Gaussian 09 GINC-KIMIK2066 CBGUSER 000022159 EM64L-G09RevD.01 25-Apr-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 232.15069999999992 0 1 AuxInfo=1/0/N:18,17,16,15,11,12,13,14,8,7,10,6,9,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.2,15.2,16.1,17.1/rA:34OO1O1N2N2CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;;s1s3s6;s5;s8;s8;s10s11;s10s12;s1;s7;s8;s15;s6;s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19975.inp" -scrdir="/scratch/" chk=000022159.chk nprocshared=4 mem=3GB #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 000022159 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 5 6 6 6 7 8 8 8 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 9 15 7 9 5 6 10 7 9 19 16 11 12 17 13 14 13 20 14 21 22 23 18 24 25 26 27 28 29 30 31 32 33 34 1.3668 1.4311 1.231 1.2242 1.249 1.4631 1.4049 1.5143 1.5103 1.0987 1.5075 1.3948 1.3948 1.4913 1.3918 1.3917 1.3949 1.0867 1.395 1.0868 1.0868 1.0867 1.5139 1.0957 1.0957 1.0928 1.0927 1.0935 1.0954 1.0954 1.0946 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 4 4 4 4 7 7 9 2 2 6 11 11 12 1 1 3 5 5 13 8 8 13 8 8 14 10 10 11 10 10 12 1 1 1 18 18 24 7 7 7 26 26 27 8 8 8 29 29 30 15 15 15 32 32 33 1 4 5 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 6 10 7 9 19 9 19 19 6 16 16 12 17 17 3 6 6 13 14 14 13 20 20 14 21 21 11 22 22 12 23 23 18 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.5661 111.6473 109.6822 105.9457 107.5551 112.2216 115.1012 109.1267 106.9972 122.2571 120.9669 116.7612 120.0079 119.9832 120.0088 125.5693 109.3373 125.0718 119.7771 119.7714 120.4515 119.9952 120.6964 119.3082 120.0006 120.6949 119.3044 119.7766 120.6963 119.5271 119.7682 120.6976 119.5341 109.0151 109.4683 109.4557 109.7456 109.7396 109.4022 109.5899 109.7051 109.6684 110.2509 108.7281 108.8787 111.1608 111.1417 110.0675 106.9859 108.6858 108.6978 110.96 110.5957 110.6006 108.8503 108.8516 106.8688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 6 5 5 5 4 4 4 4 9 9 19 19 4 4 7 7 19 19 2 2 2 6 6 6 12 12 17 17 11 11 17 17 11 11 11 12 12 12 5 5 14 14 5 5 13 13 8 8 20 20 8 8 21 21 1 1 1 24 24 24 25 25 25 1 1 1 1 1 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 9 9 15 15 15 5 6 6 6 10 10 7 7 7 7 7 7 9 9 9 9 9 9 16 16 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 17 17 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 3 6 18 24 25 10 7 9 19 13 14 2 16 2 16 2 16 1 3 1 3 1 3 26 27 28 26 27 28 13 20 13 20 14 21 14 21 29 30 31 29 30 31 11 22 11 22 12 23 12 23 10 22 10 22 10 23 10 23 32 33 34 32 33 34 32 33 34 0.0193 178.3943 179.9955 -59.9492 59.955 179.9429 -118.9731 117.4445 0.0286 89.9987 -90.0643 -89.5981 89.015 29.1041 -152.2829 149.3781 -32.0089 -177.2068 1.1782 64.9925 -116.6225 -56.444 121.941 -121.4032 117.418 -2.1201 59.9647 -61.2142 179.2477 0.0109 179.8654 -179.9559 -0.1015 -0.0004 -179.8778 179.9664 0.089 -149.8137 -30.765 89.7119 30.2194 149.2682 -90.2549 179.95 0.0105 0.0134 -179.9261 -179.9396 -0.0184 -0.0029 179.9183 -0.0173 179.9229 -179.8738 0.0664 -0.0036 -179.9257 179.8755 -0.0466 -179.9856 -59.084 59.1078 60.1303 -178.968 -60.7762 -60.1206 60.781 178.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8397 LenP2D= 26794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.98D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00108 0.00284 0.00468 0.00578 0.00597 0.00707 0.00993 0.01758 0.02082 0.02141 0.02152 0.02162 0.02181 0.02207 0.02224 0.02272 0.02442 0.02920 0.04217 0.04960 0.05470 0.05636 0.05824 0.05906 0.06374 0.06974 0.07130 0.07282 0.07386 0.07992 0.08798 0.10893 0.13579 0.15248 0.15563 0.15850 0.15972 0.15976 0.16004 0.16010 0.16016 0.16028 0.16054 0.16085 0.16242 0.16452 0.17301 0.18594 0.20719 0.22052 0.22375 0.22612 0.23046 0.24064 0.24850 0.24989 0.25074 0.25436 0.26427 0.27359 0.30252 0.30573 0.31023 0.31733 0.31867 0.33344 0.33948 0.34018 0.34176 0.34189 0.34228 0.34247 0.34284 0.34330 0.34404 0.34436 0.34574 0.34735 0.35038 0.35184 0.35220 0.35376 0.35941 0.41228 0.42425 0.43159 0.44372 0.46428 0.47048 0.48018 0.49206 0.50297 0.83148 0.90184 0.92916 RFO step: Lambda=-5.87689359D-09. 1 2 3 0.00155519 0.00000422 0.00000000 0.00000408 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.63938 2.82834 2.36413 2.35121 2.45888 2.82719 2.71472 2.97055 2.88767 2.09274 2.86324 2.69512 2.68035 2.86595 2.69101 2.67717 2.65204 2.07287 2.66522 2.07100 2.06847 2.06962 2.88121 2.08844 2.08747 2.09347 2.08885 2.08018 2.08441 2.09090 2.09066 2.08873 2.08481 2.08538 2.02285 1.94682 2.00184 1.88474 1.91820 1.93845 1.93110 1.86678 1.92374 2.11690 2.16845 1.99765 2.06624 2.10142 2.11552 2.16847 1.88150 2.23319 2.17557 2.01500 2.09259 2.11946 2.07765 2.08607 2.10863 2.08532 2.08924 2.08406 2.07459 2.12453 2.09539 2.06852 2.11928 1.86391 1.88802 1.88497 1.96612 1.96716 1.89046 1.90125 1.93156 1.92804 1.86583 1.90062 1.93496 1.94934 1.94000 1.94039 1.88254 1.88294 1.86516 1.91501 1.93416 1.93803 1.89101 1.89065 1.89379 0.06830 -3.06559 3.07269 -1.08995 0.95260 3.12683 -1.54650 2.62862 0.49519 0.00364 3.13899 -1.64583 1.47606 0.45416 -2.70713 2.54978 -0.61151 -2.96160 0.18807 1.24170 -1.89182 -0.81947 2.33020 -1.81733 2.41934 0.26959 1.34463 -0.70189 -2.85163 -0.00140 3.13997 3.14041 -0.00141 0.00048 -3.13998 -3.14133 0.00140 3.13186 -1.04786 1.02761 -0.00951 2.09396 -2.11376 3.13642 -0.00294 0.00133 -3.13802 -3.13790 0.00127 -0.00223 3.13694 0.00050 3.13978 -3.14087 -0.00158 0.00132 -3.13778 -3.14141 0.00268 -3.13892 -1.05137 1.05474 1.07396 -3.12167 -1.01556 -1.07175 1.01580 3.12190 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 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 0.00003 -0.00006 -0.00001 -0.00001 0.00002 0.00005 0.00006 0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00002 -0.00008 0.00003 -0.00001 -0.00001 0.00001 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00001 0.00003 -0.00004 -0.00001 -0.00001 -0.00003 0.00005 0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00013 -0.00011 0.00012 -0.00014 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00009 -0.00042 -0.00045 -0.00044 0.00004 -0.00005 0.00000 -0.00009 0.00006 0.00010 -0.00015 -0.00009 -0.00017 -0.00011 -0.00010 -0.00004 0.00027 0.00031 0.00036 0.00040 0.00031 0.00035 0.00038 0.00037 0.00033 0.00032 0.00030 0.00026 0.00008 0.00007 0.00044 0.00042 -0.00011 -0.00009 -0.00046 -0.00044 0.00541 0.00564 0.00567 0.00577 0.00600 0.00603 0.00001 -0.00002 -0.00004 -0.00006 -0.00002 0.00000 0.00002 0.00005 -0.00001 0.00001 0.00000 0.00003 0.00006 0.00003 0.00004 0.00001 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00007 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -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 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00003 0.00002 0.00002 0.00001 -0.00008 -0.00001 0.00000 0.00002 0.00005 0.00006 0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00006 -0.00010 0.00004 0.00001 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00004 0.00002 -0.00003 -0.00003 -0.00001 -0.00007 0.00008 0.00001 0.00005 -0.00007 0.00000 -0.00003 0.00017 -0.00013 0.00012 -0.00013 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00008 -0.00006 -0.00002 -0.00002 0.00000 0.00001 -0.00036 -0.00032 -0.00041 0.00023 0.00024 -0.00018 -0.00009 -0.00019 -0.00010 -0.00014 -0.00005 0.00011 0.00014 0.00021 0.00024 0.00018 0.00021 0.00079 0.00072 0.00066 0.00069 0.00062 0.00056 0.00010 0.00014 0.00045 0.00049 -0.00013 -0.00015 -0.00048 -0.00050 0.00554 0.00579 0.00583 0.00590 0.00615 0.00619 0.00002 -0.00009 0.00001 -0.00010 -0.00005 0.00005 -0.00004 0.00007 -0.00004 0.00008 -0.00008 0.00003 0.00010 -0.00001 0.00013 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 0.00001 0.00001 0.00000 2.63939 2.82826 2.36412 2.35121 2.45889 2.82724 2.71478 2.97060 2.88762 2.09273 2.86324 2.69512 2.68035 2.86596 2.69098 2.67715 2.65206 2.07288 2.66523 2.07099 2.06847 2.06962 2.88122 2.08844 2.08747 2.09349 2.08883 2.08019 2.08441 2.09084 2.09071 2.08873 2.08482 2.08538 2.02287 1.94678 2.00178 1.88464 1.91824 1.93846 1.93110 1.86678 1.92378 2.11691 2.16846 1.99764 2.06625 2.10147 2.11547 2.16848 1.88149 2.23319 2.17558 2.01497 2.09262 2.11945 2.07770 2.08603 2.10863 2.08530 2.08925 2.08406 2.07462 2.12450 2.09536 2.06855 2.11927 1.86391 1.88806 1.88499 1.96609 1.96713 1.89045 1.90118 1.93164 1.92805 1.86588 1.90054 1.93496 1.94931 1.94017 1.94026 1.88266 1.88280 1.86517 1.91500 1.93418 1.93803 1.89101 1.89065 1.89377 0.06821 -3.06565 3.07267 -1.08998 0.95260 3.12683 -1.54686 2.62830 0.49478 0.00387 3.13923 -1.64601 1.47597 0.45397 -2.70723 2.54964 -0.61156 -2.96148 0.18821 1.24191 -1.89158 -0.81929 2.33041 -1.81654 2.42006 0.27025 1.34532 -0.70126 -2.85107 -0.00130 3.14011 3.14086 -0.00091 0.00035 -3.14013 3.14138 0.00089 3.13740 -1.04207 1.03344 -0.00361 2.10011 -2.10757 3.13644 -0.00303 0.00134 -3.13812 -3.13795 0.00132 -0.00228 3.13700 0.00046 3.13986 -3.14096 -0.00155 0.00142 -3.13779 -3.14128 0.00269 -3.13893 -1.05138 1.05473 1.07392 -3.12172 -1.01562 -1.07175 1.01581 3.12191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.011160 0.001555 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.551618e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 5 6 6 6 7 8 8 8 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 9 15 7 9 5 6 10 7 9 19 16 11 12 17 13 14 13 20 14 21 22 23 18 24 25 26 27 28 29 30 31 32 33 34 1.3967 1.4967 1.251 1.2442 1.3012 1.4961 1.4366 1.5719 1.5281 1.1074 1.5152 1.4262 1.4184 1.5166 1.424 1.4167 1.4034 1.0969 1.4104 1.0959 1.0946 1.0952 1.5247 1.1052 1.1046 1.1078 1.1054 1.1008 1.103 1.1065 1.1063 1.1053 1.1032 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 4 4 4 4 7 7 9 2 2 6 11 11 12 1 1 3 5 5 13 8 8 13 8 8 14 10 10 11 10 10 12 1 1 1 18 18 24 7 7 7 26 26 27 8 8 8 29 29 30 15 15 15 32 32 33 1 4 5 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 6 10 7 9 19 9 19 19 6 16 16 12 17 17 3 6 6 13 14 14 13 20 20 14 21 21 11 22 22 12 23 23 18 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.9006 111.5444 114.6972 107.9879 109.9047 111.0648 110.6439 106.9584 110.2223 121.2895 124.2431 114.457 118.387 120.4024 121.2106 124.2441 107.8018 127.9523 124.6512 115.4511 119.8967 121.4361 119.0408 119.5231 120.8155 119.4801 119.7044 119.4078 118.8655 121.7266 120.0568 118.5172 121.4258 106.7939 108.1756 108.0008 112.6502 112.71 108.3153 108.9339 110.6702 110.4685 106.9044 108.8973 110.8651 111.6892 111.154 111.1762 107.8614 107.8844 106.8656 109.7219 110.8195 111.0408 108.3469 108.326 108.5059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 9 6 5 5 5 4 4 4 4 9 9 19 19 4 4 7 7 19 19 2 2 2 6 6 6 12 12 17 17 11 11 17 17 11 11 11 12 12 12 5 5 14 14 5 5 13 13 8 8 20 20 8 8 21 21 1 1 1 24 24 24 25 25 1 1 1 1 1 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 9 9 15 15 15 5 6 6 6 10 10 7 7 7 7 7 7 9 9 9 9 9 9 16 16 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 17 17 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 3 6 18 24 25 10 7 9 19 13 14 2 16 2 16 2 16 1 3 1 3 1 3 26 27 28 26 27 28 13 20 13 20 14 21 14 21 29 30 31 29 30 31 11 22 11 22 12 23 12 23 10 22 10 22 10 23 10 23 32 33 34 32 33 34 32 33 3.9131 -175.6456 176.0522 -62.4498 54.5798 179.154 -88.608 150.6087 28.3723 0.2087 179.8509 -94.2991 84.5721 26.0216 -155.1071 146.0916 -35.0371 -169.6869 10.7758 71.1439 -108.3934 -46.952 133.5107 -104.1253 138.618 15.4465 77.0415 -40.2151 -163.3866 -0.08 179.9071 179.9324 -0.0805 0.0276 -179.9075 180.0151 0.08 179.4423 -60.0379 58.8778 -0.5449 119.9749 -121.1094 179.7035 -0.1682 