371089 3.367416 3.977877 6.189453 4.838765 3.410677 4.793519 6.754621 4.852051 4.209784 6.148424 2.175158 1.102882 5.886968 5.544576 4.576784 6.965503 5.684358 3.356736 4.630939 7.836766 5.708101 4.716612 6.892911 2.527697 3.107221 1.794458 1.785484 0.000000 0.5982063 0.2515320 0.2346315 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10657 LenP2D= 34735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.30D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.762070916694 -877.723532449188 0.038538467506 -877.954674398754 -0.231141949566 -878.038246646533 -0.083572247779 -878.107756390512 -0.069509743979 -878.111563799316 -0.003807408804 -878.112046975023 -0.000483175708 -878.112171139727 -0.000124164703 -878.112178824993 -0.000007685267 -878.112125267824 0.000053557169 -878.112125540785 -0.000000272962 -878.112125928211 -0.000000387426 -878.112126121707 -0.000000193496 -878.112126150254 -0.000000028547 -878.112126152789 -0.000000002535 -878.112126153013 -0.000000000224 -878.112126153057 -0.000000000045 -878.112126153093 -0.000000000035 -878.112126153 18 8.745145914643e+02 -5.161395958742e+03 1.851321524726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41189709e+00 5.48678447e-01 -1.31836999e+00 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010604468 0.004298191 0.003197913 -0.017533153 0.019898859 0.065310148 -0.001631344 0.009544388 0.016779566 -0.010766838 0.007101623 -0.021037389 -0.001780578 -0.017373284 -0.004297261 0.003488511 -0.011192545 -0.002187870 0.006928673 -0.010027713 -0.011203762 0.001182749 -0.001634415 0.001004223 0.024884479 -0.028771133 -0.044496381 0.001165877 -0.003170374 -0.003234108 -0.002608639 -0.007999562 -0.001341361 0.006680282 -0.003729999 0.001728852 0.000756354 -0.000113022 0.010744263 -0.003834074 0.003794952 0.002855846 0.011319417 -0.003146763 -0.004157131 -0.008678288 0.007209263 -0.006601569 -0.010215846 0.004821319 0.000141367 0.012579777 0.000327782 -0.002916506 -0.007255876 -0.005463403 -0.003017896 -0.008159737 0.003883449 0.008472113 0.006146398 0.013966107 0.000822522 -0.000667920 -0.003130335 -0.000385486 -0.003523663 -0.000070449 0.001196821 -0.001750727 -0.003469698 0.000012248 0.002344261 -0.001904669 -0.006532639 0.001600467 -0.000160989 0.000955268 0.000345359 0.005656123 0.001289395 0.004025199 -0.002728129 -0.001765574 -0.001593754 0.001095264 -0.002952627 -0.005068056 0.002564749 0.001177568 0.002910514 0.001407337 -0.000378439 0.002391024 0.002896247 0.001997754 0.001991296 0.005977876 0.000763479 0.000563923 0.007005984 0.002124589 0.000921570 0.001447254 -0.003552376 0.003446831 0.001189716 -0.000515559 0.065310148 0.010553129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -878.127323755753 -878.127352292801 -0.000028537049 -878.127352079107 0.000000213695 -878.127352417925 -0.000000338819 -878.127352435286 -0.000000017360 -878.127352440566 -0.000000005280 -878.127352440968 -0.000000000402 -878.127352441046 -0.000000000078 -878.127352441070 -0.000000000024 -878.127352441 9 8.737708575869e+02 -5.120159633742e+03 1.831184181083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795833 -18.716468 -14.022965 -14.017747 -9.996877 -9.989680 -9.975578 -9.959239 -9.952999 -9.921591 -9.919565 -9.919504 -9.915604 -9.911599 -9.905540 -9.901765 -9.900663 -9.897101 -9.891610 -9.887090 -0.974064 -0.931965 -0.884686 -0.818400 -0.787021 -0.764676 -0.714060 -0.704866 -0.683031 -0.674214 -0.661845 -0.617604 -0.586580 -0.584418 -0.553806 -0.549117 -0.537768 -0.501063 -0.495808 -0.489236 -0.468001 -0.449464 -0.442600 -0.431456 -0.422371 -0.410469 -0.400589 -0.396260 -0.392828 -0.386056 -0.373835 -0.358279 -0.355387 -0.352170 -0.345048 -0.338734 -0.331883 -0.325250 -0.321248 -0.318210 -0.312587 -0.297477 -0.285919 -0.281261 -0.263518 -0.241757 -0.219175 -0.208780 -0.200700 -0.190734 -0.169686 -0.061662 -0.048966 -0.039362 -0.016814 0.028009 0.043143 0.059267 0.072842 0.082465 0.089059 0.091199 0.105102 0.108443 0.113783 0.121983 0.127596 0.130286 0.138674 0.140665 0.142145 0.151189 0.155092 0.161188 0.169972 0.172080 0.176781 0.180207 0.190713 0.192099 0.201140 0.211565 0.220834 0.231141 0.243109 0.244576 0.247793 0.254458 0.262461 0.268738 0.270502 0.274974 0.284608 0.291390 0.294089 0.309730 0.311913 0.313887 0.321717 0.323259 0.339081 0.344042 0.351165 0.355144 0.356580 0.363642 0.369142 0.373658 0.375496 0.380740 0.385867 0.392613 0.398023 0.401106 0.411114 0.415477 0.424895 0.432849 0.436564 0.449190 0.452631 0.458480 0.460639 0.471908 0.473923 0.486940 0.493827 0.509007 0.522895 0.529376 0.537655 0.549517 0.581851 0.597572 0.608494 0.612542 0.614516 0.629447 0.641203 0.652420 0.664839 0.669516 0.687583 0.702358 0.708758 0.720166 0.728759 0.774980 0.800827 0.820105 0.839450 0.859358 0.870331 0.874937 0.888997 0.906085 0.916903 0.926709 0.935257 0.941580 0.963062 0.970428 0.976494 0.991176 1.008851 1.015951 1.027784 1.059630 1.072668 1.090382 1.102205 1.106292 1.111787 1.136344 1.141064 1.153446 1.175757 1.194854 1.213796 1.220395 1.234382 1.238556 1.300096 1.305888 1.323625 1.345798 1.446629 1.463797 1.495526 1.661785 1.744629 1.829460 22.276096 22.323623 22.502264 22.518787 22.526676 22.573860 22.589832 22.595480 22.626909 22.641745 22.668172 22.685423 22.688382 22.703167 22.774868 22.788737 31.511750 31.549597 41.567822 41.595598 29.115629 29.117787 22.045287 22.044844 15.960185 15.956818 15.955260 15.959521 15.955282 15.953429 15.955865 15.954783 15.954217 15.955749 15.956296 15.952392 15.954790 15.954551 15.955947 15.956001 2.515881 2.346642 1.967113 2.043338 1.575361 1.597888 1.595395 1.587849 1.646125 1.654197 1.700178 1.708437 1.499861 1.557061 1.551180 1.584186 1.489124 1.525424 1.343712 1.327518 1.456496 1.336410 1.451185 1.068306 1.398240 1.343359 1.484474 1.254067 1.566971 1.443204 1.266903 1.232021 1.421896 1.299569 1.237250 1.734170 1.652953 1.292857 1.471386 1.136447 1.479326 1.555839 1.794013 1.583959 1.386503 1.199500 1.241105 1.910744 1.823835 2.357657 1.573681 1.611204 1.541314 1.568301 1.573615 1.882217 1.771581 1.554695 1.767876 1.257720 1.199185 1.424264 1.507423 1.330238 1.506899 1.297476 1.306111 1.717618 1.197205 1.444320 1.501341 1.229491 1.180488 1.571483 1.175698 