Gaussian 09 GINC-KIMIK2119 CBGUSER 000121592 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.0784219999998 0 1 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,13,14,11,12,10,9,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(11,12)(15,16)(17,18,19,20)(21,22)/CRV:15.1,16.1,21.4,22.4/rA:51P4P4OOOOO1O1ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;;s1s10;s2s10;s10;s9s13;s3;s4;s5;s6;s15;s16;s17;s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-659.inp" -scrdir="/scratch/" chk=000121592.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121592 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 31 31 16 16 16 16 16 16 16 14 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 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 0 0 0 0 0 0 0 2 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 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 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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 2 2 3 4 5 6 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 7 11 5 6 8 12 15 16 17 18 14 39 11 12 13 23 24 25 26 14 27 28 29 30 19 31 32 20 33 34 21 35 36 22 37 38 40 41 42 43 44 45 46 47 48 49 50 51 1.6215 1.6209 1.5014 1.7878 1.6206 1.62 1.5024 1.7892 1.4168 1.4167 1.4165 1.4166 1.4217 0.9723 1.4648 1.4651 1.4678 1.0957 1.0925 1.0957 1.0906 1.5203 1.0898 1.1001 1.092 1.0954 1.5139 1.0943 1.0944 1.514 1.093 1.0943 1.5139 1.094 1.0942 1.5137 1.0923 1.0944 1.0936 1.095 1.095 1.0936 1.095 1.0952 1.0934 1.095 1.095 1.0936 1.095 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 14 11 11 12 1 1 1 10 10 23 2 2 2 10 10 25 10 10 10 14 14 27 9 9 9 13 13 29 3 3 3 19 19 31 4 4 4 20 20 33 5 5 5 21 21 35 6 6 6 22 22 37 15 15 15 40 40 41 16 16 16 43 43 44 17 17 17 46 46 47 18 18 18 49 49 50 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 7 11 7 11 11 6 8 12 8 12 12 15 16 17 18 39 12 13 13 10 23 24 23 24 24 10 25 26 25 26 26 14 27 28 27 28 28 13 29 30 29 30 30 19 31 32 31 32 32 20 33 34 33 34 34 21 35 36 35 36 36 22 37 38 37 38 38 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 102.5578 114.0325 103.4997 114.8632 103.8989 116.325 103.9808 112.8718 104.781 114.2283 104.4803 115.3286 118.9016 118.5044 121.1577 118.6848 107.1007 111.8901 109.095 110.3496 104.2074 112.1375 106.8956 113.0347 113.1804 107.2911 103.0631 112.1414 108.4285 112.3462 113.5369 107.3253 110.6679 114.8119 110.546 107.8538 109.4366 103.191 108.7441 106.9916 108.2578 113.3226 110.6911 108.6549 109.0058 109.3332 109.2769 110.2725 110.0971 108.8372 109.0084 109.9795 109.7757 110.3201 108.6589 109.0786 109.0132 109.2465 109.1834 110.3514 110.2097 108.8152 109.0098 110.0987 109.5559 110.4313 108.8621 108.8622 110.94 110.6119 110.5978 108.8459 108.8432 106.8893 110.9832 110.6529 110.5009 108.8786 108.8426 106.8686 110.9406 110.6131 110.5964 108.8493 108.8463 106.8821 110.8816 110.6358 110.8684 108.8134 108.6823 106.8399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 4 7 11 3 7 11 3 3 3 4 4 4 7 7 7 6 8 12 5 8 12 5 5 5 6 6 6 8 8 8 1 1 1 1 1 1 2 2 2 2 2 2 39 39 39 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 10 10 10 27 27 27 28 28 28 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 5 5 5 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 15 15 15 16 16 16 10 23 24 10 23 24 10 23 24 17 17 17 18 18 18 10 25 26 10 25 26 10 25 26 19 31 32 20 33 34 21 35 36 22 37 38 13 29 30 1 23 24 1 23 24 2 25 26 2 25 26 14 27 28 14 27 28 9 29 30 9 29 30 9 29 30 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 172.1501 47.3322 -79.9974 27.5513 151.8207 -79.9962 -154.1194 83.2817 -34.0359 -47.2762 -169.875 72.8074 80.002 -42.5968 -159.9144 170.5961 46.2623 -80.002 29.63 153.0838 -79.9934 -175.2783 63.6716 -54.653 -66.2397 172.7101 54.3856 59.9987 -61.0515 -179.376 -179.9977 59.3912 -59.6347 -179.9989 58.9329 -61.0878 179.9959 59.3366 -59.5558 179.9956 58.715 -60.9754 178.7286 -58.5294 58.4073 -80.9925 41.016 163.2518 156.6171 -81.3743 40.8615 157.2504 -81.8389 40.1832 -81.0782 39.8325 161.8547 -76.6924 160.9365 44.7203 159.9957 37.6245 -78.5917 179.2597 60.4201 -61.9361 -54.3912 -173.2308 64.413 57.1946 -61.645 175.9988 179.9471 59.0535 -59.1722 -60.0201 179.0863 60.8606 60.0902 -60.8034 -179.0291 179.7581 58.7668 -59.3981 -59.3819 179.6268 61.4619 60.1521 -60.8392 -179.0041 179.9497 59.0506 -59.1661 -60.0711 179.0298 60.8131 60.1345 -60.7647 -178.9813 179.0322 58.2026 -60.1475 -59.89 179.2804 60.9302 59.5716 -61.258 -179.6082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 306 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 51 51 51 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= 19701 NPrTT= 95813 LenC2= 17098 LenP2D= 50256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.66D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00164 0.00253 0.00503 0.00576 0.00582 0.00587 0.00609 0.00656 0.00887 0.01125 0.01195 0.01239 0.01421 0.01519 0.01726 0.01988 0.02135 0.02962 0.03957 0.04913 0.05402 0.05491 0.05538 0.05559 0.05599 0.05617 0.05689 0.05718 0.05721 0.05730 0.05747 0.05781 0.05787 0.05815 0.05819 0.05828 0.05890 0.05929 0.05991 0.06043 0.06194 0.06507 0.07139 0.08045 0.08331 0.08979 0.09754 0.10041 0.10214 0.10495 0.11220 0.11314 0.11351 0.11375 0.12391 0.13002 0.13316 0.13469 0.13548 0.13580 0.13689 0.13789 0.13864 0.14117 0.14984 0.15810 0.15975 0.15986 0.16000 0.16001 0.16002 0.16008 0.16013 0.16032 0.16058 0.16128 0.16224 0.16316 0.17028 0.19866 0.20326 0.20981 0.21389 0.22006 0.22044 0.22290 0.22703 0.24321 0.24660 0.24841 0.25082 0.25532 0.26299 0.26842 0.28182 0.29594 0.30934 0.31095 0.31113 0.31224 0.32059 0.33442 0.33784 0.34116 0.34225 0.34234 0.34240 0.34242 0.34244 0.34244 0.34264 0.34279 0.34318 0.34321 0.34331 0.34336 0.34360 0.34390 0.34399 0.34408 0.34414 0.34434 0.34485 0.34557 0.34621 0.34708 0.34854 0.35049 0.35149 0.35432 0.35828 0.38473 0.40437 0.42126 0.43019 0.44006 0.44327 0.46131 0.46837 0.47209 0.47893 0.51581 0.69099 0.74110 0.78654 1.96420 RFO step: Lambda=-4.55407821D-08. 