Gaussian 09 GINC-KIMIK2030 CBGUSER 000181241 EM64L-G09RevD.01 19-Sep-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 240.17269999999985 0 1 AuxInfo=1/0/N:8,19,18,16,17,9,10,11,12,14,15,6,5,13,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35OO1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s3;s5;s5;s6;s6;s1;s11s13;s12s13;s9;s10;s16s17;s1;s4;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9689.inp" -scrdir="/scratch/" chk=000181241.chk nprocshared=4 mem=7GB #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 000181241 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 19 13 19 7 5 7 8 6 7 20 9 10 11 12 21 22 23 16 24 17 25 14 26 15 27 14 15 28 29 18 30 18 31 32 33 34 35 1.381 1.4471 1.2209 1.4441 1.4232 1.4824 1.4358 1.4142 1.0183 1.4072 1.4079 1.4153 1.4033 1.1062 1.104 1.1029 1.3949 1.0935 1.3968 1.0864 1.3878 1.0883 1.3969 1.0977 1.4106 1.3986 1.0883 1.0862 1.3993 1.09 1.3976 1.0894 1.0873 1.0937 1.0938 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 7 6 6 7 3 3 9 4 4 11 2 2 3 3 3 3 21 21 22 5 5 16 5 5 17 6 6 14 6 6 15 1 1 14 11 11 13 12 12 13 9 9 18 10 10 18 16 16 17 1 1 1 33 33 34 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 8 8 7 20 20 9 10 10 11 12 12 3 4 4 21 22 23 22 23 23 16 24 24 17 25 25 14 26 26 15 27 27 14 15 15 13 28 28 13 29 29 18 30 30 18 31 31 17 32 32 33 34 35 34 35 35 117.5801 120.4494 117.3313 122.0757 124.4368 115.3536 120.2095 120.231 119.4569 120.3058 116.6265 123.1298 120.2432 121.1467 122.8269 116.0261 110.3159 110.7173 111.8642 106.1047 107.9245 109.7146 119.39 120.2487 120.3466 119.3508 120.9994 119.641 120.0087 120.6496 119.3417 120.0508 120.4826 119.4666 112.5857 125.8906 121.5237 119.043 121.5293 119.4277 119.1303 119.2894 121.5802 120.6278 119.4486 119.9235 120.6061 119.4812 119.9114 119.7119 120.1068 120.1803 110.3847 110.3851 101.7597 111.9381 110.9689 110.9665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 7 7 8 8 5 5 8 8 5 5 5 7 7 7 7 7 20 20 6 6 20 20 3 3 10 10 3 3 9 9 4 4 12 12 4 4 11 11 5 5 24 24 5 5 25 25 6 6 26 26 6 6 27 27 1 1 15 15 1 1 14 14 9 9 30 30 10 10 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 13 13 19 19 19 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 14 15 33 34 35 9 10 9 10 2 4 2 4 21 22 23 21 22 23 11 12 11 12 2 3 2 3 16 24 16 24 17 25 17 25 14 26 14 26 15 27 15 27 18 30 18 30 18 31 18 31 13 28 13 28 13 29 13 29 11 28 11 28 12 29 12 29 17 32 17 32 16 32 16 32 179.8411 -0.1508 62.1885 -62.0942 -179.9515 -41.8593 139.0586 142.4062 -36.6758 13.9636 -166.2492 -170.5088 9.2784 -22.8425 -139.9891 97.3016 161.4973 44.3507 -78.3586 175.4287 -4.8128 -4.7108 175.0476 5.1528 -174.6305 -174.7012 5.5155 -178.5487 2.8421 0.5255 -178.0837 178.1424 -2.9429 -0.9389 177.9757 179.8088 -0.1847 0.043 -179.9506 -179.9115 0.041 -0.1615 179.791 0.2877 -179.7562 178.8955 -1.1484 0.5462 -179.8799 -178.3834 1.1906 0.0829 -179.9482 -179.9234 0.0454 0.15 -179.9354 -179.803 0.1116 179.9135 -0.056 -0.0942 179.9363 179.9685 0.0559 -0.0228 -179.9354 -0.6796 179.6938 179.3645 -0.262 0.2566 179.8828 -179.3156 0.3107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 8972 LenP2D= 28821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.15D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00550 0.00965 0.01064 0.01079 0.01315 0.01366 0.01466 0.01741 0.01916 0.01944 0.01957 0.02014 0.02043 0.02053 0.02070 0.02081 0.02087 0.02098 0.02110 0.02113 0.02119 0.02125 0.02128 0.02135 0.02152 0.02210 0.05386 0.06993 0.07416 0.10019 0.10592 0.15320 0.15714 0.15904 0.15998 0.15999 0.15999 0.16000 0.16000 0.16002 0.16008 0.16019 0.16037 0.16064 0.16137 0.16431 0.16851 0.21793 0.21934 0.22137 0.22568 0.23089 0.23489 0.24152 0.24784 0.24933 0.25172 0.25869 0.30581 0.32405 0.33048 0.33208 0.33282 0.33904 0.33948 0.34310 0.34384 0.34502 0.34813 0.34871 0.34979 0.35012 0.35060 0.35143 0.35308 0.35707 0.36947 0.39261 0.39675 0.39751 0.41007 0.41205 0.41535 0.42428 0.43048 0.44172 0.44450 0.44846 0.45406 0.45905 0.46009 0.46542 0.47080 0.51279 0.52242 0.55537 0.59767 0.78988 RFO step: Lambda=-1.77013611D-08. 1 2 3 0.00121032 0.00000185 0.00000000 0.00000071 0.00000002 0.00000002 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 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 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 2.65827 2.76586 2.39562 2.72689 2.68631 2.79344 2.69785 2.64938 1.92759 2.68589 2.68719 2.69087 2.67736 2.07945 2.08881 2.09876 2.66652 2.06017 2.66725 2.07008 2.65231 2.07551 2.67066 2.06154 2.67773 2.67399 2.06735 2.06778 2.67197 2.07096 2.66947 2.07095 2.06982 2.09344 2.09338 2.07875 2.04527 2.11715 2.05631 2.10859 2.22281 1.99547 2.06329 2.13043 2.07520 2.07719 2.04067 2.16715 2.07537 2.15096 2.14527 1.98693 1.90171 1.92427 1.97793 1.86746 1.88166 1.90710 2.09173 2.08614 2.10515 2.10433 2.09866 2.07986 2.11144 2.09339 2.07836 2.09649 2.08039 2.10627 2.01390 2.18326 2.08602 2.09312 2.11550 2.07456 2.10391 2.06704 2.11223 2.11396 2.07595 2.09324 2.10124 2.08342 2.09844 2.07783 2.10310 2.10224 1.94399 1.94393 1.83604 1.91030 1.91421 1.91407 3.13888 -0.00090 1.06838 -1.06970 3.14103 -0.66026 2.51082 2.53227 -0.57984 0.21808 -2.91698 -2.97596 0.17216 -0.38330 -2.42786 1.71151 2.80896 0.76440 -1.37941 3.11842 -0.02288 -0.08578 3.05610 0.09782 -3.05028 -2.97902 0.15606 -3.11150 0.04932 0.00057 -3.12179 3.10280 -0.06688 -0.01022 3.10329 -3.13884 0.00012 0.00248 3.14144 3.13495 -0.01478 -0.00635 3.12711 0.00906 -3.14120 3.13121 -0.01905 0.01040 3.13830 -3.10341 0.02449 0.00243 -3.14132 -3.13655 0.00288 0.00537 3.14153 -3.12796 0.00820 3.13983 0.00035 -0.00347 3.14023 3.13929 0.00327 -0.00041 -3.13643 -0.00895 3.13612 3.14139 0.00329 -0.00080 3.13731 -3.12858 0.00953 0.00000 0.00001 0.00003 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 0.00008 0.00007 