Gaussian 09 GINC-KIMIK2020 CBGUSER 000211422 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 246.20199999999988 0 1 AuxInfo=1/0/N:15,9,20,18,19,14,13,16,17,12,11,8,10,5,4,7,6,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37NN2N2C3C3C3C3CCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3s5;s1;s8;s7;s4;s5;s11;s12s13;s9;s10;s10;s16;s17;s18s19;s8;s8;s1;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27300.inp" -scrdir="/scratch/" chk=000211422.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211422 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 4 4 4 5 5 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 6 8 23 3 6 7 5 6 11 7 12 10 9 21 22 15 24 25 16 17 13 26 14 27 14 28 29 30 31 32 18 33 19 34 20 35 20 36 37 1.3754 1.4871 1.0116 1.3087 1.3816 1.3425 1.4174 1.4582 1.4233 1.4464 1.4259 1.4811 1.5346 1.1149 1.1183 1.5256 1.1091 1.108 1.4028 1.4028 1.3762 1.089 1.375 1.0919 1.422 1.0889 1.0902 1.0969 1.0975 1.0966 1.3974 1.0887 1.3974 1.0887 1.3988 1.0886 1.3988 1.0886 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 6 8 3 2 5 5 6 4 4 7 1 1 2 3 3 5 1 1 1 9 9 21 8 8 8 15 15 24 7 7 16 4 4 13 5 5 14 11 11 14 12 12 13 9 9 9 30 30 31 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 8 23 23 6 7 6 11 11 7 12 12 2 4 4 5 10 10 9 21 22 21 22 22 15 24 25 24 25 25 16 17 17 13 26 26 14 27 27 14 28 28 13 29 29 30 31 32 31 32 32 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 121.593 120.0126 118.2024 121.2834 122.3628 116.6234 119.3101 124.0665 117.7831 119.3291 122.8878 118.0383 121.3424 120.6168 121.3285 117.8021 120.8694 110.1113 109.3838 109.2801 111.265 110.8506 105.8469 110.4728 110.1423 110.6102 109.7039 109.6471 106.1729 119.872 119.8821 120.2448 120.3892 119.4689 120.1419 120.2481 118.6088 121.143 120.2797 120.7912 118.9291 120.4439 120.6921 118.864 111.8695 111.7504 111.1202 107.2836 107.329 107.2338 119.6718 119.9145 120.4101 119.6718 119.9151 120.4094 120.2072 119.8117 119.9804 120.2071 119.8112 119.981 119.9955 120.0014 120.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 8 8 23 23 6 6 6 23 23 23 6 3 3 2 2 6 6 11 11 5 5 11 11 5 5 6 6 4 4 12 12 4 4 7 7 3 3 5 5 1 1 1 21 21 21 22 22 22 8 8 8 24 24 24 25 25 25 7 7 17 17 7 7 16 16 4 4 26 26 5 5 27 27 11 11 28 28 10 10 33 33 10 10 34 34 16 16 35 35 17 17 36 36 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 8 8 8 8 8 8 3 6 6 7 7 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 10 10 10 10 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 4 2 4 9 21 22 9 21 22 7 1 4 5 10 7 12 7 12 1 2 1 2 13 26 13 26 3 10 3 10 14 27 14 27 16 17 16 17 15 24 25 15 24 25 15 24 25 30 31 32 30 31 32 30 31 32 18 33 18 33 19 34 19 34 14 28 14 28 13 29 13 29 12 29 12 29 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 37 -1.401 179.1613 -176.2731 4.2891 164.5402 -72.8935 42.5582 -20.4979 102.0683 -142.48 -0.3761 -178.8871 0.5549 0.0475 -179.8925 0.0835 -179.9473 -179.989 -0.0198 179.0269 -0.3964 -0.8967 179.6799 0.0248 -179.9209 179.9465 0.0008 0.0918 -179.97 -179.8763 0.0619 0.0049 -179.9979 179.9724 -0.0303 -90.3283 90.0415 89.7314 -89.8988 179.9676 -58.6818 58.3773 58.5162 179.8668 -63.0741 -58.986 62.3646 179.4237 -60.3604 59.9587 179.6985 178.0295 -61.6513 58.0884 61.7976 -177.8832 -58.1435 -179.2188 1.4671 0.41 -178.9041 179.2186 -1.4736 -0.4102 178.8976 -0.0146 -179.9975 179.9308 -0.0522 0.0056 179.998 -179.9916 0.0008 -0.0008 -179.9933 179.9825 -0.01 -0.0707 -179.7675 179.24 -0.4569 0.0712 179.767 -179.2332 0.4627 -0.2668 -179.9028 179.4295 -0.2065 0.2666 179.9025 -179.4287 0.2072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10280 LenP2D= 32891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.43D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00253 0.00445 0.00597 0.00747 0.01321 0.01638 0.01683 0.01738 0.01814 0.01856 0.01932 0.01951 0.01979 0.02016 0.02082 0.02089 0.02099 0.02102 0.02107 0.02113 0.02117 0.02124 0.02147 0.02157 0.02237 0.02299 0.03025 0.03644 0.04269 0.04864 0.05270 0.05528 0.05570 0.08164 0.09101 0.12092 0.12644 0.15083 0.15654 0.15849 0.15990 0.15997 0.15999 0.16001 0.16002 0.16010 0.16019 0.16062 0.16075 0.16125 0.18469 0.21019 0.21856 0.22004 0.22019 0.22051 0.22210 0.22618 0.23240 0.24385 0.24658 0.25055 0.25241 0.27140 0.29243 0.29796 0.30807 0.31699 0.31906 0.32176 0.32710 0.32809 0.33605 0.33988 0.34044 0.34228 0.34692 0.34798 0.34887 0.34941 0.34951 0.34972 0.34976 0.35032 0.35379 0.35711 0.37875 0.38784 0.39515 0.41346 0.41621 0.41844 0.43430 0.43854 0.45302 0.45752 0.45864 0.46069 0.47340 0.48121 0.48689 0.50970 0.53135 0.54976 RFO step: Lambda=-3.47928388D-08. 