0.0762 -179.7955 -179.7883 0.0727 -0.1279 179.7332 0.0284 179.8963 -179.9587 -0.0908 0.0754 -179.7815 -179.9896 0.1535 -179.8466 -60.239 60.4322 61.5336 -178.8587 -58.1876 -61.4068 58.2008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 232.15069999999992 AuxInfo=1/0/N:18,17,16,15,11,12,13,14,8,7,10,6,9,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.2,15.2,16.1,17.1/rA:34OO1O1N2N2CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;;s1s3s6;s5;s8;s8;s10s11;s10s12;s1;s7;s8;s15;s6;s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.211883 0.000000 2.305085 3.652314 0.000000 3.603236 3.108690 2.684096 0.000000 4.361904 4.192869 3.531591 1.248988 0.000000 2.348700 2.407982 2.429929 1.463080 2.246949 0.000000 2.972583 1.231001 3.503330 2.377209 3.252729 1.514321 0.000000 8.210868 7.435204 6.563860 4.757246 4.188303 6.194261 6.868347 0.000000 1.366811 2.893759 1.224191 2.398900 3.259387 1.510331 2.552401 6.897833 0.000000 5.598708 5.129464 4.338954 2.171605 1.404948 3.509039 4.352218 2.783356 4.371144 0.000000 7.425662 7.157213 5.644434 4.259819 3.694128 5.643365 6.571464 1.394757 6.112695 2.410603 0.000000 7.850520 6.695637 6.493328 4.260169 3.694030 5.643039 6.084991 1.394825 6.598290 2.410507 2.415945 0.000000 6.088630 6.059413 4.439812 3.029274 2.419311 4.335736 5.389300 2.415855 4.806726 1.391768 1.394899 2.789686 0.000000 6.600063 5.506418 5.478594 3.029704 2.419201 4.335248 4.783973 2.416024 5.410761 1.391721 2.789858 1.394951 2.416036 0.000000 1.431057 4.316078 2.712590 4.764307 5.530188 3.680804 4.313355 9.145553 2.367344 6.668324 8.229795 8.940524 6.935861 7.765868 0.000000 4.116879 2.386965 4.886060 3.234195 3.680760 2.573227 1.507494 7.193715 3.869408 4.738164 7.103704 6.193930 5.982314 4.867159 5.513878 0.000000 9.650060 8.785545 7.903114 6.213493 5.679640 7.662018 8.287344 1.491337 8.319466 4.274692 2.499686 2.500066 3.781530 3.781885 10.536064 8.592231 0.000000 2.398247 5.090869 4.202287 5.994693 6.703537 4.730293 5.112627 10.518851 3.663250 7.941328 9.634639 10.229078 8.306003 8.988682 1.513904 6.086305 11.938098 0.000000 2.546843 3.229375 3.106077 2.136284 2.343764 1.098728 2.142592 6.525274 2.111515 3.744692 5.952615 5.951927 4.596838 4.595931 3.897174 2.652938 8.015939 4.745983 0.000000 7.981614 7.968268 6.055869 5.077691 4.564107 6.406473 7.430489 2.161890 6.678549 3.391277 1.086707 3.405366 2.147257 3.876506 8.640007 8.063555 2.718385 10.075119 6.715970 0.000000 8.676930 7.216877 7.420310 5.078290 4.564093 6.406044 6.650250 2.162029 7.457782 3.391281 3.405452 1.086820 3.876447 2.147356 9.819766 6.590414 2.719000 11.071602 6.714999 4.311255 0.000000 5.640013 6.153715 3.902875 3.153848 2.659625 4.243234 5.499320 3.397583 4.407935 2.159308 2.149719 3.876504 1.086845 3.404110 6.325553 6.253323 4.648033 7.709276 4.455927 2.462487 4.963281 0.000000 6.586363 5.144606 5.796683 3.154643 2.659447 4.242422 4.389156 3.397686 5.516674 2.159196 3.876575 2.149757 3.404031 1.086744 7.859302 4.187484 4.648438 8.971261 4.454311 4.963239 2.462596 4.307293 0.000000 2.072084 5.105436 2.686541 4.921323 5.523488 4.017849 4.950587 8.980756 2.646709 6.589100 7.943822 8.919328 6.667185 7.803910 1.095655 6.136582 10.343227 2.147823 4.121393 8.245378 9.866239 5.921728 8.024611 0.000000 2.071994 4.224556 2.686702 4.959781 5.888153 4.035439 4.504012 9.221737 2.646599 6.902932 8.329905 9.053610 7.117494 7.952229 1.095744 5.846114 10.557146 2.147814 4.506438 8.707650 9.913310 6.539392 8.074120 1.788508 0.000000 4.003066 3.097273 5.162903 3.756064 4.017962 2.833105 2.138085 7.808847 4.027312 5.222288 7.625710 6.850199 6.424042 5.480999 5.387213 1.092789 9.242009 5.762233 2.503055 8.556096 7.292138 6.587354 4.835137 5.974945 5.899513 0.000000 4.810680 3.077207 5.188663 3.023654 3.200981 2.844150 2.139481 6.372745 4.309246 4.064577 6.420578 5.285633 5.399933 3.984049 6.230005 1.092705 7.739347 6.940541 2.885669 7.433070 5.616323 5.825921 3.202260 6.729480 6.564104 1.792992 0.000000 4.784302 2.509379 5.642540 4.119300 4.667709 3.494748 2.139627 7.901281 4.648705 5.613157 7.923006 6.826514 6.876497 5.577814 6.105459 1.093522 9.240045 6.556098 3.692408 8.901890 7.098201 7.203222 4.801261 6.849608 6.328384 1.776892 1.778497 0.000000 10.106678 8.899355 8.411326 6.590258 6.160751 8.039633 8.481197 2.145543 8.777672 4.780784 3.363396 2.654986 4.524222 4.025610 11.043562 8.713915 1.095383 12.433405 8.459826 3.702398 2.469660 5.465149 4.718766 10.944378 11.009788 9.445494 7.832653 9.250777 0.000000 9.867598 9.153943 7.949300 6.587996 6.160215 8.037893 8.739273 2.145313 8.515043 4.780294 2.656374 3.361736 4.026229 4.522854 10.630615 9.204382 1.095392 12.080006 8.459329 2.472887 3.699989 4.720016 5.463221 10.379970 10.581734 9.868211 8.427022 9.865298 1.760910 0.000000 10.259686 9.538140 8.595559 6.840963 6.141291 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0.03941 0.07141 0.19442 1.17463 0.81385 0.79930 0.31990 0.69714 0.92288 0.84293 0.14136 0.04659 0.04010 1.17436 0.81403 0.76093 0.34537 0.90291 0.92590 0.77557 -0.10229 -0.24539 0.16743 1.17452 0.81393 0.80531 0.19135 0.82041 0.88413 0.77411 0.07198 0.08932 0.14039 1.17427 0.81383 0.76981 0.32766 0.85470 0.95449 0.81991 -0.03167 -0.19971 0.18635 1.17436 0.81405 0.75351 0.52611 0.90968 0.94121 0.78286 0.08736 0.16534 0.23259 1.17435 0.81405 0.75325 0.52522 0.91358 0.93573 0.78486 0.13455 0.11878 0.23628 1.17433 0.81404 0.75316 0.53036 0.92630 0.92493 0.78868 0.13354 0.11060 0.22440 1.17433 0.81404 0.75252 0.52319 0.91551 0.93271 0.79298 0.10243 0.15212 0.22949 1.17432 0.81425 0.74958 0.57646 0.83963 0.81576 0.96780 0.03133 0.08967 0.16807 1.17416 0.81426 0.73026 0.69891 0.93484 0.89518 0.93042 0.21070 0.16855 0.21246 1.17415 0.81430 0.72578 0.71454 0.89120 0.93913 0.92573 0.15166 