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00007 0.00004 -0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00006 0.00011 -0.00003 -0.00008 0.00007 0.00006 -0.00013 -0.00001 -0.00002 0.00004 0.00006 -0.00008 0.00002 0.00005 -0.00002 -0.00003 0.00004 -0.00005 0.00011 0.00009 -0.00013 -0.00007 -0.00003 -0.00002 0.00005 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00008 0.00007 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00002 0.00007 0.00006 -0.00010 -0.00010 -0.00010 0.00040 0.00022 0.00045 0.00027 0.00133 0.00139 0.00128 0.00134 -0.00095 -0.00105 -0.00101 -0.00090 -0.00101 -0.00096 -0.00174 -0.00192 -0.00192 -0.00210 0.00106 0.00100 0.00124 0.00118 -0.00018 -0.00018 0.00000 0.00000 0.00019 0.00016 0.00003 -0.00001 -0.00024 -0.00029 -0.00007 -0.00012 0.00014 0.00027 -0.00004 0.00009 0.00000 -0.00002 0.00000 -0.00002 -0.00005 -0.00001 -0.00001 0.00003 0.00010 0.00003 0.00016 0.00008 0.00011 0.00006 -0.00002 -0.00007 -0.00005 0.00003 -0.00004 0.00004 -0.00006 -0.00001 -0.00007 -0.00002 -0.00003 0.00002 0.00000 0.00004 0.00005 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00004 -0.00006 0.00006 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00008 0.00002 -0.00008 -0.00006 0.00003 0.00003 0.00005 -0.00005 0.00000 0.00001 -0.00003 0.00002 0.00007 0.00000 -0.00007 0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00004 0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00080 0.00089 0.00051 0.00061 0.00017 0.00019 0.00047 0.00049 -0.00008 -0.00013 -0.00010 -0.00037 -0.00042 -0.00039 -0.00050 -0.00056 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0.00002 0.00003 0.00001 -0.00012 0.00011 0.00001 -0.00005 0.00004 0.00000 -0.00001 0.00000 -0.00004 0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00004 0.00000 -0.00003 -0.00003 0.00006 0.00006 -0.00007 -0.00008 -0.00008 0.00119 0.00112 0.00096 0.00088 0.00150 0.00158 0.00175 0.00182 -0.00103 -0.00118 -0.00111 -0.00127 -0.00142 -0.00135 -0.00223 -0.00248 -0.00254 -0.00279 0.00111 0.00103 0.00142 0.00135 -0.00008 -0.00004 -0.00001 0.00003 0.00006 0.00013 -0.00001 0.00005 -0.00033 -0.00040 -0.00010 -0.00017 0.00021 0.00040 -0.00004 0.00015 0.00000 0.00001 -0.00004 -0.00003 0.00003 0.00003 -0.00003 -0.00003 0.00015 0.00004 0.00022 0.00011 0.00013 0.00006 -0.00006 -0.00013 -0.00006 0.00004 -0.00006 0.00005 -0.00008 0.00000 -0.00009 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 2.65830 2.76588 2.39569 2.72692 2.68625 2.79344 2.69789 2.64936 1.92762 2.68591 2.68720 2.69083 2.67739 2.07946 2.08876 2.09881 2.66655 2.06015 2.66726 2.07007 2.65237 2.07549 2.67066 2.06155 2.67773 2.67399 2.06734 2.06778 2.67198 2.07096 2.66948 2.07095 2.06982 2.09342 2.09337 2.07875 2.04531 2.11733 2.05629 2.10843 2.22282 1.99556 2.06318 2.13046 2.07514 2.07722 2.04074 2.16704 2.07541 2.15108 2.14526 1.98683 1.90176 1.92420 1.97802 1.86760 1.88152 1.90704 2.09170 2.08609 2.10523 2.10430 2.09868 2.07987 2.11139 2.09341 2.07839 2.09650 2.08027 2.10638 2.01391 2.18321 2.08606 2.09313 2.11550 2.07456 2.10387 2.06709 2.11221 2.11397 2.07596 2.09322 2.10125 2.08343 2.09842 2.07784 2.10311 2.10223 1.94400 1.94394 1.83609 1.91030 1.91417 1.91404 3.13894 -0.00084 1.06830 -1.06979 3.14095 -0.65906 2.51194 2.53323 -0.57896 0.21959 -2.91539 -2.97421 0.17399 -0.38433 -2.42904 1.71040 2.80769 0.76298 -1.38076 3.11619 -0.02536 -0.08833 3.05332 0.09893 -3.04925 -2.97760 0.15741 -3.11158 0.04928 0.00057 -3.12176 3.10286 -0.06675 -0.01023 3.10334 -3.13917 -0.00027 0.00238 3.14127 3.13515 -0.01438 -0.00639 3.12726 0.00907 -3.14119 3.13118 -0.01908 0.01043 3.13833 -3.10344 0.02446 0.00258 -3.14128 -3.13633 0.00299 0.00551 -3.14159 -3.12802 0.00807 3.13977 0.00040 -0.00353 3.14029 3.13921 0.00327 -0.00050 -3.13644 -0.00894 3.13612 3.14140 0.00328 -0.00083 3.13730 -3.12861 0.00952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.008323 0.001210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.520015e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 5 5 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 19 13 19 7 5 7 8 6 7 20 9 10 11 12 21 22 23 16 24 17 25 14 26 15 27 14 15 28 29 18 30 18 31 32 33 34 35 1.4067 1.4636 1.2677 1.443 1.4215 1.4782 1.4276 1.402 1.02 1.4213 1.422 1.4239 1.4168 1.1004 1.1054 1.1106 1.4111 1.0902 1.4114 1.0954 1.4035 1.0983 1.4133 1.0909 1.417 1.415 1.094 1.0942 1.4139 1.0959 1.4126 1.0959 1.0953 1.1078 1.1078 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 5 5 7 6 6 7 3 3 9 4 4 11 2 2 3 3 3 3 21 21 22 5 5 16 5 5 17 6 6 14 6 6 15 1 1 14 11 11 13 12 12 13 9 9 18 10 10 18 16 16 17 1 1 1 33 33 34 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 8 8 7 20 20 9 10 10 11 12 12 3 4 4 21 22 23 22 23 23 16 24 24 17 25 25 14 26 26 15 27 27 14 15 15 13 28 28 13 29 29 18 30 30 18 31 31 17 32 32 33 34 35 34 35 35 117.1855 121.3036 117.8176 120.8134 127.3578 114.332 118.2179 122.0644 118.9004 119.0141 116.9217 124.1685 118.9097 123.2411 122.9152 113.8426 108.9599 110.2528 113.3269 106.9978 107.811 109.269 119.8475 119.5267 120.6165 120.5691 120.2444 119.1673 120.9764 119.9422 119.0812 120.1203 119.1975 120.6806 115.3881 125.0916 119.5202 119.9271 121.2094 118.8633 120.5451 118.4325 121.0216 121.1212 118.9431 119.9338 120.3924 119.371 120.232 119.0511 120.499 120.4497 111.3822 111.3791 105.1975 109.4522 109.6759 109.6679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 13 7 7 8 8 5 5 8 8 5 5 5 7 7 7 7 7 20 20 6 6 20 20 3 3 10 10 3 3 9 9 4 4 12 12 4 4 11 11 5 5 24 24 5 5 25 25 6 6 26 26 6 6 27 27 1 1 15 15 1 1 14 14 9 9 30 30 10 10 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 13 13 19 19 19 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 14 15 33 34 35 9 10 9 10 2 4 2 4 21 22 23 21 22 23 11 12 11 12 2 3 2 3 16 24 16 24 17 25 17 25 14 26 14 26 15 27 15 27 18 30 18 30 18 31 18 31 13 28 13 