1 2 3 0.00106958 0.00000119 0.00000000 0.00000090 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.60232 2.78636 1.92494 2.61348 2.59077 2.57129 2.72433 2.75569 2.69708 2.75026 2.70567 2.81757 2.91150 2.09675 2.08796 2.91655 2.09378 2.09874 2.68796 2.68644 2.64613 2.07193 2.64443 2.06594 2.69284 2.06982 2.06999 2.08970 2.08924 2.08720 2.66889 2.07068 2.66497 2.06781 2.67191 2.07113 2.67453 2.07095 2.07086 2.14393 2.08500 2.05201 2.08826 2.11871 2.03621 2.08684 2.15909 2.05232 2.06781 2.16175 2.02117 2.12319 2.13861 2.12349 1.99775 2.16192 1.93004 1.92129 1.89208 1.92686 1.94050 1.85129 1.94874 1.90813 1.91393 1.91690 1.90720 1.86715 2.13068 2.08211 2.06898 2.10737 2.10739 2.06833 2.11067 2.07875 2.09348 2.09223 2.09680 2.09395 2.10015 2.09336 2.08962 1.93810 1.93677 1.94080 1.87994 1.88336 1.88239 2.10600 2.09197 2.08428 2.10707 2.06586 2.11018 2.09938 2.08821 2.09552 2.09976 2.08921 2.09422 2.08490 2.09850 2.09974 -0.01479 3.10497 -3.08263 0.03713 2.91232 -1.23703 0.78082 -0.30171 1.83212 -2.43321 -0.05063 -3.04375 0.11989 -0.06697 3.08267 -0.04527 3.04367 -3.13954 -0.05060 3.09621 -0.06870 -0.09486 3.02342 0.01819 -3.13857 -3.07256 0.05386 0.11322 -3.03720 -2.97263 0.16013 0.04534 -3.07055 3.13073 0.01484 -2.40396 0.67972 0.74589 -2.45362 3.10713 -1.05132 0.99066 0.97656 3.10130 -1.13990 -1.07322 1.05152 3.09350 -1.04780 1.04263 3.13795 3.11572 -1.07703 1.01828 1.07256 -3.12019 -1.02488 3.10400 0.00903 0.01991 -3.07506 -3.10893 0.01909 -0.02320 3.10483 0.02084 3.14116 -3.10592 0.01441 -0.00700 -3.13761 3.10868 -0.02194 -0.02674 3.10390 3.13608 -0.01646 -0.00163 -3.12986 3.09355 -0.03469 0.00823 -3.13555 -3.11946 0.01995 -0.01371 3.13862 3.11447 -0.01639 0.01045 3.14129 -3.12896 0.00189 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 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0.00007 -0.00001 0.00003 0.00001 -0.00004 -0.00013 -0.00013 0.00002 0.00003 0.00012 0.00009 0.00014 -0.00014 -0.00005 -0.00008 0.00001 0.00013 0.00011 -0.00004 -0.00007 0.00000 -0.00003 0.00003 -0.00001 0.00006 -0.00005 -0.00001 0.00005 -0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00007 0.00001 -0.00006 0.00011 0.00004 -0.00003 -0.00002 0.00003 -0.00011 0.00008 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00126 0.00074 -0.00054 -0.00106 -0.00090 -0.00104 -0.00098 0.00087 0.00074 0.00079 0.00012 -0.00083 -0.00031 0.00019 0.00006 0.00012 0.00030 -0.00002 0.00017 0.00074 0.00018 0.00088 0.00032 -0.00014 -0.00021 -0.00028 -0.00036 -0.00030 -0.00016 -0.00050 -0.00035 -0.00008 -0.00001 0.00011 0.00019 -0.00033 -0.00021 -0.00046 -0.00034 0.00135 0.00124 0.00128 0.00158 0.00147 0.00151 0.00136 0.00126 0.00130 0.00113 0.00116 0.00124 0.00128 0.00130 0.00139 0.00117 0.00119 0.00127 0.00004 0.00017 -0.00009 0.00005 -0.00004 -0.00011 0.00008 0.00002 0.00002 -0.00001 0.00009 0.00006 -0.00004 0.00003 -0.00011 -0.00004 0.00007 0.00000 0.00010 0.00003 0.00002 0.00007 -0.00011 -0.00007 -0.00002 -0.00007 0.00005 0.00000 0.00004 0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00001 0.00004 2.60228 2.78644 1.92493 2.61351 2.59085 2.57132 2.72430 2.75569 2.69711 2.75022 2.70563 2.81745 2.91157 2.09669 2.08797 2.91651 2.09380 2.09870 2.68795 2.68651 2.64609 2.07191 2.64440 2.06594 2.69282 2.06981 2.06999 2.08970 2.08920 2.08719 2.66886 2.07070 2.66489 2.06782 2.67187 2.07112 2.67455 2.07094 2.07085 2.14403 2.08505 2.05197 2.08824 2.11872 2.03625 2.08684 2.15906 2.05232 2.06782 2.16176 2.02110 2.12325 2.13861 2.12352 1.99776 2.16188 1.92991 1.92116 1.89210 1.92690 1.94062 1.85138 1.94887 1.90798 1.91388 1.91682 1.90721 1.86728 2.13080 2.08207 2.06891 2.10737 2.10736 2.06836 2.11067 2.07880 2.09343 2.09222 2.09686 2.09391 2.10018 2.09334 2.08961 1.93813 1.93676 1.94074 1.87995 1.88330 1.88249 2.10605 2.09194 2.08426 2.10711 2.06574 2.11026 2.09939 2.08821 2.09551 2.09977 2.08922 2.09419 2.08488 2.09851 2.09975 -0.01353 3.10571 -3.08317 0.03607 2.91141 -1.23807 0.77984 -0.30084 1.83286 -2.43242 -0.05051 -3.04458 0.11958 -0.06678 3.08273 -0.04515 3.04396 -3.13955 -0.05044 3.09695 -0.06852 -0.09398 3.02374 0.01806 -3.13879 -3.07284 0.05350 0.11291 -3.03736 -2.97313 0.15978 0.04527 -3.07055 3.13084 0.01503 -2.40429 0.67951 0.74542 -2.45396 3.10847 -1.05008 0.99194 0.97814 3.10277 -1.13839 -1.07186 1.05277 3.09480 -1.04667 1.04379 3.13919 3.11700 -1.07573 1.01967 1.07373 -3.11900 -1.02360 3.10404 0.00920 0.01982 -3.07501 -3.10897 0.01899 -0.02312 3.10484 0.02086 3.14115 -3.10582 0.01447 -0.00703 -3.13758 3.10857 -0.02198 -0.02667 3.10390 3.13618 -0.01643 -0.00160 -3.12980 3.09343 -0.03476 0.00821 -3.13562 -3.11941 0.01995 -0.01367 3.13863 3.11447 -0.01642 0.01040 3.14128 -3.12895 0.00193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.007246 0.001070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.082373e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 4 4 4 5 5 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 6 8 23 3 6 7 5 6 11 7 12 10 9 21 22 15 24 25 16 17 13 26 14 27 14 28 29 30 31 32 18 33 19 34 20 35 20 36 37 1.3771 1.4745 1.0186 1.383 1.371 1.3607 1.4417 1.4582 1.4272 1.4554 1.4318 1.491 1.5407 1.1096 1.1049 1.5434 1.108 1.1106 1.4224 1.4216 1.4003 1.0964 1.3994 1.0932 1.425 1.0953 1.0954 1.1058 1.1056 1.1045 1.4123 1.0958 1.4102 1.0942 1.4139 1.096 1.4153 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 6 8 3 2 5 5 6 4 4 7 1 1 2 3 3 5 1 1 1 9 9 21 8 8 8 15 15 24 7 7 16 4 4 13 5 5 14 11 11 14 12 12 13 9 9 9 30 30 31 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 8 23 23 6 7 6 11 11 7 12 12 2 4 4 5 10 10 9 21 22 21 22 22 15 24 25 24 25 25 16 17 17 13 26 26 14 27 27 14 28 28 13 29 29 30 31 32 31 32 32 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 122.8382 119.4615 117.5717 119.6487 121.3933 116.6662 119.5672 123.7067 117.5891 118.4769 123.8594 115.8044 121.6496 122.5336 121.667 114.4624 123.8689 110.5834 110.0815 108.4083 110.4012 111.1823 106.071 111.6543 109.3276 109.66 109.8303 109.2747 106.98 122.0791 119.2961 118.5439 120.7436 120.7444 118.5064 120.9327 119.1035 119.9474 119.8762 120.138 119.9746 120.3299 119.9406 119.7265 111.0451 110.969 111.1998 107.7126 107.9087 107.8528 120.6652 119.861 119.4204 120.7264 