Gaussian 09 GINC-KIMIK2133 CBGUSER 000078239 EM64L-G09RevD.01 13-Jun-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 340.2469999999998 0 1 AuxInfo=1/0/N:27,26,25,24,23,20,13,14,21,18,19,17,10,16,8,22,12,6,15,11,7,9,5,4,1,3,2/E:(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.3,23.2,25.1/rA:47O1OONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s1s7;s5s6;s9;s11;s8;s8;s2s11;s12;s15;s13;s14;s12;s16s17;s3s18s19;s16;s20;s23s24;s2;s3;s6;s7;s10;s4;s13;s14;s17;s20;s18;s19;s21;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10646.inp" -scrdir="/scratch/" chk=000078239.chk nprocshared=8 mem=31GB #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 000078239 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 2 3 3 4 4 4 5 6 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 23 23 24 24 25 26 26 26 27 27 27 9 15 26 22 27 5 7 31 10 7 8 10 28 9 29 13 14 11 30 12 15 16 20 18 32 19 33 17 21 23 21 34 22 36 22 37 24 35 38 25 39 25 40 41 42 43 44 45 46 47 1.2428 1.3635 1.4257 1.3611 1.4269 1.353 1.4607 1.0176 1.291 1.5248 1.5082 1.498 1.0974 1.4919 1.0949 1.3962 1.3967 1.4627 1.0999 1.4045 1.3952 1.4152 1.4044 1.3949 1.0867 1.3949 1.0868 1.3918 1.4045 1.4043 1.3952 1.0867 1.3948 1.0866 1.3949 1.0845 1.3951 1.0855 1.0881 1.3952 1.088 1.3918 1.0862 1.086 1.0934 1.0945 1.0937 1.0949 1.0952 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 22 5 5 7 4 7 7 7 8 8 10 4 4 4 6 6 9 6 6 13 1 1 7 5 5 6 9 9 12 11 11 16 8 8 18 8 8 19 2 2 11 12 12 21 15 15 21 13 13 22 14 14 22 12 12 24 16 16 17 3 3 18 16 16 25 20 20 25 23 23 24 2 2 2 42 42 43 3 3 3 45 45 46 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 7 31 31 10 8 10 28 10 28 28 6 9 29 9 29 29 13 14 14 7 11 11 6 30 30 12 15 15 16 20 20 18 32 32 19 33 33 11 17 17 21 23 23 21 34 34 22 36 36 22 37 37 24 35 35 17 38 38 18 19 19 25 39 39 25 40 40 24 41 41 42 43 44 43 44 44 45 46 47 46 47 47 116.9802 117.0739 112.6197 111.4267 112.8049 105.9468 113.9127 99.1165 113.0131 113.6634 109.9357 106.6416 101.8643 107.0131 109.8028 113.0257 114.1475 110.3975 120.1218 120.108 119.7702 118.8787 121.1255 119.9958 115.9029 123.2081 120.8761 121.532 117.7789 120.6891 119.2652 121.4587 119.2761 120.1162 120.7516 119.1322 120.1175 121.2064 118.6709 121.1378 118.8218 120.0404 119.2839 119.2812 121.4349 120.0411 120.4452 119.5137 120.0041 119.6645 120.3313 119.9891 116.1811 123.8296 120.6754 122.0629 117.2534 120.6803 120.534 118.7858 119.9787 120.0184 120.0028 120.6824 120.5418 118.7758 120.0524 119.9649 119.9823 120.0325 119.9561 120.0113 108.2258 110.0333 111.5604 108.5546 108.591 109.8013 107.1682 111.549 111.5518 106.9786 106.971 112.2688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 26 26 15 15 15 27 27 22 22 22 7 31 5 5 5 31 31 31 4 4 8 8 8 10 10 10 28 28 28 7 7 10 10 28 28 7 7 8 8 28 28 4 4 6 6 29 29 6 6 14 14 6 6 13 13 1 1 7 7 9 9 15 15 9 9 12 12 11 11 20 20 11 11 16 16 8 8 32 32 8 8 33 33 2 2 11 11 12 12 23 23 12 12 21 21 15 15 34 34 13 13 36 36 14 14 37 37 12 12 35 35 16 16 39 39 20 20 40 40 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 15 15 26 26 26 22 22 27 27 27 5 5 7 7 7 7 7 7 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 11 17 42 43 44 18 19 45 46 47 10 10 6 9 29 6 9 29 6 30 4 9 29 4 9 29 4 9 29 13 14 13 14 13 14 5 30 5 30 5 30 1 11 1 11 1 11 18 32 18 32 19 33 19 33 12 15 12 15 16 20 16 20 2 17 2 17 21 23 21 23 24 35 24 35 22 36 22 36 22 37 22 37 21 34 21 34 17 38 17 38 25 39 25 39 16 38 16 38 3 19 3 19 3 18 3 18 25 40 25 40 24 41 24 41 23 41 23 41 89.997 -89.9417 -172.2132 69.3196 -52.8062 -179.997 -0.0225 -179.9491 63.2686 -63.1744 -16.0751 -143.9966 22.1891 141.0219 -99.1389 149.3822 -91.785 28.0542 2.5137 -176.185 -138.7778 106.7567 -20.5122 -17.7255 -132.191 100.5401 94.8119 -19.6536 -146.9225 -127.1698 52.841 120.2774 -59.7118 0.8353 -179.1539 10.5877 -170.6808 131.8218 -49.4467 -106.878 71.8535 -58.9871 120.9929 52.3379 -127.6821 -178.444 1.536 -179.9869 0.0798 0.0024 -179.9309 179.9937 0.8366 0.0044 -179.1526 89.9754 -89.9591 -90.0041 90.0613 -179.9472 0.0612 -0.0146 179.9938 0.0302 179.9681 -179.9049 0.033 -0.0106 -179.9946 179.9812 -0.0028 -179.9929 -1.0669 0.0155 178.9415 -0.0112 -179.9664 179.9232 -0.032 -0.0024 -179.8239 179.1758 -0.6457 179.9135 -0.1205 -0.0259 179.9401 0.0177 -179.976 -179.9987 0.0076 -0.0127 -179.9902 -179.9963 0.0262 0.0005 179.9942 -179.9658 0.028 179.9876 0.0132 -0.0575 179.9681 -179.9808 -0.0064 -0.1737 179.8008 -0.0127 179.7548 -178.9889 0.7786 0.0157 -179.935 179.9935 0.0428 -0.0029 179.9477 -179.7704 0.1802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 282 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 17412 LenP2D= 54126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.85D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00327 0.00515 0.00602 0.00988 0.01112 0.01300 0.01365 0.01451 0.01557 0.01628 0.01956 0.01966 0.02023 0.02062 0.02080 0.02098 0.02103 0.02123 0.02138 0.02146 0.02151 0.02153 0.02156 0.02156 0.02160 0.02162 0.02167 0.02170 0.02174 0.02186 0.02198 0.02284 0.02504 0.03106 0.03619 0.04490 0.04994 0.05386 0.05724 0.06564 0.07260 0.09950 0.10076 0.10690 0.10725 0.11332 0.13365 0.14441 0.14899 0.15561 0.15853 0.15956 0.15976 0.15979 0.15999 0.15999 0.16002 0.16004 0.16016 0.16025 0.16047 0.16064 0.16102 0.16130 0.16483 0.19197 0.21951 0.21967 0.22365 0.22647 0.22717 0.22884 0.23665 0.24132 0.24379 0.24417 0.24550 0.24799 0.25007 0.25432 0.26645 0.28432 0.29224 0.30733 0.31719 0.32803 0.33486 0.33797 0.33990 0.34092 0.34209 0.34236 0.34329 0.34348 0.34445 0.34496 0.34604 0.35026 0.35039 0.35141 0.35191 0.35215 0.35264 0.35276 0.35310 0.35482 0.36194 0.36307 0.38042 0.39193 0.40860 0.41815 0.42100 0.42216 0.43308 0.43790 0.44075 0.44488 0.44895 0.45639 0.45781 0.45989 0.46092 0.46419 0.46448 0.46550 0.46818 0.47990 0.48649 0.51263 0.55395 0.56925 0.65840 0.85898 RFO step: Lambda=-9.71705324D-08. 