Gaussian 09 GINC-KIMIK2123 CBGUSER 000041593 EM64L-G09RevD.01 9-May-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 280.19349999999986 0 1 AuxInfo=1/0/N:22,19,10,8,9,16,17,20,21,6,7,11,18,12,14,15,13,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,15.3,16.3,17.3,20.1/rA:48OOO1NNCCCCCCCC3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;s5;s2;s14;s14;s2;s18;s15s16;s15s17;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s18;s18;s16;s17;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28248.inp" -scrdir="/scratch/" chk=000041593.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 000041593 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 21 22 22 22 12 13 15 18 13 6 7 11 13 14 37 8 23 24 9 25 26 10 27 28 10 29 30 31 32 12 33 34 35 36 16 17 20 21 20 40 21 41 19 38 39 22 42 43 44 45 46 47 48 1.4216 1.3743 1.361 1.4269 1.2249 1.4696 1.4697 1.4626 1.3814 1.4135 1.017 1.5294 1.0983 1.0947 1.5296 1.0969 1.098 1.5245 1.0975 1.0959 1.5244 1.0958 1.0975 1.0955 1.0969 1.5204 1.098 1.0988 1.0972 1.0947 1.3948 1.395 1.3949 1.3948 1.395 1.087 1.3947 1.0811 1.521 1.0961 1.0978 1.5181 1.0966 1.0967 1.0866 1.0861 1.0944 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 15 6 6 7 13 13 14 4 4 4 8 8 23 4 4 4 9 9 25 6 6 6 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 4 4 4 12 12 33 1 1 1 11 11 35 1 1 3 5 5 16 2 2 20 14 14 20 14 14 21 2 2 2 19 19 38 18 18 18 22 22 42 15 15 16 15 15 17 19 19 19 46 46 47 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 13 18 7 11 11 14 37 37 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 3 5 5 16 17 17 20 21 21 20 40 40 21 41 41 19 38 39 38 39 39 22 42 43 42 43 43 16 44 44 17 45 45 46 47 48 47 48 48 116.4407 117.0713 111.1884 110.47 110.4721 128.0104 116.2447 115.7448 111.1469 110.8302 111.1076 109.3439 107.1097 107.148 111.1535 109.9245 110.798 107.8445 109.674 107.3259 111.3402 109.5631 109.7588 109.4621 109.6575 106.957 111.3175 109.7442 109.563 109.7067 109.4503 106.9582 110.4587 110.0942 109.4953 110.104 109.5009 107.1233 110.6659 112.3488 110.4823 110.9752 106.8115 105.2856 108.7399 109.25 108.2645 110.1336 111.4905 108.9172 123.1483 109.1088 127.7429 120.004 119.9957 120.0003 119.9923 119.9989 120.0087 120.0007 120.7453 119.254 119.9999 124.123 115.8758 108.8598 109.0132 111.5093 110.1191 107.8739 109.4536 111.8416 109.5924 109.6239 109.8714 109.809 105.9299 119.9911 120.3307 119.6782 119.9994 122.2644 117.713 110.2688 111.0406 111.0001 108.0434 108.0663 108.313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 13 13 13 12 12 18 18 15 15 15 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 37 37 13 13 37 37 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 5 5 17 17 5 5 16 16 2 2 21 21 2 2 20 20 14 14 40 40 14 14 41 41 2 2 2 38 38 38 39 39 39 18 18 18 42 42 42 43 43 43 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 13 13 15 15 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 11 35 36 3 5 20 21 19 38 39 8 23 24 8 23 24 9 25 26 9 25 26 12 33 34 12 33 34 1 3 1 3 16 17 16 17 10 27 28 10 27 28 10 27 28 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 1 35 36 1 35 36 1 35 36 20 40 20 40 21 41 21 41 16 44 16 44 17 45 17 45 15 44 15 44 15 45 15 45 22 42 43 22 42 43 22 42 43 46 47 48 46 47 48 46 47 48 -179.9946 -59.7642 58.7171 -0.0117 179.9641 -150.0005 30.1153 150.8474 -89.0089 31.9505 58.95 -62.8637 178.1228 -178.019 60.1674 -58.8461 -58.9656 -178.2899 63.2513 178.0046 58.6803 -59.7785 78.3225 -46.3388 -163.587 -158.2306 77.1081 -40.14 179.9908 -0.0348 -0.0148 179.9595 179.9998 -0.0625 0.0055 179.9432 -55.7971 65.4319 -177.4044 66.8782 -171.8928 -54.7291 -177.3356 -56.1066 61.0571 55.8154 177.4597 -65.3838 176.3751 -61.9806 55.1759 -67.0509 54.5934 171.7499 52.3208 174.1322 -68.3455 -68.9672 52.8442 170.3665 173.987 -64.2017 53.3207 -52.3195 -174.125 68.3435 -173.9857 64.2088 -53.3226 68.9455 -52.86 -170.3914 179.2595 59.5778 -61.4494 -55.3015 -174.9832 63.9896 58.9519 -60.7298 178.2431 179.9471 -0.0464 0.0093 -179.9841 -179.9511 -0.3968 -0.0133 179.5409 -179.8883 0.1004 -0.0041 179.9846 179.8843 1.6789 0.0001 -178.2054 -0.0006 -179.9894 179.9929 0.0041 0.0086 178.2946 -179.5812 -1.2953 -179.3903 58.5119 -57.3499 61.1523 -60.9455 -176.8073 -58.2415 179.6607 63.7989 -179.7912 60.4844 -60.0642 -57.8535 -177.5779 61.8735 58.2746 -61.4498 178.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 11912 LenP2D= 36920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.50D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00458 0.00522 0.00533 0.00635 0.00650 0.00883 0.01028 0.01393 0.01519 0.01722 0.01783 0.01919 0.01949 0.01987 0.02038 0.02155 0.02157 0.02157 0.02157 0.02173 0.02189 0.02209 0.02316 0.02583 0.03095 0.03764 0.04078 0.04383 0.04551 0.04647 0.04945 0.04975 0.05076 0.05175 0.05537 0.05557 0.05638 0.05641 0.05679 0.05783 0.05831 0.05955 0.06144 0.06744 0.07164 0.07969 0.08018 0.08045 0.08244 0.08537 0.08909 0.09033 0.09172 0.09266 0.10908 0.11207 0.11959 0.12077 0.12381 0.12557 0.13384 0.13665 0.14501 0.15030 0.15892 0.15979 0.16000 0.16005 0.16015 0.16039 0.16051 0.16064 0.18029 0.20520 0.21274 0.21884 0.21952 0.21963 0.22244 0.22942 0.23032 0.23530 0.24072 0.24939 0.25093 0.25768 0.27563 0.28113 0.29039 0.29116 0.29600 0.30264 0.30303 0.30760 0.33525 0.33730 0.33880 0.33891 0.33932 0.33962 0.33974 0.33981 0.34021 0.34033 0.34045 0.34054 0.34113 0.34142 0.34166 0.34206 0.34228 0.34277 0.34284 0.34300 0.34390 0.34688 0.34823 0.35075 0.35186 0.35305 0.35574 0.35832 0.36749 0.37385 0.41476 0.42243 0.42879 0.44824 0.45759 0.45890 0.46554 0.47497 0.48537 0.49715 0.51322 0.56736 0.90816 RFO step: Lambda=-1.15720870D-07. 1 2 0.00069555 0.00000029 0.00000021 0.00000013 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 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 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 D120 D121 D122 D123 2.80995 2.66636 2.65486 2.78513 2.37551 2.80857 2.80660 2.79968 2.61309 2.69236 1.93136 2.91392 2.12299 2.08880 2.91456 2.08996 2.12264 2.92061 2.09204 2.09211 2.92149 2.09218 2.09227 2.09074 2.09792 2.89942 2.11097 2.08872 2.08536 2.08688 2.68732 2.67646 2.67816 2.67636 2.65312 2.07368 2.66915 2.06360 2.89233 2.09913 2.09904 2.91836 2.09005 2.08987 2.06739 2.06704 2.08672 2.09076 2.09059 2.01041 2.05435 1.94508 1.96805 1.97703 2.22870 2.00613 2.04834 1.94029 1.93059 1.90135 1.90423 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-0.00029 -0.00022 -0.00032 -0.00032 0.00026 0.00021 0.00021 0.00038 0.00033 0.00033 0.00044 0.00040 0.00039 -0.00023 -0.00003 -0.00016 0.00004 0.00010 0.00036 0.00003 0.00028 0.00006 0.00011 0.00005 0.00009 -0.00020 -0.00026 -0.00018 -0.00024 0.00012 0.00008 -0.00008 -0.00012 0.00014 0.00020 -0.00012 -0.00006 0.00069 0.00080 0.00077 0.00097 0.00108 0.00106 0.00094 0.00105 0.00103 0.00056 0.00052 