118.3648 120.9041 120.2856 119.6457 120.0642 120.3073 119.7028 119.9899 119.4559 120.235 120.3063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 8 23 23 6 6 6 23 23 23 6 3 3 2 2 6 6 11 11 5 5 11 11 5 5 6 6 4 4 12 12 4 4 7 7 3 3 5 5 1 1 1 21 21 21 22 22 22 8 8 8 24 24 24 25 25 25 7 7 17 17 7 7 16 16 4 4 26 26 5 5 27 27 11 11 28 28 10 10 33 33 10 10 34 34 16 16 35 35 17 17 36 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 8 8 8 8 8 8 3 6 6 7 7 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 10 10 10 10 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 2 4 2 4 9 21 22 9 21 22 7 1 4 5 10 7 12 7 12 1 2 1 2 13 26 13 26 3 10 3 10 14 27 14 27 16 17 16 17 15 24 25 15 24 25 15 24 25 30 31 32 30 31 32 30 31 32 18 33 18 33 19 34 19 34 14 28 14 28 13 29 13 29 12 29 12 29 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 -0.8473 177.9017 -176.6215 2.1274 166.8635 -70.8768 44.7378 -17.287 104.9727 -139.4128 -2.9009 -174.3938 6.8694 -3.8374 176.624 -2.5936 174.3892 -179.8822 -2.8994 177.3998 -3.9361 -5.4351 173.2289 1.0424 -179.8269 -176.0448 3.0859 6.4868 -174.019 -170.3193 9.175 2.5981 -175.9293 179.3777 0.8503 -137.7367 38.9449 42.7362 -140.5822 178.0253 -60.2362 56.7607 55.953 177.6916 -65.3116 -61.491 60.2475 177.2444 -60.0346 59.7384 179.7911 178.5176 -61.7094 58.3433 61.4533 -178.7737 -58.721 177.8463 0.5176 1.1407 -176.188 -178.1288 1.0941 -1.3294 177.8934 1.1939 179.9753 -177.9559 0.8255 -0.4009 -179.772 178.1142 -1.2569 -1.5323 177.8402 179.6843 -0.9432 -0.0931 -179.3279 177.2472 -1.9876 0.4713 -179.6538 -178.7317 1.1433 -0.7856 179.8296 178.4459 -0.9388 0.5985 179.9828 -179.2761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.20199999999988 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0.17612 1.17437 0.81397 0.75441 0.53468 0.92281 0.76485 0.93734 0.06561 0.23268 0.18679 1.17439 0.81412 0.75566 0.50945 0.92180 0.76080 0.93881 0.01990 0.23626 0.09794 1.17439 0.81412 0.75568 0.50942 0.92321 0.76070 0.93748 0.03297 0.23570 0.08536 1.17439 0.81414 0.75525 0.52271 0.93897 0.76412 0.91775 0.14670 0.24235 -0.03091 0.51026 0.26867 0.50354 0.25330 0.50210 0.19491 0.51225 0.27180 0.51456 0.29087 0.52267 0.27381 0.51408 0.22404 0.51863 0.24652 0.51785 0.24623 0.51357 0.26873 0.51300 0.26571 0.51432 0.26316 0.51823 0.23189 0.51822 0.23183 0.51968 0.25036 0.51967 0.25038 0.51976 0.24910 2.2951 -4.5412 -0.0125 5.0882 -88.8535 -117.9906 -114.6924 -2.3134 -0.8248 0.8055 18.3254 -10.8118 -7.5136 -2.3134 -0.8248 0.8055 -8.9963 -72.3572 8.4375 2.1852 10.6040 -0.2678 -33.4155 13.5767 3.6976 1.4174 -6882.7152 -1953.1228 -373.2880 -182.3243 16.3202 -63.4269 -10.6522 20.2993 -17.5711 -1597.0017 -1281.7795 -445.2009 1.4910 6.1374 -47.5863 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 0 246.20199999999988 AuxInfo=1/0/N:15,9,20,18,19,14,13,16,17,12,11,8,10,5,4,7,6,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37NN2N2C3C3C3C3CCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3s5;s1;s8;s7;s4;s5;s11;s12s13;s9;s10;s10;s16;s17;s18s19;s8;s8;s1;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328003 0.000000 3.604768 1.382997 0.000000 2.475943 2.481211 2.843222 0.000000 3.748076 2.846872 2.459418 1.441652 0.000000 1.377088 1.370976 2.380786 1.458249 2.468163 0.000000 4.143125 2.392610 1.360666 2.477880 1.455373 2.770779 0.000000 1.474478 2.773500 4.151357 3.847576 4.971260 2.504514 5.041034 0.000000 2.478950 4.269265 5.639134 4.935487 6.207462 3.781934 6.448572 1.540701 0.000000 5.618844 3.703539 2.398886 3.877823 2.599955 4.253156 1.490992 6.438334 7.869608 0.000000 2.975012 3.794312 4.269319 1.427233 2.479102 2.544296 3.789368 4.446882 5.186833 5.074379 0.000000 4.940666 4.272381 3.778226 2.469156 1.431780 3.777324 2.547564 6.266516 7.403488 3.090509 2.829350 0.000000 4.373483 4.934139 5.120596 2.457849 2.854954 3.814307 4.308968 5.844939 6.559246 5.321737 1.400271 2.450059 0.000000 5.189494 5.122873 4.918250 2.839826 2.463341 4.294444 3.817836 6.628409 7.552932 4.487664 2.445253 1.399371 1.424992 0.000000 3.851011 5.215440 6.552603 6.318869 7.502740 5.038177 7.544553 2.551600 1.543373 8.893937 6.687180 8.771845 8.070574 9.017633 0.000000 6.513186 4.828119 3.618182 4.539852 3.181454 5.171183 2.549308 7.450755 8.791405 1.422409 5.525613 3.176743 5.499948 4.468443 9.895053 0.000000 6.390792 4.230749 2.871476 4.947384 3.781305 5.071609 2.513634 6.992987 8.499578 1.421605 6.210590 4.309952 6.526850 5.698582 9.356473 2.444721 0.000000 7.882353 6.071476 4.774326 5.940975 4.560538 6.534872 3.840677 8.753050 10.122076 2.463134 6.906978 4.407339 6.783923 5.638621 11.165017 1.412315 2.822318 0.000000 7.780119 5.607355 4.235937 6.255696 4.995107 6.454858 3.815512 8.366015 9.868809 2.461384 7.463637 5.279786 7.637051 6.652592 10.690185 2.822216 1.410243 2.443425 0.000000 8.445099 6.406068 5.030577 6.681487 5.317397 7.090558 4.341015 9.165819 10.615731 2.850826 7.770256 5.324760 7.753603 6.631301 11.534816 2.451100 2.450772 1.413913 1.415300 0.000000 2.128065 2.918730 4.240203 4.240114 5.259108 2.899335 5.218731 1.109552 2.190135 6.570850 4.902301 6.554101 6.262297 6.976040 2.775562 7.722279 6.937696 8.978468 8.312405 9.246361 0.000000 2.103286 2.543937 3.808851 4.120649 5.037174 2.705578 4.846389 1.104899 2.196539 6.129206 4.949694 6.412771 6.321284 6.949961 2.829434 7.121821 6.624785 8.359640 7.940218 8.729848 1.769366 0.000000 1.018637 3.258932 4.444520 