1 2 3 0.00133810 0.00000159 0.00000000 0.00000051 0.00000003 0.00000003 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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.30483 3.30191 3.01897 3.65483 3.28683 3.26042 3.02744 3.64618 2.82441 2.81953 2.82752 2.84431 2.74772 1.90564 2.71006 2.72839 2.79666 2.09399 2.08193 2.09665 2.08378 2.96961 2.09226 2.09150 2.08796 2.10329 2.88417 2.09091 2.09146 2.88375 2.09590 2.09086 2.88392 2.09045 2.09129 2.88152 2.08750 2.09082 2.09001 2.08531 2.08478 2.08992 2.08471 2.08412 2.09003 2.08517 2.08472 2.09063 2.08558 2.08385 1.85115 2.01014 1.73387 1.91989 1.94484 1.99334 1.89149 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0.00041 0.00057 0.00056 0.00055 0.00057 0.00055 0.00054 0.00054 0.00052 0.00051 0.00150 0.00153 0.00154 -0.00136 -0.00151 -0.00145 0.00058 0.00058 0.00058 -0.00027 -0.00026 -0.00024 0.00000 0.00003 0.00002 -0.00091 -0.00088 -0.00078 0.00009 0.00012 0.00022 0.00060 0.00053 0.00063 -0.00038 -0.00045 -0.00035 -0.00094 -0.00088 -0.00089 0.00006 0.00012 0.00011 0.00014 0.00009 0.00018 0.00006 0.00001 0.00010 0.00010 0.00005 0.00014 0.00003 0.00001 0.00003 0.00007 0.00005 0.00007 -0.00008 -0.00010 -0.00008 0.00010 0.00014 0.00016 0.00030 0.00035 0.00036 0.00015 0.00020 0.00021 0.00007 0.00008 0.00008 0.00006 0.00007 0.00007 0.00006 0.00007 0.00007 -0.00043 -0.00038 -0.00039 -0.00043 -0.00038 -0.00039 -0.00042 -0.00037 -0.00038 0.00005 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00006 0.00005 0.00003 -0.00004 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00009 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 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0.00012 0.00012 0.00013 0.00008 0.00009 0.00009 0.00063 0.00057 0.00062 -0.00046 -0.00042 -0.00054 0.00034 0.00035 0.00036 0.00044 0.00045 0.00046 0.00035 0.00037 0.00038 0.00067 0.00069 0.00069 -0.00004 -0.00003 -0.00003 -0.00070 -0.00073 -0.00070 0.00026 0.00022 0.00024 0.00004 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 0.00002 -0.00026 -0.00026 -0.00024 -0.00027 -0.00028 -0.00026 -0.00007 -0.00016 -0.00009 -0.00005 -0.00014 -0.00008 0.00019 0.00030 0.00020 0.00027 0.00038 0.00028 0.00026 0.00037 0.00026 0.00005 0.00005 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00004 0.00003 0.00008 0.00007 0.00006 0.00001 0.00000 -0.00001 -0.00007 -0.00007 -0.00009 -0.00008 -0.00007 -0.00009 -0.00006 -0.00006 -0.00008 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00011 0.00005 -0.00002 0.00016 -0.00009 -0.00002 0.00005 0.00023 -0.00011 -0.00018 0.00004 0.00010 -0.00004 -0.00005 -0.00003 -0.00006 0.00005 0.00000 0.00000 0.00002 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-0.00001 0.00002 0.00004 -0.00195 -0.00177 -0.00199 0.00047 0.00046 0.00055 0.00059 0.00055 0.00057 0.00057 0.00052 0.00055 0.00044 0.00040 0.00042 0.00073 0.00057 0.00066 0.00008 0.00013 -0.00013 0.00091 0.00091 0.00091 0.00100 0.00100 0.00100 0.00089 0.00089 0.00089 0.00216 0.00221 0.00223 -0.00140 -0.00154 -0.00148 -0.00013 -0.00015 -0.00012 -0.00001 -0.00004 0.00000 0.00004 0.00003 0.00001 -0.00091 -0.00086 -0.00078 0.00011 0.00015 0.00024 0.00034 0.00027 0.00038 -0.00065 -0.00073 -0.00061 -0.00100 -0.00104 -0.00098 0.00000 -0.00003 0.00003 0.00034 0.00039 0.00038 0.00034 0.00039 0.00038 0.00036 0.00041 0.00040 0.00009 0.00006 0.00008 0.00008 0.00006 0.00008 -0.00007 -0.00009 -0.00007 0.00015 0.00018 0.00019 0.00038 0.00041 0.00042 0.00016 0.00020 0.00021 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00044 -0.00040 -0.00042 -0.00040 -0.00037 -0.00039 -0.00041 -0.00037 -0.00039 3.30494 3.30195 3.01896 3.65499 3.28674 3.26040 3.02749 3.64641 2.82431 2.81935 2.82756 2.84441 2.74769 1.90559 2.71003 2.72833 2.79671 2.09398 2.08193 2.09666 2.08377 2.96955 2.09228 2.09150 2.08796 2.10328 2.88418 2.09092 2.09149 2.88378 2.09592 2.09089 2.88392 2.09044 2.09129 2.88151 2.08751 2.09081 2.09001 2.08532 2.08478 2.08991 2.08472 2.08412 2.09003 2.08517 2.08472 2.09063 2.08559 2.08385 1.85116 2.01023 1.73381 1.91970 1.94482 1.99352 1.89152 1.98556 1.72330 1.90582 1.96269 1.98847 2.07883 2.09180 2.07833 2.13683 1.85993 2.09087 2.10654 2.08295 2.03112 1.76172 1.85970 1.97681 1.93322 1.88850 2.01513 1.76601 1.85265 1.96652 1.94195 1.91045 2.01796 1.88789 1.88290 1.86805 1.93605 1.86472 1.96069 1.83899 1.95438 1.92515 1.89416 1.88896 1.86350 1.90076 1.89205 1.95738 1.94852 1.89985 1.85396 1.91735 1.90236 1.93622 1.95726 1.89612 1.86259 1.90070 1.88791 1.95915 1.94798 1.90337 1.83670 1.90509 1.88971 1.93524 1.96261 1.93091 1.91833 1.93334 1.93224 1.89197 1.89360 1.89335 1.92050 1.92944 1.92983 1.89445 1.89550 1.89327 1.91734 1.93237 1.93251 1.89262 1.89388 1.89416 1.91047 1.94000 1.91477 1.89887 1.89402 1.90506 1.57166 -0.55593 -2.69327 0.77834 2.96277 -1.09133 -2.97039 1.16581 -0.80494 -1.02510 3.11110 1.14035 1.16353 -0.98345 -2.95420 1.56158 -0.56172 -2.67479 0.51270 2.68425 -1.37381 -3.03162 1.12295 -0.87120 -1.03987 3.11471 1.12056 1.14063 -0.98798 -2.98213 2.78262 0.66564 -1.39894 3.07164 0.97636 -1.09934 2.71976 0.60122 -1.46519 -3.12696 1.07831 -1.02479 1.21741 -2.96909 -0.91944 -1.24382 0.78672 2.91219 1.97901 -2.27363 -0.14816 2.22259 -2.04340 0.10980 -0.99915 1.01805 -3.11193 -1.63718 2.55247 0.54131 1.58529 -0.50824 -2.51941 -2.22226 2.01494 -0.05169 -0.11794 -2.16392 2.05263 1.91018 -0.13581 -2.20245 3.11122 1.02087 -1.08028 -1.09133 3.10150 1.00035 1.04618 -1.04417 3.13786 3.13163 1.03928 -1.05764 -1.06857 3.12226 1.02534 1.05512 -1.03723 -3.13415 3.10067 1.01076 -1.09095 -1.10153 3.09175 0.99004 1.04148 -1.04842 3.13305 3.13000 1.03194 -1.07669 -1.09552 3.08960 0.98097 1.07655 -1.02151 -3.13014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.006311 0.001338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.945009e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 2 2 3 4 5 6 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 7 11 5 6 8 12 15 16 17 18 14 39 11 12 13 23 24 25 26 14 27 28 29 30 19 31 32 20 33 34 21 35 36 22 37 38 40 41 42 43 44 45 46 47 48 49 50 51 1.7488 1.7473 1.5976 1.9341 1.7393 1.7253 1.6021 1.9295 1.4946 1.492 1.4963 1.5051 1.454 1.0084 1.4341 1.4438 1.4799 1.1081 1.1017 1.1095 1.1027 1.5714 1.1072 1.1068 1.1049 1.113 1.5262 1.1065 1.1068 1.526 1.1091 1.1064 1.5261 1.1062 1.1067 1.5248 1.1047 1.1064 1.106 1.1035 1.1032 1.1059 1.1032 1.1029 1.106 1.1034 1.1032 1.1063 1.1036 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 