1 2 3 0.00223748 0.00000235 0.00000000 0.00000137 0.00000006 0.00000006 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 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.38584 2.65464 2.77129 2.65680 2.76632 2.65540 2.84609 1.92963 2.49338 2.96494 2.87937 2.88609 2.09935 2.92698 2.08428 2.68491 2.67453 2.84313 2.06194 2.73417 2.67074 2.74250 2.71550 2.65777 2.07247 2.67162 2.07328 2.70197 2.70275 2.71026 2.63401 2.06633 2.67900 2.06801 2.67763 2.06810 2.63894 2.06408 2.07196 2.63537 2.07238 2.70418 2.07026 2.06973 2.07800 2.09179 2.09065 2.07861 2.09308 2.09372 2.07670 2.04911 1.95256 2.00804 2.11270 1.89057 1.99591 1.76639 1.86631 2.01137 1.90433 1.91089 1.79114 1.84188 1.95688 1.97698 1.96135 1.92844 2.10098 2.12078 2.06099 2.10539 2.12691 2.04488 2.00231 2.09684 2.18267 2.10758 2.09427 2.08106 2.08064 2.14139 2.06088 2.11660 2.08251 2.08407 2.12128 2.08031 2.08157 2.02459 2.13953 2.11815 2.07970 2.09057 2.11291 2.08782 2.10208 2.09321 2.09097 2.12164 2.07055 2.08296 2.08640 2.11381 2.10766 2.08206 2.09342 2.11875 2.07438 2.09003 2.01355 2.17608 2.09356 2.10714 2.07159 2.10446 2.11174 2.08668 2.08477 2.08835 2.10305 2.09178 1.82627 1.94693 1.93860 1.91605 1.91516 1.91880 1.83554 1.94367 1.94488 1.91431 1.91388 1.91025 3.09018 -0.00608 -3.12714 1.08547 -1.06186 -3.11356 0.02601 3.12737 1.05507 -1.08339 -0.14186 -2.64188 0.19881 2.27309 -1.90971 2.65520 -1.55369 0.54669 0.01609 -3.07220 -2.34202 1.96425 -0.23659 -0.16847 -2.14538 1.93697 1.83114 -0.14577 -2.34661 -1.69268 1.41661 2.55372 -0.62018 0.39617 -2.77773 0.10451 -3.09340 2.26757 -0.93034 -1.86154 1.22374 -1.63437 1.39182 0.31165 -2.94536 2.52989 -0.72712 3.10739 -0.03196 -0.00299 3.14085 -3.11178 0.03882 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0.00006 0.00000 0.00009 0.00010 0.00000 -0.00003 0.00003 0.00003 0.00001 -0.00003 0.00002 0.00006 0.00004 0.00001 0.00007 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00019 -0.00010 0.00003 0.00017 0.00022 0.00002 -0.00002 -0.00001 -0.00015 0.00014 0.00000 0.00003 0.00000 -0.00005 0.00002 -0.00002 0.00006 -0.00002 -0.00006 0.00006 0.00000 0.00008 -0.00020 0.00009 -0.00001 -0.00002 0.00003 -0.00015 0.00018 -0.00004 0.00006 -0.00015 0.00009 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00014 -0.00015 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00006 0.00006 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00005 -0.00002 -0.00004 -0.00001 0.00005 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00005 0.00006 0.00001 -0.00002 0.00001 -0.00010 0.00003 0.00002 0.00002 0.00000 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00004 -0.00093 -0.00125 0.00089 0.00092 0.00084 -0.00019 -0.00008 0.00003 0.00006 0.00003 -0.00016 -0.00078 -0.00006 -0.00010 -0.00014 0.00058 0.00054 0.00050 0.00033 0.00022 0.00007 0.00013 0.00012 0.00022 0.00029 0.00028 0.00020 0.00026 0.00025 0.00079 0.00068 0.00072 0.00061 0.00058 0.00047 -0.00035 -0.00024 -0.00030 -0.00019 -0.00018 -0.00007 -0.00064 -0.00092 -0.00067 -0.00095 -0.00062 -0.00090 -0.00012 -0.00013 -0.00002 -0.00002 0.00012 0.00000 0.00002 -0.00010 -0.00045 -0.00010 -0.00018 0.00016 0.00049 0.00042 0.00016 0.00009 -0.00077 -0.00045 -0.00043 -0.00011 -0.00005 0.00004 0.00002 0.00011 0.00007 -0.00001 0.00000 -0.00007 0.00002 0.00005 0.00002 0.00005 -0.00002 -0.00011 0.00010 0.00001 0.00030 0.00037 -0.00005 0.00003 -0.00011 -0.00008 -0.00020 -0.00017 -0.00013 -0.00009 -0.00004 0.00000 0.00016 0.00013 0.00009 0.00006 0.00008 -0.00002 0.00005 -0.00005 -0.00010 0.00002 0.00000 0.00011 -0.00009 -0.00004 -0.00001 0.00004 0.00005 0.00009 0.00001 0.00004 0.00006 0.00003 0.00002 -0.00002 0.00000 -0.00005 -0.00009 -0.00001 -0.00006 -0.00045 -0.00016 -0.00007 0.00004 0.00012 0.00007 -0.00009 0.00007 -0.00012 0.00004 0.00008 -0.00009 0.00007 -0.00002 0.00011 -0.00007 -0.00008 -0.00011 -0.00002 0.00001 0.00008 -0.00001 0.00014 0.00009 -0.00003 -0.00009 -0.00001 0.00002 0.00001 -0.00006 0.00001 0.00009 0.00004 -0.00001 0.00007 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00003 0.00000 -0.00001 -0.00002 -0.00007 0.00023 0.00045 0.00053 0.00003 -0.00016 0.00004 -0.00015 0.00036 -0.00008 -0.00004 -0.00014 -0.00007 0.00005 0.00005 0.00006 0.00002 -0.00024 0.00020 0.00003 0.00014 -0.00025 0.00012 -0.00009 -0.00001 0.00009 -0.00031 0.00030 0.00000 0.00004 -0.00007 0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00021 -0.00015 -0.00006 -0.00002 0.00004 -0.00002 0.00007 -0.00007 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00006 0.00007 -0.00001 0.00019 -0.00018 -0.00003 -0.00002 0.00005 -0.00001 -0.00001 0.00003 -0.00003 0.00005 -0.00002 0.00000 -0.00007 0.00007 -0.00002 -0.00001 0.00004 -0.00010 0.00007 0.00005 -0.00012 0.00004 0.00005 0.00002 0.00002 -0.00001 -0.00007 -0.00002 0.00006 -0.00028 -0.00018 0.00085 0.00102 0.00086 -0.00041 -0.00040 0.00012 0.00018 0.00010 0.00023 -0.00154 -0.00031 -0.00034 -0.00033 0.00154 0.00151 0.00153 -0.00007 -0.00003 -0.00013 0.00001 -0.00011 0.00026 0.00039 0.00027 0.00018 0.00032 0.00019 0.00297 0.00264 0.00277 0.00244 0.00262 0.00229 -0.00013 -0.00018 -0.00009 -0.00014 0.00003 -0.00001 -0.00036 -0.00029 -0.00054 -0.00047 -0.00040 -0.00033 -0.00038 -0.00045 -0.00007 -0.00013 0.00030 0.00009 -0.00003 -0.00024 -0.00077 0.00005 -0.00087 -0.00005 0.00114 0.00145 0.00033 0.00064 -0.00143 -0.00154 -0.00062 -0.00073 0.00029 0.00024 -0.00001 -0.00006 -0.00020 -0.00019 0.00010 0.00012 0.00010 0.00007 0.00017 0.00013 0.00009 -0.00004 0.00030 0.00017 0.00039 0.00071 0.00049 0.00081 -0.00054 -0.00060 -0.00049 -0.00056 -0.00005 -0.00009 -0.00009 -0.00013 0.00016 0.00022 -0.00016 -0.00010 -0.00003 -0.00004 0.00001 -0.00001 -0.00007 -0.00005 0.00006 0.00008 -0.00005 0.00004 -0.00007 0.00002 0.00010 0.00010 0.00014 0.00014 -0.00005 -0.00005 -0.00014 -0.00014 2.38584 2.65459 2.77120 2.65680 2.76627 2.65495 2.84593 1.92957 2.49342 2.96505 2.87943 2.88601 2.09942 2.92686 2.08431 2.68499 2.67444 2.84320 2.06191 2.73428 2.67067 2.74242 2.71539 2.65775 2.07247 2.67170 2.07327 2.70211 2.70284 2.71023 2.63392 2.06632 2.67902 2.06801 2.67757 2.06811 2.63903 2.06412 2.07196 2.63543 2.07237 2.70413 2.07026 2.06974 2.07801 2.09181 2.09061 2.07864 2.09308 2.09371 2.07667 2.04904 1.95279 2.00849 2.11323 1.89059 1.99575 1.76643 1.86616 2.01173 1.90424 1.91086 1.79100 1.84181 1.95693 1.97702 1.96141 1.92846 2.10074 2.12098 2.06102 2.10553 2.12666 2.04500 2.00222 2.09684 2.18276 2.10727 2.09456 2.08106 2.08068 2.14133 2.06090 2.11657 2.08252 2.08409 2.12127 2.08029 2.08160 2.02479 2.13938 2.11809 2.07968 2.09061 2.11289 2.08789 2.10201 2.09321 2.09097 2.12165 2.07054 2.08295 2.08635 2.11388 2.10765 2.08225 2.09324 2.11873 2.07436 2.09007 2.01353 2.17607 2.09358 2.10711 2.07164 2.10444 2.11174 2.08661 2.08484 2.08832 2.10303 2.09182 1.82617 1.94700 1.93865 1.91593 1.91520 1.91885 1.83555 1.94369 1.94486 1.91424 1.91386 1.91031 3.08989 -0.00626 -3.12629 1.08649 -1.06099 -3.11397 0.02561 3.12749 1.05525 -1.08329 -0.14163 -2.64342 0.19850 2.27275 -1.91004 2.65675 -1.55218 0.54822 0.01602 -3.07223 -2.34215 1.96426 -0.23670 -0.16821 -2.14498 1.93724 1.83132 -0.14546 -2.34642 -1.68970 1.41925 2.55649 -0.61774 0.39879 -2.77544 0.10438 -3.09357 2.26748 -0.93048 -1.86150 1.22373 -1.63473 1.39152 0.31110 -2.94583 2.52948 -0.72745 3.10700 -0.03241 -0.00306 3.14072 -3.11149 0.03890 -0.00181 -3.13461 0.85894 -2.25641 -2.16582 1.00202 -3.14025 0.02717 -0.02470 -3.14046 0.03928 3.13603 -3.07646 0.02029 0.01464 -3.12493 3.13159 -0.00797 3.12302 -0.02876 0.00698 3.13839 0.00452 3.13885 -3.13926 -0.00492 0.00513 -3.13220 3.13792 0.00058 3.08847 -0.04001 -0.00531 -3.13378 0.00034 3.13447 3.13988 -0.00917 0.00223 3.14151 -3.13730 0.00198 -0.00521 -3.13928 3.12333 -0.01074 3.13858 -0.00110 