2.667215 4.085876 2.076981 4.769926 2.145249 2.568442 6.255186 2.634530 5.073675 3.997442 5.042076 4.081611 7.036405 7.133713 8.436261 8.515841 9.099985 2.793229 2.935744 0.000000 2.729484 4.571035 5.872842 4.987072 6.262086 3.972692 6.576970 2.175168 1.107982 7.976437 5.143917 7.404259 6.469373 7.492754 2.183994 8.751417 8.737588 10.089539 10.076773 10.698978 3.100132 2.531027 2.673130 0.000000 2.708272 4.779188 6.149799 5.035333 6.398742 4.073051 6.829871 2.181414 1.110605 8.298337 5.028814 7.474695 6.339030 7.452336 2.178777 9.218548 8.964823 10.583314 10.361749 11.107545 2.561630 3.108125 2.446246 1.783196 0.000000 2.697576 4.172568 4.926292 2.199785 3.479746 2.810642 4.675236 4.092137 4.541291 6.040754 1.096417 3.925343 2.151357 3.430628 6.069159 6.551001 7.127900 7.946449 8.425846 8.791326 4.604533 4.759445 2.016127 4.475426 4.230995 0.000000 5.892270 4.903000 4.129696 3.458391 2.183544 4.645075 2.785982 7.148145 8.361742 2.760922 3.921960 1.093248 3.440903 2.163529 9.680646 2.569594 3.888583 3.595010 4.627350 4.510684 7.380713 7.204509 6.107321 8.378244 8.482259 5.017652 0.000000 5.045874 5.911417 6.189334 3.450675 3.950215 4.707401 5.404215 6.495769 7.011785 6.395291 2.168078 3.439107 1.095304 2.188582 8.542164 6.499749 7.601078 7.743034 8.684922 8.752335 6.933681 7.067445 4.482235 6.874913 6.657376 2.473570 4.341366 0.000000 6.264462 6.189025 5.893571 3.934985 3.454604 5.388835 4.708752 7.710672 8.598743 5.145477 3.434123 2.165234 2.185976 1.095394 10.077465 4.913436 6.316715 5.906961 7.113433 6.938103 8.045688 8.044200 6.063384 8.516913 8.451031 4.326844 2.491928 2.515435 0.000000 4.167414 5.339682 6.657529 6.588980 7.727236 5.276753 7.706064 2.816815 2.197860 9.035866 7.008721 9.005249 8.386069 9.292203 1.105819 10.144348 9.365877 11.388807 10.700758 11.649374 2.584203 3.198870 4.463157 3.109277 2.540224 6.427427 9.883158 8.880339 10.350127 0.000000 4.184835 5.156564 6.404992 6.556908 7.618989 5.203408 7.486315 2.813202 2.196714 8.744385 7.097264 8.952015 8.490942 9.330412 1.105577 9.725355 9.151131 10.934772 10.427411 11.263246 3.119457 2.640956 4.595826 2.547719 3.105603 6.596445 9.799017 9.050789 10.410000 1.785791 0.000000 4.669861 6.236325 7.583583 7.132868 8.383980 5.938277 8.521947 3.516636 2.198816 9.893797 7.342532 9.599962 8.691887 9.735177 1.104498 10.844436 10.411582 12.134968 11.749266 12.558216 3.798796 3.839983 4.712694 2.529088 2.524224 6.610842 10.548756 9.056286 10.769367 1.787148 1.786318 0.000000 6.303717 4.943436 3.935036 4.225724 2.966319 5.030110 2.777551 7.359350 8.586576 2.185404 5.028330 2.777053 4.894746 3.891874 9.783927 1.095756 3.440754 2.171560 3.917029 3.438676 7.764302 7.077932 6.706641 8.431088 8.980143 6.045078 2.319897 5.834373 4.306750 10.130846 9.651447 10.668548 0.000000 6.052780 3.828671 2.600772 4.942584 3.997149 4.820648 2.692352 6.493125 8.028866 2.167113 6.258934 4.743059 6.742867 6.081479 8.777398 3.429774 1.094239 3.916246 2.184324 3.447520 6.291703 6.147242 6.860565 8.388496 8.488877 7.080121 4.501750 7.818100 6.791862 8.681744 8.585704 9.857714 4.336872 0.000000 8.636138 6.959164 5.715757 6.614253 5.253600 7.315223 4.720771 9.566812 10.876517 3.452066 7.451268 4.906591 7.187404 5.988770 11.964132 2.174193 3.918156 1.095994 3.438816 2.180137 9.869067 9.170394 9.123458 10.759422 11.332759 8.496255 4.051306 8.069730 6.108632 12.251773 11.726956 12.899256 2.492903 5.011916 0.000000 8.472433 6.231621 4.906669 7.112173 5.914539 7.190054 4.685559 8.933730 10.458676 3.450552 8.351167 6.250957 8.573632 7.614831 11.171326 3.918095 2.172867 3.438104 1.095898 2.180508 8.773309 8.487048 9.256128 10.743101 10.965672 9.281568 5.609620 9.622710 8.073872 11.098329 10.880372 12.252945 5.012779 2.515370 4.347162 0.000000 9.535712 7.474804 6.095381 7.768127 6.392557 8.183944 5.436810 10.232786 11.685367 3.946675 8.831982 6.316080 8.755031 7.579155 12.575286 3.444501 3.444316 2.181852 2.183865 1.095853 10.300331 9.767724 10.194553 11.762532 12.192930 9.863422 5.435796 9.727954 7.795225 12.681992 12.271395 13.603454 4.342728 4.355930 2.514836 2.516075 0.000000 0.5805037 0.1785065 0.1407250 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= 225 225 225 225 225 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10242 LenP2D= 32708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.89D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 225 225 225 225 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -820.830556878895 -820.922895299555 -0.092338420660 -821.080736604280 -0.157841304725 -821.080727214670 0.000009389610 -821.117620741263 -0.036893526592 -821.123148223178 -0.005527481915 -821.123642416967 -0.000494193789 -821.123678726427 -0.000036309460 -821.123684661104 -0.000005934676 -821.123793833060 -0.000109171956 -821.123793786535 0.000000046525 -821.123794138129 -0.000000351594 -821.123794320251 -0.000000182122 -821.123794346633 -0.000000026382 -821.123794347695 -0.000000001062 -821.123794347742 -0.000000000047 -821.123794347798 -0.000000000056 -821.123794347800 -0.000000000002 -821.123794348 18 8.176326854241e+02 -4.707081634156e+03 1.668962436423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.02947790e-01 -1.78663812e+00 -4.90866970e-03 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004889993 0.019787207 0.000972535 0.069014796 -0.005712244 -0.002616436 -0.050414829 0.019328236 0.001717001 0.015693574 