1.428211 1.701807 1.205379 1.579077 1.616252 1.054624 1.709386 1.369317 1.408487 1.546533 1.422130 1.240057 1.251234 1.397912 1.561091 1.541355 1.570922 1.441277 1.518350 1.507118 1.652103 1.922481 1.750012 1.950247 1.842015 1.695286 1.552976 1.872717 1.731562 1.893522 1.636511 1.841787 1.516161 1.791188 1.895917 2.008176 2.120847 1.677265 1.931173 1.797060 1.778364 1.905859 2.313208 1.677602 1.825456 2.054834 2.239597 2.372334 2.120955 2.087997 2.238371 2.112007 2.363193 1.781325 1.795719 1.773980 2.377801 2.443849 2.333806 3.074853 2.117705 2.164906 2.953349 2.444390 1.978113 2.127665 2.169785 2.488123 2.605224 2.886178 2.267566 2.418274 2.495067 2.523090 2.676910 2.957080 2.749619 2.778655 2.814870 2.789764 2.872040 2.921947 2.828690 2.749329 2.910005 2.870143 2.825419 2.922157 2.933910 2.954093 2.943949 2.948516 2.848098 2.659349 2.836054 2.649623 2.777451 2.710883 2.737431 2.648644 2.779346 2.725372 2.748201 2.877875 2.695296 2.954706 2.873771 2.800894 2.755196 2.845410 2.990927 3.746450 2.919503 3.107843 3.949096 5.181288 5.467951 57.410605 57.409124 57.403724 57.407807 57.406359 57.405760 57.401485 57.405211 57.395694 57.384804 57.396759 57.399131 57.397640 57.397173 57.384302 57.383073 80.074055 80.071981 105.842534 105.841263 8.737708575869D+02 PT3640.400S Mon Apr 9 23:21:22 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.264235 -0.263250 -0.412924 -0.386722 -0.295433 0.328625 0.331228 0.172618 0.148843 0.249672 -0.428936 -0.432923 -0.351604 -0.371540 -0.254013 -0.203970 -0.276148 -0.234114 -0.252125 -0.712792 0.234840 0.294660 0.310656 0.242935 0.231682 0.268382 0.255357 0.234067 0.226584 0.232501 0.231362 0.212051 0.211977 0.206478 0.243267 0.272943 0.00000 -9.98968 -9.97558 -9.95924 -9.95300 -9.92159 -9.91957 -9.91950 -9.91560 -9.91160 -9.90554 -9.90176 -9.90066 -9.89710 -9.89161 -9.88709 -0.97406 -0.93196 -0.88469 -0.81840 -0.78702 -0.76468 -0.71406 -0.70487 -0.68303 -0.67421 -0.66185 -0.61760 -0.58658 -0.58442 -0.55381 -0.54912 -0.53777 -0.50106 -0.49581 -0.48924 -0.46800 -0.44946 -0.44260 -0.43146 -0.42237 -0.41047 -0.40059 -0.39626 -0.39283 -0.38606 -0.37383 -0.35828 -0.35539 -0.35217 -0.34505 -0.33873 -0.33188 -0.32525 -0.32125 -0.31821 -0.31259 -0.29748 -0.28592 -0.28126 -0.26352 -0.24176 -0.21918 -0.20878 -0.20070 -0.19073 -0.16969 -0.06166 -0.04897 -0.03936 -0.01681 0.02801 0.04314 0.05927 0.07284 0.08246 0.08906 0.09120 0.10510 0.10844 0.11378 0.12198 0.12760 0.13029 0.13867 0.14067 0.14214 0.15119 0.15509 0.16119 0.16997 0.17208 0.17678 0.18021 0.19071 0.19210 0.20114 0.21157 0.22083 0.23114 0.24311 0.24458 0.24779 0.25446 0.26246 0.26874 0.27050 0.27497 0.28461 0.29139 0.29409 0.30973 0.31191 0.31389 0.32172 0.32326 0.33908 0.34404 0.35117 0.35514 0.35658 0.36364 0.36914 0.37366 0.37550 0.38074 0.38587 0.39261 0.39802 0.40111 0.41111 0.41548 0.42489 0.43285 0.43656 0.44919 0.45263 0.45848 0.46064 0.47191 0.47392 0.48694 0.49383 0.50901 0.52289 0.52938 0.53765 0.54952 0.58185 0.59757 0.60849 0.61254 0.61452 0.62945 0.64120 0.65242 0.66484 0.66952 0.68758 0.70236 0.70876 0.72017 0.72876 0.77498 0.80083 0.82010 