0.00404 -3.13565 3.14006 -0.00363 -0.00586 3.13364 -0.00020 3.14035 -3.13155 0.00900 0.00467 -3.14081 -3.13456 0.00314 -0.00577 3.13969 3.13686 -0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000012 0.008197 0.002237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.579333e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 4 4 4 5 6 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 23 23 24 24 25 26 26 26 27 27 27 9 15 26 22 27 5 7 31 10 7 8 10 28 9 29 13 14 11 30 12 15 16 20 18 32 19 33 17 21 23 21 34 22 36 22 37 24 35 38 25 39 25 40 41 42 43 44 45 46 47 1.2625 1.4048 1.4665 1.4059 1.4639 1.4052 1.5061 1.0211 1.3194 1.569 1.5237 1.5273 1.1109 1.5489 1.103 1.4208 1.4153 1.5045 1.0911 1.4469 1.4133 1.4513 1.437 1.4064 1.0967 1.4138 1.0971 1.4298 1.4302 1.4342 1.3939 1.0935 1.4177 1.0943 1.4169 1.0944 1.3965 1.0923 1.0964 1.3946 1.0967 1.431 1.0955 1.0953 1.0996 1.1069 1.1063 1.1 1.1076 1.1079 -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 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 15 22 5 5 7 4 7 7 7 8 8 10 4 4 4 6 6 9 6 6 13 1 1 7 5 5 6 9 9 12 11 11 16 8 8 18 8 8 19 2 2 11 12 12 21 15 15 21 13 13 22 14 14 22 12 12 24 16 16 17 3 3 18 16 16 25 20 20 25 23 23 24 2 2 2 42 42 43 3 3 3 45 45 46 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 7 31 31 10 8 10 28 10 28 28 6 9 29 9 29 29 13 14 14 7 11 11 6 30 30 12 15 15 16 20 20 18 32 32 19 33 33 11 17 17 21 23 23 21 34 34 22 36 36 22 37 37 24 35 35 17 38 38 18 19 19 25 39 39 25 40 40 24 41 41 42 43 44 43 44 44 45 46 47 46 47 47 118.9859 117.4054 111.8736 115.0525 121.049 108.3215 114.357 101.2068 106.9317 115.243 109.11 109.4862 102.6247 105.5318 112.1208 113.2723 112.3772 110.4916 120.3773 121.5118 118.086 120.6298 121.8632 117.1628 114.7237 120.1402 125.058 120.7555 119.9926 119.236 119.2118 122.6928 118.0798 121.2724 119.3191 119.4084 121.5401 119.1928 119.2651 116.0004 122.5863 121.3611 119.1582 119.7807 121.061 119.6231 120.4405 119.9323 119.8037 121.5611 118.634 119.3451 119.5422 121.1123 120.76 119.2931 119.9443 121.3955 118.8534 119.7497 115.3676 124.6804 119.9519 120.7301 118.6932 120.5765 120.9937 119.558 119.4483 119.6535 120.4958 119.8503 104.6377 111.5509 111.0735 109.7818 109.7307 109.9392 105.1685 111.3639 111.4334 109.6818 109.6571 109.449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 26 26 15 15 15 27 27 22 22 22 7 31 5 5 5 31 31 31 4 4 8 8 8 10 10 10 28 28 28 7 7 10 10 28 28 7 7 8 8 28 28 4 4 6 6 29 29 6 6 14 14 6 6 13 13 1 1 7 7 9 9 15 15 9 9 12 12 11 11 20 20 11 11 16 16 8 8 32 32 8 8 33 33 2 2 11 11 12 12 23 23 12 12 21 21 15 15 34 34 13 13 36 36 14 14 37 37 12 12 35 35 16 16 39 39 20 20 40 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 15 15 26 26 26 22 22 27 27 27 5 5 7 7 7 7 7 7 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 11 17 42 43 44 18 19 45 46 47 10 10 6 9 29 6 9 29 6 30 4 9 29 4 9 29 4 9 29 13 14 13 14 13 14 5 30 5 30 5 30 1 11 1 11 1 11 18 32 18 32 19 33 19 33 12 15 12 15 16 20 16 20 2 17 2 17 21 23 21 23 24 35 24 35 22 36 22 36 22 37 22 37 21 34 21 34 17 38 17 38 25 39 25 39 16 38 16 38 3 19 3 19 3 18 3 18 25 40 25 40 24 41 24 41 23 41 23 177.0542 -0.3485 -179.1717 62.1929 -60.8399 -178.394 1.49 179.1852 60.4509 -62.0736 -8.128 -151.3683 11.3907 130.2387 -109.4182 152.132 -89.0201 31.3231 0.9218 -176.0242 -134.1881 112.5431 -13.5557 -9.6524 -122.9212 110.98 104.9165 -8.3522 -134.451 -96.9833 81.1658 146.3174 -35.5335 22.6987 -159.1522 5.988 -177.2387 129.9221 -53.3046 -106.6581 70.1152 -93.6423 79.7452 17.856 -168.7565 144.9518 -41.6608 178.0402 -1.8313 -0.1713 179.9572 -178.2921 2.224 -0.102 -179.5859 49.2575 -129.2857 -124.0427 57.4142 -179.9881 1.4741 -1.4341 -179.9719 2.3324 179.7696 -176.2328 1.2043 0.8223 -179.059 179.4276 -0.4536 178.9476 -1.637 0.3941 179.8095 0.2528 179.8391 -179.8759 -0.2895 0.2888 -179.4599 179.7723 0.0236 176.9339 -2.3329 -0.3321 -179.5989 0.05 179.6267 179.9296 -0.4936 0.1305 180.0002 -179.7485 0.1212 -0.3076 -179.8806 178.963 -0.61 179.8292 -0.0608 0.2308 -179.6592 179.9161 -0.2048 -0.3393 179.5398 -0.0088 179.9265 -179.4204 0.5148 0.2618 -179.9611 -179.6054 0.1717 -0.3276 179.8937 179.7371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2469999999998 AuxInfo=1/0/N:27,26,25,24,23,20,13,14,21,18,19,17,10,16,8,22,12,6,15,11,7,9,5,4,1,3,2/E:(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.3,23.2,25.1/rA:47O1OONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s1s7;s5s6;s9;s11;s8;s8;s2s11;s12;s15;s13;s14;s12;s16s17;s3s18s19;s16;s20;s23s24;s2;s3;s6;s7;s10;s4;s13;s14;s17;s20;s18;s19;s21;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.332558 0.000000 7.974258 5.932776 0.000000 2.813668 4.859078 7.546191 0.000000 3.752935 5.706139 7.420488 1.353030 0.000000 2.918140 3.714147 5.662207 2.318327 2.366525 0.000000 2.358210 3.477287 6.433274 1.460714 2.341935 1.524829 0.000000 4.113291 3.637210 4.153995 3.584110 3.537085 1.508211 2.542479 0.000000 1.242826 2.784931 7.222916 2.373714 3.494275 2.516008 1.491853 3.503487 0.000000 3.746374 5.188249 6.411841 2.111189 1.290976 1.498046 2.300673 2.516446 3.507582 0.000000 2.358739 2.402770 7.435783 3.521853 4.748089 3.701023 2.558739 4.302306 1.462739 4.803885 0.000000 3.260022 3.684585 8.527325 3.997865 5.333350 4.806603 3.429934 5.481896 2.502205 5.680475 1.404498 0.000000 4.661390 3.574554 3.658389 4.789033 4.738588 2.517470 3.664353 1.396216 4.253261 3.592902 4.939480 6.255660 0.000000 5.092462 4.378621 3.658650 3.963651 3.872958 2.517700 3.059370 1.396688 4.242165 3.093037 4.807005 5.782610 2.415921 0.000000 3.200986 1.363505 6.810265 4.611949 5.696545 4.139109 3.371879 4.319234 2.447169 5.478512 1.395238 2.433021 4.617375 4.839727 0.000000 4.530458 4.171939 9.008785 5.355181 6.675546 6.009885 4.686092 6.468999 3.787323 6.976229 2.432818 1.415168 7.131044 6.646943 2.808621 0.000000 4.470087 2.371928 7.394696 5.809895 6.949952 5.471062 4.625572 5.500659 3.733444 6.792838 2.414149 2.808822 5.731085 5.829856 1.391812 2.432889 0.000000 5.958673 4.273215 2.386476 5.987341 5.903248 3.800690 4.822836 2.418569 5.439917 4.763723 5.903798 7.180868 1.394874 2.789595 5.360544 7.883978 6.257200 0.000000 6.301664 4.965419 2.387013 5.350185 5.234007 3.800957 4.380916 2.419010 5.431272 4.399101 5.793401 6.772710 2.789869 1.394893 5.553198 7.448904 6.347738 2.416016 0.000000 3.460515 4.852846 9.371767 3.623575 4.958866 5.075961 3.602128 6.002526 2.902816 5.606229 2.450255 1.404396 6.955676 6.263362 3.724152 2.432865 4.213147 7.992525 7.397853 0.000000 5.006904 3.649769 8.481156 6.117235 7.369345 6.272700 5.161220 6.462033 4.250745 7.442840 2.788754 2.433051 6.891522 6.654214 2.414130 1.404499 1.395208 7.465259 7.246692 3.712252 0.000000 6.670531 4.919151 1.361058 6.220367 6.108922 4.301148 5.112911 2.792937 5.941051 5.090666 6.279823 7.411596 2.416008 