14 11 11 12 1 1 1 10 10 23 2 2 2 10 10 25 10 10 10 14 14 27 9 9 9 13 13 29 3 3 3 19 19 31 4 4 4 20 20 33 5 5 5 21 21 35 6 6 6 22 22 37 15 15 15 40 40 41 16 16 16 43 43 44 17 17 17 46 46 47 18 18 18 49 49 50 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 7 11 7 11 11 6 8 12 8 12 12 15 16 17 18 39 12 13 13 10 23 24 23 24 24 10 25 26 25 26 26 14 27 28 27 28 28 13 29 30 29 30 30 19 31 32 31 32 32 20 33 34 33 34 34 21 35 36 35 36 36 22 37 38 37 38 38 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 106.0629 115.1728 99.3436 110.0016 111.431 114.2097 108.3744 113.7662 98.7245 109.188 112.4634 113.9411 119.1138 119.8404 119.0768 122.4383 106.5643 119.8002 120.6945 119.3474 116.3772 100.9365 106.5601 113.261 110.7608 108.2033 115.4655 101.1867 106.1491 112.6691 111.2616 109.4603 115.6192 108.1699 107.8854 107.0295 110.9252 106.8413 112.3367 105.3707 111.9771 110.3024 108.5284 108.2289 106.772 108.9037 108.3987 112.1518 111.6415 108.8589 106.2197 109.8473 108.9977 110.9366 112.1488 108.6465 106.7195 108.903 108.1695 112.2489 111.6105 109.0558 105.2351 109.1525 108.2743 110.8806 112.4477 110.6345 109.9124 110.7714 110.7104 108.4011 108.4946 108.4816 110.037 110.5499 110.5698 108.5448 108.603 108.4769 109.8572 110.716 110.7241 108.4389 108.5111 108.5274 109.462 111.1559 109.7086 108.7977 108.5184 109.1497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 4 7 11 3 7 11 3 3 3 4 4 4 7 7 7 6 8 12 5 8 12 5 5 5 6 6 6 8 8 8 1 1 1 1 1 1 2 2 2 2 2 2 39 39 39 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 10 10 10 27 27 27 28 28 28 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 5 5 5 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 15 15 15 16 16 16 10 23 24 10 23 24 10 23 24 17 17 17 18 18 18 10 25 26 10 25 26 10 25 26 19 31 32 20 33 34 21 35 36 22 37 38 13 29 30 1 23 24 1 23 24 2 25 26 2 25 26 14 27 28 14 27 28 9 29 30 9 29 30 9 29 30 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 90.1614 -31.7508 -154.1987 44.5684 169.7277 -62.5603 -170.2248 66.7646 -46.1523 -58.7664 178.2231 65.3062 66.64 -56.3705 -169.2874 89.43 -32.2168 -153.2921 29.3708 153.7888 -78.706 -173.7511 64.2885 -49.968 -59.6373 178.4022 64.1457 65.3023 -56.6582 -170.9147 159.3084 38.0114 -80.2816 176.0723 56.0292 -62.9027 155.8383 34.4561 -83.9421 -179.1605 61.7852 -58.716 69.7506 -170.1179 -52.6807 -71.2137 45.1251 166.9007 113.383 -130.2783 -8.5027 127.3251 -117.0939 6.2688 -57.2094 58.3717 -178.2656 -93.746 146.3053 31.0708 90.83 -29.1186 -144.3532 -127.3452 115.4253 -2.9834 -6.7764 -124.0059 117.5854 109.4244 -7.805 -126.2138 178.2549 58.4879 -61.9006 -62.5335 177.6994 57.311 59.9457 -59.8213 179.7902 179.4209 59.5359 -60.6091 -61.2464 178.8686 58.7237 60.4447 -59.4403 -179.5853 177.6552 57.9118 -62.5066 -63.1118 177.1448 56.7264 59.6726 -60.0709 179.5107 179.3608 59.1485 -61.6659 -62.7457 177.042 56.2276 61.7054 -58.5069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.0784219999998 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,13,14,11,12,10,9,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(11,12)(15,16)(17,18,19,20)(21,22)/CRV:15.1,16.1,21.4,22.4/rA:51P4P4OOOOO1O1ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;;s1s10;s2s10;s10;s9s13;s3;s4;s5;s6;s15;s16;s17;s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3017392 0.1556990 0.1393847 -18.76826 -18.75602 -18.73004 -18.71028 -14.02386 -9.96413 -9.95261 -9.95153 -9.94644 -9.93932 -9.93572 -9.92978 -9.91541 -9.89705 -9.88603 -9.88286 -9.86392 -6.46996 -6.45611 -4.68666 -4.68617 -4.68274 -4.67281 -4.67229 -4.66904 -1.02214 -1.00574 -0.97043 -0.95562 -0.94598 -0.91193 -0.89651 -0.88123 -0.72567 -0.71257 -0.69969 -0.69322 -0.69081 -0.67681 -0.62277 -0.59562 -0.58345 -0.57640 -0.55963 -0.55158 -0.52696 -0.51426 -0.49293 -0.48547 -0.48260 -0.46879 -0.45515 -0.45137 -0.44447 -0.43557 -0.43049 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.48996 -76.47659 -18.78905 -18.78267 -18.77486 -18.76826 -18.75602 -18.73004 -18.71028 -14.02386 -9.96413 -9.95261 -9.95153 -9.94644 -9.93932 -9.93572 -9.92978 -9.91541 -9.89705 -9.88603 -9.88286 -9.86392 -6.46996 -6.45611 -4.68666 -4.68617 -4.68274 -4.67281 -4.67229 -4.66904 -1.02214 -1.00574 -0.97043 -0.95562 -0.94598 -0.91193 -0.89651 -0.88123 -0.72567 -0.71257 -0.69969 -0.69322 -0.69081 -0.67681 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-0.00815 -0.01441 -0.00949 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -4.4910 -0.2779 -3.1218 5.4765 -132.1398 -160.1653 -139.7012 15.9839 -8.3073 -0.8435 11.8623 -16.1632 4.3009 15.9839 -8.3073 -0.8435 -18.3067 -10.1643 1.5427 -39.5496 21.3679 -56.5427 -20.9483 -11.0912 46.7069 24.9775 -6378.3104 -2758.6655 -1910.8681 4.1700 -48.3308 203.1492 -146.7656 -2.6097 -7.0686 -1593.9913 -1338.4689 -743.2395 -21.2788 -37.7307 1.7595 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.0784219999998 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,13,14,11,12,10,9,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(11,12)(15,16)(17,18,19,20)(21,22)/CRV:15.1,16.1,21.4,22.4/rA:51P4P4OOOOO1O1ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;;s1s10;s2s10;s10;s9s13;s3;s4;s5;s6;s15;s16;s17;s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3140986 0.1431602 0.1291320 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= 280 281 282 282 283 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 95813 LenC2= 16871 LenP2D= 49135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.40D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 275 275 276 277 278 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1735.98057908443 -1735.80328543997 0.177293644459 -1736.52474222591 -0.721456785945 -1736.71346150565 -0.188719279738 -1736.85852415836 -0.145062652707 -1736.86771165139 -0.009187493033 -1736.86868686053 -0.000975209140 -1736.86880264733 -0.000115786803 -1736.86880753637 -0.000004889042 -1736.86878797425 0.000019562125 -1736.86878742746 0.000000546785 -1736.86878894849 -0.000001521030 -1736.86878945237 -0.000000503881 -1736.86878948827 -0.000000035897 -1736.86878949063 -0.000000002359 -1736.86878949086 -0.000000000228 -1736.86878949094 -0.000000000078 -1736.86878949099 -0.000000000049 -1736.86878949 18 1.732741526393e+03 -9.267940204972e+03 3.210295439732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401411. IVT= 282076 IEndB= 282076 NGot= 2818572288 MDV= 1878006918 LenX= 1878006918 LenY= 1877920041 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76691317e+00 -1.09353169e-01 -1.22820648e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 15 15 8 8 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 0.005724460 -0.030352455 -0.000773740 -0.021039380 0.008677716 -0.014324894 -0.051115504 -0.009037874 0.022433343 0.016429404 0.016527382 0.032792263 0.022098908 0.053508568 -0.001541008 -0.012132833 -0.003782025 0.037251343 0.044982734 0.078129674 -0.031371531 0.028743030 -0.083329361 0.029065814 0.014559348 -0.024826823 -0.016638553 -0.000848024 -0.017240420 -0.014814950 0.007895951 -0.011616317 -0.005955281 -0.012440340 0.000402459 -0.012981497 -0.007397242 -0.020698992 -0.000346593 0.001111235 0.009585635 0.008840373 -0.018690464 0.011121687 -0.022346200 -0.020506498 -0.012557808 0.029036724 0.023345237 -0.007077913 -0.013756937 -0.001227729 0.039460705 0.008384367 -0.002876848 -0.002941820 0.004947785 0.009367905 -0.000150190 0.001845361 -0.001227715 0.006451696 0.001664660 -0.005972246 -0.004337059 0.005181185 -0.000415975 0.002349029 -0.011075707 0.000569111 -0.007163450 0.003380839 0.006071474 -0.004290679 -0.009352844 -0.006931735 0.007331783 0.000074497 0.008212034 0.006867734 0.009634078 -0.006929901 -0.004207591 -0.011012954 -0.013418787 0.011322238 -0.003157644 0.002748502 0.012370225 0.006489028 0.002862787 -0.004911116 -0.010175344 0.003347991 0.007238775 -0.004026839 -0.002963653 -0.010794224 -0.003604244 -0.007910383 0.000981998 -0.003697271 -0.002487133 -0.005142477 -0.010229280 0.003405891 -0.008195286 0.001953068 -0.005389435 0.005390924 -0.008422760 0.007710869 0.002595698 -0.003151379 -0.004801522 -0.013274911 0.008734265 -0.002575100 0.001921165 -0.006103668 -0.001477874 0.005012857 0.003150372 -0.001854747 -0.006322000 -0.000078336 -0.005687935 -0.003461249 0.003034553 -0.001081464 0.005570562 0.002243068 0.005081734 -0.003404350 0.000736658 0.004837728 -0.002883371 -0.004453617 0.003417133 0.000198781 0.005032799 -0.002854531 0.004297776 -0.003944895 0.000995037 0.007074114 -0.001275599 0.004916985 -0.000944081 0.004947709 -0.006180490 -0.001445336 -0.002240587 0.083329361 0.016177573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1736.97850439894 -1736.97851197278 -0.000007573841 -1736.97851177749 0.000000195293 -1736.97851202132 -0.000000243833 -1736.97851202860 -0.000000007281 -1736.97851203242 -0.000000003819 -1736.97851203253 -0.000000000109 -1736.97851203258 -0.000000000048 -1736.97851203 8 1.729791357669e+03 -9.101472786978e+03 3.129328732387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401411. IVT= 282076 IEndB= 282076 NGot= 2818572288 MDV= 1878006918 LenX= 1878006918 LenY= 1877920041 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= 43365 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.484805 -76.483671 -18.791778 -18.790011 -18.788784 -18.780320 -18.743637 -18.739873 -18.714335 -14.034744 -9.972597 -9.965190 -9.963649 -9.961043 -9.956496 -9.938386 -9.932979 -9.924712 -9.899188 -9.894379 -9.894125 -9.875201 -6.455723 -6.455199 -4.673244 -4.672515 -4.672137 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0.169129 0.175108 0.179825 0.181312 0.182776 0.184156 0.189766 0.190208 0.191852 0.194880 0.198633 0.202322 0.206473 0.222239 0.223776 0.228077 0.243885 0.248686 0.254533 0.260286 0.265532 0.267286 0.270866 0.275537 0.278580 0.280922 0.286341 0.289223 0.292726 0.303682 0.306852 0.318044 0.320932 0.324148 0.325706 0.329137 0.337412 0.350271 0.355408 0.361096 0.367626 0.373817 0.381709 0.389198 0.406517 0.412871 0.423241 0.433380 0.438220 0.447121 0.456512 0.469136 0.493034 0.528984 0.537307 0.548156 0.557423 0.568189 0.596279 0.605218 0.611230 0.650464 0.665639 0.686991 0.697404 0.707020 0.729353 0.742862 0.754828 0.764164 0.772507 0.794557 0.807620 0.817950 0.829066 0.837402 0.848033 0.852421 0.859610 0.866422 0.871835 0.883377 0.901631 0.909554 0.920555 0.924934 0.935111 0.939023 0.945433 0.951998 0.963689 0.971750 0.979527 0.989202 1.009950 1.017200 1.031528 1.036979 1.045832 1.055761 1.065640 1.073202 1.074947 1.078775 1.082761 1.088637 1.092962 1.099115 1.102379 1.112819 1.124512 1.135536 1.141982 1.145173 1.159574 1.170624 1.191470 1.224257 1.228276 1.244870 1.260803 1.266256 1.284757 1.306993 1.329480 1.394765 1.422312 1.509938 1.523118 1.568337 1.582052 1.709130 1.725048 1.765014 4.689575 4.703096 4.749306 4.760589 4.779647 4.811519 6.266455 6.277984 22.467617 22.475066 22.483472 22.489792 22.514686 22.531345 22.565973 22.609886 22.615649 22.618776 22.634037 22.642656 31.468492 41.448673 41.456687 41.469190 41.480497 41.534433 41.546431 41.562374 166.633568 166.646346 106.132759 106.132517 29.118342 29.117884 29.118131 29.117791 29.119408 29.119386 29.118443 22.049377 15.956640 15.956460 15.960357 15.960664 15.960568 15.959798 15.958309 15.959801 15.956751 15.956502 15.956737 15.956440 15.606655 15.605742 14.671602 14.671628 14.670543 14.669524 14.675582 14.674415 2.480284 2.489198 2.646659 2.662265 2.347644 2.349527 2.505109 2.758396 1.601379 1.591903 1.562430 1.552206 1.546131 1.562318 1.771765 1.750184 1.653441 1.523433 1.604833 1.508403 1.807983 1.735963 1.438974 1.240545 1.566760 1.540399 1.383163 1.057769 1.163368 1.212232 1.374097 1.249482 1.454326 1.334500 1.333359 1.584703 1.474513 1.623928 1.513710 1.448079 1.434376 1.255684 1.468117 1.358371 1.431564 1.503724 1.239117 1.262259 1.236019 1.290348 1.363735 1.570274 1.719285 1.888760 2.018032 2.032944 2.045539 2.026133 2.182444 2.136310 2.225725 2.219990 2.179863 2.242223 2.321931 2.185844 2.162953 3.115263 3.119138 2.346453 2.529085 1.995036 2.054199 2.113766 1.892634 1.757936 1.615347 1.780613 1.498920 1.641273 1.558269 1.422521 1.514926 1.309812 1.318662 1.469572 1.457065 1.467520 1.302758 1.429340 1.471881 1.509412 1.521051 1.414899 1.445817 1.300867 1.258690 1.081232 1.087921 1.131967 1.139227 1.311086 1.173836 1.492699 1.081974 1.222975 1.195673 1.279657 1.219847 1.269368 1.339546 1.289166 1.587628 1.410701 1.705883 1.339073 1.398596 1.366166 1.500986 1.485588 