Gaussian 09 GINC-KIMIK2029 CBGUSER 000218113 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17879999999985 0 1 AuxInfo=1/0/N:18,16,17,20,13,14,19,21,12,8,15,7,9,10,11,5,4,6,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:34O1OO1NNN2CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s3s6s7;s4s5s6;s5;s8;s8;s2s12;s13;s14;s16s17;s15;s19;s2s20;s7;s4;s12;s12;s5;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14911.inp" -scrdir="/scratch/" chk=000218113.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 000218113 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 12 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 9 15 21 10 9 11 23 11 12 26 10 11 8 9 10 22 13 14 15 24 25 16 27 17 28 19 18 29 18 30 31 20 32 21 33 34 1.2065 1.4118 1.3978 1.2026 1.4363 1.4284 1.0249 1.4037 1.4908 1.0232 1.416 1.3254 1.5124 1.5131 1.5501 1.1293 1.4021 1.403 1.4818 1.1248 1.1182 1.3979 1.0893 1.3971 1.0892 1.3704 1.3982 1.0895 1.3988 1.0894 1.0887 1.4426 1.0779 1.3702 1.0736 1.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 9 9 11 11 11 12 10 8 8 8 9 9 10 7 7 13 1 1 4 3 3 6 4 4 5 5 5 5 15 15 24 8 8 16 8 8 17 2 2 12 13 13 18 14 14 18 16 16 17 15 15 20 19 19 21 2 2 20 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 11 23 23 12 26 26 11 9 10 22 10 22 22 13 14 14 4 7 7 6 7 7 5 6 6 15 24 25 24 25 25 16 27 27 17 28 28 12 19 19 18 29 29 18 30 30 17 31 31 20 32 32 21 33 33 20 34 34 105.4856 121.4316 117.1368 121.3927 118.4857 117.3786 113.7064 122.4524 108.9147 109.8219 109.1435 115.5554 107.0271 106.1738 119.495 120.4537 120.0508 117.2377 126.2051 116.5572 121.4283 121.1532 117.4185 115.6572 122.7183 121.5682 112.1419 109.4629 107.1043 109.7681 111.173 107.0258 119.7947 120.4366 119.7687 119.7761 120.5697 119.6512 114.4864 110.2377 135.2751 120.239 119.734 120.027 120.2615 119.7537 119.9845 119.8778 120.0671 120.055 106.7751 127.2412 125.9837 106.8947 125.0452 128.0599 110.6065 113.1154 136.2776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 15 15 11 11 23 23 9 9 23 23 12 12 26 26 11 11 11 26 26 26 11 11 10 10 9 9 10 10 22 22 8 8 10 10 22 22 8 8 9 9 22 22 7 7 14 14 7 7 13 13 5 5 24 24 25 25 8 8 27 27 8 8 28 28 2 2 12 12 13 13 29 29 14 14 30 30 15 15 32 32 19 19 33 33 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 15 15 21 21 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 12 19 20 34 1 7 1 7 5 6 5 6 4 6 4 6 15 24 25 15 24 25 3 7 4 5 13 14 13 14 13 14 1 4 1 4 1 4 3 6 3 6 3 6 16 27 16 27 17 28 17 28 2 19 2 19 2 19 18 29 18 29 18 30 18 30 20 32 20 32 17 31 17 31 16 31 16 31 21 33 21 33 2 34 2 34 -179.9339 -0.2236 0.2094 -179.5868 -175.7907 4.1725 6.4472 -173.5896 -168.7503 8.5574 8.9167 -173.7756 -171.1039 11.5546 -28.3401 154.3185 80.6995 -41.3782 -157.0785 -63.3673 174.555 58.8547 169.1506 -10.9217 -4.7896 172.362 106.0891 -73.6765 -126.4486 53.7858 -10.4371 169.7973 -74.4354 105.6052 161.4278 -18.5317 43.4358 -136.5237 78.4762 -101.4517 -157.8615 22.2106 -39.3956 140.6765 -179.8248 0.119 -0.0582 179.8855 179.8635 -0.7676 0.0992 179.4682 94.881 -84.7328 -143.2154 37.1708 -24.9949 155.3912 0.0212 -179.9317 -179.923 0.1241 -0.1034 179.7312 -179.4782 0.3564 0.1542 -179.8655 179.7797 -0.2401 -0.0251 -179.9049 179.9276 0.0479 0.0665 179.9463 -179.7678 0.112 -0.0222 179.8239 179.9973 -0.1567 -0.1195 179.6093 -179.9594 -0.2306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 204 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= 11628 NPrTT= 60511 LenC2= 9939 LenP2D= 32127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.04D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00072 0.00194 0.00378 0.00515 0.00911 0.01148 0.01419 0.01565 0.01695 0.01802 0.01866 0.02075 0.02094 0.02099 0.02108 0.02115 0.02122 0.02136 0.02161 0.02234 0.02320 0.03177 0.03368 0.03886 0.04470 0.04875 0.05169 0.05595 0.06142 0.06418 0.06954 0.10022 0.12911 0.14893 0.15630 0.15752 0.15893 0.15902 0.15961 0.16002 0.16010 0.16019 0.16029 0.16430 0.19050 0.21336 0.21873 0.21976 0.22135 0.22490 0.22979 0.23273 0.23377 0.24358 0.24665 0.24873 0.25154 0.26502 0.27598 0.29896 0.30489 0.30842 0.31854 0.32041 0.32604 0.33544 0.34710 0.34878 0.34908 0.34963 0.35069 0.35215 0.36266 0.36657 0.37188 0.38123 0.39046 0.39159 0.40726 0.41884 0.41948 0.42226 0.43556 0.43698 0.44157 0.45576 0.45830 0.46245 0.46580 0.47658 0.47982 0.54168 0.58984 0.82287 1.01310 RFO step: Lambda=-8.66029689D-09. 1 2 3 0.00411453 0.00000748 0.00000000 0.00000399 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.37687 2.68228 2.66059 2.38035 2.66406 2.67117 1.93683 2.59379 2.80223 1.92973 2.65502 2.50976 2.93486 2.89206 2.92814 2.08616 2.68176 2.67675 2.82820 2.08141 2.08913 2.66755 2.07128 2.67182 2.06915 2.61601 2.67293 2.07065 2.66933 2.07065 2.07054 2.73988 2.05659 2.61428 2.05613 2.05284 1.85967 2.13448 2.02505 2.11873 2.12815 2.09794 2.05393 2.08461 1.89872 1.95302 1.88768 1.96607 1.87107 1.88392 2.07691 2.12464 2.08114 2.10654 2.18032 1.99586 2.12984 2.10224 2.04957 2.01862 2.15961 2.10455 1.96966 1.85196 1.89638 1.91709 1.92804 1.89808 2.10090 2.08723 2.09505 2.09804 2.10046 2.08450 2.02821 1.90671 2.34802 2.09898 2.08759 2.09661 2.10187 2.08553 2.09576 2.08542 2.09901 2.09874 1.87368 2.19201 2.21749 1.86667 2.21348 2.20303 1.91803 2.01995 2.34517 -3.12286 -0.00157 -0.00133 -3.13444 -2.99631 0.17653 0.04010 -3.07025 -3.01225 0.15993 0.24010 -2.87091 -3.03355 0.07850 0.02054 3.13259 1.93202 -0.16828 -2.20659 -1.12419 