2.415901 5.787311 8.029491 6.547906 1.394833 1.394902 8.188577 7.631450 0.000000 5.610578 5.576238 10.220895 6.176379 7.506910 7.170300 5.750279 7.699137 4.934991 7.984229 3.712064 2.432858 8.454182 7.771760 4.212868 1.404315 3.723791 9.206117 8.583606 2.788787 2.449899 9.265715 0.000000 4.793541 6.095816 10.535413 4.765901 6.042713 6.410659 4.912689 7.310797 4.297950 6.826502 3.723967 2.432681 8.303319 7.445709 4.865644 2.808414 5.060717 9.293752 8.536182 1.395139 4.212844 9.398580 2.414045 0.000000 5.719524 6.397360 10.922509 5.932990 7.236560 7.341560 5.844871 8.065458 5.140316 7.920343 4.213059 2.808635 8.970630 8.124435 5.060837 2.432774 4.865610 9.838371 9.073393 2.414207 3.723863 9.885303 1.395230 1.391811 0.000000 3.424451 1.425662 6.717775 5.562758 6.341953 4.317310 4.316675 4.407769 3.392635 5.755143 3.240799 4.485236 4.042031 5.410211 2.378126 4.982412 3.207366 4.803578 6.000594 5.572338 4.447660 5.736490 6.350240 6.816060 7.147696 0.000000 8.822438 6.836011 1.426905 8.048633 7.908012 6.438640 7.031810 4.968990 7.943354 7.037821 8.068459 9.007172 4.793386 4.103723 7.520390 9.409257 7.989751 3.670784 2.709066 9.790588 8.927091 2.378317 10.509380 10.845720 11.176546 7.789931 0.000000 2.542068 3.615946 6.123907 2.896083 2.968149 1.097423 2.199506 2.146563 2.594537 2.095258 3.864314 5.070838 2.589111 3.418903 4.213070 6.283950 5.594455 3.981863 4.565273 5.386391 6.486841 4.787896 7.493811 6.760968 7.698013 3.846059 7.071413 0.000000 3.254112 3.549679 6.026736 2.101427 2.926038 2.211269 1.094851 2.645038 2.136090 2.934440 2.615989 3.312113 3.852270 2.668730 3.290688 4.381441 4.349564 4.774143 3.882615 3.605558 4.801634 4.786388 5.404828 4.801473 5.580918 4.667157 6.448697 3.078620 0.000000 4.667177 5.948662 6.341165 3.171676 2.105206 2.268306 3.357391 2.867265 4.530634 1.099938 5.831566 6.762750 3.709549 3.398777 6.397899 8.043427 7.718887 4.754795 4.516685 6.704276 8.448338 5.091997 9.072706 7.915745 9.017180 6.425017 6.984926 2.650977 3.917071 0.000000 3.469875 5.363782 8.015166 1.017623 1.967796 3.196741 2.078828 4.282951 2.872293 2.943616 3.697719 3.829403 5.563933 4.392012 4.890267 5.113579 5.933657 6.668953 5.727793 3.224679 6.025271 6.737953 5.747204 4.172818 5.358000 6.195879 8.368006 3.870188 2.278350 3.951720 0.000000 4.365745 3.519978 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3.436816 2.182026 2.159099 9.649676 9.940919 4.656035 1.096435 10.193889 2.712634 4.895302 4.102150 4.929885 11.987081 7.972249 6.039893 9.648889 6.121493 8.567258 9.123843 2.483554 5.617051 10.084747 10.553388 0.000000 6.479639 6.293945 12.811775 6.983458 8.280162 8.513123 7.082653 9.524819 6.025769 9.032934 4.681307 3.482268 9.930919 10.293615 4.902894 2.184010 4.101482 11.002077 11.342861 3.936715 2.711467 11.669004 1.096654 3.444416 2.168740 6.979809 13.678868 8.496199 7.174803 10.066044 6.566235 9.557096 10.222547 4.791043 5.028924 11.471729 12.019008 2.467215 0.000000 4.784244 7.073827 12.434972 5.649030 6.457185 7.006989 6.107700 8.412838 5.025215 7.133927 4.686011 3.453268 8.927340 9.412236 5.908698 3.930972 6.196783 10.277010 10.713248 2.158635 5.361156 11.102597 3.429941 1.095533 2.188472 8.369526 13.416469 6.642774 6.838240 7.909014 5.665080 8.393531 9.291858 7.268978 2.482134 10.814332 11.507381 5.972795 4.344658 0.000000 6.418215 7.573676 13.692679 7.085593 8.147016 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5.925940 2.351330 6.874422 6.649841 6.495008 4.748205 6.915036 8.636450 8.673601 1.805100 0.000000 5.594571 2.131039 7.087140 6.207632 7.367381 6.047877 5.070341 5.846150 4.761763 7.302196 4.094795 5.136506 5.666041 6.300460 2.795846 5.170368 2.869677 5.962390 6.581207 6.476702 4.182251 6.416685 6.513390 7.550523 7.574862 1.106322 7.918808 6.346364 4.312807 8.261785 6.212458 5.663191 6.758590 2.364985 6.798806 6.192980 7.212644 4.701771 6.839905 8.548170 8.582842 1.804037 1.812314 0.000000 9.787542 8.254576 2.048284 9.396146 9.257380 7.647844 8.376863 6.133314 9.361394 8.321039 10.141793 11.584102 5.718327 5.368732 9.631893 12.432103 10.628835 4.434063 3.962299 12.343184 11.963919 3.330020 13.849816 13.735092 14.448063 7.914437 1.099952 8.172911 7.803959 8.303440 9.861646 6.600462 6.054590 10.449071 11.907843 4.491541 3.679797 12.765116 14.529421 14.363718 15.541526 6.833496 8.289060 8.512077 0.000000 9.100805 7.986499 2.133319 8.338891 7.988901 6.638564 7.513565 5.192787 8.679547 7.045859 9.602915 11.008231 5.110213 4.221020 9.280155 11.968689 10.392241 4.082697 2.872969 11.630539 11.655449 2.770311 13.347141 13.013133 13.825478 7.911530 1.107608 7.248399 7.054405 6.890042 8.828168 6.109609 4.746088 10.359310 11.107566 4.507380 2.384703 12.527880 14.098676 13.561201 14.904466 6.910678 8.236674 8.679524 1.804810 0.000000 8.888521 7.048083 2.134438 8.085245 8.014022 6.650925 7.173161 5.214879 8.280130 7.247392 8.955946 10.384300 5.138459 4.231982 8.392931 11.172166 9.344133 4.107345 2.877076 11.199628 10.670216 2.783042 12.583193 12.571644 13.222356 6.698173 1.107948 7.360414 6.484791 7.355663 8.429334 6.142119 4.753442 9.155985 10.834527 4.535763 2.374181 11.450556 13.232647 13.241874 14.309529 5.670968 6.914869 7.437863 1.804814 1.808747 0.000000 0.4001034 0.0968308 0.0848122 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= 295 297 297 298 299 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 16811 LenP2D= 51870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.03D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 294 294 294 294 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1183.50142556406 -1183.54781238653 -0.046386822478 -1183.71532547838 -0.167513091841 -1183.18221064699 0.533114831386 -1183.82281569193 -0.640605044945 -1183.85577648277 -0.032960790833 -1183.86164760930 -0.005871126529 -1183.86208663667 -0.000439027371 -1183.86215524469 -0.000068608026 -1183.86217069414 -0.000015449448 -1183.86217609023 -0.000005396087 -1183.86217632748 -0.000000237248 -1183.86217671578 -0.000000388305 -1183.86217711354 -0.000000397758 -1183.86217715653 -0.000000042992 -1183.86217715825 -0.000000001713 -1183.86217715856 -0.000000000314 -1183.86217715861 -0.000000000048 -1183.86217715861 -0.000000000004 -1183.86217716 19 1.180272001343e+03 -7.556203451097e+03 2.793912716441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236359. IVT= 311284 IEndB= 311284 NGot= 4160749568 MDV= 2998553170 LenX= 2998553170 LenY= 2998456629 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62440350e-02 -1.62166084e+00 -1.09590134e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006390471 0.010206446 0.028511471 0.036997839 0.005964504 -0.010180576 0.022525123 -0.020904273 0.018116656 -0.055687083 -0.002205982 -0.028560172 0.016782359 0.031474721 -0.002695501 0.014930033 -0.005796658 0.000389080 -0.006571823 -0.010639634 -0.000957192 -0.013287946 0.011745705 0.006717724 0.002514280 0.000954746 0.006402815 0.054550179 0.016113625 0.009207803 0.010814955 -0.015378330 0.004335248 0.004132125 0.007301461 0.000238586 0.005350651 -0.004295826 0.001804479 0.002429952 -0.000605808 -0.001821554 -0.017008400 0.011447096 -0.005494131 -0.006178449 -0.009250685 -0.003169643 -0.019142467 -0.023720144 -0.010003446 0.005690983 -0.004803581 0.015418118 -0.013559473 0.012649891 -0.013182539 -0.014017373 0.019627862 -0.010165417 0.013073587 -0.017443045 0.007810688 -0.007143196 0.006418812 -0.009151555 -0.019056300 0.003427349 -0.011138791 0.012243438 0.019233509 0.005991856 -0.011695360 -0.022381789 -0.005970232 0.000615987 -0.001069702 0.020229945 0.012614408 -0.011362463 -0.010528263 -0.006181183 -0.005138489 0.006666364 0.006199327 -0.007469448 -0.004302785 -0.006669256 0.001667090 -0.002416448 -0.010183895 0.005611353 -0.002488128 -0.002409035 0.001593739 0.005657886 -0.003801352 0.004279758 -0.003255862 0.004729787 -0.003427513 0.002435467 0.005696492 0.004337701 0.005094616 0.004521960 -0.004275758 0.001557974 0.004497991 -0.003883200 -0.003992032 -0.004028660 -0.003372651 -0.002385122 -0.000679562 -0.006135772 -0.000001056 -0.002151509 0.005714420 -0.001312423 -0.005594404 -0.000370934 -0.003217053 0.005956003 -0.000177888 -0.000816194 -0.004746813 -0.007070850 0.005474985 -0.005724354 0.006529012 0.002880590 0.003902962 -0.003648265 0.003741127 -0.001789808 0.007214167 -0.005697593 -0.007072246 0.001315723 -0.005779770 0.055687083 0.012274473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1183.91111887736 -1183.91117821309 -0.000059335723 -1183.91130689368 -0.000128680594 -1183.91130681499 0.000000078685 -1183.91130746077 -0.000000645771 -1183.91130770431 -0.000000243544 -1183.91130779822 -0.000000093914 -1183.91130780549 -0.000000007268 -1183.91130780591 -0.000000000417 -1183.91130780599 -0.000000000077 -1183.91130780592 0.000000000065 -1183.91130781 11 1.178140200420e+03 -7.385849999302e+03 2.710369273894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236359. IVT= 311284 IEndB= 311284 NGot= 4160749568 MDV= 2998553170 LenX= 2998553170 LenY= 2998456629 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= 48205 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85912 0.97600 0.88326 1.22717 1.07338 1.06322 0.41590 0.27329 0.30361 1.13231 0.85938 0.94121 0.90858 1.05335 1.07609 1.30511 0.27077 0.25811 0.47813 1.13233 0.85936 0.94533 0.90166 1.05462 1.22842 1.14544 0.24923 0.40540 0.34447 1.15935 0.83099 0.83683 0.75405 1.08031 0.99602 0.95553 0.33613 0.20235 0.23589 1.16006 0.83008 0.91545 0.76200 0.88485 0.87524 1.06356 0.07949 0.14637 0.26253 1.17426 0.81399 0.72176 0.66571 0.86135 0.86359 0.92982 0.05846 0.09030 0.18537 1.17439 0.81388 0.73308 0.66867 0.84817 0.94218 0.80092 0.04596 0.19693 0.05407 1.17438 0.81396 0.75166 0.41302 0.86804 0.80696 0.91453 -0.08198 0.12848 -0.31480 1.17465 0.81362 0.79084 0.40204 0.85402 0.80892 0.78318 0.08926 0.08178 0.06110 1.17440 0.81412 0.76572 0.49901 0.85947 0.88043 0.83949 0.13055 0.22532 0.17044 1.17425 0.81376 0.74281 0.47215 0.90794 0.89451 0.82796 -0.12137 -0.05899 0.26201 1.17437 0.81372 0.75131 0.50328 0.90045 0.92709 0.76778 -0.15301 -0.12561 0.21023 1.17440 0.81402 0.75180 0.56100 0.88247 0.79879 0.92928 0.15290 0.21989 0.13454 1.17438 0.81396 0.74845 0.58504 0.87588 0.79675 0.93966 0.09357 0.18754 0.17667 1.17445 0.81378 0.77086 0.37350 0.76639 0.95329 0.80872 0.00412 -0.06047 0.20348 1.17433 0.81381 0.75272 0.44800 0.92033 0.91229 0.78239 -0.20222 -0.22893 0.21124 1.17430 0.81406 0.74479 0.54066 0.91701 0.92778 0.79800 0.03623 0.14349 0.28104 1.17434 0.81409 0.74837 0.55168 0.88294 0.81565 0.92884 0.09628 0.19440 0.14849 1.17431 0.81411 0.74453 0.53594 0.89634 0.83320 0.90831 0.13111 0.24336 0.08667 1.17436 0.81396 0.75319 0.56774 0.94325 0.92446 0.74909 0.07989 0.12821 0.22738 1.17439 0.81393 0.75261 0.58439 0.93456 0.92929 0.74349 0.20437 0.09651 0.23794 1.17448 0.81403 0.77589 0.32652 0.77603 0.79860 0.95072 0.01129 0.13504 -0.07362 1.17438 0.81399 0.75205 0.55695 0.91426 0.93968 0.75978 0.10227 0.17176 0.25248 1.17442 0.81410 0.75501 0.53782 0.92025 0.93661 0.74581 -0.01239 0.13193 0.24887 1.17440 0.81414 0.75340 0.53787 0.93672 0.91598 0.75488 0.13922 -0.02411 0.24630 1.17435 0.81430 0.74873 0.69059 0.95027 0.71888 0.96502 0.21789 0.07151 0.18283 1.17435 0.81432 0.74816 0.68605 0.86678 0.93168 0.83652 0.16232 0.18017 0.13782 0.50402 0.21755 0.51247 0.17810 0.51104 0.22373 0.49718 0.20177 0.51499 0.24106 0.51434 0.24400 0.51517 0.24059 0.51278 0.20938 0.51176 0.23886 0.51586 0.24617 0.51521 0.24468 0.51624 0.24313 0.51560 0.25365 0.51592 0.25395 0.51145 0.23108 0.51192 0.26852 0.51135 0.25991 0.51313 0.24210 0.51161 0.26613 0.51202 0.27088 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 O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.207496 -0.283046 -0.266274 -0.387452 0.020377 -0.364606 -0.278243 0.525752 0.140607 -0.358967 0.084952 0.230403 -0.419095 -0.391889 0.191877 0.416058 -0.377355 -0.355069 -0.367891 -0.361531 -0.471471 0.311026 -0.437579 -0.252417 -0.248823 -0.534362 -0.538172 0.278429 0.309430 0.265227 0.301044 0.243955 0.241661 0.244241 0.277834 0.249378 0.237966 0.240114 0.240635 0.230748 0.230129 0.257472 0.219553 0.228744 0.244775 0.222257 0.217094 0.00000 2.47268168e-01 -2.54969220e+00 -5.72818838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6285 -6.4807 -1.4560 6.6719 -128.0880 -145.5707 -164.1168 -1.1612 -7.9373 3.8903 17.8372 0.3545 -18.1917 -1.1612 -7.9373 3.8903 25.6923 -90.9640 26.4377 -11.9937 -61.4631 -67.2225 37.4851 -33.6901 25.1272 14.2080 -11115.9204 -2387.4417 -1118.4898 -337.2702 -218.5194 128.5355 299.7650 318.3454 371.0468 -2378.6697 -2462.6723 -697.7758 159.7253 44.6932 52.1356 0 -1183.9113078 6.205E-9 2.296E-5 13.2615238,0.2635309,-13.5250546,-0.8633566,-5.9012147,2.8923523 C01 [X(C22H20N2O3)] 0.2472682 -2.5496922 -0.5728188 @ -0.000031135 0.000003671 0.000012143 0.000039695 -0.000009788 -0.000019261 0.000000638 -0.000004349 0.000006648 0.000073413 0.000037277 -0.000022873 -0.000052403 -0.000060872 0.000026010 0.000027664 0.000021147 -0.000038134 -0.000040737 0.000000528 0.000025687 0.000025362 -0.000019141 -0.000043806 0.000050862 0.000016861 -0.000022080 -0.000017149 0.000001657 0.000016986 0.000009585 -0.000026826 -0.000029303 -0.000054078 0.000012324 0.000032913 -0.000006040 -0.000005915 0.000027252 -0.000032740 0.000026779 0.000011243 -0.000001554 0.000055746 0.000004041 0.000005678 0.000054185 0.000006385 -0.000045460 -0.000025328 0.000000572 -0.000004712 -0.000000495 -0.000004098 0.000044937 -0.000023534 0.000027606 0.000071894 -0.000064694 -0.000007771 0.000027587 -0.000036688 0.000000218 -0.000006565 0.000005463 -0.000029664 0.000014686 -0.000034697 -0.000000755 -0.000049054 -0.000001327 0.000001921 0.000007152 0.000039956 0.000002752 -0.000039403 -0.000017806 -0.000001070 -0.000021250 0.000006163 -0.000026507 -0.000007626 0.000003051 0.000011785 0.000002757 -0.000013269 -0.000001018 -0.000003188 -0.000005123 0.000000196 -0.000012319 0.000013652 0.000004987 0.000002057 0.000003028 -0.000002673 -0.000001084 -0.000005175 -0.000001923 0.000000062 0.000005031 0.000015471 -0.000001957 0.000024338 0.000001197 0.000002582 -0.000004270 -0.000000422 -0.000004662 -0.000001977 -0.000011718 -0.000003388 0.000005739 0.000013368 -0.000003355 0.000005777 -0.000000745 0.000009690 0.000006432 0.000001756 -0.000001584 -0.000000574 0.000006869 -0.000000506 0.000011016 0.000003448 0.000015261 0.000003030 -0.000000023 0.000000272 0.000009654 -0.000005058 0.000007952 -0.000004110 -0.000001189 0.000003296 -0.000002124 0.000002931 -0.000001134 -0.000004420 0.000005706 340.2469999999998 AuxInfo=1/0/N:27,26,25,24,23,20,13,14,21,18,19,17,10,16,8,22,12,6,15,11,7,9,5,4,1,3,2/E:(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.3,23.2,25.1/rA:47O1OONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s1s7;s5s6;s9;s11;s8;s8;s2s11;s12;s15;s13;s14;s12;s16s17;s3s18s19;s16;s20;s23s24;s2;s3;s6;s7;s10;s4;s13;s14;s17;s20;s18;s19;s21;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000078239 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2469999999998 0 1 AuxInfo=1/0/N:27,26,25,24,23,20,13,14,21,18,19,17,10,16,8,22,12,6,15,11,7,9,5,4,1,3,2/E:(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.3,23.2,25.1/rA:47O1OONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s1s7;s5s6;s9;s11;s8;s8;s2s11;s12;s15;s13;s14;s12;s16s17;s3s18s19;s16;s20;s23s24;s2;s3;s6;s7;s10;s4;s13;s14;s17;s20;s18;s19;s21;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13809.inp" -scrdir="/scratch/" chk=000078239-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 000078239 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000215 0.000049 0.080288 0.025205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.428691e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2313.4291662526 310 728 310 95 95 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:27,26,25,24,23,20,13,14,21,18,19,17,10,16,8,22,12,6,15,11,7,9,5,4,1,3,2/E:(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.3,23.2,25.1/rA:47O1OONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s1s7;s5s6;s9;s11;s8;s8;s2s11;s12;s15;s13;s14;s12;s16s17;s3s18s19;s16;s20;s23s24;s2;s3;s6;s7;s10;s4;s13;s14;s17;s20;s18;s19;s21;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.793682 0.000000 7.791123 6.582826 0.000000 3.197249 4.093601 7.682757 0.000000 3.978280 5.258271 7.612954 1.405177 0.000000 2.860843 4.073555 5.773820 2.400609 2.399801 0.000000 2.446566 2.954684 6.557381 1.506084 2.412410 1.568978 0.000000 3.975537 4.181269 4.251325 3.648840 3.592029 1.523696 2.599086 0.000000 1.262534 2.781990 7.446472 2.432417 3.523704 2.604052 1.548890 3.654881 0.000000 3.808591 5.248442 6.612802 2.209316 1.319440 1.527254 2.392826 2.576615 3.567259 0.000000 2.421371 2.389868 8.312048 3.189092 4.524056 3.975994 2.605825 4.867516 1.504518 4.844487 0.000000 3.070624 3.722092 9.744333 3.886973 5.189405 5.081485 3.751646 6.158734 2.565801 5.719370 1.446860 0.000000 4.198789 4.352275 3.687415 4.789767 4.878664 2.555350 3.509880 1.420796 4.111001 3.821127 5.270773 6.594507 0.000000 5.229972 4.772463 3.764505 4.136791 3.893978 2.564955 3.382339 1.415298 4.707671 3.024417 5.752217 7.061359 2.432104 0.000000 3.548261 1.404775 7.927836 3.965849 5.308712 4.564544 3.177387 5.078707 2.527217 5.564991 1.413295 2.467436 5.373465 5.772506 0.000000 4.465186 4.248556 10.674340 5.055802 6.407403 6.386760 4.958612 7.351658 3.886439 7.027573 2.499828 1.451268 7.751941 8.153510 2.845771 0.000000 4.794013 2.486221 9.037134 5.109243 6.494809 5.971247 4.530651 6.461816 3.851709 6.890513 2.478933 2.864496 6.731024 7.056650 1.429820 2.462814 0.000000 5.538552 5.059041 2.386250 6.005007 6.055936 3.855650 4.729242 2.464004 5.381142 4.988244 6.397143 7.777418 1.406430 2.817587 6.264155 8.833790 7.523976 0.000000 6.370805 5.437094 2.500268 5.502633 5.295485 3.870129 4.643952 2.468824 5.862649 4.409360 6.812144 8.189796 2.824152 1.413757 6.622045 9.200734 7.828489 2.454246 0.000000 3.033771 4.919784 10.438937 4.015073 5.092180 5.263509 4.178278 6.555335 2.993738 5.666950 2.530674 1.436980 7.044165 7.543777 3.801777 2.476758 4.300434 8.343201 8.781769 0.000000 5.143786 3.741807 10.324163 5.548236 6.951316 6.729393 5.244482 7.447009 4.358585 7.505239 2.854327 2.484827 7.776413 8.117915 2.440787 1.430235 1.393858 8.688932 9.007952 3.783129 0.000000 6.497029 5.561484 1.405920 6.306087 6.231099 4.371914 5.198152 2.848645 6.143313 5.227544 7.091586 8.506121 2.443321 2.443328 6.838992 9.507651 8.040450 1.417665 1.416941 9.134792 9.268207 0.000000 5.456019 5.682535 12.075426 6.051012 7.323108 7.546876 6.164689 8.625414 5.061832 8.047331 3.810942 2.496146 9.052685 9.449515 4.279973 1.434209 3.773221 10.184191 10.551006 2.840114 2.493836 10.885822 0.000000 4.348563 6.162358 11.834878 5.195414 6.193302 6.603519 5.531858 7.932484 4.390179 6.877394 3.800692 2.463262 8.428266 8.901426 4.930017 2.835462 5.125285 9.732448 10.157502 1.396468 4.265638 10.530590 2.442799 0.000000 5.416269 6.493389 12.601825 6.116548 7.239400 7.645010 6.407267 8.881439 5.267630 7.990456 4.314578 2.868294 9.351262 9.782397 5.133203 2.458838 4.921505 10.585152 10.980458 2.460878 3.767917 11.345333 1.394575 1.430992 0.000000 5.217935 1.466506 6.475370 5.365030 6.468420 5.252432 4.264611 5.025583 4.246032 6.422575 3.740858 4.938378 5.042830 5.355191 2.473998 5.152371 2.886559 5.388093 5.692417 6.240792 4.279006 5.703706 6.556494 7.401045 7.546164 0.000000 8.901891 7.452578 1.463876 8.346295 8.180363 6.650348 7.381002 5.152684 8.439579 7.268066 9.252523 10.685982 4.894200 4.301928 8.801671 11.568156 9.845924 3.725368 2.889258 11.413073 11.155120 2.452377 12.974562 12.802445 13.538423 7.226630 0.000000 2.276529 4.442691 6.208896 3.004904 3.042002 1.110927 2.170506 2.159661 2.536571 2.167628 4.032643 5.014159 2.649698 3.439018 4.807531 6.397697 6.222960 4.045943 4.613299 5.015964 6.877602 4.851160 7.484896 6.329077 7.462879 5.701283 7.239001 0.000000 3.276089 2.270504 6.086245 2.176196 3.099687 2.235131 1.102952 2.657927 2.193547 3.098892 2.768913 4.071842 3.520949 3.131467 2.813708 5.053404 4.101904 4.510412 4.220703 4.803192 5.035302 4.803530 6.366473 6.139093 6.826543 3.387309 6.822078 3.005836 0.000000 4.655914 6.252865 6.683415 3.242346 2.092191 2.331842 3.458166 3.014515 4.578679 1.091129 5.907368 6.751739 4.169749 3.274267 6.635505 8.083349 7.973457 5.211491 4.525671 6.594464 8.591889 5.359659 9.064416 7.755322 8.929404 7.375263 7.264835 2.762571 4.112672 