1.443037 1.514410 1.494173 1.628872 1.480309 1.309846 1.425043 1.391889 1.431905 1.328892 1.673314 1.993479 1.731785 1.661676 1.912167 1.934146 1.583281 2.055392 1.553247 2.247493 2.475201 2.012134 2.472450 1.985107 2.016741 2.439091 2.499934 2.320948 2.533454 2.374062 2.377258 2.490446 2.105219 2.307668 2.445116 2.319460 2.209699 2.315783 2.357045 2.411940 2.444736 2.380709 2.552455 2.626991 2.524758 2.573621 2.573529 2.653234 2.630511 2.619799 2.631599 2.571515 2.639735 2.742133 2.782143 2.751310 2.798813 2.899311 2.853427 2.845712 2.932341 2.843136 2.929394 2.961627 2.878503 2.970961 2.996644 2.966457 2.983800 2.936295 2.840712 2.875980 2.806545 2.971138 2.807193 2.874872 2.857123 2.588733 2.698235 2.804988 2.609877 2.707013 2.611830 2.668558 2.818487 2.736482 2.687922 2.720621 2.666713 2.842461 2.964885 2.794623 2.865419 2.852006 2.905725 2.911021 2.877454 2.937120 2.819812 2.749631 2.825720 2.670796 2.941960 2.880437 2.891401 3.185387 3.659840 4.737734 4.906141 4.879846 4.865601 5.081461 5.155730 5.100179 11.467624 11.474254 11.513536 11.518606 11.473096 11.470783 25.473588 25.477607 57.401872 57.403695 57.404544 57.404852 57.403180 57.397756 57.399768 57.381606 57.381418 57.381853 57.384433 57.381465 80.071385 105.850804 105.850797 105.851207 105.849624 105.844462 105.844438 105.847420 431.456138 431.470591 1.729791357669D+03 PT27496.800S 2017-08-28T01:41:44.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74220 1.22736 0.95340 1.02628 1.02931 0.17490 1.82965 1.83612 1.83076 0.16561 0.16329 0.16494 0.56093 0.64124 0.58004 0.22720 0.19347 0.22323 0.74219 1.22737 0.95328 1.02651 1.02984 0.17004 1.83139 1.83300 1.83203 0.16493 0.16427 0.16491 0.58575 0.59978 0.59186 0.26641 0.10298 0.28762 1.13215 0.85961 0.91310 0.95643 1.08449 1.30553 1.11505 0.31762 0.50916 0.35292 1.13222 0.85950 0.92091 0.97212 1.18744 1.24897 1.05031 0.40996 0.43748 0.27858 1.13214 0.85964 0.91123 0.95415 1.10966 1.20430 1.19461 0.31226 0.45516 0.41556 1.13222 0.85951 0.92302 0.96267 1.27751 1.02196 1.18717 0.47642 0.22432 0.42378 1.13252 0.85918 0.94909 1.01114 1.15584 1.07253 1.16745 0.45059 0.37303 0.46659 1.13252 0.85917 0.95045 1.00781 1.16490 1.05008 1.18152 0.46238 0.35750 0.46999 1.13228 0.85953 0.94208 0.90453 1.25760 0.98894 1.21970 0.46482 0.23416 0.42977 1.15939 0.83082 0.83014 0.75906 0.87887 0.93555 1.20609 0.01330 0.07944 0.36630 1.17413 0.81409 0.71605 0.77576 0.86056 0.93832 0.93637 0.12241 0.19799 0.27343 1.17410 0.81409 0.71357 0.78683 0.86239 0.95017 0.92950 0.12530 0.26044 0.18692 1.17424 0.81412 0.73257 0.63351 0.97647 0.77550 0.92165 0.19385 0.01656 0.13678 1.17434 0.81419 0.75012 0.58717 0.93173 0.73236 0.95275 0.17535 0.02020 0.20623 1.17433 0.81426 0.74814 0.57362 0.89560 0.97179 0.75281 0.05926 0.16169 0.06083 1.17432 0.81425 0.74899 0.57634 0.85070 0.89664 0.87582 0.09929 0.12112 0.05284 1.17434 0.81427 0.74902 0.56967 0.83033 0.93162 0.85483 0.06494 0.12135 0.09782 1.17431 0.81425 0.74854 0.58438 0.98312 0.68442 0.96012 0.12828 0.00726 0.13855 1.17419 0.81434 0.72789 0.66824 0.86268 0.93725 0.93467 0.10868 0.22626 0.21626 1.17419 0.81431 0.72665 0.67877 0.93372 0.93700 0.86516 0.20679 0.23115 0.11576 1.17420 0.81434 0.72820 0.66682 0.90497 0.89515 0.93382 0.17307 0.15836 0.22155 1.17419 0.81430 0.72673 0.68086 0.93273 0.91770 0.88591 0.22228 0.18663 0.15435 0.51145 0.20759 0.51101 0.20564 0.51228 0.21684 0.50597 0.16868 0.50900 0.16664 0.51946 0.27812 0.53016 0.30209 0.51939 0.25074 0.52518 0.27686 0.51801 0.24000 0.52639 0.27913 0.51884 0.24419 0.52484 0.28357 0.51807 0.24118 0.52145 0.24630 0.52009 0.25188 0.49923 0.15233 0.51174 0.27364 0.51154 0.25301 0.51281 0.26479 0.51244 0.28290 0.51178 0.25929 0.51080 0.24566 0.51211 0.27731 0.51165 0.25366 0.51265 0.26176 0.51257 0.28352 0.51276 0.26809 0.51120 0.23191 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 P P O O O O O O O N 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 H H H H H H H H H H H H 1.430077 1.425833 -0.546074 -0.497498 -0.548714 -0.488572 -0.637955 -0.636321 -0.433404 -0.058935 -0.809096 -0.803296 -0.375272 -0.344424 -0.212341 -0.210316 -0.208166 -0.223241 -0.670457 -0.683504 -0.670473 -0.695671 0.280966 0.283343 0.270882 0.325349 0.324354 0.202423 0.167746 0.229868 0.197962 0.241988 0.194489 0.236968 0.191593 0.240753 0.232246 0.228036 0.348432 0.214615 0.235452 0.222407 0.204661 0.228924 0.243547 0.210583 0.234690 0.225592 0.203912 0.219150 0.256891 0.00000 -18.78032 -18.74364 -18.73987 -18.71434 -14.03474 -9.97260 -9.96519 -9.96365 -9.96104 -9.95650 -9.93839 -9.93298 -9.92471 -9.89919 -9.89438 -9.89412 -9.87520 -6.45572 -6.45520 -4.67324 -4.67251 -4.67214 -4.67172 -4.66980 -4.66923 -0.95920 -0.95533 -0.92492 -0.91757 -0.89229 -0.87984 -0.87280 -0.86905 -0.71097 -0.70076 -0.69087 -0.68739 -0.68363 -0.67513 -0.61284 -0.58021 -0.57140 -0.56722 -0.55347 -0.54624 -0.52677 -0.51384 -0.47723 -0.46577 -0.46352 -0.45497 -0.44760 -0.43200 -0.42681 -0.42600 -0.41937 -0.41406 -0.40299 -0.39927 -0.38731 -0.38159 -0.37794 -0.37568 -0.36934 -0.35847 -0.35556 -0.35123 -0.34980 -0.34403 -0.34310 -0.33929 -0.33365 -0.33264 -0.32577 -0.32407 -0.31715 -0.31223 -0.30568 -0.30054 -0.28918 -0.27933 -0.26549 -0.25886 -0.25228 -0.25064 -0.24710 -0.24105 -0.23641 -0.23179 -0.22527 -0.19557 -0.17688 -0.04479 -0.03803 -0.01227 0.00368 0.03013 0.03680 0.03850 0.04234 0.05643 0.06741 0.07359 0.08330 0.08409 0.09161 0.09531 0.09677 0.10191 0.10500 0.10849 0.11474 0.11862 0.12177 0.12869 0.13335 0.14257 0.14429 0.14539 0.15372 0.15859 0.16010 0.16192 0.16395 0.16600 0.16913 0.17511 0.17983 0.18131 0.18278 0.18416 0.18977 0.19021 0.19185 0.19488 0.19863 0.20232 0.20647 0.22224 0.22378 0.22808 0.24388 0.24869 0.25453 0.26029 0.26553 0.26729 0.27087 0.27554 0.27858 0.28092 0.28634 0.28922 0.29273 0.30368 0.30685 0.31804 0.32093 0.32415 0.32571 0.32914 0.33741 0.35027 0.35541 0.36110 0.36763 0.37382 0.38171 0.38920 0.40652 0.41287 0.42324 0.43338 0.43822 0.44712 0.45651 0.46914 0.49303 0.52898 0.53731 0.54816 0.55742 0.56819 0.59628 0.60522 0.61123 0.65046 0.66564 0.68699 0.69740 0.70702 0.72935 0.74286 0.75483 0.76416 0.77251 0.79456 0.80762 0.81795 0.82907 0.83740 0.84803 0.85242 0.85961 0.86642 0.87184 0.88338 0.90163 0.90955 