28 13 29 13 29 11 28 11 28 12 29 12 29 17 32 17 32 16 32 16 179.8446 -0.0513 61.2134 -61.2895 179.9676 -37.8299 143.8595 145.0884 -33.2222 12.4953 -167.1304 -170.51 9.8643 -21.9617 -139.1061 98.0622 160.9416 43.7972 -79.0345 178.6723 -1.311 -4.915 175.1017 5.6048 -174.7681 -170.6856 8.9415 -178.276 2.8258 0.0328 -178.8655 177.7771 -3.8317 -0.5858 177.8054 -179.8421 0.0071 0.1421 179.9913 179.6193 -0.8468 -0.3637 179.1702 0.5192 -179.9775 179.4053 -1.0914 0.596 179.8114 -177.8123 1.403 0.1394 -179.9846 -179.7111 0.165 0.3079 -180.0034 -179.2191 0.4697 179.8991 0.0201 -0.1988 179.9222 179.8682 0.1876 -0.0237 -179.7043 -0.513 179.6867 179.9885 0.1882 -0.0457 179.7547 -179.2543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:8,19,18,16,17,9,10,11,12,14,15,6,5,13,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35OO1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s3;s5;s5;s6;s6;s1;s11s13;s12s13;s9;s10;s16s17;s1;s4;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.485422 0.000000 7.893036 2.305116 0.000000 5.586349 2.315673 2.406634 0.000000 9.032961 2.807453 1.444118 3.733931 0.000000 4.155287 2.894016 3.765620 1.435835 4.998145 0.000000 6.560048 1.220853 1.423245 1.414197 2.488835 2.521530 0.000000 8.363206 3.651730 1.482414 2.838393 2.499769 4.254668 2.542438 0.000000 9.217912 2.756356 2.472270 4.401886 1.407222 5.443056 3.003481 3.711787 0.000000 10.155545 4.090500 2.463174 4.738230 1.407868 6.074123 3.667025 2.929761 2.441686 0.000000 3.609523 4.291295 4.816661 2.426174 6.159445 1.415330 3.760239 4.943850 6.740978 7.127865 0.000000 3.716524 2.770142 4.416184 2.496625 5.399040 1.403259 3.004114 5.242394 5.513815 6.586769 2.443962 0.000000 1.380951 5.160940 6.512585 4.214816 7.660332 2.780483 5.183264 7.008698 7.886939 8.780677 2.411772 2.410320 0.000000 2.322326 5.251477 6.109860 3.708833 7.402999 2.427737 4.941205 6.320768 7.858562 8.421162 1.387810 2.816220 1.410623 0.000000 2.475399 4.106380 5.806222 3.762124 6.789569 2.425661 4.398979 6.565130 6.839306 7.975411 2.815694 1.396935 1.398593 2.451320 0.000000 10.481372 4.015210 3.743289 5.763653 2.419264 6.790252 4.361194 4.846018 1.394946 2.802247 8.105949 6.771759 9.170915 9.205197 8.059027 0.000000 11.311262 5.020429 3.738774 6.024901 2.420899 7.304552 4.840619 4.282291 2.802672 1.396757 8.430597 7.666639 9.946840 9.688963 9.038490 2.418581 0.000000 11.465869 4.997868 4.242320 6.462191 2.798499 7.619754 5.127007 5.081512 2.427467 2.427299 8.867252 7.754131 10.128273 10.045389 9.082908 1.399254 1.397552 0.000000 1.447075 6.955051 8.659560 6.496106 9.663920 5.072813 7.263708 9.313929 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0.26043 0.24504 0.47973 1.13239 0.85929 0.96521 0.84304 1.30127 1.05144 1.07827 0.43424 0.20425 0.40015 1.15913 0.83112 0.80853 0.74482 0.94323 0.94267 1.20269 0.11939 0.07938 0.45773 1.15910 0.83117 0.81493 0.76629 0.95482 0.97838 1.19082 0.15313 0.17132 0.50366 1.17440 0.81407 0.76439 0.32144 0.82132 0.90821 0.84250 -0.07210 -0.09043 0.07954 1.17435 0.81410 0.76230 0.30624 0.80952 0.94362 0.83164 -0.10181 -0.21634 0.20296 1.17441 0.81433 0.78878 0.13830 0.85077 0.86834 0.80016 0.10143 0.05332 0.14941 1.17424 0.81437 0.73070 0.72763 0.96798 0.77728 0.94457 0.26179 0.09200 0.20649 1.17436 0.81403 0.75598 0.52964 0.93518 0.89386 0.80020 0.09753 0.09707 0.22454 1.17432 0.81407 0.75054 0.52390 0.90923 0.91920 0.81410 0.05099 0.20563 0.21797 1.17432 0.81409 0.74738 0.53557 0.92310 0.92442 0.79530 0.10141 0.15859 0.26767 1.17432 0.81402 0.74871 0.56421 0.94914 0.92441 0.76519 0.05312 0.09147 0.23061 1.17442 0.81402 0.77699 0.29061 0.77759 0.95479 0.82254 -0.01797 -0.11819 0.20152 1.17432 0.81409 0.75052 0.52951 0.93807 0.91561 0.78662 0.09008 0.10700 0.24106 1.17427 0.81407 0.74485 0.53076 0.91906 0.93493 0.80416 0.01700 0.14850 0.28762 1.17439 0.81410 0.75569 0.52069 0.90464 0.91620 0.80083 -0.01502 0.17019 0.19232 1.17438 0.81412 0.75478 0.51440 0.91416 0.90014 0.80859 0.10846 0.02405 0.21236 1.17437 0.81416 0.75447 0.51704 0.92169 0.89675 0.80739 0.13628 0.05411 0.17744 1.17432 0.81428 0.75134 0.67948 0.94525 0.73538 0.97215 0.21161 0.07186 0.18477 0.49947 0.18374 0.50750 0.23116 0.51179 0.24882 0.51398 0.25780 0.50832 0.20683 0.52094 0.23510 0.52023 0.25651 0.50112 0.18922 0.51420 0.23113 0.51860 0.23577 0.51887 0.25155 0.51953 0.25349 0.51981 0.24895 0.51721 0.26064 0.51715 0.26037 0.51459 0.24368 -0.2628 2.4296 -0.2478 2.4563 -100.1257 -93.4322 -115.7829 -12.9958 -0.9404 1.5028 2.9879 9.6814 -12.6693 -12.9958 -0.9404 1.5028 -6.1591 12.9489 0.1413 13.3528 -69.5542 22.0617 -4.0100 0.1502 -4.5397 -11.9146 -9008.3127 -1069.3191 -227.4189 -258.9047 -156.0569 76.0277 9.6299 -29.8994 -0.5975 -1534.5659 -1738.1274 -229.9316 30.2861 12.5933 4.7884 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 0 240.17269999999985 AuxInfo=1/0/N:8,19,18,16,17,9,10,11,12,14,15,6,5,13,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35OO1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s3;s5;s5;s6;s6;s1;s11s13;s12s13;s9;s10;s16s17;s1;s4;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.659080 0.000000 7.973579 2.367174 0.000000 5.669713 2.346107 2.365915 0.000000 9.174251 2.882152 1.443010 3.707275 0.000000 4.246926 2.959930 3.741516 1.427643 5.008368 0.000000 6.680784 1.267705 1.421534 1.401989 2.496922 2.536291 0.000000 8.320814 3.694476 1.478223 2.754247 2.501653 4.147104 2.521647 0.000000 9.457003 2.833058 2.505992 4.420177 1.421310 5.520167 3.039064 3.752290 0.000000 10.300783 4.202658 2.467331 4.725224 1.421998 6.092367 3.701003 2.913545 2.450055 0.000000 3.686000 4.363095 4.767392 2.430361 6.135109 1.423945 3.771891 4.791355 6.802841 7.085395 0.000000 3.776652 2.883145 4.471041 2.513457 5.514072 1.416796 3.074726 5.206944 5.691815 6.731267 2.446531 0.000000 1.406697 5.316272 6.567188 