0.24848 0.22314 1.17418 0.81434 0.72672 0.67386 0.87489 0.93411 0.92986 0.12785 0.21710 0.21216 0.50857 0.22220 0.51971 0.23757 0.51993 0.23876 0.51613 0.23840 0.51795 0.25190 0.51771 0.25822 0.51667 0.24911 0.50840 0.24612 0.50792 0.24736 0.50775 0.23101 0.51385 0.26088 0.51370 0.25981 0.51205 0.25075 0.51152 0.27083 0.51212 0.25329 0.51284 0.26114 0.0983 0.4940 -2.9818 3.0241 -80.9792 -96.1824 -114.0808 5.1041 8.9161 -2.8298 16.1016 0.8984 -17.0000 5.1041 8.9161 -2.8298 -0.8623 11.7749 1.9469 7.6833 -45.5950 5.9539 -0.6298 -5.8231 -13.3345 9.8178 -6712.2382 -1271.5799 -346.9449 185.9248 19.6879 -33.3833 6.6125 -19.9387 2.9500 -1346.0402 -1351.1227 -303.5362 -29.6263 23.4535 9.4495 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 0 232.15069999999992 AuxInfo=1/0/N:18,17,16,15,11,12,13,14,8,7,10,6,9,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.2,15.2,16.1,17.1/rA:34OO1O1N2N2CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;;s1s3s6;s5;s8;s8;s10s11;s10s12;s1;s7;s8;s15;s6;s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.212374 0.000000 2.335509 3.520413 0.000000 3.674464 3.255475 2.843343 0.000000 4.592485 4.111732 4.067556 1.301181 0.000000 2.364495 2.465533 2.494330 1.496086 2.315398 0.000000 2.994068 1.251043 3.485019 2.482301 3.108152 1.571947 0.000000 8.636076 7.772371 7.344897 5.021511 4.279806 6.450650 7.062060 0.000000 1.396700 2.839044 1.244209 2.475883 3.574936 1.528088 2.549473 7.395859 0.000000 5.886777 5.204748 4.949729 2.306255 1.436567 3.643949 4.348224 2.846551 4.734441 0.000000 7.762464 6.896365 6.232079 4.189728 3.790144 5.681460 6.331849 1.426196 6.442124 2.441299 0.000000 8.268038 7.490121 7.339198 4.752634 3.721519 6.028007 6.610928 1.418378 7.159593 2.449018 2.443213 0.000000 6.371550 5.581586 4.930834 2.789923 2.533348 4.284251 4.987113 2.468062 5.059848 1.424021 1.403397 2.832915 0.000000 6.972321 6.295552 6.270580 3.572319 2.412457 4.725414 5.328610 2.459779 5.941623 1.416695 2.819261 1.410376 2.458854 0.000000 1.496694 4.233066 2.770082 4.922336 5.945239 3.764891 4.324361 9.802667 2.452980 7.153532 8.825232 9.549356 7.465941 8.305261 0.000000 4.133796 2.448278 4.895766 3.261596 3.292934 2.595932 1.515160 7.091230 3.875764 4.477371 6.638540 6.397948 5.407352 5.096429 5.540370 0.000000 10.120506 9.204481 8.727284 6.511742 5.796217 7.956027 8.541786 1.516596 8.857689 4.363099 2.554078 2.557578 3.851842 3.854576 11.250091 8.545581 0.000000 2.425566 4.997589 4.257135 6.098608 6.990932 4.764457 5.080782 11.041121 3.722502 8.300590 10.147359 10.658251 8.766433 9.347410 1.524671 6.053600 12.518129 0.000000 2.535239 3.258872 3.256940 2.157700 2.440875 1.107431 2.170930 6.691817 2.175167 3.859027 6.114862 6.063922 4.766866 4.688768 3.999630 2.644545 8.205255 4.762634 0.000000 8.315017 7.415992 6.557210 4.872889 4.691137 6.362950 6.999140 2.180847 6.946800 3.435751 1.096916 3.435524 2.165620 3.916170 9.258182 7.446473 2.748431 10.649339 6.907946 0.000000 9.131831 8.369632 8.342129 5.710786 4.585121 6.898409 7.435468 2.177794 8.091908 3.440304 3.438852 1.095923 3.928837 2.173025 10.449488 7.053607 2.764950 11.493382 6.818915 4.343528 0.000000 5.822600 5.061088 4.128366 2.497439 2.778221 3.938439 4.656577 3.468027 4.448512 2.175066 2.187065 3.927294 1.094587 3.442370 6.786972 5.365011 4.739965 8.160648 4.621800 2.519645 5.023191 0.000000 6.926637 6.365531 6.591110 3.871046 2.578750 4.741617 5.278211 3.459379 6.069621 2.165174 3.914184 2.190740 3.441678 1.095196 8.326260 4.796291 4.746167 9.223428 4.475325 5.011093 2.524523 4.330777 0.000000 2.119757 5.035621 2.742909 5.091000 6.089432 4.132964 5.003931 9.727496 2.733250 7.197778 8.740717 9.529466 7.435577 8.345064 1.105154 6.229909 11.134259 2.200859 4.308333 9.131777 10.432639 6.752723 8.415897 0.000000 2.117112 4.006047 2.681038 5.079266 6.232444 4.050195 4.397649 9.924223 2.673148 7.358892 8.843577 9.795745 7.505325 8.604682 1.104640 5.750150 11.341248 2.201202 4.541281 9.176002 10.750658 6.713365 8.730071 1.791328 0.000000 4.025445 3.057064 5.273756 3.933033 3.912481 2.975031 2.147615 7.876040 4.115250 5.201076 7.492798 7.066147 6.244067 5.710961 5.409656 1.107817 9.344483 5.669728 2.661792 8.344890 7.645619 6.226491 5.245095 6.127252 5.779749 0.000000 4.667696 3.248490 5.144791 2.949491 2.570031 2.718609 2.167934 6.175531 4.200770 3.638845 5.872437 5.381250 4.722311 4.079269 6.138993 1.105372 7.618879 6.764987 2.629531 6.764412 5.985821 4.880239 3.718431 6.683589 6.414718 1.777989 0.000000 4.941630 2.618817 5.634380 4.062549 4.111570 3.527921 2.161923 7.533753 4.698133 5.121321 7.093989 6.890359 5.945462 5.689906 6.253428 1.100784 8.924650 6.706724 3.720968 7.851801 7.514424 5.893138 5.428361 7.033090 6.326063 1.796911 1.816680 0.000000 10.734473 9.839081 9.504549 7.143720 6.275228 8.529090 9.090305 2.180180 9.531413 4.885408 3.476529 2.665894 4.647101 4.073491 11.927084 8.932233 1.103022 13.132024 8.662278 3.820772 2.411327 5.622361 4.777544 11.823688 12.087106 9.668179 7.938783 9.305431 0.000000 10.553146 9.343472 9.084522 6.904334 6.287543 8.361809 8.795605 2.176108 9.256421 4.869553 2.875277 3.288522 4.203870 4.499623 11.668342 8.812934 1.106457 12.960941 8.719024 2.807356 3.532342 4.978165 5.416827 11.612400 11.665259 9.691497 7.939448 9.072237 1.785934 0.000000 10.403984 9.736966 8.868873 6.901032 6.287389 8.362880 9.094771 2.176288 9.118622 4.870565 2.867855 3.295152 4.199406 4.504670 11.441034 9.232582 1.106327 12.757357 8.623168 2.792798 3.542505 4.970456 5.422885 11.223779 11.532172 10.011362 8.334663 9.683954 1.786090 1.777216 0.000000 3.398051 5.886308 4.902435 7.027095 7.977859 5.758263 6.086548 11.934263 4.583490 9.245551 10.983583 11.616661 9.620860 10.333238 2.164189 7.116475 13.390359 1.105310 5.812858 11.419822 12.475014 8.950737 