0.83945 0.85936 0.87033 0.87494 0.88900 0.90609 0.91690 0.92671 0.93526 0.94158 0.96306 0.97043 0.97649 0.99118 1.00885 1.01595 1.02778 1.05963 1.07267 1.09038 1.10221 1.10629 1.11179 1.13634 1.14106 1.15345 1.17576 1.19485 1.21380 1.22040 1.23438 1.23856 1.30010 1.30589 1.32363 1.34580 1.44663 1.46380 1.49553 1.66179 1.74463 1.82946 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2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13233 0.85933 0.94311 0.91804 1.13468 1.03725 1.25857 0.34554 0.21044 0.43042 1.13251 0.85920 0.97020 0.86161 1.22177 1.12124 1.03479 0.44060 0.41713 0.23147 1.15903 0.83123 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-0.345268 -0.360595 -0.250584 -0.199532 -0.281380 -0.235168 -0.245447 -0.682027 0.231488 0.292879 0.316399 0.230514 0.218145 0.268720 0.248555 0.231406 0.222199 0.228032 0.228714 0.211619 0.207347 0.202947 0.241774 0.248964 0.00000 1.51881548e+00 5.81871747e-01 -1.57455821e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8604 1.4790 -4.0021 5.7539 -110.3385 -104.4959 -122.2128 -5.1852 5.8185 6.6699 2.0106 7.8532 -9.8638 -5.1852 5.8185 6.6699 20.3897 -22.7335 -31.7451 23.0928 19.8032 -9.1195 -1.6339 -1.5051 10.5158 4.2514 -4197.6628 -1388.4478 -1126.8558 97.5862 38.5838 191.1964 -55.2556 216.5649 -49.5249 -947.5591 -960.5827 -414.5392 -10.4961 34.7341 20.3082 0 -878.1273524 6.597E-9 3.532E-5 1.4948104,5.8386643,-7.3334747,-3.8550832,4.3259341,4.9589251 C01 [X(C16H16N2O2)] 1.5188155 0.5818717 -1.5745582 @ -0.000017506 0.000005213 0.000077241 -0.000041565 0.000001815 0.000099188 -0.000042526 -0.000041005 -0.000003569 0.000006654 0.000018889 0.000034113 -0.000007605 0.000095540 0.000014323 0.000004054 -0.000044330 -0.000027011 0.000053453 -0.000035521 0.000001471 -0.000046179 0.000036702 0.000090867 0.000111237 -0.000012797 -0.000201241 0.000055759 0.000030287 -0.000042287 0.000014698 -0.000015714 0.000002977 0.000002122 0.000001187 -0.000006289 -0.000000592 -0.000004022 -0.000023846 -0.000023267 0.000028048 0.000008395 -0.000018328 0.000035799 0.000016303 -0.000014825 0.000003957 0.000029807 0.000009063 -0.000008893 -0.000022516 -0.000019443 -0.000041722 0.000005990 -0.000002246 -0.000015797 -0.000051971 -0.000064167 -0.000005756 0.000003137 0.000013607 -0.000052275 -0.000020739 0.000003876 0.000019381 0.000022876 -0.000035431 -0.000007587 -0.000016021 -0.000002028 0.000016005 -0.000000357 -0.000015866 -0.000003026 0.000009681 0.000012395 -0.000008537 0.000005450 -0.000001518 -0.000013176 0.000001598 -0.000001169 0.000013147 -0.000005119 0.000006583 -0.000004991 0.000004031 0.000005691 -0.000010452 0.000001975 -0.000004808 0.000001427 -0.000011202 0.000007542 0.000004870 0.000001212 0.000010743 -0.000009725 -0.000001052 -0.000007234 0.000000313 0.000006147 0.000019928 0.000018000 0.000006387 0.000028899 0.000004748 -0.000009948 252.18339999999984 AuxInfo=1/0/N:20,19,17,15,16,18,13,11,12,14,8,6,7,10,5,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:36OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s7;s2s4s8;s1s6;s6;s7;s8;s10;s11;s12;s13s16;s14s15;s1;s19;s5;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000292560 