4.268797 7.774174 2.843373 5.279702 6.941995 8.095474 8.898324 2.441769 2.456048 0.000000 2.386608 5.358603 6.094853 3.732469 7.425452 2.460654 4.985463 6.187662 7.977741 8.426570 1.403543 2.831492 1.416994 0.000000 2.503930 4.243695 5.870208 3.788063 6.926459 2.452378 4.484001 6.518915 7.059053 8.137339 2.814483 1.413253 1.415012 2.446640 0.000000 10.778907 4.122777 3.786206 5.801008 2.451026 6.898368 4.419551 4.889601 1.411063 2.813360 8.189878 7.002760 9.432668 9.357694 8.343986 0.000000 11.527399 5.162744 3.767071 6.040933 2.460845 7.367188 4.902290 4.287052 2.829361 1.411446 8.429541 7.872281 10.131558 9.745843 9.274825 2.436096 0.000000 11.754253 5.140769 4.291484 6.504083 2.849349 7.725356 5.202695 5.119224 2.460236 2.450537 8.927073 8.000121 10.380915 10.172719 9.376218 1.413948 1.412624 0.000000 1.463629 7.103411 8.740390 6.557980 9.818772 5.143392 7.369152 9.277186 9.910561 11.017267 4.890438 4.305290 2.449960 3.723609 2.892453 11.162233 12.155587 12.231239 0.000000 6.098662 3.232547 2.497152 1.020038 3.911934 2.068492 2.087681 2.312755 4.877198 4.692709 2.517478 3.376075 4.742366 3.918660 4.520101 6.219157 6.081350 6.742895 7.139610 0.000000 9.377192 4.442716 2.110218 3.819419 2.558132 5.210791 3.398393 1.100396 3.782440 2.600906 5.855080 6.219005 8.000553 7.246185 7.547952 4.700994 3.822576 4.731008 10.319562 3.401420 0.000000 7.799957 3.917784 2.130299 2.584220 3.335796 3.807130 2.727876 1.105351 4.390279 3.942022 4.283258 4.941395 6.460225 5.641247 6.158603 5.618337 5.279114 6.001611 8.809765 2.073310 1.773083 0.000000 8.338146 4.216512 2.172277 2.950841 3.122384 4.270726 3.009841 1.110615 4.483296 3.222910 4.719017 5.447076 6.987842 6.115018 6.697471 5.551539 4.605143 5.616838 9.375204 2.262459 1.786610 1.807071 0.000000 8.768043 2.255267 2.738929 4.153337 2.176220 5.052692 2.790089 4.088027 1.090195 3.437805 6.399940 5.021478 7.445503 7.468779 6.331215 2.178656 3.919491 3.448321 9.126875 4.791134 4.301055 4.501886 4.893113 0.000000 10.323717 4.715589 2.690882 4.721838 2.188899 6.117149 3.971850 2.627757 3.447238 1.095441 6.931500 6.943327 8.930610 8.305199 8.321487 3.908290 2.167774 3.435794 11.157853 4.464259 2.289171 3.713660 2.608005 4.349629 0.000000 4.548305 4.880542 4.748128 2.638166 6.166948 2.189774 4.038341 4.440327 7.023414 6.956967 1.098312 3.444513 3.432095 2.162114 3.912756 8.399139 8.348223 8.998361 5.850511 2.276618 5.461471 3.881757 4.223351 6.761726 6.649079 0.000000 4.678029 2.167413 4.194105 2.760329 5.007255 2.169190 2.784234 5.196858 4.957569 6.290313 3.433675 1.090921 3.447137 3.922336 2.181914 6.196763 7.307519 7.277221 4.967657 3.754006 6.127098 5.078484 5.555940 4.205567 6.659469 4.344626 0.000000 2.567328 6.400020 6.944450 4.610920 8.316223 3.458099 5.933174 6.862379 8.953075 9.243779 2.181287 3.925371 2.168251 1.093994 3.431517 10.339807 10.595554 11.101512 4.027117 4.615411 7.897716 6.257884 6.698696 8.485156 9.029500 2.504366 5.016226 0.000000 2.795771 4.658293 6.563598 4.668658 7.482607 3.432679 5.147453 7.360267 7.428353 8.740523 3.908530 2.160365 2.189861 3.446621 1.094223 8.632356 9.784209 9.745477 2.591369 5.484679 8.356806 7.047162 7.598042 6.613935 9.025709 5.006835 2.491010 4.344962 0.000000 11.144516 4.576980 4.667389 6.500500 3.438040 7.472210 5.100846 5.843961 2.165372 3.909235 8.820280 7.392489 9.844097 9.906681 8.664905 1.095906 3.431889 2.178695 11.398520 7.025983 5.685664 6.482926 6.558795 2.496794 5.004145 9.128578 6.489629 10.926360 8.826674 0.000000 12.401803 6.173138 4.636359 6.873854 3.448201 8.225760 5.829899 4.926497 3.925190 2.170363 9.208093 8.809436 11.006543 10.546581 10.207595 3.434055 1.095900 2.180697 13.078655 6.802324 4.356497 5.951460 5.082821 5.015284 2.482930 9.039191 8.292571 11.348457 10.751728 4.344798 0.000000 12.775810 6.140246 5.386713 7.589430 3.944646 8.791715 6.276313 6.180734 3.451856 3.444553 10.008766 9.012377 11.413218 11.241999 10.371500 2.184247 2.182527 1.095301 13.204032 7.834879 5.727046 7.064789 6.652989 4.352867 4.340023 10.089588 8.245038 12.179903 10.689098 2.516703 2.519507 0.000000 2.133475 6.896759 8.627485 6.558892 9.659206 5.191565 7.252789 9.227261 9.630163 10.931719 5.118904 4.225460 2.772690 4.092097 2.876418 10.863796 12.031144 12.009859 1.107798 7.220218 10.223429 8.717229 9.455613 8.768745 11.157974 6.119481 4.759170 4.524527 2.383619 11.023805 13.001035 12.965558 0.000000 2.133413 6.886591 8.660012 6.561379 9.645653 5.192618 7.262479 9.315148 9.694099 10.815443 5.118829 4.225675 2.773170 4.090850 2.878071 10.885009 11.895578 11.936565 1.107768 7.202855 10.369506 8.972361 9.371460 8.933453 10.985084 6.120017 4.755052 4.522303 2.384028 11.097750 12.806962 12.875724 1.808790 0.000000 2.048513 8.193679 9.777674 7.551265 10.885762 6.126059 8.422142 10.250580 11.002747 12.068652 5.716701 5.373772 3.329237 4.435003 3.965794 12.260169 13.225182 13.322700 1.100028 8.070852 11.297746 9.745956 10.311970 10.221172 12.174528 6.596815 6.064724 4.498939 3.685117 12.497396 14.136592 14.299145 1.804962 1.804848 0.000000 1.2902960 0.1312076 0.1206678 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 8907 LenP2D= 28624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.31D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -839.692576585103 -839.619111075574 0.073465509528 -839.915047482617 -0.295936407042 -839.971182584432 -0.056135101816 -840.040096645803 -0.068914061370 -840.043239519858 -0.003142874055 -840.043732749362 -0.000493229504 -840.043821919350 -0.000089169988 -840.043775314896 0.000046604454 -840.043774904451 0.000000410445 -840.043775769088 -0.000000864637 -840.043775808754 -0.000000039666 -840.043775834332 -0.000000025579 -840.043775835763 -0.000000001430 -840.043775835920 -0.000000000157 -840.043775835944 -0.000000000024 -840.043775836 16 8.365781765290e+02 -4.573618199723e+03 1.589216729425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03383875e-01 9.55862703e-01 -9.75023705e-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 33 34 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011294203 0.002589313 0.000275122 0.005880010 -0.064036767 0.003830484 -0.000763480 0.012312852 -0.001441735 -0.005070391 -0.006049687 -0.002304415 0.016785563 0.005170461 -0.002705226 -0.017098430 0.009182387 -0.000481610 -0.004407574 0.059969255 -0.003112525 0.000041471 -0.003079853 -0.000234390 0.007708753 -0.006540533 -0.006319160 0.002040514 0.003030656 -0.000562103 -0.003967999 0.001258999 0.000196109 -0.010739966 -0.013043415 0.000091880 0.006113581 0.010538546 -0.000182639 -0.000972601 0.000362915 0.000193757 0.004479931 -0.001876941 -0.000138113 -0.001974268 -0.008737310 -0.002676439 -0.008671407 0.005169511 0.004767245 -0.009150152 -0.005623016 0.001195062 0.010230729 0.009275202 0.000078389 -0.001925063 0.001020933 0.000242363 0.002126931 -0.003274462 0.002060148 0.002285890 -0.000466467 0.000250254 0.000852300 0.004505123 0.002408848 -0.002274835 0.002469280 0.000718432 0.001508864 0.005305578 0.002044401 -0.002666280 0.005739925 -0.000307015 0.002978371 0.006009209 0.000159209 0.003318516 0.001103984 0.000034819 0.001300343 -0.004974361 0.000169016 -0.000424493 -0.003492482 -0.001775680 -0.003348622 0.001968090 0.002331915 -0.005007661 -0.002545409 0.000748614 -0.001448748 -0.007742466 -0.005207662 -0.001708825 -0.007496082 0.005422113 0.002674825 -0.008002966 0.000230531 0.064036767 0.010013899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.053845114175 -840.053879292141 -0.000034177966 -840.053879177990 0.000000114151 -840.053879397030 -0.000000219040 -840.053879429779 -0.000000032749 -840.053879436764 -0.000000006986 -840.053879436935 -0.000000000170 -840.053879436983 -0.000000000049 -840.053879436957 0.000000000026 -840.053879437 9 8.358759739326e+02 -4.548258127179e+03 1.576848559891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 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 -18.787369 -18.730037 -14.044686 -14.040506 -10.030112 -9.957739 -9.950009 -9.949393 -9.949029 -9.947317 -9.910484 -9.906703 -9.906032 -9.903763 -9.903166 -9.902032 -9.900872 -9.897291 -9.896728 -0.962492 -0.962191 -0.873580 -0.855744 -0.772771 -0.763934 -0.690749 -0.680103 -0.678158 -0.672074 -0.652114 -0.628810 -0.583985 -0.564716 -0.546021 -0.534017 -0.515476 -0.499356 -0.478553 -0.465917 -0.460479 -0.430387 -0.427296 -0.420962 -0.408408 -0.400522 -0.396745 -0.392795 -0.377080 -0.375195 -0.372873 -0.367669 -0.364467 -0.357220 -0.347557 -0.336295 -0.323222 -0.315511 -0.313880 -0.301721 -0.293928 -0.276852 -0.251621 -0.237873 -0.225481 -0.224210 -0.210150 -0.192900 -0.172044 -0.042015 -0.036527 -0.033821 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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 -18.78737 -18.73004 -14.04469 -14.04051 -10.03011 -9.95774 -9.95001 -9.94939 -9.94903 -9.94732 -9.91048 -9.90670 -9.90603 -9.90376 -9.90317 -9.90203 -9.90087 -9.89729 -9.89673 -0.96249 -0.96219 -0.87358 -0.85574 -0.77277 -0.76393 -0.69075 -0.68010 -0.67816 -0.67207 -0.65211 -0.62881 -0.58398 -0.56472 -0.54602 -0.53402 -0.51548 -0.49936 -0.47855 -0.46592 -0.46048 -0.43039 -0.42730 -0.42096 -0.40841 -0.40052 -0.39674 -0.39280 -0.37708 -0.37519 -0.37287 -0.36767 -0.36447 -0.35722 -0.34756 -0.33629 -0.32322 -0.31551 -0.31388 -0.30172 -0.29393 -0.27685 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-0.00662 -0.11599 -0.02197 -0.03828 0.04223 0.00384 -0.00533 -0.01723 0.00458 -0.00034 -0.05310 -0.01473 -0.06902 -0.00245 -0.00837 -0.00684 -0.00666 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13233 0.85937 0.94502 0.90182 1.03818 1.07482 1.31586 0.26093 0.25720 0.48253 1.13249 0.85922 0.96890 0.86382 1.29799 1.01421 1.07869 0.44269 0.22360 0.41272 1.15913 0.83113 0.80983 0.73888 0.94713 0.94342 1.19867 0.12393 0.07097 0.45214 1.15909 0.83117 0.81619 0.76051 0.96096 0.98501 1.18535 0.14391 0.17333 0.49486 1.17441 0.81411 0.76371 0.32928 0.81421 0.91387 0.83270 -0.08676 -0.09688 0.10883 1.17436 0.81413 0.76228 0.30870 0.80668 0.94469 0.82632 -0.10058 -0.21651 0.20315 1.17446 0.81436 0.78805 0.15068 0.84113 0.86027 0.79495 0.12064 0.04362 0.15755 1.17424 0.81436 0.73045 0.73514 0.97473 0.77578 0.94184 0.26677 0.08811 0.20653 1.17438 0.81406 0.75581 0.53990 0.93538 0.89261 0.78845 0.08717 0.10517 0.22733 1.17435 0.81409 0.74931 0.54030 0.90627 0.91402 0.80483 0.03857 0.20237 0.23199 1.17434 0.81411 0.74630 0.54977 0.91561 0.91566 0.79546 0.10975 0.14501 0.27140 1.17435 0.81404 0.74948 0.56943 0.93665 0.92335 0.76419 0.06205 0.10792 0.23411 1.17445 0.81405 0.77442 0.31395 0.76306 0.95094 0.81928 -0.01490 -0.11598 0.20438 1.17435 0.81412 0.74993 0.53815 0.92788 0.91448 0.78482 0.08048 0.10616 0.24469 1.17432 0.81410 0.74556 0.54167 0.91114 0.92806 0.79598 0.00913 0.13392 0.28897 1.17442 0.81413 0.75555 0.53204 0.90187 0.91491 0.78652 -0.02072 0.15966 0.20646 1.17441 0.81414 0.75453 0.52740 0.91220 0.89923 0.79345 0.09599 0.03311 0.22089 1.17441 0.81418 0.75411 0.53003 0.92200 0.89160 0.79374 0.13393 0.04103 0.19659 1.17435 0.81432 0.74806 0.68642 0.93932 0.73172 0.96394 0.21398 0.07646 0.18926 0.49955 0.17635 0.50960 0.22319 0.51087 0.24309 0.51078 0.26224 0.50884 0.20225 0.51788 0.24473 0.51613 0.26898 0.50499 0.18769 0.51184 0.23914 0.51544 0.24495 0.51596 0.25859 0.51640 0.25988 0.51590 0.25598 0.51176 0.26774 0.51173 0.26733 0.51324 0.24403 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.268067 -0.294334 -0.275229 -0.510378 0.432519 0.476779 0.254277 -0.707951 -0.320266 -0.376098 -0.437413 -0.335573 0.316359 -0.335060 -0.342843 -0.224837 -0.225357 -0.251610 -0.537838 0.324102 0.267216 0.246039 0.226979 0.288913 0.237382 