3.05870 1.02039 2.86267 -0.33825 -0.07177 3.10185 0.92788 -2.24785 3.11143 -0.06430 -1.09891 2.00854 -1.46817 1.64066 2.63913 -0.53523 0.56928 -2.60508 1.57261 -1.51064 -2.56476 0.63517 -0.50245 2.69748 3.11357 -0.02929 0.00525 -3.13761 -3.11358 0.00784 -0.00621 3.11522 1.32346 -1.79124 -2.89715 0.27133 -0.80336 2.36513 -0.00049 -3.13808 -3.14080 0.00479 0.00243 3.13642 -3.11918 0.01481 0.00372 -3.13404 3.11975 -0.01800 -0.00335 -3.13921 3.13422 -0.00164 0.00238 3.13825 -3.13157 0.00430 -0.00447 3.13488 3.13321 -0.01063 0.00356 3.13446 -3.13580 -0.00490 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -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 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00003 0.00000 0.00004 0.00000 -0.00007 0.00006 -0.00006 -0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00006 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0.00018 0.00009 -0.00008 -0.00017 -0.00019 -0.00012 0.00007 0.00014 0.00286 0.00346 0.00260 0.00320 0.00283 0.00343 0.00005 0.00001 0.00014 0.00011 -0.00003 -0.00001 -0.00010 -0.00008 0.00001 0.00003 -0.00055 -0.00054 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00006 0.00000 -0.00007 -0.00004 -0.00012 0.00003 -0.00005 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 0.00004 0.00001 -0.00002 -0.00003 0.00005 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00004 -0.00004 0.00007 0.00001 0.00012 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 0.00006 -0.00006 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00005 -0.00002 -0.00002 -0.00005 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00004 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-0.00002 -0.00013 -0.00022 -0.00014 -0.00022 -0.00016 -0.00025 0.00015 0.00007 -0.00001 -0.00009 -0.00012 -0.00016 0.00004 0.00001 0.00402 0.00483 0.00382 0.00463 0.00404 0.00485 -0.00002 0.00000 0.00006 0.00008 -0.00004 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00075 -0.00079 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00008 0.00008 -0.00004 -0.00008 -0.00018 0.00003 -0.00007 2.37686 2.68226 2.66057 2.38034 2.66405 2.67119 1.93683 2.59384 2.80230 1.92973 2.65504 2.50973 2.93484 2.89210 2.92810 2.08616 2.68177 2.67675 2.82826 2.08139 2.08904 2.66754 2.07128 2.67183 2.06915 2.61604 2.67293 2.07065 2.66933 2.07065 2.07054 2.73983 2.05659 2.61432 2.05613 2.05284 1.85966 2.13448 2.02506 2.11871 2.12809 2.09779 2.05399 2.08466 1.89865 1.95311 1.88766 1.96609 1.87103 1.88392 2.07684 2.12472 2.08114 2.10658 2.18028 1.99586 2.12981 2.10225 2.04959 2.01860 2.15961 2.10458 1.96984 1.85185 1.89633 1.91683 1.92795 1.89844 2.10091 2.08721 2.09506 2.09803 2.10047 2.08450 2.02839 1.90672 2.34782 2.09897 2.08759 2.09662 2.10188 2.08553 2.09576 2.08543 2.09900 2.09874 1.87369 2.19193 2.21755 1.86665 2.21351 2.20302 1.91805 2.01994 2.34515 -3.12231 -0.00164 -0.00123 -3.13426 -2.99608 0.17677 0.04013 -3.07020 -3.01238 0.15968 0.24016 -2.87096 -3.03252 0.07964 0.01962 3.13177 1.92727 -0.17273 -2.21138 -1.12700 3.05617 1.01753 2.86282 -0.33801 -0.07179 3.10171 0.92898 -2.24658 3.11258 -0.06299 -1.09773 2.00989 -1.46810 1.64071 2.63912 -0.53526 0.56928 -2.60510 1.57248 -1.51086 -2.56490 0.63495 -0.50261 2.69723 3.11372 -0.02922 0.00524 -3.13770 -3.11371 0.00768 -0.00617 3.11522 1.32749 -1.78640 -2.89333 0.27597 -0.79932 2.36998 -0.00051 -3.13807 -3.14074 0.00488 0.00239 3.13640 -3.11919 0.01483 0.00374 -3.13406 3.11900 -0.01879 -0.00332 -3.13918 3.13422 -0.00164 0.00239 3.13825 -3.13159 0.00428 -0.00443 3.13480 3.13329 -0.01067 0.00348 3.13428 -3.13577 -0.00496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.016505 0.004115 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.712426e-08 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 R35 R36 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 12 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 9 15 21 10 9 11 23 11 12 26 10 11 8 9 10 22 13 14 15 24 25 16 27 17 28 19 18 29 18 30 31 20 32 21 33 34 1.2578 1.4194 1.4079 1.2596 1.4098 1.4135 1.0249 1.3726 1.4829 1.0212 1.405 1.3281 1.5531 1.5304 1.5495 1.1039 1.4191 1.4165 1.4966 1.1014 1.1055 1.4116 1.0961 1.4139 1.0949 1.3843 1.4145 1.0957 1.4125 1.0957 1.0957 1.4499 1.0883 1.3834 1.0881 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 9 9 11 11 11 12 10 8 8 8 9 9 10 7 7 13 1 1 4 3 3 6 4 4 5 5 5 5 15 15 24 8 8 16 8 8 17 2 2 12 13 13 18 14 14 18 16 16 17 15 15 20 19 19 21 2 2 20 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 11 23 23 12 26 26 11 9 10 22 10 22 22 13 14 14 4 7 7 6 7 7 5 6 6 15 24 25 24 25 25 16 27 27 17 28 28 12 19 19 18 29 29 18 30 30 17 31 31 20 32 32 21 33 33 20 34 34 106.5515 122.2967 116.027 121.3941 121.9338 120.2028 117.6817 119.4395 108.7884 111.8999 108.156 112.6473 107.2043 107.9409 118.9982 121.733 119.2404 120.696 124.9232 114.3541 122.031 120.4492 117.4317 115.6582 123.7365 120.582 112.8532 106.1095 108.6544 109.8413 110.4688 108.752 120.3728 119.5896 120.0375 120.209 120.3477 119.4332 116.2078 109.2467 134.5315 120.2625 119.6102 120.127 120.4283 119.4919 120.0783 119.4859 120.2643 120.249 107.3539 125.5927 127.053 106.9525 126.8232 126.2241 109.8948 115.7345 134.3683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 15 15 11 11 23 23 9 9 23 23 12 12 26 26 11 11 11 26 26 26 11 11 10 10 9 9 10 10 22 22 8 8 10 10 22 22 8 8 9 9 22 22 7 7 14 14 7 7 13 13 5 5 24 24 25 25 8 8 27 27 8 8 28 28 2 2 12 12 13 13 29 