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:20,19,17,15,16,18,13,11,12,14,8,6,7,10,5,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:36OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s7;s2s4s8;s1s6;s6;s7;s8;s10;s11;s12;s13s16;s14s15;s1;s19;s5;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19219.inp" -scrdir="/scratch/" chk=000292560-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 000292560 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000052 0.114287 0.028695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.321510e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.0772074470 232 544 232 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,19,17,15,16,18,13,11,12,14,8,6,7,10,5,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:36OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s7;s2s4s8;s1s6;s6;s7;s8;s10;s11;s12;s13s16;s14s15;s1;s19;s5;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.926822 0.000000 3.061890 4.133074 0.000000 3.013251 2.315387 2.406499 0.000000 2.866184 3.709196 1.471674 1.475684 0.000000 2.393648 4.570950 2.515255 2.515218 1.540115 0.000000 3.192718 3.699412 1.390962 2.793903 2.540639 3.578858 0.000000 3.243728 2.435468 2.441993 2.436517 2.959279 4.032461 1.426851 0.000000 3.152563 1.272699 2.861282 1.395319 2.580017 3.595991 2.516471 1.483227 0.000000 1.394950 4.678396 3.195772 3.166395 2.603689 1.429073 3.861340 4.163226 3.843272 0.000000 3.686237 5.743326 3.561987 3.580231 2.543062 1.411797 4.805516 5.354836 4.832994 2.442670 0.000000 4.111997 4.889188 2.448053 4.217937 3.830030 4.714017 1.424191 2.456999 3.815506 4.854362 5.869849 0.000000 4.184510 2.910192 3.729815 3.737169 4.371213 5.377796 2.460676 1.412743 2.510547 5.316063 6.731662 2.827169 0.000000 2.482780 5.906628 4.512321 4.484184 3.896346 2.466425 5.216858 5.544500 5.191144 1.417185 2.815954 6.088726 6.628352 0.000000 4.232895 6.789419 4.783771 4.792619 3.862511 2.468534 5.955481 6.494131 5.968771 2.839939 1.414405 6.930486 7.816683 2.453447 0.000000 4.876855 5.125349 3.727986 5.067581 4.991846 5.896017 2.453035 2.821331 4.304557 5.862407 7.139040 1.408015 2.436811 7.079812 8.173800 0.000000 4.921338 4.318004 4.242329 4.890188 5.225367 6.188953 2.851589 2.454080 3.808985 6.073720 7.525055 2.461037 1.408805 7.331635 8.579023 1.419766 0.000000 3.754943 6.847959 5.158982 5.148182 4.380171 2.840785 6.115093 6.561657 6.105911 2.451394 2.434275 7.013773 7.760743 1.413711 1.410921 8.137161 8.483457 0.000000 1.481591 4.659459 4.428410 4.318164 4.343365 3.757717 4.291689 4.165460 4.170965 2.473116 4.914170 4.950167 4.730630 2.899334 5.155831 5.423028 5.335091 4.312237 0.000000 2.416508 4.291887 4.787326 4.628325 4.949290 4.793629 4.195488 3.754058 4.004662 3.730704 6.096681 4.671349 3.861598 4.393559 6.535739 4.746530 4.375989 5.799557 1.525486 0.000000 3.940149 4.366765 2.099190 2.100181 1.113587 2.126678 3.292485 3.776758 3.328217 3.459865 2.523600 4.485657 5.171207 4.591644 3.937771 5.700643 5.999577 4.773443 5.418123 6.060919 0.000000 