0.00054 0.00049 0.00045 0.00046 0.00060 0.00056 0.00058 2.80988 2.66645 2.65510 2.78530 2.37564 2.80859 2.80661 2.79980 2.61298 2.69234 1.93137 2.91390 2.12300 2.08879 2.91453 2.08994 2.12267 2.92067 2.09203 2.09210 2.92151 2.09217 2.09228 2.09074 2.09792 2.89946 2.11095 2.08867 2.08537 2.08689 2.68739 2.67654 2.67820 2.67631 2.65309 2.07370 2.66906 2.06364 2.89235 2.09911 2.09907 2.91839 2.09001 2.08986 2.06738 2.06706 2.08673 2.09077 2.09058 2.01040 2.05436 1.94506 1.96824 1.97703 2.22882 2.00606 2.04830 1.94021 1.93060 1.90135 1.90424 1.91702 1.86909 1.93477 1.89037 1.94287 1.91988 1.90122 1.87377 1.93185 1.89858 1.90829 1.91343 1.93153 1.87910 1.93406 1.90913 1.89542 1.93223 1.91138 1.88048 1.92196 1.92921 1.90829 1.92879 1.90802 1.86660 1.92339 1.96689 1.90151 1.90864 1.89367 1.86764 1.85240 1.91192 1.90116 1.93969 1.96556 1.89224 2.16714 1.88198 2.23407 2.05143 2.15053 2.08122 2.01690 2.18053 2.08575 2.10600 2.09460 2.08259 2.09524 2.08518 2.10277 1.86882 1.91405 1.91438 1.93580 1.93671 1.89405 1.94984 1.89739 1.89905 1.92461 1.92535 1.86533 2.09576 2.07347 2.11396 2.10240 2.11266 2.06812 1.93259 1.94486 1.94377 1.87892 1.87931 1.88156 3.07712 -1.11049 0.95660 -0.01584 3.12623 3.13874 -0.00283 -3.14150 -1.03978 1.03868 1.02963 -1.08876 -3.13873 -3.00723 1.15757 -0.89241 -1.03044 -3.13828 1.08879 3.01110 0.90326 -1.15285 1.44851 -0.68883 -2.75890 -2.60505 1.54081 -0.52927 -3.13596 0.00613 0.00119 -3.13991 -3.13606 0.00804 0.01007 -3.12902 -0.98177 1.12157 -3.11395 1.15197 -3.02788 -0.98021 -3.08738 -0.98404 1.06363 0.98808 3.12313 -1.11206 3.07835 -1.06979 0.97820 -1.15547 0.97958 3.02757 0.93708 3.07324 -1.15962 -1.15739 0.97877 3.02909 3.05560 -1.09142 0.95890 -0.94215 -3.07855 1.15472 -3.06368 1.08310 -0.96681 1.14847 -0.98793 -3.03784 -3.09538 1.11039 -1.01667 -0.92413 -3.00154 1.15458 1.10725 -0.97016 -3.09723 -3.13758 0.00399 0.00160 -3.14001 3.13773 -0.00357 -0.00131 3.14057 3.14032 -0.00135 -0.00130 3.14021 -3.14004 0.00079 0.00159 -3.14077 -0.00029 3.14138 3.14132 -0.00019 -0.00027 -3.14112 3.14102 0.00017 3.12895 1.00110 -1.02434 1.04114 -1.08670 -3.11214 -1.06552 3.08983 1.06439 3.14072 1.04989 -1.05186 -1.03037 -3.12120 1.06023 1.02601 -1.06482 3.11661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000014 0.002887 0.000696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.998325e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 21 22 22 22 12 13 15 18 13 6 7 11 13 14 37 8 23 24 9 25 26 10 27 28 10 29 30 31 32 12 33 34 35 36 16 17 20 21 20 40 21 41 19 38 39 22 42 43 44 45 46 47 48 1.487 1.411 1.4049 1.4738 1.2571 1.4862 1.4852 1.4815 1.3828 1.4247 1.022 1.542 1.1234 1.1053 1.5423 1.106 1.1233 1.5455 1.1071 1.1071 1.546 1.1071 1.1072 1.1064 1.1102 1.5343 1.1171 1.1053 1.1035 1.1043 1.4221 1.4163 1.4172 1.4163 1.404 1.0973 1.4125 1.092 1.5306 1.1108 1.1108 1.5443 1.106 1.1059 1.094 1.0938 1.1042 1.1064 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A85 A86 A87 A88 A89 12 15 6 6 7 13 13 14 4 4 4 8 8 23 4 4 4 9 9 25 6 6 6 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 4 4 4 12 12 33 1 1 1 11 11 35 1 1 3 5 5 16 2 2 20 14 14 20 14 14 21 2 2 2 19 19 38 18 18 18 22 22 42 15 15 16 15 15 17 19 19 19 46 46 47 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 13 18 7 11 11 14 37 37 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 3 5 5 16 17 17 20 21 21 20 40 40 21 41 41 19 38 39 38 39 39 22 42 