10.251195 2.551223 2.551016 6.755024 7.843060 7.729979 14.040974 13.824261 13.577171 0.000000 2.677396 4.574903 4.657650 6.224358 7.092883 4.810768 4.778239 11.234513 3.979866 8.445487 10.361916 10.809954 8.962593 9.470924 2.176568 5.643012 12.728642 1.103236 4.846038 10.891317 11.630557 8.375192 9.305261 3.113429 2.546596 5.219443 6.482371 6.157818 13.325901 13.113757 13.053371 1.790674 0.000000 2.682448 5.501041 4.696697 6.236913 6.970390 4.883462 5.343739 11.064136 4.023571 8.308415 10.277381 10.572119 8.907360 9.238478 2.179581 6.133005 12.547615 1.103534 4.631088 10.857254 11.340006 8.409916 9.013746 2.549410 3.115737 5.603286 6.750618 6.883757 13.090408 13.069803 12.784863 1.790680 1.791024 0.000000 1.0001120 0.1548114 0.1450125 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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8251 LenP2D= 26250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.85D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -838.589560563384 -837.961183103423 0.628377459961 -838.568019753481 -0.606836650058 -838.927359726243 -0.359339972762 -838.939303066732 -0.011943340489 -838.997686413664 -0.058383346932 -839.000228275971 -0.002541862307 -839.000332285858 -0.000104009887 -839.000372555484 -0.000040269626 -839.000384775429 -0.000012219945 -839.000414682063 -0.000029906633 -839.000405408139 0.000009273923 -839.000416089046 -0.000010680907 -839.000416496869 -0.000000407823 -839.000416502908 -0.000000006039 -839.000416508491 -0.000000005583 -839.000416508777 -0.000000000286 -839.000416508826 -0.000000000048 -839.000416508822 0.000000000004 -839.000416509 19 8.363633570460e+02 -4.464171420050e+03 1.536013017066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.86925844e-02 1.94353641e-01 -1.17313835e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002078551 0.020958561 -0.011753934 -0.013045582 -0.003552621 0.032518823 0.008500464 -0.029303898 0.015205582 -0.025324036 0.002967281 0.037313088 0.010878824 -0.000301700 -0.038537519 -0.011671813 -0.005364481 -0.010536871 -0.003652918 0.016430946 -0.011628225 0.013913920 -0.002057510 0.006754157 0.002220640 0.022133413 -0.002719391 0.022339785 -0.002860784 -0.003341109 -0.005292925 -0.005281967 -0.002596348 -0.003001274 0.007199774 -0.001855797 -0.002514526 -0.015224447 -0.003372751 0.002063844 0.014223009 -0.001812264 -0.023801340 -0.020901965 0.006912991 -0.002044120 -0.000011975 0.002382862 0.006817095 -0.001056694 0.005571391 -0.000311830 0.008588071 -0.004557378 0.002123298 0.001493661 -0.007543963 0.002930870 -0.005144955 0.001848990 0.004406421 0.003877042 0.002105324 -0.005559855 -0.002924016 -0.000939189 -0.004071749 0.005125059 -0.001088870 0.004934425 -0.006491652 0.000518411 0.003550363 -0.003117624 0.006100712 -0.000094499 0.000397078 -0.009578397 0.007646771 0.000987915 -0.006641529 -0.000904044 0.003266781 0.003291843 0.004019187 0.004645081 0.001596978 0.002446438 -0.005681162 0.001262208 0.007790329 -0.001099290 -0.003958345 -0.003210759 -0.005140441 0.001951976 -0.003181271 0.004221048 0.003740158 -0.000978686 -0.000997538 -0.006613614 0.038537519 0.010508967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -839.035107298552 -839.035272089967 -0.000164791415 -839.035284827030 -0.000012737063 -839.035284368322 0.000000458708 -839.035284987683 -0.000000619361 -839.035285059199 -0.000000071516 -839.035285079503 -0.000000020304 -839.035285080456 -0.000000000953 -839.035285080741 -0.000000000285 -839.035285080742 -0.000000000001 -839.035285081 10 8.350636606661e+02 -4.407140358556e+03 1.508588418898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803821 -18.773217 -18.760802 -14.054487 -14.052726 -10.029005 -10.009091 -9.954937 -9.954250 -9.944357 -9.934204 -9.921342 -9.917662 -9.917133 -9.916502 -9.906302 -9.903814 -9.894805 -1.007104 -0.971653 -0.955155 -0.930340 -0.798228 -0.756934 -0.714967 -0.698690 -0.688820 -0.678913 -0.644283 -0.595067 -0.571096 -0.559538 -0.523424 -0.521277 -0.491639 -0.466937 -0.449736 -0.439561 -0.434217 -0.425454 -0.417013 -0.402547 -0.397603 -0.390886 -0.386375 -0.385424 -0.378654 -0.368182 -0.366700 -0.359791 -0.351127 -0.347440 -0.344814 -0.334458 -0.322671 -0.319148 -0.314399 -0.309724 -0.306813 -0.301141 -0.254673 -0.240277 -0.233193 -0.227518 -0.211102 -0.190983 -0.118943 -0.075223 -0.050231 -0.046172 -0.021340 0.053493 0.085027 0.088903 0.089614 0.091937 0.099785 0.103811 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1.477164 1.501842 1.653905 1.666962 1.742199 22.275291 22.371954 22.481311 22.493552 22.527493 22.561764 22.601233 22.611533 22.616782 22.638144 22.643693 22.690388 22.765438 31.416719 31.562046 41.512744 41.517033 41.541187 29.115646 29.116668 29.116846 22.045369 22.046564 15.956284 15.957171 15.959770 15.953595 15.954749 15.956713 15.954563 15.954992 15.954824 15.954465 15.954420 15.955933 15.956574 2.475868 2.611172 2.168039 2.818181 1.550474 1.671498 1.601371 1.543725 1.613795 1.518116 1.590058 1.707776 1.592969 1.512480 1.497852 1.634310 1.576059 1.366196 1.446218 1.357698 1.409190 1.214311 1.390712 1.450723 2.038444 1.409514 0.986657 1.190144 1.721733 1.368047 1.440397 1.386010 1.247777 1.442278 1.481751 1.560118 1.696740 1.567147 1.390471 1.376418 1.476964 2.083504 2.257795 1.139259 1.662378 2.357329 2.084824 1.982196 1.904764 2.126297 1.370837 2.292560 1.745131 2.246434 1.193939 1.322260 1.310448 1.356247 1.298823 1.226562 1.495542 1.344276 1.062967 1.529761 1.305679 1.235078 1.306100 1.502772 1.481110 1.242805 1.269864 1.269520 0.909799 1.256110 1.478030 1.240103 1.512803 1.594776 1.760946 1.406605 1.104227 1.446601 1.726659 1.482106 1.310693 1.766116 1.755575 1.560076 1.409163 1.363994 1.372168 1.567657 1.959540 1.990985 1.364213 1.371682 1.598874 1.827179 