29 14 14 30 30 15 15 32 32 19 19 33 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 15 15 21 21 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 12 19 20 34 1 7 1 7 5 6 5 6 4 6 4 6 15 24 25 15 24 25 3 7 4 5 13 14 13 14 13 14 1 4 1 4 1 4 3 6 3 6 3 6 16 27 16 27 17 28 17 28 2 19 2 19 2 19 18 29 18 29 18 30 18 30 20 32 20 32 17 31 17 31 16 31 16 31 21 33 21 33 2 34 2 -178.9268 -0.0901 -0.076 -179.5901 -171.6757 10.1143 2.2974 -175.9126 -172.589 9.1635 13.7567 -164.4908 -173.8095 4.4977 1.1771 179.4843 110.6964 -9.642 -126.4285 -64.4111 175.2505 58.464 164.0186 -19.3802 -4.1122 177.7227 53.1638 -128.7921 178.272 -3.6839 -62.9631 115.0809 -84.1197 94.0029 151.2111 -30.6663 32.6175 -149.2598 90.1042 -86.5535 -146.9498 36.3925 -28.7881 154.5543 178.3945 -1.6784 0.3009 -179.7719 -178.3952 0.4493 -0.3558 178.4887 75.8289 -102.6303 -165.9945 15.5463 -46.0289 135.5119 -0.0278 -179.7985 -179.9546 0.2747 0.139 179.7035 -178.7161 0.8484 0.2129 -179.567 178.7486 -1.0313 -0.1917 -179.8635 179.5777 -0.094 0.1365 179.8083 -179.4255 0.2463 -0.2561 179.6151 179.5196 -0.6091 0.2039 179.5916 -179.6684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17879999999985 AuxInfo=1/0/N:18,16,17,20,13,14,19,21,12,8,15,7,9,10,11,5,4,6,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:34O1OO1NNN2CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s3s6s7;s4s5s6;s5;s8;s8;s2s12;s13;s14;s16s17;s15;s19;s2s20;s7;s4;s12;s12;s5;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.418128 0.000000 4.721891 6.606219 0.000000 2.259395 5.274811 4.045254 0.000000 4.653771 3.281811 4.667995 2.397292 0.000000 4.095629 4.697194 2.286294 2.417310 2.382221 0.000000 2.429312 6.965984 2.403685 2.509162 4.244109 2.535619 0.000000 3.102256 7.956833 3.115805 3.418440 4.974265 3.418452 1.512444 0.000000 1.206460 6.559754 3.674979 1.436345 3.728576 2.901138 1.513096 2.461830 0.000000 3.723163 6.022305 1.202581 2.859016 3.693739 1.416010 1.550093 2.506044 2.591489 0.000000 3.565838 4.276204 3.484832 1.428380 1.403720 1.325370 2.862407 3.744229 2.498628 2.403290 0.000000 6.006790 2.433713 4.932724 3.765500 1.490838 2.825077 5.189082 5.895099 4.983350 4.238325 2.487816 0.000000 3.689891 9.313658 3.949289 4.621838 6.356543 4.732366 2.518265 1.402134 3.429318 3.629706 5.098801 7.289263 0.000000 3.886676 7.730378 3.680804 3.616813 4.631562 3.457936 2.531220 1.403041 3.147161 3.010546 3.680500 5.457735 2.429974 0.000000 6.546288 1.411807 5.227904 4.393994 2.466458 3.381407 5.762291 6.731561 5.564585 4.696748 3.201641 1.481762 8.079497 6.537277 0.000000 4.801085 10.320421 5.026903 5.689772 7.259177 5.771334 3.804253 2.422422 4.610619 4.774558 6.118325 8.152109 1.397937 2.799359 9.086388 0.000000 4.953077 8.922689 4.818504 4.911180 5.814283 4.785467 3.812016 2.422235 4.405084 4.323382 5.002205 6.571833 2.798991 1.397076 7.751940 2.420748 0.000000 5.341081 10.149178 5.394861 5.812284 7.031247 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85921 0.97518 0.82747 1.17174 1.18211 1.05785 0.35828 0.29332 0.30305 1.13240 0.85926 0.96007 0.88532 1.02991 1.20270 1.18907 0.19819 0.39784 0.38302 1.13245 0.85919 0.97784 0.82278 1.22285 1.09452 1.09041 0.38981 0.18625 0.35421 1.15920 0.83104 0.82736 0.73841 1.03054 0.97824 1.09823 0.24581 0.18343 0.33642 1.15925 0.83104 0.83117 0.74031 1.02549 0.98117 1.07246 0.23807 0.14678 0.30292 1.15960 0.83045 0.86946 0.73027 1.00791 0.97808 0.99341 0.22260 -0.01189 0.27846 1.17421 0.81396 0.71972 0.70868 0.89786 0.85824 0.92646 0.12849 0.06753 0.24382 1.17436 0.81389 0.75637 0.36309 0.89098 0.79727 0.91198 -0.18278 0.19660 -0.26641 1.17455 0.81392 0.79529 0.24148 0.79272 0.92154 0.77255 0.09540 0.11384 0.10641 1.17450 0.81395 0.78955 0.30469 0.84189 0.89021 0.77286 0.17634 0.07829 0.16408 1.17447 0.81444 0.78703 0.19542 0.82980 0.88782 0.79634 0.07230 0.09037 0.11393 1.17426 0.81423 0.72695 0.71518 0.86090 0.90625 0.89042 0.09359 0.20827 0.13766 1.17437 0.81402 0.75475 0.54085 0.91569 0.76884 0.94255 0.06934 0.22970 0.21263 1.17433 0.81399 0.75175 0.53582 0.94321 0.77578 0.91840 0.16442 0.23973 0.04837 1.17442 0.81402 0.77235 0.29619 0.78483 0.84540 0.91230 -0.09356 0.07813 0.05746 1.17439 0.81411 0.75682 0.51293 0.93821 0.75992 0.92253 0.13091 0.23496 -0.02266 1.17438 0.81410 0.75571 0.51976 0.91811 0.76097 0.94288 -0.03594 0.23224 0.15541 1.17439 0.81414 0.75596 0.52569 0.93374 0.76261 0.92391 0.09314 0.23003 0.03138 1.17433 0.81416 0.75232 0.52964 0.90498 0.88793 0.85268 0.11037 0.20639 0.14808 1.17434 0.81423 0.75574 0.47195 0.88768 0.87476 0.88043 0.04828 0.14261 0.21786 1.17443 0.81415 0.77460 0.44609 0.86672 0.89244 0.80162 0.11958 0.15620 0.13831 0.49597 0.22608 0.48667 0.19464 0.49377 0.23006 0.50360 0.24801 0.49656 0.20538 0.51847 0.24057 0.51918 0.23838 0.51866 0.24895 0.51886 0.25145 0.51883 0.24696 0.51106 0.18824 0.51606 0.21963 0.51960 0.21419 2.3847 -3.4286 -1.6467 4.4893 -101.0446 -129.5162 -118.0178 -8.2359 6.6975 5.6880 15.1483 -13.3233 -1.8249 -8.2359 6.6975 5.6880 -24.6831 -34.1085 -43.4822 30.8567 21.6601 9.1871 -19.3759 21.3040 -23.8115 -6.5487 -7226.3150 -903.4285 -938.2725 -51.4802 370.4627 67.1448 8.3140 172.7423 49.6028 -1615.8970 -1502.4228 -357.6961 88.8512 92.4711 9.6874 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 0 270.17879999999985 