0.003450578 -0.000472373 -0.012483277 0.008437487 0.000121491 -0.007706719 -0.006707356 0.000629924 0.000372400 -0.014928931 0.000222012 -0.006710385 -0.002150965 0.001769061 -0.001731738 -0.003118420 0.001514653 0.010268586 -0.000137016 -0.000315118 0.010246002 0.012427275 -0.000417995 -0.009678935 0.012091214 0.000201091 -0.005630291 -0.014433048 0.000202884 0.002062230 -0.015393771 0.000093765 0.006482470 0.003007486 0.000665907 0.001887953 -0.000712420 0.004144014 0.001508330 -0.000675535 -0.004316969 -0.005195695 0.001252162 0.009737563 -0.005940808 0.001173261 -0.009331493 -0.009914719 0.001605100 0.000314583 0.001462980 -0.000998223 0.003055111 0.001403200 -0.007615176 -0.004810832 0.002917969 -0.004779287 -0.000345210 -0.001892595 0.000745996 -0.000278599 -0.000334397 -0.000650406 -0.001999783 0.004608092 -0.003313966 -0.000003483 -0.001708245 -0.000113330 0.000042478 0.002562093 -0.003832831 -0.000053003 -0.002736472 -0.002499098 0.000117240 -0.000777913 0.001598676 -0.005631152 -0.002782904 0.002967106 0.003636962 0.005453656 -0.000998927 0.001256390 0.002786879 -0.000537865 0.003454016 0.002553862 -0.000594254 -0.003629446 -0.002534629 0.000584718 0.004382843 -0.002813852 0.000521842 -0.004204831 -0.005406676 0.000924720 0.000175200 0.069014796 0.009942039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.137297915601 -821.137325771570 -0.000027855969 -821.137325715392 0.000000056179 -821.137325878898 -0.000000163506 -821.137325921717 -0.000000042819 -821.137325926562 -0.000000004845 -821.137325926818 -0.000000000256 -821.137325926836 -0.000000000018 -821.137325926870 -0.000000000034 -821.137325927 9 8.169030255602e+02 -4.682146055757e+03 1.656919676021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.026773 -14.014696 -14.005734 -9.978057 -9.936600 -9.936195 -9.934197 -9.928779 -9.928594 -9.925316 -9.922860 -9.919864 -9.912452 -9.906487 -9.902699 -9.902400 -9.901935 -9.900031 -9.896040 -9.891061 -0.919838 -0.862561 -0.796753 -0.776232 -0.744181 -0.720353 -0.701197 -0.695494 -0.670237 -0.667371 -0.626155 -0.598863 -0.582765 -0.559961 -0.547249 -0.537251 -0.527458 -0.499425 -0.481833 -0.465095 -0.457993 -0.435788 -0.426031 -0.419110 -0.411935 -0.401123 -0.395318 -0.392745 -0.383128 -0.371412 -0.367135 -0.363840 -0.353554 -0.341691 -0.329564 -0.327483 -0.321932 -0.319950 -0.307094 -0.302006 -0.300384 -0.294582 -0.286362 -0.251403 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215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.02677 -14.01470 -14.00573 -9.97806 -9.93660 -9.93620 -9.93420 -9.92878 -9.92859 -9.92532 -9.92286 -9.91986 -9.91245 -9.90649 -9.90270 -9.90240 -9.90193 -9.90003 -9.89604 -9.89106 -0.91984 -0.86256 -0.79675 -0.77623 -0.74418 -0.72035 -0.70120 -0.69549 -0.67024 -0.66737 -0.62615 -0.59886 -0.58276 -0.55996 -0.54725 -0.53725 -0.52746 -0.49942 -0.48183 -0.46510 -0.45799 -0.43579 -0.42603 -0.41911 -0.41194 -0.40112 -0.39532 -0.39274 -0.38313 -0.37141 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15909 0.83120 0.81657 0.72838 0.95731 0.97899 1.18547 0.10541 0.17615 0.46540 1.15996 0.83003 0.90086 0.80321 0.89656 1.05421 0.90200 0.05428 0.22781 0.30904 1.16003 0.82992 0.90762 0.81910 0.86763 1.12416 0.83652 0.01052 0.27324 0.27410 1.17428 0.81381 0.74636 0.46425 0.91817 0.90625 0.79997 -0.16773 -0.07647 0.21409 1.17434 0.81376 0.75004 0.47822 0.91448 0.92133 0.77149 -0.16827 -0.09332 0.21443 1.17436 0.81390 0.77012 0.30613 0.85866 0.90532 0.79550 -0.00478 0.10868 0.19235 1.17432 0.81376 0.75664 0.45865 0.90770 0.87766 0.80107 -0.05911 0.08981 0.26377 1.17432 0.81427 0.73524 0.61082 0.85425 0.82880 0.94837 0.03779 0.08537 0.19631 1.17429 0.81427 0.72224 0.62462 0.85818 0.88471 0.91573 0.07734 0.15130 0.18855 1.17436 0.81386 0.75391 0.44318 0.89225 0.84323 0.86515 -0.10675 0.04736 -0.08449 1.17436 0.81401 0.74916 0.55872 0.93380 0.91416 0.76920 0.15238 0.04239 0.25033 1.17438 0.81394 0.75397 0.57014 0.95319 0.91154 0.74808 0.19535 0.02259 0.23146 1.17441 0.81411 0.75466 0.54297 0.91577 0.93547 0.75261 0.00618 0.12323 0.23696 1.17441 0.81412 0.75533 0.53404 0.91786 0.93684 0.75054 0.02253 0.10165 0.24215 1.17425 0.81438 0.72479 0.68487 0.90235 0.88137 0.91986 0.19447 0.16038 0.21827 1.17438 0.81399 0.75114 0.55947 0.91131 0.83417 0.86724 0.06738 0.24826 0.18696 1.17440 0.81399 0.75492 0.56135 0.92272 0.81606 0.86617 0.07892 0.16897 0.22099 1.17441 0.81414 0.75411 0.52314 0.91255 0.82412 0.86891 0.06248 0.14958 0.15478 1.17442 0.81413 0.75472 0.52793 0.91047 0.83166 0.86261 0.01278 0.20869 0.13437 1.17442 0.81416 0.75533 0.53451 0.92823 0.82089 0.85126 0.14852 0.14783 0.06808 0.51209 0.26560 0.50925 0.24534 0.49970 0.19686 0.51285 0.27167 0.51357 0.29404 0.51892 0.27954 0.51443 0.21031 0.51549 0.25201 0.51529 0.25060 0.51011 0.27528 0.50989 0.27165 0.51097 0.26913 0.51730 0.22413 0.51230 0.22247 0.51642 0.25856 0.51608 0.25800 0.51611 0.25647 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.403978 -0.137951 -0.102850 0.207034 0.223500 0.079744 -0.084269 -0.285533 -0.411243 0.357955 -0.358499 -0.374648 -0.256382 -0.249449 -0.674989 -0.414284 -0.378486 -0.238227 -0.231788 -0.243233 0.222300 0.245417 0.303441 0.215476 0.192389 0.201538 0.275267 0.232505 0.234110 0.214612 0.218462 0.219903 0.258574 0.265224 0.225020 0.225917 0.227420 0.00000 9.78257300e-01 -1.69081275e+00 3.43914778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4865 -4.2976 0.8741 5.0415 -89.6483 -112.9179 -119.0782 -2.7468 -0.3347 -3.4136 17.5665 -5.7031 -11.8634 -2.7468 -0.3347 -3.4136 -3.2619 -55.7048 6.4309 -9.9284 13.3263 11.9733 -20.9154 10.5924 5.0793 13.8911 -6968.2878 -2115.8909 -342.9481 -151.8495 -0.6156 -68.7991 121.3169 45.4185 156.2888 -1581.3792 -1336.0685 -459.8610 -9.7579 64.7477 -19.4677 0 -821.1373259 8.924E-9 1.365E-5 13.0602464,-4.24013,-8.8201164,-2.0421886,-0.2488506,-2.5379274 C01 [X(C17H17N3)] 0.9782573 -1.6908128 0.3439148 @ -0.000011022 -0.000032582 -0.000056216 0.000010526 0.000021239 -0.000003759 -0.000012171 0.000010715 -0.000007249 -0.000015063 0.000003774 -0.000008023 -0.000005237 -0.000000681 -0.000011350 0.000017049 -0.000019997 0.000047557 -0.000010309 -0.000019816 -0.000002797 -0.000002479 0.000026101 0.000001637 0.000031415 -0.000012832 -0.000008206 0.000027494 -0.000021271 0.000024597 -0.000007799 -0.000015835 0.000013706 0.000009068 0.000011329 0.000011017 0.000005995 0.000012834 0.000003698 0.000004021 0.000011371 0.000004681 -0.000004710 0.000006383 0.000023013 -0.000011071 0.000005400 -0.000027860 -0.000034994 0.000014081 -0.000016020 0.000002076 0.000008762 -0.000014780 0.000028520 -0.000009046 -0.000008090 -0.000001965 -0.000006024 0.000010450 -0.000003200 -0.000016100 0.000011366 -0.000004769 0.000006969 0.000001501 0.000000688 0.000015322 0.000012620 -0.000011984 0.000013053 0.000006210 0.000000236 0.000007847 0.000003316 -0.000006351 0.000002012 0.000000723 -0.000004816 -0.000001360 0.000002713 -0.000005446 0.000002685 0.000004816 -0.000001292 0.000002999 0.000002107 0.000000560 0.000002383 0.000002450 0.000003603 -0.000012603 -0.000002194 -0.000000681 -0.000008967 -0.000009226 0.000001656 -0.000002587 0.000000402 0.000005471 -0.000004729 0.000001350 0.000001123 0.000003106 -0.000004681 0.000001574 -0.000002691 -0.000002164 0.000004282 -0.000001242 -0.000007320 246.20199999999988 AuxInfo=1/0/N:15,9,20,18,19,14,13,16,17,12,11,8,10,5,4,7,6,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37NN2N2C3C3C3C3CCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3s5;s1;s8;s7;s4;s5;s11;s12s13;s9;s10;s10;s16;s17;s18s19;s8;s8;s1;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000211422 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 246.20199999999988 0 1 AuxInfo=1/0/N:15,9,20,18,19,14,13,16,17,12,11,8,10,5,4,7,6,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37NN2N2C3C3C3C3CCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3s5;s1;s8;s7;s4;s5;s11;s12s13;s9;s10;s10;s16;s17;s18s19;s8;s8;s1;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17289.inp" -scrdir="/scratch/" chk=000211422-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 000211422 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000161 0.000041 0.094865 0.024573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.926742e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1387.1860216825 234 548 234 70 70 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.20199999999988 AuxInfo=1/0/N:15,9,20,18,19,14,13,16,17,12,11,8,10,5,4,7,6,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37NN2N2C3C3C3C3CCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3s5;s1;s8;s7;s4;s5;s11;s12s13;s9;s10;s10;s16;s17;s18s19;s8;s8;s1;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328003 0.000000 3.604768 1.382996 0.000000 2.475943 2.481210 2.843222 0.000000 3.748077 2.846872 2.459419 1.441652 0.000000 1.377088 1.370976 2.380786 1.458249 2.468163 0.000000 4.143124 2.392610 1.360666 2.477879 1.455373 2.770779 0.000000 1.474478 2.773500 4.151356 3.847575 4.971259 2.504514 5.041033 0.000000 2.478950 4.269266 5.639133 4.935488 6.207462 3.781934 6.448571 1.540702 0.000000 5.618843 3.703539 2.398886 3.877822 2.599955 4.253156 1.490992 6.438333 7.869607 0.000000 2.975012 3.794311 4.269319 1.427233 2.479102 2.544296 3.789368 4.446881 5.186834 5.074378 0.000000 4.940666 4.272381 3.778226 2.469155 1.431780 3.777325 2.547564 6.266516 7.403488 3.090509 2.829350 0.000000 4.373483 4.934139 5.120596 2.457849 2.854954 3.814307 4.308968 5.844939 6.559247 5.321737 1.400271 2.450059 0.000000 5.189494 5.122873 4.918250 2.839826 2.463342 4.294444 3.817836 6.628408 7.552933 4.487664 2.445253 1.399372 1.424992 0.000000 3.851011 5.215440 6.552602 6.318869 7.502740 5.038177 7.544553 2.551600 1.543372 8.893936 6.687180 8.771845 8.070574 9.017633 0.000000 6.513186 4.828118 3.618182 4.539852 3.181454 5.171183 2.549309 7.450754 8.791405 1.422409 5.525613 3.176743 5.499948 4.468443 9.895052 0.000000 6.390792 4.230748 2.871476 4.947384 3.781304 5.071609 2.513634 6.992987 8.499578 1.421605 6.210590 4.309951 6.526850 5.698582 9.356473 2.444721 0.000000 7.882353 6.071476 4.774327 5.940974 4.560538 6.534872 3.840677 8.753050 10.122076 2.463134 6.906977 4.407339 6.783924 5.638621 11.165017 1.412315 2.822318 0.000000 7.780120 5.607355 4.235937 6.255696 4.995107 6.454859 3.815513 8.366015 9.868809 2.461385 7.463637 5.279786 7.637052 6.652592 10.690185 2.822216 1.410243 2.443426 0.000000 8.445099 6.406067 5.030577 6.681487 5.317397 7.090559 4.341015 9.165819 10.615731 2.850826 7.770256 5.324760 7.753604 6.631301 11.534816 2.451099 2.450772 1.413912 1.415300 0.000000 2.128065 2.918731 4.240202 4.240114 5.259108 2.899335 5.218731 1.109552 2.190135 6.570850 4.902301 6.554101 6.262297 6.976040 2.775562 7.722279 6.937696 8.978468 8.312405 9.246361 0.000000 