0.92055 0.92493 0.93511 0.93902 0.94543 0.95200 0.96369 0.97175 0.97953 0.98920 1.00995 1.01720 1.03153 1.03698 1.04583 1.05576 1.06564 1.07320 1.07495 1.07877 1.08276 1.08864 1.09296 1.09912 1.10238 1.11282 1.12451 1.13554 1.14198 1.14517 1.15957 1.17062 1.19147 1.22426 1.22828 1.24487 1.26080 1.26626 1.28476 1.30699 1.32948 1.39477 1.42231 1.50994 1.52312 1.56834 1.58205 1.70913 1.72505 1.76501 4.68958 4.70310 4.74931 4.76059 4.77965 4.81152 6.26645 6.27798 22.46762 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74236 1.22713 0.95617 1.02468 1.05197 0.32772 1.82733 1.83302 1.82709 0.16613 0.16394 0.16631 0.52739 0.60662 0.52363 0.22199 0.21187 0.28705 0.74233 1.22718 0.95563 1.02512 1.05085 0.30563 1.82967 1.82932 1.82871 0.16534 0.16533 0.16567 0.55985 0.55339 0.54806 0.29758 0.15738 0.26125 1.13246 0.85938 0.93574 0.96871 1.03561 1.07932 1.27484 0.36140 0.37328 0.51798 1.13249 0.85931 0.93970 0.97362 1.18613 1.17327 1.02254 0.44286 0.41538 0.36000 1.13245 0.85938 0.93605 0.97149 0.98294 1.22446 1.18453 0.27442 0.48322 0.48616 1.13247 0.85934 0.93873 0.97061 1.26319 1.00015 1.12362 0.49627 0.28456 0.44447 1.13269 0.85912 0.95807 1.02519 1.09855 1.04196 1.18058 0.45806 0.40833 0.50707 1.13263 0.85920 0.95096 1.02232 1.14199 1.01916 1.17799 0.50331 0.39397 0.49024 1.13233 0.85950 0.94233 0.90850 0.97484 1.18160 1.28782 0.20842 0.45074 0.52455 1.15906 0.83142 0.80444 0.64004 0.90099 0.98810 1.20924 -0.00664 0.11630 0.38629 1.17429 0.81424 0.71680 0.79846 0.84272 0.89468 0.91601 0.12166 0.19233 0.23016 1.17428 0.81423 0.71487 0.80999 0.83910 0.94063 0.87667 0.09823 0.23917 0.18244 1.17439 0.81418 0.73775 0.62704 0.96494 0.77183 0.88229 0.26764 0.06718 0.08865 1.17442 0.81426 0.74207 0.61601 0.81321 0.91523 0.85264 0.10484 0.18223 0.09287 1.17446 0.81427 0.74929 0.60305 0.87843 0.73483 0.95290 0.08255 0.07578 0.15120 1.17446 0.81423 0.74975 0.60677 0.85528 0.82894 0.88252 0.12305 0.10990 0.07545 1.17446 0.81426 0.74943 0.60663 0.66525 0.97930 0.92133 0.02285 0.17748 0.10776 1.17447 0.81417 0.75055 0.63066 0.97027 0.63708 0.95667 0.15320 0.02480 0.13233 1.17423 0.81437 0.72778 0.67353 0.88408 0.92604 0.90545 0.14893 0.21235 0.18612 1.17422 0.81436 0.72670 0.68478 0.93467 0.93203 0.85150 0.22274 0.21817 0.10456 1.17423 0.81437 0.72788 0.67362 0.90363 0.93053 0.88181 0.17771 0.22370 0.14542 1.17423 0.81434 0.72714 0.68125 0.93213 0.91643 0.86918 0.22307 0.19817 0.13315 0.50654 0.20350 0.50687 0.22507 0.50512 0.21067 0.50309 0.20376 0.50837 0.23251 0.51615 0.27271 0.51865 0.28378 0.51117 0.26785 0.51153 0.24793 0.51578 0.27211 0.51745 0.28091 0.51455 0.25808 0.51081 0.24353 0.51587 0.27337 0.50651 0.20626 0.51656 0.27933 0.45799 0.16087 0.50666 0.28198 0.50885 0.26313 0.50877 0.26260 0.50675 0.28520 0.50814 0.26123 0.50743 0.24070 0.50665 0.28273 0.50862 0.26077 0.50882 0.26289 0.50689 0.29109 0.50910 0.26999 0.50634 0.23168 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 P P O O O O O O O N 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 H H H H H H H H H H H H 1.307600 1.331698 -0.538707 -0.505296 -0.535100 -0.513414 -0.669622 -0.691766 -0.470625 -0.029229 -0.701346 -0.689598 -0.395886 -0.307801 -0.216761 -0.220333 -0.218741 -0.244197 -0.652883 -0.663720 -0.652889 -0.669083 0.289954 0.268054 0.284208 0.293156 0.259120 0.211142 0.197562 0.220982 0.240544 0.212118 0.201643 0.227367 0.245662 0.210758 0.287227 0.204107 0.381136 0.211362 0.228013 0.228626 0.208042 0.230625 0.251864 0.210622 0.230610 0.228291 0.202020 0.220910 0.261976 0.00000 -1.46537398e+00 1.05423282e+00 -1.21563134e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7246 2.6796 -3.0898 5.5317 -123.9661 -163.1501 -148.8094 12.2271 -8.0664 11.6919 21.3424 -17.8415 -3.5009 12.2271 -8.0664 11.6919 16.7495 89.3831 32.5363 -48.2603 68.7377 -1.1823 -18.2917 14.6766 -17.1024 30.3531 -6739.8603 -2889.7941 -2043.0134 308.1989 19.3448 447.2223 332.4001 79.9482 199.6921 -1614.7467 -1562.2732 -831.5132 18.7641 13.3017 128.3702 0 -1736.978512 8.949E-9 1.347E-5 15.8675666,-13.2647451,-2.6028215,9.0905668,-5.9971363,8.6926583 C01 [X(C12H29N1O7P2)] -1.465374 1.0542328 -1.2156313 @ 0.000011611 -0.000017696 0.000020027 0.000009481 0.000052342 -0.000015686 -0.000019728 0.000005604 -0.000032300 -0.000038272 -0.000013446 -0.000002411 -0.000036569 -0.000011619 0.000017725 0.000002167 -0.000031558 0.000022677 0.000012909 0.000018015 0.000008633 0.000021855 -0.000018255 0.000000010 0.000007233 0.000021774 -0.000005399 0.000017414 0.000002199 0.000035566 -0.000010533 -0.000012895 -0.000018907 -0.000034944 -0.000004196 -0.000014697 0.000002030 0.000000783 0.000006271 -0.000004764 -0.000006412 0.000017895 -0.000003561 -0.000000128 0.000009369 0.000060885 0.000042935 -0.000018406 0.000041192 -0.000005501 -0.000003444 -0.000012220 0.000006215 -0.000000666 0.000000236 0.000002537 -0.000005045 -0.000003914 0.000000269 0.000010477 -0.000006534 -0.000009282 0.000002717 -0.000002472 0.000002129 -0.000002209 0.000000101 -0.000004385 -0.000003684 -0.000003230 0.000003770 0.000000277 0.000007145 -0.000007275 -0.000002975 0.000008648 -0.000007268 -0.000006063 0.000000412 0.000002719 -0.000002828 -0.000006667 -0.000001552 0.000003008 -0.000000151 -0.000003781 0.000005258 0.000004020 -0.000001246 0.000000236 0.000002933 0.000002038 -0.000003367 0.000004640 0.000009247 -0.000003670 -0.000009458 -0.000006437 -0.000000320 -0.000007511 0.000003952 0.000001076 -0.000003185 -0.000002798 0.000003936 0.000001668 -0.000004825 -0.000001715 0.000002087 0.000005944 -0.000011659 0.000001233 0.000001453 -0.000005932 -0.000028441 -0.000023792 0.000017326 0.000001500 0.000003054 -0.000003057 -0.000000497 0.000000943 -0.000002246 0.000000979 0.000000783 -0.000004879 -0.000001093 0.000004865 -0.000000953 -0.000002917 0.000007313 0.000000523 0.000000321 0.000004480 0.000000177 0.000002483 -0.000006514 0.000003481 0.000002581 -0.000004079 -0.000003704 0.000001912 -0.000007185 -0.000000703 0.000003881 0.000002595 -0.000003036 0.000004158 0.000000887 -0.000000742 -0.000001055 0.000003279 -0.000005963 332.0784219999998 