AuxInfo=1/0/N:18,16,17,20,13,14,19,21,12,8,15,7,9,10,11,5,4,6,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:34O1OO1NNN2CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s3s6s7;s4s5s6;s5;s8;s8;s2s12;s13;s14;s16s17;s15;s19;s2s20;s7;s4;s12;s12;s5;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.449326 0.000000 4.700506 7.114601 0.000000 2.319437 5.243035 4.033589 0.000000 4.677582 3.150171 4.668288 2.358430 0.000000 4.152692 5.001252 2.331928 2.418083 2.345790 0.000000 2.475508 7.159310 2.442515 2.471637 4.164788 2.526021 0.000000 3.237409 7.879459 3.304283 3.301096 4.754311 3.334933 1.553062 0.000000 1.257784 6.597653 3.668481 1.409759 3.674027 2.911441 1.530413 2.507028 0.000000 3.714773 6.353052 1.259629 2.805423 3.628326 1.404975 1.549505 2.570628 2.563077 0.000000 3.610327 4.375241 3.504706 1.413521 1.372575 1.328107 2.812433 3.576856 2.472833 2.360524 0.000000 6.052988 2.476059 5.012792 3.750015 1.482877 2.836527 5.156402 5.693015 4.964050 4.241321 2.497208 0.000000 3.198687 8.849641 4.616374 3.964050 5.701995 4.619308 2.561804 1.419129 2.992975 3.888642 4.599939 6.796351 0.000000 4.574526 7.925527 3.377882 4.114109 4.921924 3.432796 2.594708 1.416478 3.677937 2.886677 3.933250 5.550363 2.446255 0.000000 6.834709 1.419402 5.820548 4.596794 2.482463 3.828591 6.164080 6.932206 5.843810 5.172993 3.489876 1.496619 8.036786 6.904696 0.000000 4.508518 9.745899 5.664777 5.140245 6.623460 5.664057 3.868244 2.456082 4.332324 5.025302 5.661637 7.627119 1.411605 2.824850 8.971087 0.000000 5.568262 8.916885 4.713360 5.256747 5.966300 4.748507 3.890463 2.453728 4.830404 4.299164 5.135823 6.543407 2.821141 1.413867 7.974976 2.441890 0.000000 5.548111 9.780110 5.710980 5.696009 6.743097 5.722780 4.394431 2.841983 5.101066 5.196259 5.892687 7.519493 2.450669 2.453012 8.947505 1.414454 1.412548 0.000000 7.421961 2.286153 5.913611 5.344157 3.562707 4.317741 6.655404 7.609703 6.447513 5.503531 4.256131 2.657477 8.792584 7.611131 1.384333 9.819572 8.780073 9.818490 0.000000 8.348487 2.285105 7.276868 6.326738 4.567443 5.651531 7.883029 8.882379 7.493958 6.829752 5.404160 3.771165 9.994537 8.961912 2.283830 11.042417 10.119713 11.103679 1.449883 0.000000 8.334278 1.407924 7.870519 6.243997 4.346003 5.949909 8.113422 8.988814 7.541696 7.230372 5.428077 3.661370 9.990350 9.089452 2.266176 10.967125 10.155190 11.046483 2.277212 1.383417 0.000000 2.642815 8.030355 2.583312 3.321888 5.143628 3.385086 1.103950 2.167765 2.135488 2.161829 3.773549 6.110028 2.853009 3.256328 7.005670 4.173064 4.458783 4.832689 7.348768 8.553885 8.886113 0.000000 2.507035 5.098909 5.026565 1.024927 2.579518 3.325170 3.399521 4.145060 2.075072 3.815481 2.134922 4.047698 4.579086 5.003681 4.722026 5.696780 6.042800 6.347495 5.535373 6.322334 6.067013 4.156574 0.000000 6.111063 3.389994 4.219267 3.925985 2.078094 2.306459 4.787465 5.312646 4.922160 3.642115 2.523676 1.101434 6.551824 5.017376 2.138231 7.375855 6.056708 7.165179 2.854857 4.196694 4.398013 5.690352 4.466292 0.000000 6.695236 2.676450 5.795087 4.396532 2.114195 3.627692 5.816739 6.102950 5.626745 5.003043 3.235652 1.105519 7.131417 5.802705 2.149236 7.792465 6.600152 7.557692 3.413281 4.344269 3.986017 6.838434 4.619692 1.793938 0.000000 4.733227 3.040721 5.553682 2.528941 1.021169 3.266196 4.722901 5.262768 3.931988 4.441240 2.082538 2.156072 6.014875 5.558050 2.843679 6.904526 6.510956 7.129848 4.012551 4.750578 4.259717 5.688649 2.333817 2.994228 2.502842 0.000000 2.541047 9.064156 5.025296 3.921973 5.967972 5.016567 2.743547 2.179780 2.769440 4.255743 4.840682 7.197524 1.096075 3.439002 8.323403 2.177840 3.917215 3.443372 9.038763 10.159678 10.140266 2.805594 4.384983 7.046506 7.615471 6.169917 0.000000 5.061143 7.415841 2.775966 4.211529 4.597961 2.886807 2.811811 2.184621 3.991900 2.477212 3.676904 4.972411 3.443352 1.094949 6.287808 3.919566 2.172428 3.439474 6.897862 8.296194 8.526967 3.507026 5.167658 4.279665 5.265053 5.381851 4.350218 0.000000 4.933443 10.572091 6.660311 5.863168 7.469166 6.650593 4.734141 3.445456 5.005841 6.006364 6.539752 8.549665 2.172961 3.920559 9.874402 1.095739 3.437236 2.181087 10.753413 11.931361 11.797535 4.928862 6.293059 8.369238 8.691671 7.647484 2.501671 5.015247 0.000000 6.584278 9.179243 5.174859 6.045220 6.409382 5.221882 4.766450 3.442489 5.760888 4.901500 5.716177 6.766191 3.916845 2.173718 8.214576 3.437209 1.095743 2.178853 9.013325 10.374241 10.425219 5.355278 6.844641 6.206292 6.709890 7.007739 5.012916 2.491409 4.346574 0.000000 6.552206 10.626450 6.729494 6.713860 7.655738 6.738261 5.490037 3.937664 6.160397 6.258978 6.892018 8.376741 3.444095 3.446069 9.834647 2.182511 2.180630 1.095682 10.750111 12.030479 11.926841 5.904131 7.316333 8.035536 8.312980 8.005325 4.349161 4.342871 2.516637 2.513680 0.000000 7.415930 3.336036 5.288015 5.465840 3.942187 4.066481 6.386338 7.397889 6.393586 5.091236 4.324129 3.072766 8.659739 7.357337 2.203290 9.713594 8.575816 9.681133 1.088302 2.277743 3.331563 6.981774 5.824020 2.870786 3.930279 4.583579 8.936202 6.562214 10.687622 8.786280 10.633651 0.000000 9.104737 3.335381 7.886530 7.194252 5.577612 6.469722 8.648703 9.732141 8.289202 7.554703 6.311545 4.802499 10.864024 9.836141 3.336302 11.956567 11.033523 12.038533 2.275309 1.088056 2.208332 9.234470 7.193659 5.121998 5.401750 5.775195 10.995085 9.137625 12.851081 11.287205 12.984924 2.757784 0.000000 9.019312 2.119082 8.897860 6.984882 5.144500 6.921607 8.999391 9.850873 8.312630 8.205368 6.287327 4.565255 10.779574 9.988896 3.269259 11.735044 11.014852 11.847468 