0.000000 3.920947 4.193580 8.246183 1.021118 2.057273 3.334864 2.212999 4.429326 2.989639 3.087327 3.288992 3.825404 5.588477 4.722959 3.905866 4.774508 4.835581 6.722305 6.024702 4.082376 5.191218 6.910941 5.717634 5.134471 5.876688 5.352045 8.807888 3.997405 2.505039 4.062894 0.000000 3.612099 4.375666 4.552568 4.943715 5.147835 2.752000 3.614282 2.178859 3.801629 4.129631 4.989254 6.219654 1.096703 3.427462 5.234285 7.410628 6.591550 2.166927 3.920847 6.580411 7.536812 3.434644 8.655571 7.932631 8.886024 5.200474 5.855669 2.409197 3.824379 4.529273 5.798207 0.000000 5.513432 5.102298 4.663971 3.750350 3.331713 2.768272 3.393478 2.172900 4.884644 2.706080 5.865018 7.078082 3.427903 1.097133 5.948457 8.146852 7.178223 3.914707 2.172304 7.505518 8.158393 3.434992 9.385110 8.808383 9.681316 5.735786 4.957879 3.790761 3.167896 2.934183 4.211136 4.336077 0.000000 5.696181 2.751286 8.994119 5.890391 7.239897 6.614436 5.229109 6.895305 4.722763 7.582772 3.466302 3.957855 7.091246 7.357671 2.196415 3.450866 1.093452 7.707387 7.964315 5.393736 2.158581 8.125046 4.650742 6.189617 5.887480 2.553043 9.730751 6.944164 4.613073 8.650458 5.580480 7.037382 7.514752 0.000000 2.373704 5.052653 9.967856 3.554743 4.436300 4.568014 3.736882 5.944508 2.631533 4.895888 2.765800 2.189487 6.452396 6.996055 4.167614 3.468845 4.952951 7.808592 8.276000 1.092264 4.668019 8.630479 3.932294 2.160071 3.449218 6.470257 10.964097 4.203892 4.559887 5.746822 3.861063 5.963088 6.972611 6.032414 0.000000 6.040931 5.578137 2.563219 6.918770 7.032186 4.741891 5.571506 3.462613 6.007676 5.948905 6.963540 8.318871 2.187874 3.911739 6.784243 9.334763 7.985586 1.094341 3.436305 8.897772 9.154203 2.166626 10.676940 10.267662 11.095516 5.792857 4.023369 4.750810 5.369934 6.157745 7.650494 2.517840 5.008823 8.119995 8.381939 0.000000 7.326139 6.161555 2.791020 6.103331 5.812534 4.737173 5.416435 3.451711 6.733267 5.044890 7.604552 8.965679 3.918397 2.173049 7.342216 9.917341 8.470013 3.453373 1.094389 9.586412 9.663467 2.192701 11.262899 10.941610 11.726373 6.280402 2.586060 5.567619 4.912433 5.079170 6.509879 5.015095 2.489702 8.533691 9.111231 4.347499 0.000000 6.221104 4.638957 11.195161 6.559665 7.959123 7.806347 6.308138 8.484896 5.454997 8.560381 3.950762 3.474533 8.795815 9.101529 3.436817 2.182026 2.159099 9.649676 9.940919 4.656035 1.096436 10.193888 2.712635 4.895302 4.102150 4.929885 11.987081 7.972249 6.039893 9.648889 6.121493 8.567258 9.123843 2.483553 5.617051 10.084747 10.553388 0.000000 6.479640 6.293945 12.811775 6.983458 8.280162 8.513124 7.082653 9.524820 6.025769 9.032935 4.681307 3.482268 9.930920 10.293615 4.902895 2.184010 4.101483 11.002078 11.342861 3.936716 2.711468 11.669004 1.096654 3.444416 2.168740 6.979810 13.678868 8.496199 7.174803 10.066044 6.566236 9.557096 10.222547 4.791043 5.028924 11.471729 12.019009 2.467216 0.000000 4.784244 7.073827 12.434971 5.649030 6.457184 7.006988 6.107699 8.412838 5.025215 7.133927 4.686010 3.453267 8.927340 9.412236 5.908698 3.930972 6.196783 10.277010 10.713247 2.158634 5.361156 11.102596 3.429941 1.095532 2.188472 8.369526 13.416468 6.642774 6.838240 7.909014 5.665080 8.393530 9.291857 7.268978 2.482134 10.814332 11.507381 5.972795 4.344658 0.000000 6.418214 7.573675 13.692679 7.085593 8.147016 8.668783 7.459539 9.938549 6.334289 8.941665 5.409808 3.963432 10.415831 10.838338 6.202813 3.455046 5.896715 11.662113 12.053470 3.445878 4.657695 12.430842 2.166720 2.192607 1.095255 8.591252 14.628378 8.460590 7.898827 9.846650 6.814633 9.929130 10.707977 6.810798 4.343720 12.164166 12.791384 4.807510 2.508248 2.514748 0.000000 5.497387 2.043248 5.433918 5.601699 6.530021 5.079155 4.384047 4.541292 4.604520 6.295176 4.431451 5.749628 4.430195 4.747873 3.337322 6.127248 3.955570 4.544887 4.865432 6.959918 5.342859 4.762431 7.549569 8.198917 8.466249 1.099632 6.178627 5.573081 3.460176 7.151040 5.708903 4.729616 5.255837 3.648168 7.045692 4.926256 5.440365 6.025367 8.028193 9.114475 9.531288 0.000000 5.898170 2.137406 7.014771 5.521042 6.639550 5.774259 4.657103 5.601241 4.797808 6.762779 4.137693 5.207846 5.825205 5.722284 2.812788 5.240986 2.889407 6.152911 6.063191 6.554618 4.231785 6.267661 6.592789 7.636392 7.662225 1.106928 7.580413 6.358503 3.687266 7.730351 5.310422 6.096250 5.925939 2.351330 6.874422 6.649841 6.495008 4.748205 6.915036 8.636449 8.673601 1.805100 0.000000 5.594572 2.131039 7.087139 6.207632 7.367381 6.047877 5.070341 5.846150 4.761763 7.302197 4.094796 5.136506 5.666041 6.300460 2.795846 5.170369 2.869677 5.962391 6.581207 6.476702 4.182252 6.416685 6.513391 7.550524 7.574862 1.106322 7.918808 6.346364 4.312808 8.261785 6.212458 5.663191 6.758590 2.364985 6.798806 6.192980 7.212644 4.701771 6.839906 8.548171 8.582842 1.804037 1.812315 0.000000 9.787542 8.254576 2.048284 9.396146 9.257380 7.647844 8.376863 6.133314 9.361393 8.321038 10.141793 11.584102 5.718327 5.368732 9.631893 12.432102 10.628835 4.434062 3.962299 12.343184 11.963919 3.330021 13.849817 13.735092 14.448062 7.914437 1.099952 8.172910 7.803958 8.303440 9.861645 6.600461 6.054590 10.449071 11.907843 4.491540 3.679796 12.765116 14.529421 14.363717 15.541525 6.833496 8.289060 8.512077 0.000000 9.100806 7.986499 2.133319 8.338891 7.988902 6.638564 7.513566 5.192787 8.679547 7.045859 9.602916 11.008232 5.110213 4.221020 9.280155 11.968690 10.392242 4.082697 2.872970 11.630539 11.655450 2.770312 13.347141 13.013133 13.825478 7.911531 1.107608 7.248399 7.054405 6.890042 8.828168 6.109609 4.746089 10.359311 11.107567 4.507380 2.384704 12.527880 14.098677 13.561201 14.904466 6.910678 8.236674 8.679524 1.804809 0.000000 8.888520 7.048082 2.134438 8.085245 8.014022 6.650925 7.173162 5.214878 8.280129 7.247392 8.955946 10.384300 5.138459 4.231982 8.392930 11.172166 9.344132 4.107344 2.877076 11.199628 10.670215 2.783042 12.583193 12.571644 13.222355 6.698172 1.107949 7.360414 6.484791 7.355663 8.429333 6.142118 4.753442 9.155985 10.834527 4.535763 2.374181 11.450555 13.232647 13.241874 14.309528 5.670968 6.914869 7.437863 1.804814 1.808748 0.000000 C22H20N2O3 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 0 340.2469999999998 AuxInfo=1/0/N:27,26,25,24,23,20,13,14,21,18,19,17,10,16,8,22,12,6,15,11,7,9,5,4,1,3,2/E:(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,22.3,23.2,25.1/rA:47O1OONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s1s7;s5s6;s9;s11;s8;s8;s2s11;s12;s15;s13;s14;s12;s16s17;s3s18s19;s16;s20;s23s24;s2;s3;s6;s7;s10;s4;s13;s14;s17;s20;s18;s19;s21;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4001034 0.0968308 0.0848122 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= 20503 NPrTT= 105738 LenC2= 16811 LenP2D= 51870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.03D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 294 294 294 294 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1183.57224094166 -1183.55553308200 0.016707859668 -1183.74282367161 -0.187290589616 -1183.36628208701 0.376541584599 -1183.89054946736 -0.524267380344 -1183.90615842731 -0.015608959950 -1183.91087331462 -0.004714887316 -1183.91110603978 -0.000232725156 -1183.91113770539 -0.000031665614 -1183.91114816252 -0.000010457124 -1183.91120141788 -0.000053255361 -1183.91121741537 -0.000015997497 -1183.91121312144 0.000004293937 -1183.91121786039 -0.000004738950 -1183.91121801489 -0.000000154503 -1183.91121801800 -0.000000003113 -1183.91121801848 -0.000000000477 -1183.91121801858 -0.000000000104 -1183.91121801851 0.000000000078 -1183.91121802 19 1.178140866648e+03 -7.385851462254e+03 2.710370211335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 8.35D+02 1.36D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 2.56D+02 2.84D+00. 