2.103287 2.543938 3.808850 4.120649 5.037174 2.705578 4.846389 1.104899 2.196539 6.129206 4.949694 6.412771 6.321284 6.949962 2.829433 7.121821 6.624786 8.359640 7.940219 8.729849 1.769367 0.000000 1.018636 3.258931 4.444520 2.667215 4.085876 2.076980 4.769925 2.145248 2.568442 6.255185 2.634530 5.073675 3.997442 5.042076 4.081611 7.036404 7.133713 8.436260 8.515841 9.099985 2.793228 2.935744 0.000000 2.729484 4.571035 5.872842 4.987072 6.262085 3.972691 6.576969 2.175168 1.107982 7.976437 5.143916 7.404258 6.469372 7.492754 2.183994 8.751416 8.737587 10.089539 10.076773 10.698977 3.100131 2.531026 2.673129 0.000000 2.708272 4.779189 6.149798 5.035333 6.398742 4.073051 6.829871 2.181414 1.110605 8.298337 5.028814 7.474695 6.339030 7.452336 2.178777 9.218548 8.964823 10.583314 10.361749 11.107546 2.561630 3.108125 2.446246 1.783196 0.000000 2.697576 4.172568 4.926292 2.199785 3.479746 2.810642 4.675236 4.092136 4.541291 6.040753 1.096418 3.925343 2.151357 3.430628 6.069159 6.551001 7.127900 7.946449 8.425846 8.791327 4.604533 4.759445 2.016127 4.475425 4.230995 0.000000 5.892270 4.903000 4.129697 3.458391 2.183544 4.645076 2.785983 7.148145 8.361743 2.760922 3.921960 1.093248 3.440904 2.163530 9.680647 2.569594 3.888583 3.595010 4.627351 4.510685 7.380714 7.204509 6.107321 8.378244 8.482259 5.017652 0.000000 5.045874 5.911417 6.189334 3.450675 3.950215 4.707401 5.404215 6.495769 7.011786 6.395291 2.168078 3.439107 1.095303 2.188582 8.542164 6.499749 7.601078 7.743034 8.684922 8.752335 6.933681 7.067445 4.482235 6.874913 6.657377 2.473570 4.341366 0.000000 6.264462 6.189025 5.893571 3.934985 3.454604 5.388835 4.708752 7.710672 8.598744 5.145477 3.434123 2.165234 2.185977 1.095394 10.077465 4.913437 6.316715 5.906961 7.113433 6.938103 8.045688 8.044201 6.063384 8.516913 8.451031 4.326844 2.491928 2.515435 0.000000 4.167415 5.339682 6.657529 6.588981 7.727236 5.276753 7.706063 2.816815 2.197860 9.035866 7.008722 9.005249 8.386069 9.292203 1.105819 10.144348 9.365877 11.388807 10.700758 11.649374 2.584203 3.198870 4.463157 3.109277 2.540224 6.427427 9.883159 8.880339 10.350127 0.000000 4.184835 5.156565 6.404991 6.556908 7.618989 5.203407 7.486315 2.813202 2.196714 8.744385 7.097264 8.952015 8.490942 9.330412 1.105576 9.725355 9.151131 10.934773 10.427412 11.263247 3.119457 2.640956 4.595826 2.547719 3.105603 6.596445 9.799017 9.050789 10.410001 1.785790 0.000000 4.669861 6.236325 7.583582 7.132869 8.383980 5.938277 8.521946 3.516636 2.198816 9.893796 7.342532 9.599961 8.691886 9.735177 1.104498 10.844436 10.411582 12.134967 11.749266 12.558216 3.798795 3.839982 4.712694 2.529088 2.524224 6.610842 10.548756 9.056286 10.769367 1.787148 1.786317 0.000000 6.303716 4.943435 3.935036 4.225723 2.966318 5.030110 2.777551 7.359349 8.586576 2.185404 5.028329 2.777053 4.894745 3.891874 9.783926 1.095757 3.440755 2.171561 3.917030 3.438677 7.764302 7.077932 6.706640 8.431087 8.980143 6.045078 2.319897 5.834372 4.306750 10.130845 9.651447 10.668547 0.000000 6.052780 3.828671 2.600772 4.942584 3.997149 4.820649 2.692352 6.493125 8.028866 2.167113 6.258934 4.743059 6.742867 6.081480 8.777398 3.429774 1.094240 3.916246 2.184324 3.447520 6.291703 6.147243 6.860564 8.388496 8.488878 7.080122 4.501750 7.818100 6.791862 8.681744 8.585705 9.857714 4.336873 0.000000 8.636139 6.959164 5.715757 6.614253 5.253600 7.315224 4.720772 9.566812 10.876517 3.452066 7.451268 4.906591 7.187404 5.988770 11.964132 2.174193 3.918156 1.095994 3.438817 2.180137 9.869068 9.170395 9.123458 10.759422 11.332760 8.496255 4.051306 8.069730 6.108632 12.251773 11.726956 12.899256 2.492904 5.011916 0.000000 8.472433 6.231622 4.906670 7.112173 5.914539 7.190055 4.685560 8.933730 10.458676 3.450553 8.351168 6.250958 8.573633 7.614831 11.171326 3.918096 2.172868 3.438104 1.095898 2.180509 8.773310 8.487048 9.256128 10.743101 10.965673 9.281569 5.609621 9.622711 8.073873 11.098329 10.880373 12.252945 5.012781 2.515371 4.347162 0.000000 9.535712 7.474803 6.095381 7.768126 6.392556 8.183944 5.436810 10.232785 11.685366 3.946674 8.831982 6.316079 8.755030 7.579154 12.575285 3.444500 3.444315 2.181851 2.183865 1.095852 10.300331 9.767723 10.194552 11.762531 12.192930 9.863422 5.435796 9.727953 7.795225 12.681992 12.271395 13.603453 4.342728 4.355930 2.514835 2.516075 0.000000 C17H17N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.20199999999988 AuxInfo=1/0/N:15,9,20,18,19,14,13,16,17,12,11,8,10,5,4,7,6,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37NN2N2C3C3C3C3CCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s2s4;s3s5;s1;s8;s7;s4;s5;s11;s12s13;s9;s10;s10;s16;s17;s18s19;s8;s8;s1;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5805037 0.1785065 0.1407250 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= 11935 NPrTT= 61197 LenC2= 10242 LenP2D= 32708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.89D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -820.860185117327 -820.940341804496 -0.080156687170 -821.083917584232 -0.143575779735 -820.657007750448 0.426909833784 -821.087265061707 -0.430257311259 -821.134712570204 -0.047447508497 -821.136794173480 -0.002081603277 -821.137068909719 -0.000274736239 -821.137094672630 -0.000025762911 -821.137100094121 -0.000005421491 -821.137321540793 -0.000221446672 -821.137321813432 -0.000000272638 -821.137321780363 0.000000033068 -821.137321973297 -0.000000192933 -821.137321981304 -0.000000008007 -821.137321982240 -0.000000000937 -821.137321982316 -0.000000000075 -821.137321982311 0.000000000005 -821.137321982 18 8.169031590316e+02 -4.682146219097e+03 1.656919716401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501093. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 8.96D+02 2.10D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.64D+02 3.43D+00. 111 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.00D+00 8.61D-02. 111 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 5.30D-04 1.82D-03. 74 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.02D-07 2.35D-05. 12 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 9.65D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.66D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 532 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.123 -12.674 226.913 6.686 14.578 112.512 605.560 -12.500 483.481 18.911 48.527 199.405 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2855.500S 2017-11-19T18:51:15.000+01:00 -14.02678 -14.01469 -14.00573 -9.97805 -9.93660 -9.93619 -9.93419 -9.92877 -9.92859 -9.92531 -9.92286 -9.91986 -9.91245 -9.90649 -9.90270 -9.90240 -9.90193 -9.90003 -9.89604 -9.89106 -0.91984 -0.86256 -0.79675 -0.77623 -0.74418 -0.72035 -0.70120 -0.69549 -0.67024 -0.66737 -0.62615 -0.59886 -0.58276 -0.55996 -0.54725 -0.53725 -0.52746 -0.49942 -0.48183 -0.46509 -0.45799 -0.43579 -0.42603 -0.41911 -0.41193 -0.40112 -0.39532 -0.39274 -0.38313 -0.37141 -0.36714 -0.36384 -0.35355 -0.34169 -0.32956 -0.32748 -0.32193 -0.31995 -0.30709 -0.30201 -0.30038 -0.29458 -0.28636 -0.25140 -0.24451 -0.23700 -0.22389 -0.22002 -0.17900 -0.16951 -0.08389 -0.06880 -0.04375 -0.03121 0.00394 0.02719 0.03892 0.08338 0.09437 0.09802 0.10354 0.10753 0.11456 0.11889 0.12174 0.12872 0.13222 0.13980 0.14698 0.15453 0.15710 0.16056 0.16539 0.16843 0.17321 0.18350 0.18986 0.19527 0.19756 0.20610 0.20796 0.21586 0.21923 0.22591 0.22730 0.23407 0.24726 0.25350 0.25737 0.26707 0.26951 0.27446 0.27624 0.28149 0.28547 0.29283 0.30228 0.30505 0.30861 0.31405 0.32045 0.33385 0.33516 0.34481 0.34964 0.35278 0.35679 0.36054 0.36563 0.37185 0.37301 0.38306 0.38964 0.39215 0.39565 0.40005 0.40595 0.41407 0.41758 0.42109 0.42392 0.43660 0.44445 0.45764 0.46001 0.46422 0.46790 0.47037 0.48197 0.50952 0.51762 0.52426 0.53529 0.54538 0.55695 0.56291 0.56922 0.58480 0.58621 0.61182 0.62252 0.63180 0.64515 0.64656 0.65651 0.66131 0.67659 0.69571 0.70209 0.72053 0.73874 0.75121 0.77689 0.78571 0.83642 0.84720 0.86584 0.88870 0.90423 0.92180 0.92642 0.93595 0.94425 0.95547 0.96273 0.97419 0.98247 1.00440 1.01428 1.04198 1.04964 1.06627 1.08318 1.09389 1.10783 1.11656 1.12739 1.14857 1.16233 1.17231 1.18461 1.18950 1.22431 1.23348 1.26239 1.28531 1.30017 1.34262 1.35532 1.41347 1.47038 1.49744 1.50867 1.58058 22.26761 22.42622 22.50564 22.51554 22.55553 22.56078 22.57022 22.60253 22.63228 22.63827 22.64549 22.67727 22.68548 22.71006 22.73763 22.78387 22.78518 31.47458 31.53496 31.60205 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.403947 -0.137956 -0.102879 0.206966 0.223548 0.079810 -0.084227 -0.285620 -0.411369 0.357924 -0.358473 -0.374664 -0.256387 -0.249416 -0.674910 -0.414279 -0.378515 -0.238236 -0.231776 -0.243221 0.222324 0.245431 0.303463 0.215517 0.192426 0.201500 0.275280 0.232509 0.234088 0.214598 0.218451 0.219896 0.258554 0.265225 0.225042 0.225915 0.227406 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N C C C C C C C C C C C C C C C C C -0.100484 -0.137956 -0.102879 0.206966 0.223548 0.079810 -0.084227 0.182135 -0.003426 0.357924 -0.156973 -0.099384 -0.023878 -0.015328 -0.021964 -0.155725 -0.113291 -0.013194 -0.005861 -0.015815 0.00000 -9.22766984e-01 1.75390134e+00 7.65778862e-02 3.29123062e+02 -1.26735704e+01 2.26913216e+02 6.68553584e+00 1.45784250e+01 1.12511823e+02 -6.7579 -0.0006 -0.0001 0.0007 2.4688 8.4190 23.6515 47.1645 51.5271 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5268 47.1087 51.5126 60.5555 69.3040 89.2963 104.5474 144.3737 177.1998 219.6815 223.2070 230.9197 238.5009 266.3043 327.4206 345.5499 385.1225 406.8312 419.6297 430.4169 452.7124 481.7976 499.5757 535.9866 588.1912 613.6820 627.4475 639.5821 660.9732 690.1779 703.8388 747.1655 759.4218 761.3551 774.8155 788.7061 790.8911 852.6589 870.3493 881.5187 904.8260 923.8873 950.6170 956.7669 977.2462 988.2383 993.3504 999.3377 1002.9882 1027.6521 1040.4155 1053.3720 1077.3825 1084.7360 1110.1307 1130.8614 1148.0060 1161.1856 1171.5627 1179.8256 1189.1891 1207.1491 1232.3296 1254.6467 1263.7889 1282.2722 1297.1997 1317.8831 1343.5644 1356.0042 1370.8843 1377.7790 1394.1862 1400.1157 1415.7964 1433.4115 1465.3224 1473.3296 1478.5807 1478.8552 1483.1928 1490.4443 1498.4887 1539.6376 1565.4315 1582.7363 1610.0451 1616.3197 2961.6607 2971.4873 2981.5384 3016.9645 3051.2197 3078.2731 3083.1943 3120.3137 3121.1542 3130.4540 3137.2965 3143.2168 3156.1842 3157.2577 3169.2206 3172.2309 3582.0000 2.8562 2.6319 4.2992 3.0907 3.1081 3.8713 4.3561 3.1012 4.1791 1.1434 3.7215 4.9368 3.9252 4.3511 2.8949 1.7239 5.4524 2.8258 4.5429 2.9120 4.5788 4.6242 5.7622 5.6127 5.8165 6.0712 6.6301 3.5538 4.9786 6.1951 1.7787 1.1035 2.0847 3.8061 1.8784 5.6958 3.4838 1.2900 1.4960 1.1708 1.7157 1.4602 5.9703 1.3866 1.3770 5.2250 1.3587 1.6317 3.5260 2.2627 2.7321 2.5737 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