0.214890 0.307321 0.249016 0.239606 0.225448 0.223723 0.228116 0.220496 0.220944 0.242728 0.00000 -9.43216026e-02 1.05284766e+00 -1.33584344e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2397 2.6761 -0.3395 2.7082 -99.1925 -94.7048 -116.8371 -14.2569 -1.0540 2.2225 4.3856 8.8733 -13.2589 -14.2569 -1.0540 2.2225 -4.0041 15.4687 -1.8408 13.9415 -77.7870 16.7030 -1.2558 1.5708 -3.8582 -10.6718 -9235.2284 -1036.4642 -213.7307 -341.4623 -171.6124 67.4299 2.3122 -38.2505 -14.8836 -1581.2088 -1824.9787 -222.8071 40.6371 9.5473 3.6174 0 -840.0538794 4.321E-9 1.203E-5 3.2605931,6.5970916,-9.8576847,-10.5996821,-0.7835924,1.652363 C01 [X(C15H16N2O2)] -0.0943216 1.0528477 -0.1335843 @ -0.000004429 -0.000011654 -0.000001699 0.000007615 -0.000027577 0.000006099 0.000024680 -0.000024156 0.000018772 -0.000015859 0.000007100 0.000004871 -0.000027476 0.000002976 -0.000005358 0.000029289 0.000013067 -0.000011289 -0.000030597 0.000034895 -0.000028446 0.000006363 -0.000002432 -0.000013585 0.000022620 0.000000526 -0.000007797 0.000016749 0.000015259 0.000005239 -0.000038872 0.000011056 -0.000009272 0.000006397 -0.000019094 0.000018492 -0.000008448 0.000017224 -0.000000503 0.000035234 -0.000005681 0.000006009 -0.000000124 -0.000015935 -0.000003223 -0.000004232 -0.000007219 -0.000006049 -0.000008383 0.000000038 -0.000000292 -0.000005052 0.000003638 0.000002894 -0.000003820 0.000001791 -0.000000787 -0.000000328 -0.000000415 0.000021439 0.000005659 0.000008069 0.000010129 0.000000124 0.000002696 0.000000337 -0.000001326 0.000007372 0.000006409 -0.000000097 0.000003378 0.000002424 0.000001429 -0.000002720 0.000001830 0.000002430 -0.000004664 -0.000001667 -0.000012836 0.000008345 -0.000007111 -0.000001983 -0.000005643 0.000002407 0.000006109 0.000001162 -0.000001470 -0.000004163 0.000002351 -0.000001859 -0.000002547 -0.000000542 0.000000603 -0.000002449 0.000001950 -0.000001382 0.000004436 -0.000002295 -0.000000557 0.000003174 -0.000003220 -0.000003465 0.000000711 -0.000009646 -0.000002144 240.17269999999985 AuxInfo=1/0/N:8,19,18,16,17,9,10,11,12,14,15,6,5,13,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35OO1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s3;s5;s5;s6;s6;s1;s11s13;s12s13;s9;s10;s16s17;s1;s4;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000181241 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:8,19,18,16,17,9,10,11,12,14,15,6,5,13,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35OO1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s3;s5;s5;s6;s6;s1;s11s13;s12s13;s9;s10;s16s17;s1;s4;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17238.inp" -scrdir="/scratch/" chk=000181241-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 000181241 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000066 0.000018 0.008998 0.002048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.041648e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1295.4796865757 222 520 222 68 68 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 35 35 35 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 0 240.17269999999985 AuxInfo=1/0/N:8,19,18,16,17,9,10,11,12,14,15,6,5,13,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35OO1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s3;s5;s5;s6;s6;s1;s11s13;s12s13;s9;s10;s16s17;s1;s4;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.659080 0.000000 7.973579 2.367174 0.000000 5.669712 2.346107 2.365915 0.000000 9.174250 2.882152 1.443010 3.707276 0.000000 4.246925 2.959930 3.741517 1.427643 5.008369 0.000000 6.680784 1.267706 1.421534 1.401989 2.496922 2.536291 0.000000 8.320813 3.694476 1.478223 2.754247 2.501654 4.147104 2.521647 0.000000 9.457003 2.833058 2.505992 4.420177 1.421310 5.520167 3.039064 3.752290 0.000000 10.300783 4.202659 2.467331 4.725224 1.421997 6.092367 3.701003 2.913546 2.450054 0.000000 3.685999 4.363096 4.767392 2.430361 6.135110 1.423945 3.771891 4.791355 6.802841 7.085396 0.000000 3.776651 2.883145 4.471042 2.513457 5.514072 1.416796 3.074726 5.206944 5.691816 6.731268 2.446532 0.000000 1.406697 5.316273 6.567189 4.268798 7.774175 2.843373 5.279702 6.941995 8.095475 8.898325 2.441769 2.456049 0.000000 2.386608 5.358603 6.094854 3.732469 7.425453 2.460654 4.985462 6.187662 7.977741 8.426570 1.403543 2.831492 1.416994 0.000000 2.503930 4.243695 5.870209 3.788063 6.926460 2.452378 4.484001 6.518915 7.059053 8.137339 2.814483 1.413253 1.415013 2.446640 0.000000 10.778906 4.122778 3.786206 5.801008 2.451026 6.898368 4.419551 4.889602 1.411064 2.813360 8.189879 7.002760 9.432669 9.357694 8.343987 0.000000 11.527399 5.162744 3.767072 6.040934 2.460845 7.367189 4.902291 4.287053 2.829361 1.411446 8.429542 7.872282 10.131559 9.745844 9.274825 2.436096 0.000000 11.754252 5.140769 4.291484 6.504083 2.849348 7.725355 5.202694 5.119223 2.460235 2.450536 8.927073 8.000120 10.380914 10.172719 9.376218 1.413947 1.412624 0.000000 1.463629 7.103411 8.740390 6.557980 9.818772 5.143392 7.369152 9.277186 9.910561 11.017267 4.890438 4.305290 2.449960 3.723609 2.892453 11.162233 12.155587 12.231239 0.000000 6.098662 3.232548 2.497152 1.020038 3.911934 2.068492 2.087681 2.312755 4.877198 4.692709 2.517478 3.376075 4.742366 3.918660 4.520101 6.219157 6.081351 6.742895 7.139610 0.000000 9.377192 4.442717 2.110217 3.819420 2.558131 5.210791 3.398394 1.100396 3.782439 2.600907 5.855080 6.219005 8.000554 7.246185 7.547953 4.700994 3.822577 4.731007 10.319563 3.401420 0.000000 7.799957 3.917784 2.130299 2.584220 3.335796 3.807131 2.727877 1.105351 4.390278 3.942022 4.283258 4.941396 6.460226 5.641247 6.158604 5.618338 5.279114 6.001611 8.809765 2.073310 1.773083 0.000000 8.338145 4.216512 2.172276 2.950841 3.122384 4.270726 3.009840 1.110614 4.483295 3.222910 4.719017 5.447076 6.987842 6.115018 6.697471 5.551539 4.605144 