141 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 1.10D+00 7.04D-02. 141 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 5.10D-04 1.16D-03. 106 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 1.11D-07 2.30D-05. 14 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.27D-11 2.86D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 4.21D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 687 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.716 -35.578 255.546 2.196 -11.977 177.129 672.214 -87.843 523.049 -10.886 -50.648 378.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8559.800S 2017-06-13T13:59:04.000+02:00 -18.80899 -18.79206 -18.75892 -14.02548 -14.02480 -9.99156 -9.98393 -9.96412 -9.96312 -9.95211 -9.93829 -9.92987 -9.92444 -9.92408 -9.92324 -9.92309 -9.91557 -9.91191 -9.91073 -9.90871 -9.90828 -9.90803 -9.90648 -9.90469 -9.90290 -9.90269 -9.90131 -0.98499 -0.96711 -0.95508 -0.92325 -0.80377 -0.77754 -0.75586 -0.74215 -0.72211 -0.71709 -0.68708 -0.67982 -0.67395 -0.66912 -0.64292 -0.63094 -0.59912 -0.57192 -0.55565 -0.55442 -0.55041 -0.52811 -0.51895 -0.49854 -0.48877 -0.48023 -0.47279 -0.46304 -0.45666 -0.43921 -0.42765 -0.42569 -0.41989 -0.41322 -0.41107 -0.40638 -0.39529 -0.39438 -0.39382 -0.38575 -0.37751 -0.37568 -0.37149 -0.36987 -0.36192 -0.35581 -0.34369 -0.33701 -0.33136 -0.32743 -0.31993 -0.31692 -0.31484 -0.31088 -0.30393 -0.30202 -0.29139 -0.27856 -0.27657 -0.27100 -0.25490 -0.22994 -0.22619 -0.21987 -0.20548 -0.19417 -0.18847 -0.17317 -0.09410 -0.06161 -0.04417 -0.03878 -0.02993 -0.02189 -0.00826 0.02789 0.04341 0.04568 0.07007 0.07808 0.08752 0.09104 0.09261 0.09754 0.10519 0.10912 0.11770 0.12274 0.12724 0.13269 0.13470 0.14203 0.14376 0.14733 0.14897 0.15101 0.15530 0.15998 0.16214 0.16644 0.17135 0.17385 0.17923 0.18519 0.18753 0.19199 0.20051 0.20212 0.21363 0.22195 0.22412 0.22998 0.23137 0.23663 0.24621 0.25044 0.25215 0.26194 0.26361 0.26751 0.27266 0.27549 0.28758 0.29030 0.29555 0.29905 0.30017 0.30303 0.30668 0.31529 0.32010 0.32508 0.33001 0.33396 0.33607 0.34297 0.34614 0.34937 0.35405 0.35603 0.36220 0.36419 0.36785 0.37359 0.37721 0.38465 0.38631 0.38906 0.39340 0.39939 0.40445 0.40853 0.41031 0.41384 0.41991 0.42478 0.42673 0.42837 0.43443 0.43912 0.43947 0.44500 0.45210 0.46091 0.47113 0.47780 0.48544 0.49552 0.50216 0.51227 0.52119 0.52540 0.52952 0.54176 0.55216 0.55845 0.57165 0.58185 0.59078 0.59253 0.59432 0.60786 0.61901 0.62136 0.62856 0.63472 0.63948 0.65497 0.66104 0.67128 0.69829 0.70820 0.71246 0.72796 0.73017 0.73517 0.75765 0.76969 0.78101 0.78143 0.79290 0.80488 0.80559 0.82411 0.83845 0.84900 0.85772 0.86529 0.87143 0.90302 0.91801 0.92092 0.92462 0.94285 0.94869 0.97043 0.97839 0.98510 0.99222 1.00621 1.00767 1.02269 1.02865 1.04204 1.04495 1.05192 1.06090 1.07103 1.09212 1.09539 1.11031 1.12860 1.13788 1.15182 1.15862 1.16948 1.17854 1.20261 1.21678 1.22980 1.23777 1.25973 1.27261 1.31381 1.33308 1.33777 1.35671 1.38832 1.42070 1.46316 1.46958 1.48302 1.53121 1.74049 1.77762 1.79116 22.26411 22.32566 22.46965 22.50109 22.51084 22.53429 22.55101 22.55434 22.56902 22.58065 22.60381 22.61089 22.62596 22.66317 22.67991 22.69118 22.71162 22.73050 22.74878 22.76626 22.79009 22.79916 31.43776 31.50047 41.54504 41.55892 41.56308 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 O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.207493 -0.283031 -0.266284 -0.387484 0.020357 -0.364779 -0.278012 0.525901 0.140519 -0.358887 0.085374 0.230374 -0.419197 -0.391886 0.191621 0.416202 -0.377153 -0.355089 -0.367941 -0.361686 -0.471604 0.311125 -0.437643 -0.252440 -0.248834 -0.534468 -0.538189 0.278398 0.309362 0.265214 0.301044 0.243961 0.241637 0.244213 0.277873 0.249370 0.237956 0.240129 0.240632 0.230745 0.230103 0.257494 0.219583 0.228777 0.244781 0.222258 0.217099 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 23 24 25 26 27 O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.207493 -0.283031 -0.266284 -0.086441 0.020357 -0.086381 0.031350 0.525901 0.140519 -0.093673 0.085374 0.230374 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3979 13.7572 19.8403 43.2656 58.6578 62.1377 69.6950 101.3180 126.8658 128.2683 137.7923 149.1483 161.6627 188.2329 204.0630 218.8811 229.2837 244.2458 270.1350 292.7593 297.1013 311.4736 340.6824 376.5212 399.4759 404.0358 415.8957 427.2648 446.3533 461.6374 490.5887 512.0833 523.4396 528.2717 540.2373 567.9650 598.1535 621.1758 630.0422 644.0558 680.2129 697.9666 729.2625 734.4632 746.0910 759.3164 767.3401 777.1177 802.1853 815.8797 819.0691 826.7354 836.5288 845.2319 873.6038 876.4630 880.9001 925.5428 945.9982 951.0741 958.8288 968.4419 971.9903 975.3939 989.3656 994.2658 1001.8162 1012.2958 1026.1666 1049.1298 1077.8634 1102.8972 1110.3844 1112.1343 1112.4544 1145.9213 1155.9260 1162.1250 1177.3338 1180.7270 1187.1869 1209.7811 1223.9744 1226.8088 1229.5718 1231.8166 1241.4880 1258.7315 1280.7686 1287.9927 1308.0833 1327.3869 1353.3143 1376.4408 1385.2546 1398.9724 1410.4930 1419.7774 1431.5655 1436.0260 1436.4980 1458.9621 1465.7156 1470.9611 1473.0141 1474.7902 1501.6887 1514.1622 1544.2605 1572.4306 1583.4109 1587.7576 1598.5118 1622.4783 1630.3373 2956.7215 2957.7760 2967.5276 3040.3494 3043.4244 3060.3348 3121.2605 3121.5668 3123.5321 3128.7074 3129.0729 3130.4842 3138.1828 3158.6234 3159.2543 3165.3685 3167.9219 3183.7155 3198.7507 3560.7693 5.6557 5.4860 3.5984 6.5739 4.6911 4.4160 3.2781 3.9900 5.4179 4.7730 5.0451 5.9140 4.1114 3.2456 2.5550 4.5119 1.4071 1.4079 3.1487 3.9944 6.0232 4.9080 5.0930 5.4004 4.7000 4.1166 2.9753 3.2888 3.5353 3.1483 2.4670 3.8595 6.0455 3.5735 2.5029 4.5749 4.6560 6.0223 6.6606 4.5613 5.0119 5.1040 3.2984 4.2043 5.2188 1.3102 3.7065 1.6597 3.5162 1.4305 1.5643 4.2851 1.6388 4.6571 5.1300 4.2935 1.6746 3.7854 1.5039 1.3467 3.9750 1.4164 1.4248 2.8007 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