3.356151 2.279403 1.086315 9.780960 6.679506 5.387704 4.746750 4.883569 10.886548 9.477332 12.519073 11.295955 12.704332 4.394427 2.787862 0.000000 0.6899676 0.1386587 0.1356016 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= 226 226 226 226 226 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 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= 11628 NPrTT= 60511 LenC2= 9849 LenP2D= 31638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.03D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -967.653301197840 -967.227111854192 0.426189343648 -967.885863519731 -0.658751665539 -968.009765177765 -0.123901658034 -968.058143656117 -0.048378478352 -968.069061790344 -0.010918134227 -968.070439074784 -0.001377284440 -968.070549632714 -0.000110557930 -968.070581983721 -0.000032351007 -968.070685031582 -0.000103047861 -968.070684432515 0.000000599066 -968.070685586971 -0.000001154455 -968.070685650272 -0.000000063302 -968.070685686027 -0.000000035755 -968.070685688611 -0.000000002584 -968.070685688857 -0.000000000246 -968.070685688932 -0.000000000075 -968.070685688930 0.000000000002 -968.070685689 18 9.642917131216e+02 -5.384963187630e+03 1.889513247744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.38195823e-01 -1.34893065e+00 -6.47868317e-01 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040504684 -0.045837517 0.045033374 -0.001441237 0.001302849 0.001005179 -0.006556655 0.078778127 0.014547093 0.004918699 0.019791719 -0.010875528 -0.008099779 0.014671454 0.013054602 0.006539936 -0.002835821 -0.009690501 0.003297198 0.010629409 0.016667007 0.000189972 0.001548446 0.005457645 0.048116958 0.022863141 -0.036323655 0.014357774 -0.077739785 -0.011545874 -0.006754418 -0.010667977 0.000176925 -0.011565433 0.006753208 -0.017949375 -0.001469638 0.000763406 0.004825180 0.004322242 -0.001976026 -0.003531569 -0.003971398 -0.004554973 -0.012722228 -0.009305862 0.001913388 0.004797302 0.001402532 -0.001829334 -0.010068290 -0.008718736 0.000303869 -0.006017714 0.004216224 0.004458691 0.005353448 -0.004356730 0.003681436 0.001856487 0.004057775 -0.006474160 -0.002947205 0.001710226 -0.006172288 -0.013520967 -0.002411410 0.000372317 0.001192375 0.002803118 -0.013916011 0.007692029 -0.000614277 0.003684874 0.008189711 -0.002884620 -0.003875413 -0.001270379 0.001040778 0.000466814 0.004074869 0.004156697 -0.000360962 -0.002107811 -0.003762544 0.000801336 0.001653110 0.000139322 -0.000550230 -0.004309682 -0.003914567 0.000228223 -0.002640496 -0.006541395 0.003584244 0.000012718 0.007016805 0.004220568 0.006882490 0.014587129 -0.004027022 0.003049730 0.078778127 0.016229455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -968.088548071245 -968.088717546289 -0.000169475044 -968.088715516129 0.000002030160 -968.088718479960 -0.000002963831 -968.088860416789 -0.000141936830 -968.088860330287 0.000000086503 -968.088860713159 -0.000000382872 -968.088860867546 -0.000000154388 -968.088860911030 -0.000000043484 -968.088860912773 -0.000000001743 -968.088860912862 -0.000000000088 -968.088860912903 -0.000000000041 -968.088860913 12 9.635816988997e+02 -5.336888189598e+03 1.865823896344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.843050 -18.771490 -18.745755 -14.074970 -14.065871 -14.000492 -10.051246 -10.037999 -10.007629 -9.973656 -9.967655 -9.967054 -9.937999 -9.931832 -9.923395 -9.922641 -9.910112 -9.909886 -9.909568 -9.909039 -9.907460 -1.028982 -0.991203 -0.958086 -0.939440 -0.870664 -0.833730 -0.785778 -0.745626 -0.736734 -0.722004 -0.678198 -0.668346 -0.651391 -0.614384 -0.590249 -0.563117 -0.554409 -0.552068 -0.536099 -0.517072 -0.502671 -0.491316 -0.478738 -0.472223 -0.456422 -0.435924 -0.425003 -0.413016 -0.404905 -0.397880 -0.393676 -0.389612 -0.386188 -0.379560 -0.377707 -0.374579 -0.365359 -0.361387 -0.352505 -0.336410 -0.324636 -0.323067 -0.306805 -0.304441 -0.264473 -0.262707 -0.244002 -0.240275 -0.232636 -0.227610 -0.224012 -0.218745 -0.203921 -0.095170 -0.053358 -0.049664 -0.042625 -0.032836 0.003597 0.009041 0.017404 0.053043 0.069806 0.082055 0.087361 0.097957 0.099547 0.105146 0.116769 0.122401 0.128486 0.131412 0.134797 0.137917 0.143310 0.144757 0.146519 0.153138 0.166024 0.168386 0.177738 0.197521 0.202381 0.207793 0.211930 0.216586 0.222675 0.239088 0.243309 0.248347 0.265681 0.268534 0.270653 0.276850 0.278859 0.291305 0.294266 0.298101 0.300846 0.314654 0.324424 0.326885 0.333122 0.334687 0.340657 0.348830 0.350010 0.353082 0.354648 0.365048 0.369261 0.382060 0.385560 0.391345 0.395904 0.399531 0.402791 0.410822 0.412245 0.414805 0.426065 0.429059 0.443830 0.445399 0.450517 0.464286 0.467423 0.477923 0.487617 0.495787 0.503024 0.523719 0.537036 0.555859 0.559870 0.578489 0.580914 0.596349 0.610087 0.615411 0.622506 0.628341 0.650153 0.660267 0.662436 0.684575 0.696326 0.708157 0.720752 0.729659 0.741835 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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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85914 0.97579 0.86329 1.16933 1.17533 1.02749 0.38226 0.35376 0.28178 1.13240 0.85929 0.95802 0.89051 1.03812 1.17363 1.20520 0.21468 0.34593 0.42988 1.13255 0.85911 0.97875 0.86027 1.23103 1.05536 1.07790 0.40970 0.21101 0.37526 1.15915 0.83108 0.82925 0.71300 1.03700 1.01341 1.07621 0.22793 0.22899 0.27982 1.15912 0.83120 0.82210 0.71466 1.04228 0.98632 1.08765 0.26295 0.15611 0.30660 1.15962 0.83045 0.87361 0.71786 