3.555321 5.149395 1.019405 3.332488 2.118529 2.768945 2.078174 3.353615 3.877914 3.472295 3.548709 2.626753 4.534890 4.612723 4.674258 4.025641 4.815667 5.108496 4.861811 5.353547 2.468974 0.000000 3.512332 2.474845 3.339057 1.022951 2.133069 2.793053 3.816012 3.349087 2.047765 3.456810 3.599679 5.240132 4.546287 4.597653 4.713490 6.060519 5.787629 5.119154 4.717285 5.130199 2.468439 4.190699 0.000000 4.555480 6.037119 3.737127 3.770309 2.708251 2.163716 5.073547 5.665686 5.116777 3.434369 1.098541 6.139842 7.076004 3.914468 2.179215 7.452638 7.872162 3.431285 5.878454 6.955904 2.213382 3.673545 3.741891 0.000000 4.584522 5.850630 2.693283 4.860357 4.158859 4.897170 2.187618 3.453257 4.700687 5.108719 5.883381 1.097196 3.924354 6.227045 6.880678 2.176973 3.453783 7.020712 5.446838 5.369111 4.680524 2.435217 5.869596 6.105129 0.000000 4.669772 2.561268 4.588828 4.056922 4.978951 5.951676 3.435124 2.149036 2.679749 5.834177 7.302214 3.922063 1.095530 7.106001 8.361014 3.445445 2.193340 8.264343 5.066792 4.057055 5.762604 5.471595 4.683553 7.656569 5.019242 0.000000 2.763669 6.329966 5.265643 5.227246 4.787944 3.462325 5.765697 5.999319 5.724299 2.187941 3.909556 6.522070 6.920136 1.093690 3.437350 7.367937 7.559604 2.170043 2.579001 4.095383 5.580835 5.387056 5.355860 5.008082 6.695146 7.341755 0.000000 5.327110 7.726645 5.661402 5.677636 4.726394 3.456891 6.904603 7.485139 6.923971 3.934431 2.183420 7.857870 8.833793 3.447087 1.094500 9.143232 9.593148 2.181536 6.227883 7.624094 4.598305 5.468892 5.518221 2.514007 7.734262 9.381197 4.341637 0.000000 5.763157 6.203221 4.609528 6.134589 5.955132 6.797730 3.441686 3.917689 5.400916 6.726815 7.991871 2.165137 3.432127 7.868260 8.978758 1.096369 2.183674 8.913579 6.195101 5.487095 6.621193 4.731718 7.136171 8.299891 2.493301 4.360030 8.102731 9.926466 0.000000 5.827353 4.990765 5.336770 5.868674 6.296021 7.241004 3.946062 3.447456 4.689645 7.048476 8.593007 3.450834 2.180536 8.264536 9.622236 2.187550 1.094489 9.465851 6.056869 4.910102 7.069364 5.894362 6.717065 8.956052 4.354898 2.543803 8.408044 10.649123 2.519394 0.000000 4.647303 7.822430 6.224725 6.211851 5.475937 3.936537 7.152808 7.593496 7.138156 3.439514 3.431961 7.992087 8.749549 2.171151 2.178128 9.088460 9.444371 1.095781 4.956455 6.478442 5.845049 6.125427 6.132713 4.343102 7.958657 9.231442 2.484982 2.517749 9.824675 10.400215 0.000000 2.120223 4.865943 5.175930 4.632441 4.803428 4.045240 5.161525 4.887165 4.585614 2.724066 5.046020 5.958887 5.477657 2.806806 5.106328 6.439078 6.232146 4.144245 1.109048 2.188400 5.817317 5.655645 4.799524 6.048431 6.480219 5.650124 2.321530 6.130493 7.251053 6.921184 4.661616 0.000000 2.120773 5.684509 4.793442 5.126774 4.877185 4.128363 4.726641 4.874223 5.074788 2.786789 5.146645 5.154983 5.421279 2.873208 5.207723 5.666751 5.800137 4.230462 1.109436 2.191757 5.913665 5.011987 5.587186 6.154998 5.460602 5.884090 2.349118 6.237264 6.295640 6.507036 4.740266 1.804417 0.000000 3.387009 5.182198 5.866906 5.697595 6.034317 5.775458 5.241545 4.782687 5.037651 4.599504 7.021008 5.579944 4.700663 