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,13,14,11,12,10,9,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(11,12)(15,16)(17,18,19,20)(21,22)/CRV:15.1,16.1,21.4,22.4/rA:51P4P4OOOOO1O1ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;;s1s10;s2s10;s10;s9s13;s3;s4;s5;s6;s15;s16;s17;s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000121592 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C12H29NO7P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.0784219999998 0 1 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,13,14,11,12,10,9,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(11,12)(15,16)(17,18,19,20)(21,22)/CRV:15.1,16.1,21.4,22.4/rA:51P4P4OOOOO1O1ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;;s1s10;s2s10;s10;s9s13;s3;s4;s5;s6;s15;s16;s17;s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5017.inp" -scrdir="/scratch/" chk=000121592-Freq.chk nprocshared=8 mem=21GB #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 000121592 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 31 31 16 16 16 16 16 16 16 14 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 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 0 0 0 0 0 0 0 2 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 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 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| 0.000367 0.000093 0.057174 0.024179 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.824093e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2505.3741917113 294 668 294 97 97 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 51 51 51 1.00e+00 60 F C12H29NO7P2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.0784219999998 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,13,14,11,12,10,9,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(11,12)(15,16)(17,18,19,20)(21,22)/CRV:15.1,16.1,21.4,22.4/rA:51P4P4OOOOO1O1ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;;s1s10;s2s10;s10;s9s13;s3;s4;s5;s6;s15;s16;s17;s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3140986 0.1431602 0.1291320 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= 19701 NPrTT= 95813 LenC2= 16871 LenP2D= 49135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.40D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 275 275 276 276 276 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1736.10892965811 -1735.41782692678 0.691102731329 -1736.37034418472 -0.952517257931 -1736.80244342856 -0.432099243848 -1736.94655017915 -0.144106750584 -1736.97363975333 -0.027089574188 -1736.97705996611 -0.003420212773 -1736.97804611322 -0.000986147116 -1736.97830323612 -0.000257122897 -1736.97831472350 -0.000011487375 -1736.97826029931 0.000054424181 -1736.97825342812 0.000006871191 -1736.97826250693 -0.000009078802 -1736.97826235697 0.000000149959 -1736.97826256566 -0.000000208693 -1736.97826258330 -0.000000017641 -1736.97826258408 -0.000000000786 -1736.97826258422 -0.000000000135 -1736.97826258432 -0.000000000098 -1736.97826258426 0.000000000053 -1736.97826258 20 1.729792656311e+03 -9.101474718399e+03 3.129329607792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953401903. IVT= 282568 IEndB= 282568 NGot= 2818572288 MDV= 1878006426 LenX= 1878006426 LenY= 1877919549 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= 43365 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 2818571480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953134227. 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 2.84D+02 5.19D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.03D+02 1.42D+00. 153 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.83D-01 4.82D-02. 153 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 6.16D-05 4.93D-04. 83 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 6.06D-09 1.14D-05. 8 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 5.39D-13 8.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 703 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.120 2.176 209.335 3.864 -2.397 192.584 381.382 1.100 375.322 3.060 -10.482 326.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4445.600S 2017-08-28T01:51:12.000+02:00 -76.48478 -76.48365 -18.79177 -18.79000 -18.78879 -18.78029 -18.74361 -18.73981 -18.71433 -14.03477 -9.97259 -9.96519 -9.96364 -9.96103 -9.95650 -9.93839 -9.93298 -9.92471 -9.89918 -9.89437 -9.89413 -9.87520 -6.45570 -6.45518 -4.67322 -4.67250 -4.67212 -4.67171 -4.66978 -4.66921 -0.95919 -0.95533 -0.92491 -0.91757 -0.89229 -0.87984 -0.87280 -0.86903 -0.71097 -0.70076 -0.69086 -0.68739 -0.68364 -0.67514 -0.61284 -0.58021 -0.57140 -0.56721 -0.55347 -0.54624 -0.52677 -0.51384 -0.47723 -0.46578 -0.46351 -0.45498 -0.44760 -0.43199 -0.42681 -0.42600 -0.41937 -0.41406 -0.40299 -0.39927 -0.38730 -0.38159 -0.37794 -0.37567 -0.36934 -0.35847 -0.35555 -0.35123 -0.34980 -0.34403 -0.34310 -0.33929 -0.33365 -0.33264 -0.32577 -0.32408 -0.31715 -0.31223 -0.30568 -0.30054 -0.28918 -0.27932 -0.26548 -0.25885 -0.25227 -0.25063 -0.24710 -0.24103 -0.23638 -0.23177 -0.22525 -0.19558 -0.17688 -0.04477 -0.03801 -0.01217 0.00372 0.03016 0.03681 0.03848 0.04239 0.05648 0.06742 0.07358 0.08332 0.08408 0.09162 0.09533 0.09676 0.10190 0.10500 0.10850 0.11475 0.11863 0.12178 0.12869 0.13335 0.14256 0.14430 0.14539 0.15374 0.15861 0.16010 0.16191 0.16395 0.16600 0.16913 0.17511 0.17983 0.18132 0.18277 0.18416 0.18975 0.19020 0.19186 0.19488 0.19863 0.20231 0.20647 0.22225 0.22377 0.22810 0.24390 0.24872 0.25453 0.26034 0.26557 0.26727 0.27088 0.27554 0.27860 0.28093 0.28633 0.28925 0.29277 0.30372 0.30692 0.31808 0.32094 0.32419 0.32570 0.32915 0.33740 0.35029 0.35544 0.36108 0.36765 0.37382 0.38172 0.38920 0.40649 0.41290 0.42326 0.43339 0.43829 0.44714 0.45658 0.46918 0.49305 0.52902 0.53742 0.54820 0.55742 0.56836 0.59627 0.60526 0.61130 0.65048 0.66566 0.68702 0.69741 0.70705 0.72934 0.74286 0.75482 0.76416 0.77251 0.79456 0.80767 0.81797 0.82909 0.83743 0.84806 0.85243 0.85964 0.86644 0.87183 0.88338 0.90165 0.90959 0.92057 0.92495 0.93511 0.93902 0.94545 0.95199 0.96367 0.97174 0.97955 0.98920 1.01001 1.01724 1.03154 1.03699 1.04586 1.05577 1.06566 1.07322 1.07495 1.07879 1.08276 1.08864 1.09298 1.09912 1.10237 1.11282 1.12453 1.13553 1.14198 1.14517 1.15957 1.17063 1.19147 1.22426 1.22828 1.24487 1.26083 1.26626 1.28474 1.30699 1.32949 1.39475 1.42234 1.50995 1.52315 1.56833 