5.616837 9.375204 2.262459 1.786610 1.807070 0.000000 8.768043 2.255266 2.738929 4.153337 2.176220 5.052692 2.790089 4.088027 1.090196 3.437805 6.399940 5.021478 7.445503 7.468779 6.331215 2.178656 3.919492 3.448320 9.126875 4.791134 4.301055 4.501885 4.893112 0.000000 10.323716 4.715590 2.690882 4.721839 2.188899 6.117149 3.971851 2.627757 3.447238 1.095442 6.931500 6.943327 8.930610 8.305199 8.321487 3.908290 2.167774 3.435794 11.157853 4.464259 2.289170 3.713660 2.608005 4.349629 0.000000 4.548304 4.880543 4.748128 2.638167 6.166948 2.189774 4.038341 4.440327 7.023414 6.956967 1.098312 3.444513 3.432095 2.162114 3.912756 8.399140 8.348223 8.998361 5.850511 2.276618 5.461471 3.881757 4.223351 6.761726 6.649079 0.000000 4.678029 2.167413 4.194104 2.760328 5.007255 2.169191 2.784233 5.196858 4.957569 6.290313 3.433676 1.090921 3.447138 3.922336 2.181915 6.196763 7.307519 7.277220 4.967658 3.754006 6.127098 5.078484 5.555939 4.205567 6.659469 4.344626 0.000000 2.567328 6.400020 6.944449 4.610920 8.316223 3.458098 5.933173 6.862379 8.953074 9.243779 2.181287 3.925370 2.168250 1.093994 3.431517 10.339807 10.595554 11.101511 4.027117 4.615411 7.897716 6.257884 6.698695 8.485155 9.029500 2.504366 5.016226 0.000000 2.795772 4.658293 6.563598 4.668658 7.482607 3.432680 5.147453 7.360267 7.428352 8.740522 3.908531 2.160364 2.189862 3.446622 1.094223 8.632356 9.784209 9.745476 2.591370 5.484679 8.356806 7.047163 7.598041 6.613935 9.025709 5.006835 2.491010 4.344962 0.000000 11.144516 4.576980 4.667390 6.500500 3.438040 7.472210 5.100847 5.843962 2.165372 3.909235 8.820281 7.392490 9.844098 9.906681 8.664905 1.095906 3.431889 2.178694 11.398521 7.025983 5.685664 6.482926 6.558795 2.496794 5.004145 9.128578 6.489629 10.926360 8.826674 0.000000 12.401803 6.173138 4.636359 6.873854 3.448202 8.225760 5.829900 4.926498 3.925190 2.170363 9.208094 8.809437 11.006543 10.546581 10.207596 3.434055 1.095900 2.180698 13.078656 6.802324 4.356497 5.951460 5.082822 5.015285 2.482930 9.039192 8.292571 11.348457 10.751728 4.344798 0.000000 12.775809 6.140246 5.386712 7.589429 3.944645 8.791714 6.276313 6.180733 3.451855 3.444552 10.008766 9.012377 11.413218 11.241999 10.371500 2.184246 2.182526 1.095301 13.204032 7.834878 5.727045 7.064788 6.652988 4.352867 4.340023 10.089587 8.245037 12.179902 10.689097 2.516703 2.519507 0.000000 2.133476 6.896759 8.627485 6.558892 9.659207 5.191566 7.252789 9.227261 9.630163 10.931719 5.118904 4.225460 2.772691 4.092097 2.876418 10.863796 12.031145 12.009859 1.107799 7.220219 10.223429 8.717230 9.455613 8.768745 11.157975 6.119482 4.759171 4.524527 2.383619 11.023805 13.001036 12.965558 0.000000 2.133412 6.886591 8.660012 6.561379 9.645653 5.192618 7.262478 9.315148 9.694099 10.815443 5.118828 4.225675 2.773169 4.090849 2.878071 10.885009 11.895578 11.936564 1.107767 7.202855 10.369506 8.972361 9.371459 8.933453 10.985084 6.120017 4.755053 4.522303 2.384029 11.097751 12.806962 12.875723 1.808790 0.000000 2.048513 8.193679 9.777674 7.551265 10.885762 6.126059 8.422142 10.250580 11.002747 12.068652 5.716700 5.373771 3.329236 4.435003 3.965794 12.260169 13.225182 13.322699 1.100028 8.070851 11.297746 9.745956 10.311969 10.221171 12.174528 6.596815 6.064725 4.498939 3.685117 12.497397 14.136592 14.299144 1.804962 1.804847 0.000000 C15H16N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:8,19,18,16,17,9,10,11,12,14,15,6,5,13,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:35OO1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s3;s5;s5;s6;s6;s1;s11s13;s12s13;s9;s10;s16s17;s1;s4;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2902958 0.1312076 0.1206678 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= 10731 NPrTT= 55062 LenC2= 8907 LenP2D= 28624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.31D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -839.710086479238 -839.570764165688 0.139322313550 -839.915220278610 -0.344456112922 -839.986511054929 -0.071290776319 -840.048859543405 -0.062348488475 -840.053042327171 -0.004182783766 -840.053710089706 -0.000667762535 -840.053797944397 -0.000087854692 -840.053861987989 -0.000064043591 -840.053861086727 0.000000901262 -840.053862382436 -0.000001295709 -840.053862406537 -0.000000024101 -840.053862450497 -0.000000043960 -840.053862453872 -0.000000003375 -840.053862454023 -0.000000000150 -840.053862454037 -0.000000000015 -840.053862454031 0.000000000006 -840.053862454 17 8.358760988172e+02 -4.548258361036e+03 1.576848713189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923023. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 6.29D+02 1.56D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.66D+02 3.36D+00. 105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 7.38D-01 8.18D-02. 105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 4.71D-04 1.90D-03. 74 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 5.60D-08 2.16D-05. 12 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 5.86D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.57D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 508 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.901 -2.982 181.938 -8.697 -9.038 89.599 507.659 -12.580 389.539 -22.185 -28.152 143.