5.023778 7.318701 5.499163 5.077441 6.432636 2.165036 1.105579 7.145272 6.384898 6.138683 7.932355 6.242188 4.781466 4.506276 8.388897 6.116354 5.431872 6.977099 2.535240 2.530629 0.000000 2.666298 4.458510 4.382406 4.690827 4.868202 4.917572 3.590511 3.325614 3.980677 4.017434 6.265461 3.793189 3.291105 4.835920 6.830232 3.754023 3.517969 6.209782 2.178491 1.102939 5.966517 4.877649 5.375059 7.049567 4.481437 3.706963 4.652824 7.919637 4.423821 4.065722 6.952339 3.106969 2.544770 1.794449 0.000000 2.673136 3.391896 4.810574 4.170022 4.810244 4.856812 4.161973 3.371089 3.367416 3.977878 6.189453 4.838765 3.410678 4.793520 6.754622 4.852051 4.209784 6.148425 2.175158 1.102882 5.886968 5.544577 4.576785 6.965504 5.684358 3.356736 4.630939 7.836766 5.708101 4.716612 6.892911 2.527698 3.107222 1.794458 1.785484 0.000000 C16H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,19,17,15,16,18,13,11,12,14,8,6,7,10,5,9,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:36OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s3;s7;s2s4s8;s1s6;s6;s7;s8;s10;s11;s12;s13s16;s14s15;s1;s19;s5;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5982063 0.2515320 0.2346315 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= 11628 NPrTT= 59808 LenC2= 10657 LenP2D= 34735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.30D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.781698450177 -877.630474238333 0.151224211845 -877.943822523189 -0.313348284856 -878.033549691980 -0.089727168791 -878.114519914713 -0.080970222733 -878.126214205967 -0.011694291254 -878.127096719763 -0.000882513797 -878.127256501510 -0.000159781747 -878.127270274059 -0.000013772548 -878.127389719038 -0.000119444979 -878.127389996189 -0.000000277151 -878.127390599053 -0.000000602864 -878.127390840357 -0.000000241304 -878.127390914836 -0.000000074479 -878.127390920598 -0.000000005763 -878.127390920905 -0.000000000306 -878.127390920989 -0.000000000085 -878.127390921004 -0.000000000015 -878.127390921 18 8.737704124524e+02 -5.120158622227e+03 1.831183611407e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605141. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 5.35D+02 9.67D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.15D+02 1.52D+00. 108 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 5.60D-01 6.64D-02. 108 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.84D-04 1.69D-03. 80 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 4.03D-08 1.57D-05. 8 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 4.05D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.72D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 523 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.014 -32.589 159.679 0.518 4.441 154.929 471.632 -90.628 307.373 -17.490 22.217 324.