1.58207 1.70916 1.72507 1.76504 4.68960 4.70311 4.74934 4.76061 4.77967 4.81155 6.26648 6.27800 22.46762 22.47507 22.48346 22.48980 22.51469 22.53135 22.56598 22.60989 22.61564 22.61878 22.63404 22.64266 31.46847 41.44868 41.45670 41.46922 41.48053 41.53445 41.54647 41.56238 166.63359 166.64637 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 P P O O O O O O O N 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 H H H H H H H H H H H H 1.307989 1.332802 -0.538634 -0.505342 -0.535347 -0.513667 -0.669805 -0.692161 -0.470676 -0.029374 -0.701504 -0.689636 -0.395840 -0.307661 -0.216637 -0.220236 -0.218579 -0.244344 -0.652913 -0.663609 -0.652896 -0.669033 0.289913 0.268049 0.284222 0.293066 0.259093 0.211171 0.197536 0.220870 0.240511 0.212106 0.201592 0.227331 0.245580 0.210706 0.287277 0.204083 0.381141 0.211357 0.228009 0.228617 0.208025 0.230588 0.251817 0.210624 0.230626 0.228296 0.202019 0.220914 0.261962 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 22 P P O O O O O O O N C C C C C C C C C C C C 1.307989 1.332802 -0.538634 -0.505342 -0.535347 -0.513667 -0.669805 -0.692161 -0.089535 -0.029374 -0.143542 -0.112348 0.074424 0.110746 0.235980 0.208687 0.237707 0.247016 0.015070 0.026821 0.016650 0.015863 0.00000 1.56343648e+00 -1.34969864e+00 -6.84210741e-01 2.60119657e+02 2.17633053e+00 2.09334771e+02 3.86400006e+00 -2.39735227e+00 1.92583786e+02 -20.5174 -12.5336 -6.8738 -0.0005 0.0012 0.0013 5.6296 15.1447 19.5691 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.6822 13.4592 18.1097 24.6647 34.4334 41.6477 43.3270 44.1592 50.2222 52.6433 54.1934 71.6607 77.5188 89.0755 112.7612 119.9045 123.4234 148.6384 156.5972 162.6119 176.5654 180.9797 213.5586 221.7455 230.1371 237.0577 242.1691 248.2149 255.0648 259.2183 262.7822 297.7409 306.6090 309.9602 342.0454 355.5352 376.7391 388.0199 395.6902 400.9051 430.5520 479.5217 495.0762 578.1762 593.8743 646.7160 654.8114 695.6467 705.5010 744.2029 767.4374 806.5345 806.8290 807.2638 823.9467 861.1900 868.5977 870.3236 874.5024 876.7427 889.4972 900.9343 980.1183 998.6833 1008.0526 1011.8521 1015.2002 1017.0834 1021.5937 1028.0909 1042.4295 1101.9479 1102.7574 1104.5483 1106.7248 1129.3861 1135.2461 1136.1791 1140.3476 1150.8327 1164.5410 1215.2069 1231.3158 1252.6404 1253.3460 1255.7302 1267.6470 1288.9216 1301.2084 1330.0812 1347.8117 1352.6882 1354.7854 1355.8466 1361.8599 1374.7846 1378.5296 1393.3348 1393.5639 1393.6253 1397.4095 1407.9695 1415.0822 1439.9987 1452.2118 1456.7441 1457.7180 1458.5065 1459.0337 1471.0300 1477.7582 1478.1423 1478.3813 1481.3721 1486.7358 1488.8397 1490.2489 1491.2092 2937.4624 2962.3060 2970.7062 2976.4594 2980.6947 2987.4731 2987.7680 2989.1514 2991.0377 2993.5478 2994.0460 2995.4994 3034.4958 3037.1643 3051.0209 3054.4950 3054.8204 3062.4130 3087.6571 3088.6532 3089.3888 3089.9855 3091.8953 3093.5646 3106.5860 3107.9485 3109.8801 3110.0416 3250.9584 3.2342 2.6721 3.4849 4.3335 4.6004 2.9192 2.9013 3.8241 2.5929 2.9928 3.3578 2.8910 2.7885 3.1043 4.7868 4.4567 3.6823 3.0049 3.0480 3.4214 6.5784 3.7183 3.1470 3.6259 1.9673 1.3478 1.4768 1.8792 1.3713 2.9324 2.3774 4.5605 5.0767 2.7323 4.2888 3.9553 3.7824 4.4252 3.8715 4.1741 2.5150 6.2218 6.5306 5.0387 4.9407 6.2032 5.8101 6.4870 5.3095 1.1873 1.7317 1.0981 1.0939 1.0949 1.0946 2.8997 3.6992 3.6018 3.3855 3.6043 2.3464 2.1936 4.1677 4.7398 2.7473 3.6001 3.3060 2.6676 3.4216 4.1915 1.9116 2.1963 2.1877 2.2079 2.2696 1.4200 1.4517 1.4504 1.4088 1.9361 1.6885 1.0726 1.0695 1.1457 1.1486 1.1406 1.1531 1.2189 1.1882 1.2160 1.5174 1.2622 1.2689 1.2538 1.2649 1.2210 1.6932 1.2472 1.2462 1.2481 1.2370 1.1104 1.1556 1.1261 1.1071 1.0391 1.0391 1.0407 1.0405 1.0784 1.0542 1.0505 1.0545 1.0656 1.0744 1.0696 1.0811 1.0809 1.0665 1.0650 1.0581 1.0650 1.0608 1.0531 1.0528 1.0519 1.0401 1.0398 1.0412 1.0368 1.0986 1.1045 1.1079 1.1076 1.1029 1.1088 1.0979 1.0978 1.0982 1.0981 1.0982 1.0978 1.1021 1.1023 1.1024 1.1023 1.0671 0.0001 0.0003 0.0007 0.0016 0.0032 0.0030 0.0032 0.0044 0.0039 0.0049 0.0058 0.0087 0.0099 0.0145 0.0359 0.0378 0.0330 0.0391 0.0440 0.0533 0.1208 0.0718 0.0846 0.1050 0.0614 0.0446 0.0510 0.0682 0.0526 0.1161 0.0967 0.2382 0.2812 0.1547 0.2956 0.2946 0.3163 0.3925 0.3571 0.3953 0.2747 0.8429 0.9431 0.9924 1.0267 1.5286 1.4678 1.8496 1.5570 0.3874 0.6009 0.4208 0.4196 0.4204 0.4378 1.2671 1.6444 1.6074 1.5254 1.6324 1.0938 1.0491 2.3589 2.7852 1.6448 2.1717 2.0075 1.6258 2.1039 2.6103 1.2239 1.5713 1.5675 1.5871 1.6379 1.0671 1.1023 1.1031 1.0794 1.5108 1.3491 0.9333 0.9553 1.0592 1.0631 1.0597 1.0917 1.1931 1.1853 1.2675 1.6241 1.3607 1.3722 1.3579 1.3822 1.3596 1.8958 1.4266 1.4259 1.4282 1.4232 1.2969 1.3634 1.3758 1.3756 1.2992 1.3009 1.3043 1.3051 1.3749 1.3564 1.3523 1.3578 1.3777 1.3992 1.3969 1.4146 1.4161 5.4222 5.5062 5.5019 5.5589 5.5530 5.5375 5.5374 5.5374 5.4825 5.4898 5.4990 5.4811 5.9604 6.0026 6.0763 6.0887 6.0641 6.1270 6.1669 6.1704 6.1754 6.1774 6.1855 6.1901 6.2670 6.2733 6.2819 6.2819 6.6445 1.8187 0.0359 0.9423 1.4037 0.1323 0.3332 0.8271 0.6701 2.6741 1.0457 1.5737 4.2829 2.2435 0.3299 19.8034 1.9027 3.4452 3.6557 13.8211 5.5287 11.4181 4.7416 15.8688 4.2013 4.5631 1.9254 3.1045 2.9391 1.5826 7.2727 10.6553 8.0351 10.0442 19.1621 13.4922 1.9788 21.4183 5.2332 14.5005 13.8974 10.1954 41.9274 40.2388 35.0377 19.7672 104.4427 70.9053 85.8366 42.4798 102.1636 44.4550 5.2468 3.2281 3.5855 10.1963 62.5632 305.0119 112.8803 92.0294 92.7203 106.2245 21.7770 14.0490 99.5247 61.0685 64.0218 338.2231 284.2071 20.7396 69.9787 60.1955 17.8505 11.7132 12.8303 15.2570 7.3389 5.3534 6.5598 4.6297 12.5415 72.7663 16.5353 4.0958 1.2324 0.2968 1.4119 2.5265 24.7800 31.3712 1.0632 22.8858 7.1061 5.6608 12.0723 4.1909 4.2676 79.6070 12.0998 23.5652 36.6185 34.1605 6.7748 26.1137 24.3295 59.6334 13.9697 1.9814 12.2721 13.7368 16.4852 6.4353 5.5890 0.6737 11.1521 16.2456 18.7650 1.7461 1.7960 46.2261 35.6346 30.2800 23.0775 57.5786 48.6891 30.8621 28.7740 41.5375 36.1937 30.3031 17.5274 26.2833 31.0600 10.8699 13.2547 67.3710 1.8514 22.9500 0.6701 31.6058 31.0377 24.3257 7.4021 35.2729 33.6115 34.8895 18.6525 303.4794 15 15 8 8 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.01 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