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2292.400S 2017-09-19T18:31:57.000+02:00 -18.78737 -18.73004 -14.04468 -14.04051 -10.03011 -9.95774 -9.95001 -9.94939 -9.94903 -9.94732 -9.91048 -9.90670 -9.90603 -9.90376 -9.90316 -9.90203 -9.90087 -9.89729 -9.89672 -0.96249 -0.96219 -0.87358 -0.85574 -0.77277 -0.76393 -0.69075 -0.68010 -0.67816 -0.67207 -0.65211 -0.62881 -0.58398 -0.56471 -0.54602 -0.53402 -0.51548 -0.49935 -0.47855 -0.46592 -0.46048 -0.43039 -0.42730 -0.42096 -0.40841 -0.40052 -0.39674 -0.39279 -0.37708 -0.37519 -0.37287 -0.36767 -0.36447 -0.35722 -0.34756 -0.33629 -0.32322 -0.31551 -0.31388 -0.30172 -0.29393 -0.27685 -0.25162 -0.23787 -0.22548 -0.22421 -0.21015 -0.19290 -0.17204 -0.04201 -0.03652 -0.03382 -0.02079 0.01883 0.04056 0.05085 0.06750 0.08871 0.09229 0.09488 0.10013 0.10438 0.11287 0.12308 0.13668 0.14058 0.14406 0.14724 0.14934 0.16124 0.16472 0.17096 0.17150 0.17515 0.18185 0.19360 0.19669 0.21252 0.21849 0.22829 0.23402 0.23465 0.23865 0.26352 0.26644 0.27107 0.27372 0.27942 0.28925 0.29203 0.29733 0.30223 0.30635 0.30806 0.31602 0.33528 0.33909 0.34544 0.34839 0.35393 0.35818 0.36539 0.37030 0.37349 0.37413 0.38454 0.39183 0.39732 0.40001 0.40747 0.41200 0.41705 0.42402 0.42813 0.43302 0.43827 0.43976 0.44303 0.45494 0.45851 0.47551 0.49089 0.49480 0.49556 0.50582 0.51903 0.55068 0.58924 0.60020 0.60614 0.61620 0.62091 0.62709 0.63593 0.63972 0.65673 0.66331 0.67543 0.69350 0.71263 0.72039 0.77415 0.78420 0.78748 0.81148 0.82962 0.85328 0.85983 0.88755 0.90300 0.91138 0.92727 0.93587 0.95181 0.95462 0.96491 0.97601 0.99648 1.01111 1.02622 1.04021 1.04759 1.04848 1.06291 1.08152 1.09047 1.09241 1.10569 1.13617 1.16795 1.18695 1.20462 1.22334 1.25798 1.29495 1.30468 1.32975 1.37724 1.42057 1.47060 1.49054 1.53359 1.72103 1.80352 22.27066 22.32378 22.41899 22.51611 22.53254 22.54863 22.55428 22.56200 22.57853 22.62965 22.63653 22.67941 22.71653 22.77494 22.78280 31.50007 31.54452 41.56061 41.56901 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.268053 -0.294360 -0.275214 -0.510409 0.432513 0.476860 0.254329 -0.707925 -0.320255 -0.376133 -0.437442 -0.335580 0.316280 -0.335049 -0.342804 -0.224845 -0.225369 -0.251591 -0.537875 0.324099 0.267210 0.246036 0.226969 0.288917 0.237392 0.214895 0.307311 0.249003 0.239606 0.225453 0.223728 0.228105 0.220509 0.220957 0.242733 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 O O N N C C C C C C C C C C C C C C C -0.268053 -0.294360 -0.275214 -0.186310 0.432513 0.476860 0.254329 0.032291 -0.031338 -0.138741 -0.222547 -0.028270 0.316280 -0.086046 -0.103198 0.000608 -0.001641 -0.023486 0.146323 0.00000 1.19458942e-01 1.04618962e+00 1.62723316e-01 3.22901207e+02 -2.98171433e+00 1.81937597e+02 -8.69677944e+00 -9.03847753e+00 8.95988146e+01 -5.1540 0.0002 0.0005 0.0008 3.0679 10.2073 18.1333 30.2831 53.6991 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9680 30.1278 53.6662 63.9865 69.7806 99.0275 134.5403 166.2045 179.3460 195.5905 225.7229 240.9629 258.9485 302.6291 345.2080 355.9739 370.1266 395.7825 410.2318 416.2568 447.3328 506.1172 511.9680 521.8142 562.6086 574.1259 614.1502 626.4445 645.0086 695.5698 697.7265 720.4444 728.5852 765.2348 786.9290 810.8626 832.2245 834.2555 854.4355 904.0874 936.5936 942.2511 964.3549 971.6292 985.5858 988.3615 988.6457 1001.4213 1029.3946 1083.7472 1101.5161 1112.2337 1112.4776 1116.2829 1137.5662 1158.6553 1172.9721 1179.9570 1194.4493 1219.9921 1220.5768 1259.3501 1306.9594 1313.5983 1329.0988 1373.8034 1380.8380 1419.5636 1435.9089 1440.2008 1442.1699 1465.6350 1474.5680 1486.0957 1487.7013 1495.6650 1503.8300 1513.6166 1587.2684 1595.5116 1606.0727 1622.1205 1631.5898 2943.6120 2956.9280 3036.9144 3043.3181 3105.4754 3109.3468 3122.7227 3124.8648 3134.5673 3147.3490 3157.2086 3164.0973 3167.7563 3195.9459 3206.6188 3551.9920 3.7756 6.0617 4.6645 4.2751 4.6654 3.6400 4.1106 3.6983 3.7382 2.4835 2.9329 1.1870 2.1425 3.9548 5.1093 3.5650 4.6304 4.0879 2.8916 3.1491 4.4480 3.9048 3.2482 2.3579 1.3442 5.0718 6.1362 6.3786 5.8606 1.8671 10.0937 3.7245 5.5271 1.8792 5.1596 1.3308 1.2518 1.5608 5.9529 1.4391 1.3637 3.9655 1.3683 1.3107 3.0648 1.6632 7.6634 2.7134 2.2293 1.6932 1.6484 1.4879 1.2617 1.3619 2.8884 1.3316 1.0516 1.2234 1.1246 3.6641 2.5241 2.3677 1.5564 2.3191 1.6100 5.1975 8.1319 4.1057 1.1722 1.5971 1.5608 1.0503 1.0856 2.0999 1.2422 1.0566 2.3273 1.8525 6.3115 6.1021 5.5479 5.5861 6.5257 1.0449 1.0330 1.0933 1.1038 1.0962 1.0897 1.0992 1.0846 1.0889 1.0943 1.0896 1.1003 1.0945 1.0945 1.0944 1.0756 0.0007 0.0032 0.0079 0.0103 0.0134 0.0210 0.0438 0.0602 0.0708 0.0560 0.0880 0.0406 0.0846 0.2134 0.3587 0.2662 0.3737 0.3773 0.2867 0.3215 0.5244 0.5893 0.5016 0.3783 0.2507 0.9850 1.3636 1.4748 1.4366 0.5322 2.8951 1.1390 1.7287 0.6484 1.8825 0.5155 0.5108 0.6400 2.5606 0.6930 0.7048 2.0743 0.7498 0.7291 1.7540 0.9572 4.4132 1.6032 1.3918 1.1717 1.1784 1.0845 0.9200 0.9999 2.2022 1.0533 0.8525 1.0036 0.9453 3.2131 2.2156 2.2124 1.5664 2.3577 1.6756 5.7796 9.1354 4.8747 1.4240 1.9518 1.9127 1.3293 1.3908 2.7324 1.6199 1.3926 3.1010 2.5006 9.3688 9.1523 8.4316 8.6601 10.2352 5.3342 5.3213 5.9412 6.0231 6.2286 6.2072 6.3156 6.2402 6.3036 6.3866 6.3990 6.4905 6.4711 6.5867 6.6298 7.9951 0.5881 1.4637 10.8656 1.4022 0.1776 6.1740 4.7412 0.7796 3.5866 0.2666 1.2790 0.1135 0.2348 3.0558 5.3214 1.3802 4.8842 3.0242 0.8767 0.0539 5.8178 33.0110 5.8622 38.5635 46.1419 9.8253 2.4426 2.6178 6.0322 43.9090 16.3855 0.2258 17.8201 70.1459 1.1790 18.1417 1.0643 88.0969 1.9813 5.4099 0.1968 30.5616 0.9250 4.1311 2.6228 0.7524 33.1229 21.5863 30.0104 9.7367 95.6573 58.6706 0.4718 9.8082 145.1601 7.7478 3.4726 59.5581 0.2921 168.4620 279.2715 41.3247 6.0101 176.3641 99.4172 184.4303 2.6209 49.2676 31.3011 35.9184 28.0637 13.0030 77.3617 150.4340 468.9812 25.5864 87.4966 431.3711 3.1795 20.9331 67.3539 128.4929 1.8019 56.9566 74.0195 26.7367 51.9937 17.0379 22.3712 28.9896 3.5071 7.8772 37.7461 12.2099 27.5894 7.0194 8.5138 2.3519 11.0878 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.03 0.02 0.02 0.04 -0.12 0.01 0.04 -0.04 -0.01 0.03 0.07 0.00 0.01 -0.01 0.00 0.02 0.05 0.01 0.04 -0.04 0.03 0.05 -0.09 -0.01 0.06 0.14 -0.02 -0.07 -0.13 -0.02 0.01 0.17 0.02 0.01 -0.08 0.01 -0.02 0.03 -0.01 -0.01 0.16 0.02 -0.01 -0.09 -0.02 0.02 0.18 -0.03 -0.10 -0.09 -0.03 -0.05 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