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3336.300S Mon Apr 9 23:35:24 2018 -18.79585 -18.71646 -14.02297 -14.01777 -9.99689 -9.98968 -9.97559 -9.95924 -9.95301 -9.92160 -9.91957 -9.91951 -9.91561 -9.91160 -9.90556 -9.90178 -9.90068 -9.89711 -9.89162 -9.88708 -0.97407 -0.93197 -0.88469 -0.81841 -0.78702 -0.76468 -0.71406 -0.70486 -0.68303 -0.67422 -0.66185 -0.61761 -0.58658 -0.58442 -0.55381 -0.54912 -0.53777 -0.50107 -0.49581 -0.48924 -0.46801 -0.44947 -0.44261 -0.43145 -0.42238 -0.41047 -0.40059 -0.39627 -0.39283 -0.38606 -0.37384 -0.35828 -0.35539 -0.35217 -0.34504 -0.33874 -0.33188 -0.32526 -0.32125 -0.31821 -0.31259 -0.29748 -0.28592 -0.28126 -0.26352 -0.24176 -0.21918 -0.20878 -0.20070 -0.19073 -0.16969 -0.06166 -0.04897 -0.03937 -0.01682 0.02801 0.04313 0.05926 0.07284 0.08247 0.08905 0.09120 0.10509 0.10843 0.11377 0.12197 0.12758 0.13029 0.13866 0.14066 0.14215 0.15118 0.15510 0.16119 0.16995 0.17207 0.17677 0.18020 0.19071 0.19210 0.20113 0.21155 0.22082 0.23112 0.24307 0.24457 0.24778 0.25441 0.26245 0.26873 0.27048 0.27495 0.28459 0.29137 0.29407 0.30967 0.31189 0.31387 0.32170 0.32326 0.33904 0.34403 0.35116 0.35513 0.35656 0.36363 0.36913 0.37368 0.37548 0.38075 0.38587 0.39261 0.39803 0.40110 0.41108 0.41549 0.42481 0.43286 0.43654 0.44913 0.45261 0.45846 0.46061 0.47185 0.47391 0.48689 0.49381 0.50900 0.52288 0.52937 0.53761 0.54951 0.58186 0.59756 0.60850 0.61258 0.61448 0.62946 0.64119 0.65240 0.66485 0.66953 0.68760 0.70236 0.70875 0.72016 0.72877 0.77496 0.80083 0.82005 0.83945 0.85933 0.87032 0.87494 0.88899 0.90608 0.91690 0.92671 0.93525 0.94157 0.96305 0.97043 0.97648 0.99118 1.00884 1.01597 1.02776 1.05962 1.07266 1.09036 1.10222 1.10628 1.11181 1.13633 1.14104 1.15344 1.17577 1.19486 1.21381 1.22040 1.23437 1.23855 1.30009 1.30590 1.32363 1.34579 1.44661 1.46381 1.49555 1.66171 1.74463 1.82943 22.27609 22.32361 22.50226 22.51878 22.52667 22.57386 22.58982 22.59547 22.62690 22.64175 22.66816 22.68541 22.68837 22.70315 22.77486 22.78872 31.51173 31.54960 41.56781 41.59560 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.269621 -0.290569 -0.437110 -0.383477 -0.271983 0.377284 0.380144 0.151306 0.130037 0.242283 -0.428371 -0.429945 -0.345228 -0.360319 -0.250603 -0.199481 -0.281420 -0.235205 -0.245427 -0.682050 0.231538 0.292883 0.316428 0.230499 0.218159 0.268714 0.248511 0.231413 0.222189 0.228030 0.228735 0.211607 0.207348 0.202931 0.241804 0.248965 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.269621 -0.290569 -0.144227 -0.067050 -0.040445 0.377284 0.380144 0.151306 0.130037 0.242283 -0.197872 -0.211786 -0.076513 -0.111807 -0.019190 0.022708 -0.053390 -0.006470 0.173529 0.011650 0.00000 1.54265205e+00 2.79667408e-01 -1.63284347e+00 2.63013583e+02 -3.25887842e+01 1.59679438e+02 5.17691668e-01 4.44146669e+00 1.54929152e+02 -4.1968 -0.0008 0.0003 0.0005 3.7936 8.2709 18.7840 42.7963 57.3838 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6819 42.7915 57.3715 71.9706 97.8310 119.5334 139.6434 151.7079 205.5692 218.6530 238.5399 256.1193 259.3552 277.8355 326.4343 348.3624 413.3994 427.5067 441.2254 455.7570 481.7310 498.2486 516.4881 527.1526 563.6131 580.5464 589.6773 605.8709 634.0629 688.6476 715.4705 744.5325 751.0332 756.3474 758.7928 774.6688 797.9087 820.9582 823.7707 855.7524 856.7363 868.2305 907.9860 937.6092 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