1.01039 0.95362 1.01265 0.22472 -0.03334 0.30550 1.17424 0.81397 0.72377 0.67395 0.88305 0.86847 0.91868 0.12023 0.06838 0.18215 1.17442 0.81395 0.75404 0.40981 0.84768 0.84220 0.87910 -0.03148 0.06374 -0.15014 1.17459 0.81399 0.79347 0.26652 0.79576 0.87450 0.79334 0.11693 0.13532 0.07524 1.17454 0.81394 0.78863 0.33628 0.84469 0.87603 0.75661 0.19276 0.05469 0.20016 1.17442 0.81446 0.78691 0.15308 0.83458 0.88944 0.80959 0.07255 0.07083 0.11871 1.17423 0.81422 0.72767 0.71410 0.84386 0.95327 0.87413 0.05207 0.21442 0.12897 1.17438 0.81404 0.75159 0.55914 0.86729 0.82328 0.92668 0.06465 0.18634 0.20508 1.17439 0.81400 0.75205 0.57713 0.89385 0.83309 0.88696 0.15262 0.21846 0.06596 1.17445 0.81406 0.77167 0.31225 0.87121 0.76984 0.88239 -0.12497 -0.01430 0.16644 1.17442 0.81413 0.75537 0.52739 0.88522 0.82489 0.89329 0.14840 0.20479 -0.00004 1.17442 0.81412 0.75519 0.52903 0.86874 0.82105 0.91414 0.03501 0.16339 0.16454 1.17442 0.81416 0.75581 0.53493 0.88394 0.81558 0.90231 0.14270 0.14382 0.07290 1.17435 0.81421 0.75135 0.53780 0.87822 0.93750 0.81483 0.06729 0.20639 0.21379 1.17438 0.81426 0.75566 0.48055 0.90840 0.88782 0.82909 0.12491 0.03340 0.24325 1.17447 0.81417 0.77339 0.45882 0.76017 0.95042 0.82869 0.08286 0.12436 0.19968 0.50364 0.20232 0.48639 0.18812 0.49865 0.20670 0.50878 0.24302 0.49305 0.19151 0.51251 0.21746 0.51501 0.21888 0.51581 0.25509 0.51568 0.25559 0.51577 0.25372 0.50915 0.21550 0.50973 0.23307 0.51011 0.22923 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.220694 -0.247651 -0.190950 -0.395859 -0.368997 -0.055071 -0.426890 0.396674 0.160341 -0.038330 0.275418 -0.496949 -0.372481 -0.368499 0.376959 -0.227871 -0.239615 -0.240577 -0.395737 -0.251705 -0.167033 0.294041 0.325498 0.294649 0.248203 0.315432 0.270031 0.266118 0.229101 0.228725 0.230513 0.275347 0.257203 0.260656 0.00000 1.40966494e+00 -1.83394519e+00 -9.25277753e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5830 -4.6614 -2.3518 6.3323 -99.3073 -128.8863 -125.0506 -0.5955 9.9040 -1.2924 18.4408 -11.1382 -7.3025 -0.5955 9.9040 -1.2924 58.7780 -67.9304 -79.5600 26.9472 -29.7757 -14.7942 -13.8312 16.2407 -25.1232 0.0511 -7500.5930 -1047.9454 -1200.2878 226.2007 420.1807 154.9089 -13.5149 234.7769 79.6537 -1553.2160 -1668.7111 -372.3355 37.5309 80.5701 0.2391 0 -968.0888609 9.889E-9 6.852E-6 13.7102709,-8.2810106,-5.4292602,-0.4427702,7.3633579,-0.9608744 C01 [X(C15H13N3O3)] 1.4096649 -1.8339452 -0.9252778 @ -0.000004770 -0.000004029 0.000000349 0.000005374 0.000001450 -0.000005879 -0.000003001 0.000003185 0.000004358 -0.000009331 -0.000007357 0.000002548 -0.000005763 0.000001865 -0.000018796 -0.000016332 -0.000014642 0.000010454 0.000001634 -0.000016411 -0.000002749 -0.000010461 0.000003404 0.000006236 0.000010394 0.000003937 -0.000003917 0.000014546 -0.000002968 -0.000000910 0.000010254 0.000024590 0.000000635 -0.000003010 -0.000008790 -0.000011814 -0.000000215 0.000001050 -0.000003501 0.000002672 0.000003036 -0.000011508 0.000008628 0.000002042 -0.000014299 -0.000001349 0.000001367 -0.000009306 0.000002078 0.000003802 0.000005549 -0.000001747 -0.000001369 0.000002712 -0.000008040 -0.000011288 0.000011894 -0.000000145 0.000011588 0.000006407 -0.000004961 -0.000004143 0.000001164 -0.000002506 -0.000002582 0.000002276 0.000002802 -0.000001867 -0.000001513 0.000000355 0.000004531 0.000017843 0.000008129 -0.000000652 0.000006044 0.000000999 0.000001051 0.000003224 -0.000000546 -0.000000427 -0.000003152 -0.000002194 0.000001764 0.000006042 0.000000371 0.000000636 -0.000002888 0.000001813 0.000003707 0.000000689 0.000000121 0.000004399 -0.000001428 0.000005585 -0.000000217 0.000001391 -0.000000487 -0.000001695 0.000002416 -0.000000896 0.000001031 -0.000000574 270.17879999999985 AuxInfo=1/0/N:18,16,17,20,13,14,19,21,12,8,15,7,9,10,11,5,4,6,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:34O1OO1NNN2CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s3s6s7;s4s5s6;s5;s8;s8;s2s12;s13;s14;s16s17;s15;s19;s2s20;s7;s4;s12;s12;s5;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000218113 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17879999999985 0 1 AuxInfo=1/0/N:18,16,17,20,13,14,19,21,12,8,15,7,9,10,11,5,4,6,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:34O1OO1NNN2CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s3s6s7;s4s5s6;s5;s8;s8;s2s12;s13;s14;s16s17;s15;s19;s2s20;s7;s4;s12;s12;s5;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2892.inp" -scrdir="/scratch/" chk=000218113-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 000218113 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000153 0.000038 0.088106 0.029629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.138329e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1539.3937780822 236 556 236 74 74 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 0 270.17879999999985 AuxInfo=1/0/N:18,16,17,20,13,14,19,21,12,8,15,7,9,10,11,5,4,6,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:34O1OO1NNN2CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s3s6s7;s4s5s6;s5;s8;s8;s2s12;s13;s14;s16s17;s15;s19;s2s20;s7;s4;s12;s12;s5;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.449327 0.000000 4.700506 7.114601 0.000000 2.319437 5.243035 4.033589 0.000000 4.677582 3.150171 4.668287 2.358430 0.000000 4.152693 5.001252 2.331928 2.418083 2.345790 0.000000 2.475508 7.159311 2.442515 2.471637 4.164788 2.526022 