2.042060 2.018985 2.041723 1.805915 1.769109 2.204133 2.130362 1.985435 1.646068 1.632455 2.010130 1.845299 1.628279 2.554599 2.226464 2.262503 1.919434 2.260494 1.646991 2.245530 3.263817 2.485245 2.475635 2.247741 2.012631 2.365241 2.232039 3.327341 2.286281 2.405332 2.340569 2.468199 2.139624 2.019835 2.441167 2.282223 2.504200 2.454989 2.471069 2.633550 2.603767 2.811635 2.777620 2.842777 3.083580 2.925467 2.859159 2.767335 3.035334 3.019813 2.933356 2.843481 2.847633 2.872048 2.883511 2.809089 2.531150 2.697510 2.516846 2.594449 2.598072 2.696257 2.675074 2.673645 2.740519 2.577441 2.765936 2.741850 2.555360 2.660139 3.361400 2.754360 2.963580 3.642122 4.103874 5.114360 5.082746 5.349753 57.411745 57.411944 57.404565 57.403711 57.413604 57.407163 57.400842 57.379958 57.385534 57.395901 57.383886 57.397257 57.382035 80.094040 80.043256 105.848157 105.846642 105.841672 8.350636606661D+02 PT7085.700S 2017-04-25T20:14:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.232794 -0.147995 -0.188604 -0.027398 -0.071917 -0.347325 0.201325 0.481174 0.234543 0.330356 -0.387079 -0.390650 -0.380351 -0.389315 -0.226873 -0.769731 -0.808130 -0.685077 0.269238 0.242718 0.241308 0.245474 0.230153 0.224077 0.234226 0.245479 0.244711 0.261237 0.225276 0.226488 0.237193 0.217645 0.234592 0.226024 0.00000 -10.02901 -10.00909 -9.95494 -9.95425 -9.94436 -9.93420 -9.92134 -9.91766 -9.91713 -9.91650 -9.90630 -9.90381 -9.89480 -1.00710 -0.97165 -0.95515 -0.93034 -0.79823 -0.75693 -0.71497 -0.69869 -0.68882 -0.67891 -0.64428 -0.59507 -0.57110 -0.55954 -0.52342 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80382 -18.77322 -18.76080 -14.05449 -14.05273 -10.02901 -10.00909 -9.95494 -9.95425 -9.94436 -9.93420 -9.92134 -9.91766 -9.91713 -9.91650 -9.90630 -9.90381 -9.89480 -1.00710 -0.97165 -0.95515 -0.93034 -0.79823 -0.75693 -0.71497 -0.69869 -0.68882 -0.67891 -0.64428 -0.59507 -0.57110 -0.55954 -0.52342 -0.52128 -0.49164 -0.46694 -0.44974 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2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13242 0.85925 0.95219 0.89859 1.00004 1.18029 1.23110 0.17580 0.39641 0.44637 1.13257 0.85910 0.98339 0.85355 0.97467 1.33405 1.05105 0.30958 0.42893 0.24009 1.13255 0.85912 0.98100 0.85004 1.27633 1.07317 1.02197 0.42696 0.23773 0.34078 1.16010 0.82992 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0.93987 0.21200 0.14612 0.23812 1.17419 0.81433 0.72335 0.73394 0.87165 0.93138 0.93126 0.14552 0.23875 0.23846 1.17422 0.81437 0.72613 0.68276 0.87774 0.91908 0.92428 0.14284 0.20167 0.21202 0.50392 0.23301 0.51472 0.24961 0.51580 0.24725 0.50790 0.20486 0.51202 0.23796 0.51317 0.25996 0.51217 0.25088 0.50052 0.25210 0.50099 0.22813 0.50507 0.24117 0.51089 0.26213 0.50649 0.25684 0.50657 0.25681 0.50719 0.28045 0.50843 0.25752 0.50895 0.26393 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.272467 -0.166971 -0.199653 -0.070524 -0.095380 -0.324737 0.226689 0.445426 0.236054 0.143510 -0.324112 -0.398120 -0.277443 -0.334935 -0.219007 -0.772982 -0.802817 -0.675111 0.263068 0.235674 0.236951 0.287236 0.250017 0.226875 0.236943 0.247384 0.270876 0.253761 0.226972 0.236668 0.236620 0.212362 0.234053 0.227119 0.00000 8.68576787e-01 6.11917158e-01 -1.07794094e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2077 1.5553 -2.7399 3.8471 -73.5820 -103.0584 -110.1106 1.2523 9.8685 -2.6257 22.0017 -7.4747 -14.5270 1.2523 9.8685 -2.6257 43.9834 39.4588 -17.4369 -1.0005 -40.6782 -24.9534 22.1962 1.2950 -9.4326 -15.5268 -7072.6091 -1070.8522 -492.3542 24.2475 21.8133 -221.6353 0.8787 -32.4496 -33.9003 -1484.6763 -1496.4250 -252.1455 -66.2862 -0.4940 -39.2334 0 -839.0352851 9.987E-9 8.678E-6 16.3577186,-5.5572746,-10.800444,0.9310215,7.3370157,-1.9521284 C01 [X(C13H16N2O3)] 0.8685768 0.6119172 -1.0779409 @ -0.000024673 -0.000003567 0.000004901 -0.000003034 0.000000854 -0.000004721 -0.000001170 -0.000002456 0.000002569 0.000025821 0.000004739 0.000011640 -0.000014580 0.000007910 -0.000014371 -0.000020816 -0.000021321 -0.000022356 -0.000003902 0.000005459 0.000019389 0.000001674 0.000016771 -0.000015539 0.000015672 0.000005082 -0.000003729 0.000020144 -0.000005784 0.000011742 -0.000005913 -0.000004902 0.000003250 0.000012984 -0.000008071 0.000006339 -0.000000249 -0.000003365 -0.000003386 -0.000026395 0.000001633 -0.000003312 0.000020910 0.000009512 -0.000007973 0.000015830 -0.000006336 -0.000008655 0.000006118 0.000008456 0.000003135 -0.000001398 -0.000000144 -0.000000961 0.000001206 0.000001914 0.000002542 -0.000004010 -0.000002865 0.000004809 0.000000801 0.000000023 0.000004370 -0.000000120 -0.000000968 0.000002629 0.000001495 0.000000486 0.000000497 -0.000000878 -0.000002684 -0.000000030 -0.000002613 0.000000638 0.000001032 -0.000009197 0.000001585 0.000003783 -0.000002372 0.000001317 0.000002196 0.000000201 0.000003287 0.000002850 -0.000005125 -0.000000830 0.000000144 0.000003388 -0.000004240 0.000000740 -0.000000437 -0.000004581 -0.000000662 0.000000429 -0.000001204 -0.000000033 -0.000000471 0.000002025 -0.000000420 0.000000679 0.000001628 -0.000002409 232.15069999999992 AuxInfo=1/0/N:18,17,16,15,11,12,13,14,8,7,10,6,9,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.2,15.2,16.1,17.1/rA:34OO1O1N2N2CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;;s1s3s6;s5;s8;s8;s10s11;s10s12;s1;s7;s8;s15;s6;s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000022159 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:18,17,16,15,11,12,13,14,8,7,10,6,9,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.2,15.2,16.1,17.1/rA:34OO1O1N2N2CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;;s1s3s6;s5;s8;s8;s10s11;s10s12;s1;s7;s8;s15;s6;s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19203.inp" -scrdir="/scratch/" chk=000022159-Freq.chk nprocshared=4 mem=3GB #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 000022159 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000091 0.000022 0.062615 0.017969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.095427e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1224.4530171869 212 496 212 66 66 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 34 34 34 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 0 232.15069999999992 AuxInfo=1/0/N:18,17,16,15,11,12,13,14,8,7,10,6,9,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.2,15.2,16.1,17.1/rA:34OO1O1N2N2CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;;s1s3s6;s5;s8;s8;s10s11;s10s12;s1;s7;s8;s15;s6;s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.212373 0.000000 2.335509 3.520413 0.000000 3.674464 3.255474 2.843343 0.000000 4.592485 4.111732 4.067557 1.301181 0.000000 2.364495 2.465533 2.494330 1.496086 2.315398 0.000000 2.994068 1.251043 3.485018 2.482301 3.108152 1.571947 0.000000 8.636076 7.772371 7.344896 5.021511 4.279805 6.450650 7.062059 0.000000 1.396701 2.839043 1.244209 2.475883 3.574936 1.528088 2.549473 7.395859 0.000000 5.886776 5.204747 4.949728 2.306254 1.436566 3.643948 4.348224 2.846551 4.734440 0.000000 7.762463 6.896365 6.232079 4.189728 3.790144 5.681459 6.331848 1.426195 6.442124 2.441300 0.000000 8.268038 7.490121 7.339198 4.752634 3.721519 6.028007 6.610928 1.418378 7.159594 2.449019 2.443212 0.000000 6.371551 5.581586 4.930834 2.789923 2.533348 4.284251 4.987113 2.468062 5.059848 1.424022 1.403397 2.832915 0.000000 6.972320 6.295551 6.270579 3.572319 2.412457 4.725414 5.328609 2.459779 5.941623 1.416696 2.819260 1.410376 2.458854 0.000000 1.496694 4.233066 2.770082 4.922335 5.945239 3.764891 4.324361 9.802667 2.452980 7.153531 8.825232 9.549356 7.465941 8.305261 0.000000 4.133796 2.448278 4.895766 3.261597 3.292934 2.595933 1.515160 7.091231 3.875765 4.477371 6.638541 6.397949 5.407352 5.096429 5.540370 0.000000 10.120506 9.204481 8.727284 6.511742 5.796216 7.956027 8.541786 1.516596 8.857689 4.363100 2.554078 2.557578 3.851842 3.854577 11.250091 8.545581 0.000000 2.425565 4.997589 4.257135 6.098608 6.990932 4.764457 5.080781 11.041121 3.722501 8.300589 10.147359 10.658251 8.766433 9.347409 1.524671 6.053600 12.518128 0.000000 2.535238 3.258871 3.256940 2.157700 2.440875 1.107430 2.170930 6.691816 2.175167 3.859026 6.114862 6.063921 4.766866 4.688768 3.999630 2.644545 8.205254 4.762634 0.000000 8.315017 7.415992 6.557211 4.872889 4.691137 6.362950 6.999139 2.180847 6.946800 3.435752 1.096916 3.435524 2.165620 3.916170 9.258181 7.446474 2.748431 10.649339 6.907946 0.000000 9.131831 8.369632 8.342129 5.710786 4.585121 6.898409 7.435468 2.177793 8.091909 3.440304 3.438852 1.095923 3.928837 2.173026 10.449488 7.053607 2.764950 11.493382 6.818915 4.343528 0.000000 5.822600 5.061088 4.128366 2.497439 2.778221 3.938439 4.656577 3.468027 4.448512 2.175066 2.187065 3.927294 1.094587 3.442371 6.786972 5.365011 4.739965 8.160648 4.621800 2.519646 5.023191 0.000000 6.926637 6.365531 6.591110 3.871046 2.578749 4.741617 5.278210 3.459379 6.069621 2.165174 3.914184 2.190740 3.441679 1.095196 8.326259 4.796292 4.746168 9.223427 4.475325 5.011093 2.524523 4.330777 0.000000 2.119757 5.035620 2.742908 5.091000 6.089432 4.132964 5.003930 9.727495 2.733250 7.197778 8.740717 9.529466 7.435577 8.345064 1.105153 6.229909 11.134259 2.200859 4.308333 9.131777 10.432639 6.752723 8.415896 0.000000 2.117112 4.006046 2.681038 5.079266 6.232444 4.050195 4.397648 9.924223 2.673148 7.358891 8.843577 9.795745 7.505325 8.604682 1.104640 5.750150 11.341248 2.201202 4.541280 9.176002 10.750658 6.713365 8.730071 1.791328 0.000000 4.025444 3.057064 5.273756 3.933033 3.912481 2.975031 2.147614 7.876040 4.115250 5.201076 7.492798 7.066147 6.244068 5.710962 5.409655 1.107817 9.344483 5.669728 2.661792 8.344890 7.645620 6.226490 5.245095 6.127252 5.779748 0.000000 4.667695 3.248490 5.144790 2.949491 2.570030 2.718609 2.167933 6.175531 4.200770 3.638844 5.872437 5.381251 4.722311 4.079269 6.138993 1.105372 7.618879 6.764986 2.629531 6.764412 5.985822 4.880239 3.718431 6.683588 6.414717 1.777989 0.000000 4.941629 2.618817 5.634380 4.062549 4.111571 3.527922 2.161923 7.533753 4.698133 5.121321 7.093989 6.890359 5.945463 5.689906 6.253428 1.100784 8.924650 6.706724 3.720968 7.851802 7.514425 5.893139 5.428361 7.033090 6.326063 1.796910 1.816680 0.000000 10.734473 9.839082 9.504550 7.143720 6.275228 8.529090 9.090304 2.180181 9.531414 4.885409 3.476529 2.665895 4.647101 4.073492 11.927084 8.932233 1.103022 13.132024 8.662278 3.820772 2.411327 5.622362 4.777545 11.823688 12.087106 9.668180 7.938783 9.305432 0.000000 10.553147 9.343473 9.084522 6.904335 6.287543 8.361809 8.795605 2.176109 9.256422 4.869554 2.875277 3.288522 4.203870 4.499624 11.668342 8.812935 1.106456 12.960941 8.719024 2.807356 3.532342 4.978165 5.416827 11.612400 11.665259 9.691498 7.939449 9.072238 1.785934 0.000000 10.403984 9.736966 8.868873 6.901032 6.287389 8.362879 9.094770 2.176288 9.118622 4.870565 2.867855 3.295152 4.199406 4.504670 11.441034 9.232582 1.106327 12.757357 8.623168 2.792798 3.542505 4.970456 5.422885 11.223779 11.532172 10.011362 8.334663 9.683954 1.786090 1.777215 0.000000 3.398051 5.886307 4.902435 7.027095 7.977858 5.758263 6.086547 11.934262 4.583490 9.245550 10.983583 11.616661 9.620860 10.333238 2.164189 7.116474 13.390358 1.105310 5.812858 11.419822 12.475014 8.950737 10.251195 2.551223 2.551015 6.755023 7.843059 7.729978 14.040974 13.824261 13.577171 0.000000 2.677397 4.574902 4.657651 6.224359 7.092884 4.810769 4.778239 11.234513 3.979867 8.445486 10.361916 10.809954 8.962594 9.470925 2.176569 5.643012 12.728642 1.103236 4.846039 10.891318 