0.000000 3.237409 7.879460 3.304283 3.301095 4.754311 3.334933 1.553061 0.000000 1.257784 6.597653 3.668481 1.409758 3.674027 2.911442 1.530413 2.507028 0.000000 3.714772 6.353052 1.259629 2.805422 3.628326 1.404975 1.549505 2.570628 2.563077 0.000000 3.610327 4.375241 3.504705 1.413521 1.372575 1.328107 2.812433 3.576856 2.472833 2.360524 0.000000 6.052988 2.476060 5.012791 3.750015 1.482877 2.836527 5.156402 5.693014 4.964049 4.241321 2.497208 0.000000 3.198688 8.849642 4.616374 3.964050 5.701996 4.619309 2.561804 1.419129 2.992975 3.888641 4.599939 6.796351 0.000000 4.574525 7.925528 3.377882 4.114108 4.921924 3.432797 2.594708 1.416478 3.677937 2.886677 3.933250 5.550363 2.446255 0.000000 6.834709 1.419402 5.820548 4.596794 2.482462 3.828590 6.164080 6.932205 5.843809 5.172993 3.489876 1.496619 8.036786 6.904696 0.000000 4.508518 9.745899 5.664777 5.140245 6.623459 5.664057 3.868244 2.456082 4.332325 5.025301 5.661636 7.627118 1.411605 2.824849 8.971087 0.000000 5.568262 8.916885 4.713359 5.256746 5.966300 4.748507 3.890463 2.453728 4.830405 4.299164 5.135823 6.543407 2.821141 1.413866 7.974976 2.441889 0.000000 5.548112 9.780111 5.710981 5.696008 6.743097 5.722781 4.394431 2.841984 5.101067 5.196259 5.892687 7.519492 2.450670 2.453012 8.947505 1.414454 1.412548 0.000000 7.421961 2.286153 5.913611 5.344158 3.562707 4.317740 6.655405 7.609703 6.447513 5.503531 4.256131 2.657477 8.792584 7.611132 1.384333 9.819572 8.780073 9.818491 0.000000 8.348487 2.285105 7.276868 6.326738 4.567443 5.651531 7.883029 8.882378 7.493958 6.829752 5.404160 3.771165 9.994537 8.961912 2.283830 11.042416 10.119713 11.103679 1.449883 0.000000 8.334278 1.407923 7.870518 6.243997 4.346003 5.949908 8.113422 8.988814 7.541696 7.230372 5.428077 3.661370 9.990350 9.089452 2.266176 10.967124 10.155189 11.046483 2.277212 1.383417 0.000000 2.642815 8.030355 2.583312 3.321888 5.143629 3.385087 1.103950 2.167765 2.135489 2.161829 3.773549 6.110028 2.853009 3.256328 7.005671 4.173063 4.458782 4.832689 7.348768 8.553886 8.886113 0.000000 2.507035 5.098909 5.026565 1.024927 2.579518 3.325170 3.399521 4.145060 2.075071 3.815481 2.134922 4.047698 4.579086 5.003681 4.722026 5.696780 6.042800 6.347495 5.535373 6.322334 6.067012 4.156575 0.000000 6.111063 3.389995 4.219266 3.925985 2.078094 2.306458 4.787466 5.312646 4.922160 3.642115 2.523675 1.101434 6.551825 5.017376 2.138231 7.375855 6.056708 7.165179 2.854857 4.196694 4.398013 5.690352 4.466292 0.000000 6.695236 2.676450 5.795086 4.396532 2.114195 3.627691 5.816739 6.102950 5.626745 5.003043 3.235652 1.105518 7.131418 5.802705 2.149236 7.792465 6.600152 7.557692 3.413281 4.344269 3.986017 6.838435 4.619692 1.793938 0.000000 4.733227 3.040721 5.553681 2.528941 1.021169 3.266196 4.722901 5.262768 3.931988 4.441240 2.082538 2.156071 6.014876 5.558050 2.843679 6.904526 6.510957 7.129848 4.012551 4.750578 4.259717 5.688650 2.333817 2.994228 2.502842 0.000000 2.541047 9.064157 5.025296 3.921972 5.967972 5.016567 2.743547 2.179780 2.769440 4.255743 4.840682 7.197524 1.096075 3.439002 8.323403 2.177840 3.917215 3.443372 9.038763 10.159678 10.140265 2.805593 4.384982 7.046506 7.615471 6.169917 0.000000 5.061142 7.415841 2.775965 4.211528 4.597960 2.886807 2.811811 2.184621 3.991901 2.477212 3.676903 4.972411 3.443353 1.094949 6.287808 3.919565 2.172428 3.439474 6.897862 8.296194 8.526966 3.507025 5.167658 4.279664 5.265053 5.381851 4.350218 0.000000 4.933442 10.572091 6.660310 5.863167 7.469165 6.650592 4.734140 3.445456 5.005841 6.006363 6.539751 8.549664 2.172960 3.920557 9.874401 1.095739 3.437236 2.181086 10.753412 11.931361 11.797534 4.928861 6.293058 8.369237 8.691671 7.647484 2.501671 5.015247 0.000000 6.584278 9.179244 5.174858 6.045219 6.409382 5.221882 4.766450 3.442489 5.760889 4.901499 5.716177 6.766191 3.916845 2.173718 8.214575 3.437208 1.095743 2.178852 9.013325 10.374241 10.425219 5.355278 6.844641 6.206292 6.709891 7.007739 5.012916 2.491410 4.346572 0.000000 6.552206 10.626450 6.729494 6.713859 7.655738 6.738261 5.490037 3.937664 6.160398 6.258978 6.892018 8.376740 3.444095 3.446069 9.834647 2.182511 2.180630 1.095681 10.750111 12.030479 11.926840 5.904131 7.316332 8.035536 8.312980 8.005324 4.349161 4.342871 2.516637 2.513679 0.000000 7.415930 3.336036 5.288014 5.465840 3.942186 4.066481 6.386338 7.397888 6.393586 5.091236 4.324128 3.072765 8.659739 7.357336 2.203289 9.713593 8.575816 9.681133 1.088302 2.277743 3.331563 6.981774 5.824020 2.870785 3.930278 4.583579 8.936201 6.562213 10.687621 8.786280 10.633650 0.000000 9.104738 3.335381 7.886531 7.194252 5.577612 6.469722 8.648704 9.732141 8.289202 7.554704 6.311545 4.802500 10.864025 9.836142 3.336302 11.956567 11.033523 12.038533 2.275310 1.088056 2.208332 9.234471 7.193659 5.121999 5.401751 5.775196 10.995085 9.137625 12.851081 11.287206 12.984924 2.757785 0.000000 9.019312 2.119082 8.897860 6.984883 5.144500 6.921607 8.999392 9.850873 8.312630 8.205368 6.287328 4.565255 10.779575 9.988896 3.269259 11.735044 11.014853 11.847469 3.356150 2.279403 1.086315 9.780961 6.679507 5.387705 4.746750 4.883569 10.886548 9.477331 12.519073 11.295955 12.704332 4.394427 2.787862 0.000000 C15H13N3O3 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 0 270.17879999999985 AuxInfo=1/0/N:18,16,17,20,13,14,19,21,12,8,15,7,9,10,11,5,4,6,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:34O1OO1NNN2CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s3s6s7;s4s5s6;s5;s8;s8;s2s12;s13;s14;s16s17;s15;s19;s2s20;s7;s4;s12;s12;s5;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6899676 0.1386587 0.1356016 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 9849 LenP2D= 31638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.03D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -967.678144929037 -966.962868248091 0.715276680946 -967.635477231928 -0.672608983838 -967.888449271578 -0.252972039650 -968.055940541337 -0.167491269759 -968.081944041992 -0.026003500655 -968.088174042829 -0.006230000837 -968.088610721844 -0.000436679014 -968.088749610583 -0.000138888740 -968.088756324456 -0.000006713872 -968.088879630632 -0.000123306176 -968.088878182872 0.000001447760 -968.088880209846 -0.000002026974 -968.088880194567 0.000000015279 -968.088880243026 -0.000000048459 -968.088880253153 -0.000000010127 -968.088880253643 -0.000000000490 -968.088880253729 -0.000000000085 -968.088880253711 0.000000000018 -968.088880254 19 9.635816264926e+02 -5.336888180888e+03 1.865823896060e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728718. 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= 27966 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= 1.20D-14 1.00D-09 XBig12= 3.82D+02 7.16D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.41D+02 1.60D+00. 102 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 7.36D-01 7.17D-02. 102 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 7.40D-04 2.03D-03. 87 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.49D-07 2.78D-05. 16 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 8.70D-12 2.13D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.40D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 514 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.724 -4.575 160.835 -5.085 -8.073 156.889 376.928 4.885 334.529 -0.965 -39.621 363.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2705.400S 2017-11-29T17:42:46.000+01:00 -18.84305 -18.77149 -18.74575 -14.07497 -14.06589 -14.00050 -10.05126 -10.03800 -10.00763 -9.97366 -9.96767 -9.96706 -9.93800 -9.93182 -9.92341 -9.92265 -9.91010 -9.90988 -9.90956 -9.90903 -9.90746 -1.02898 -0.99120 -0.95809 -0.93944 -0.87067 -0.83373 -0.78578 -0.74563 -0.73673 -0.72200 -0.67820 -0.66835 -0.65139 -0.61438 -0.59024 -0.56312 -0.55441 -0.55207 -0.53610 -0.51708 -0.50267 -0.49132 -0.47874 -0.47222 -0.45643 -0.43593 -0.42500 -0.41302 -0.40490 -0.39788 -0.39367 -0.38961 -0.38619 -0.37956 -0.37771 -0.37458 -0.36536 -0.36139 -0.35250 -0.33641 -0.32463 -0.32306 -0.30680 -0.30444 -0.26448 -0.26271 -0.24400 -0.24028 -0.23264 -0.22761 -0.22402 -0.21875 -0.20392 -0.09517 -0.05336 -0.04966 -0.04263 -0.03284 0.00359 0.00904 0.01740 0.05304 0.06981 0.08204 0.08736 0.09793 0.09957 0.10515 0.11677 0.12243 0.12849 0.13142 0.13481 0.13791 0.14330 0.14480 0.14652 0.15312 0.16602 0.16839 0.17777 0.19747 0.20238 0.20779 0.21191 0.21656 0.22253 0.23911 0.24332 0.24828 0.26566 0.26853 0.27068 0.27687 0.27884 0.29140 0.29423 0.29812 0.30080 0.31462 0.32447 0.32688 0.33312 0.33469 0.34064 0.34882 0.35000 0.35308 0.35466 0.36502 0.36928 0.38209 0.38554 0.39136 0.39593 0.39953 0.40288 0.41079 0.41224 0.41484 0.42608 0.42905 0.44382 0.44538 0.45049 0.46429 0.46742 0.47792 0.48764 0.49577 0.50303 0.52370 0.53703 0.55584 0.55986 0.57848 0.58091 0.59633 0.61007 0.61540 0.62248 0.62832 0.65014 0.66022 0.66241 0.68458 0.69636 0.70811 0.72074 0.72967 0.74185 0.76852 0.77157 0.77579 0.79479 0.79752 0.81196 0.83109 0.83975 0.86247 0.87149 0.88644 0.90454 0.91006 0.92188 0.92764 0.94041 0.95823 0.97599 0.98910 1.00307 1.02174 1.03860 1.07192 1.09423 1.10547 1.11508 1.13100 1.13492 1.14495 1.19650 1.20323 1.24246 1.28210 1.31759 1.35298 1.38503 1.40322 1.43664 1.50128 1.50534 1.67991 1.68865 1.74055 22.28595 22.34932 22.37423 22.41955 22.45616 22.50193 22.55653 22.55730 22.56064 22.61333 22.62885 22.66920 22.68307 22.70066 22.77360 31.42268 31.48147 31.54069 41.47761 41.53578 41.57028 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.220655 -0.247647 -0.190947 -0.395759 -0.369054 -0.055072 -0.427104 0.397090 0.160313 -0.038221 0.275340 -0.496934 -0.372627 -0.368807 0.377116 -0.227898 -0.239625 -0.240597 -0.395733 -0.251770 -0.167042 0.294009 0.325468 0.294629 0.248202 0.315460 0.270029 0.266218 0.229129 0.228755 0.230525 0.275319 0.257244 0.260647 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 21 O O O N N N C C C C C C C C C C C C C C C -0.220655 -0.247647 -0.190947 -0.070290 -0.053593 -0.055072 -0.133095 0.397090 0.160313 -0.038221 0.275340 0.045897 -0.102598 -0.102588 0.377116 0.001231 -0.010870 -0.010072 -0.120413 0.005474 0.093605 0.00000 -1.52564283e+00 -4.03844276e-02 -1.96912808e+00 2.48723514e+02 -4.57491240e+00 1.60835039e+02 -5.08467108e+00 -8.07340861e+00 1.56888953e+02 -11.3227 -3.3807 -1.9495 0.0005 0.0006 0.0009 4.5818 16.0202 22.9545 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 -2.1591 15.9245 22.9366 36.8346 37.9592 107.3976 118.2023 123.6428 159.1355 174.1987 191.4212 225.0964 280.4117 295.4510 319.6761 359.4468 400.1368 436.5039 452.4755 461.5229 483.5668 503.6781 532.8850 593.8938 600.6640 612.8686 628.1412 629.4556 651.3319 689.0010 700.5351 710.9926 715.6853 730.9244 743.0416 748.8367 831.4492 850.7476 855.5375 867.2597 873.3961 885.6378 892.8567 906.4144 929.1071 938.1753 978.7779 989.0203 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