11.630557 8.375193 9.305261 3.113429 2.546597 5.219442 6.482371 6.157818 13.325902 13.113758 13.053371 1.790674 0.000000 2.682448 5.501041 4.696696 6.236913 6.970391 4.883462 5.343739 11.064135 4.023572 8.308414 10.277381 10.572119 8.907360 9.238478 2.179581 6.133005 12.547615 1.103534 4.631089 10.857254 11.340006 8.409916 9.013745 2.549410 3.115736 5.603286 6.750618 6.883757 13.090408 13.069803 12.784863 1.790680 1.791024 0.000000 C13H16N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:18,17,16,15,11,12,13,14,8,7,10,6,9,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.2,15.2,16.1,17.1/rA:34OO1O1N2N2CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;;s1s3s6;s5;s8;s8;s10s11;s10s12;s1;s7;s8;s15;s6;s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0001120 0.1548114 0.1450125 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= 9870 NPrTT= 50512 LenC2= 8251 LenP2D= 26250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.85D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -838.641574619361 -838.020252734761 0.621321884601 -838.558254549751 -0.538001814991 -837.489820767250 1.068433782501 -839.008989454873 -1.519168687623 -838.992850557342 0.016138897531 -839.025232985980 -0.032382428637 -839.034547109902 -0.009314123923 -839.035191014069 -0.000643904167 -839.035229478746 -0.000038464677 -839.035236482172 -0.000007003425 -839.035274771488 -0.000038289317 -839.035273373982 0.000001397507 -839.035275110176 -0.000001736194 -839.035275131670 -0.000000021494 -839.035275159652 -0.000000027982 -839.035275163707 -0.000000004055 -839.035275163809 -0.000000000102 -839.035275163833 -0.000000000023 -839.035275163865 -0.000000000033 -839.035275164 20 8.350637225118e+02 -4.407140525932e+03 1.508588511069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736210. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 8.15D+02 1.93D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 3.00D+02 3.74D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 7.46D-01 7.77D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 2.72D-04 1.33D-03. 73 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 4.30D-08 2.06D-05. 6 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 6.92D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 1.12D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.222 -18.089 140.437 -9.701 -20.412 123.561 513.238 -32.650 252.328 -44.360 -69.355 251.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1868.400S 2017-04-25T20:22:45.000+02:00 -18.80382 -18.77322 -18.76080 -14.05448 -14.05272 -10.02901 -10.00909 -9.95494 -9.95425 -9.94435 -9.93420 -9.92134 -9.91766 -9.91713 -9.91650 -9.90630 -9.90381 -9.89480 -1.00710 -0.97165 -0.95515 -0.93034 -0.79823 -0.75693 -0.71497 -0.69869 -0.68882 -0.67891 -0.64428 -0.59507 -0.57110 -0.55954 -0.52342 -0.52128 -0.49164 -0.46694 -0.44973 -0.43956 -0.43422 -0.42545 -0.41701 -0.40255 -0.39760 -0.39088 -0.38637 -0.38542 -0.37866 -0.36818 -0.36670 -0.35979 -0.35113 -0.34744 -0.34481 -0.33446 -0.32267 -0.31915 -0.31440 -0.30972 -0.30681 -0.30114 -0.25467 -0.24027 -0.23319 -0.22752 -0.21110 -0.19098 -0.11894 -0.07522 -0.05023 -0.04617 -0.02134 0.05349 0.08503 0.08890 0.08961 0.09194 0.09979 0.10381 0.12049 0.12301 0.12952 0.13480 0.13992 0.14390 0.14549 0.15157 0.15536 0.16252 0.16441 0.16892 0.17059 0.17830 0.18344 0.19075 0.19709 0.20321 0.20633 0.21573 0.22630 0.23740 0.24030 0.25390 0.25538 0.26027 0.27003 0.27128 0.28128 0.28524 0.28785 0.29520 0.30364 0.30626 0.32462 0.32971 0.33674 0.34510 0.34858 0.35634 0.35908 0.36211 0.37562 0.38162 0.38669 0.39191 0.39977 0.40717 0.41593 0.41826 0.42201 0.42870 0.43203 0.45073 0.46089 0.47328 0.48834 0.48994 0.50396 0.51040 0.52273 0.54586 0.57874 0.59506 0.60494 0.61672 0.62097 0.62518 0.64508 0.65688 0.67688 0.69186 0.72410 0.74542 0.75092 0.75965 0.79661 0.81505 0.83717 0.85798 0.86819 0.87565 0.88702 0.90933 0.91960 0.93596 0.93994 0.95717 0.97699 0.98324 0.98568 1.01746 1.03235 1.04258 1.05439 1.06201 1.06713 1.07708 1.08223 1.08878 1.10003 1.12903 1.16699 1.18140 1.21301 1.21452 1.26184 1.26534 1.31647 1.33044 1.44295 1.47716 1.50184 1.65391 1.66696 1.74219 22.27529 22.37196 22.48131 22.49355 22.52750 22.56177 22.60124 22.61153 22.61678 22.63815 22.64370 22.69039 22.76544 31.41672 31.56205 41.51274 41.51703 41.54119 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.272478 -0.166991 -0.199644 -0.070509 -0.095421 -0.324907 0.226802 0.445414 0.236108 0.143578 -0.324170 -0.398068 -0.277379 -0.335013 -0.218977 -0.773038 -0.802792 -0.675123 0.263099 0.235695 0.236935 0.287212 0.250037 0.226874 0.236929 0.247388 0.270881 0.253767 0.226969 0.236664 0.236613 0.212366 0.234056 0.227121 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 O O O N N C C C C C C C C C C C C C -0.272478 -0.166991 -0.199644 -0.070509 -0.095421 -0.061807 0.226802 0.445414 0.236108 0.143578 -0.088475 -0.161133 0.009833 -0.084975 0.244827 -0.001003 -0.102547 -0.001580 0.00000 8.80166181e-01 5.24998224e-01 -1.11372231e+00 3.03221833e+02 -1.80886029e+01 1.40437427e+02 -9.70081801e+00 -2.04120367e+01 1.23561136e+02 -3.2732 -0.0002 0.0005 0.0007 3.0364 5.2239 24.0312 26.0485 40.6991 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8586 25.8583 40.6860 50.8586 55.0081 62.1503 69.6132 83.0158 91.3431 131.8011 166.0492 173.7662 192.9715 219.0438 244.5254 256.5186 272.8065 322.3685 332.0749 354.2203 371.3076 415.2723 416.2884 458.8264 506.3251 517.2603 555.3094 619.1641 626.9010 645.7311 721.5007 733.0591 765.8362 800.9000 817.8367 823.2966 839.8332 851.9688 856.4497 936.4134 960.6853 972.5308 985.0729 992.6451 998.0519 1006.0685 1022.5008 1040.2765 1046.4927 1107.1949 1115.6376 1117.5995 1136.6599 1149.3601 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