43 42 43 43 16 44 44 17 45 45 46 47 48 47 48 48 115.1879 117.7057 111.4447 112.761 113.2754 127.6954 114.9426 117.3615 111.1705 110.6148 108.9394 109.1043 109.8297 107.0941 110.857 108.316 111.3156 109.9939 108.9325 107.3591 110.6916 108.7831 109.3321 109.6313 110.6684 107.6626 110.8202 109.3817 108.597 110.7075 109.5146 107.7423 110.1206 110.5321 109.34 110.5087 109.3246 106.9486 110.1988 112.6892 108.9601 109.3609 108.4965 107.0042 106.1351 109.5493 108.9262 111.1208 112.6281 108.4209 124.1759 107.8265 127.9976 117.5431 123.2145 119.2422 115.5679 124.9352 119.4968 120.6663 120.0172 119.3165 120.0505 119.4928 120.4567 107.0782 109.6794 109.6746 110.9127 110.9612 108.5219 111.7166 108.7137 108.8136 110.277 110.3078 106.8711 120.0834 118.8062 121.1103 120.4607 121.056 118.4834 110.7258 111.4329 111.3694 107.6538 107.6796 107.8063 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 13 13 13 12 12 18 18 15 15 15 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 37 37 13 13 37 37 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 5 5 17 17 5 5 16 16 2 2 21 21 2 2 20 20 14 14 40 40 14 14 41 41 2 2 2 38 38 38 39 39 39 18 18 18 42 42 42 43 43 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 12 12 12 13 13 15 15 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 11 35 36 3 5 20 21 19 38 39 8 23 24 8 23 24 9 25 26 9 25 26 12 33 34 12 33 34 1 3 1 3 16 17 16 17 10 27 28 10 27 28 10 27 28 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 1 35 36 1 35 36 1 35 36 20 40 20 40 21 41 21 41 16 44 16 44 17 45 17 45 15 44 15 44 15 45 15 45 22 42 43 22 42 43 22 42 43 46 47 48 46 47 48 46 47 176.285 -63.6631 54.7773 -0.8535 179.1405 179.8442 -0.1548 -179.9807 -59.553 59.5359 58.9858 -62.3914 -179.85 -172.3176 66.3052 -51.1534 -59.0296 -179.7965 62.3945 172.548 51.7811 -66.0279 82.9315 -39.527 -158.1333 -149.3284 88.2132 -30.3932 -179.6377 0.356 0.1002 -179.9061 -179.668 0.4799 0.5996 -179.2525 -56.2453 64.2714 -178.4096 66.0113 -173.472 -56.153 -176.8861 -56.3694 60.9496 56.6036 178.9343 -63.7294 176.3717 -61.2976 56.0387 -66.2116 56.1191 173.4554 53.6799 176.0672 -66.4583 -66.3304 56.0569 173.5314 175.0589 -62.5539 54.9206 -53.9701 -176.3712 66.1775 -175.5249 62.074 -55.3774 65.8153 -56.5858 -174.0372 -177.367 63.6089 -58.2629 -52.9701 -171.9942 66.134 63.4151 -55.609 -177.4807 -179.757 0.23 0.1011 -179.9118 179.7729 -0.2251 -0.0768 179.9252 179.9237 -0.0833 -0.0773 179.9157 -179.8997 0.0602 0.1014 -179.9388 -0.024 179.9832 179.9889 -0.0039 -0.024 -179.9848 179.9741 0.0132 179.236 57.3134 -58.7345 59.5973 -62.3253 -178.3732 -61.1033 176.9741 60.9262 179.9178 60.1243 -60.2981 -59.0638 -178.8573 60.7203 58.7515 -61.042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19349999999986 AuxInfo=1/0/N:22,19,10,8,9,16,17,20,21,6,7,11,18,12,14,15,13,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,15.3,16.3,17.3,20.1/rA:48OOO1NNCCCCCCCC3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;s5;s2;s14;s14;s2;s18;s15s16;s15s17;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s18;s18;s16;s17;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.741719 0.000000 2.286932 6.523036 0.000000 3.685959 11.329682 5.056872 0.000000 2.244996 5.564113 2.341018 5.927221 0.000000 4.306064 11.707520 5.412824 1.469641 6.454944 0.000000 4.770772 12.487647 6.377480 1.469690 6.991551 2.425113 0.000000 5.728458 13.019265 6.598797 2.474017 7.874057 1.529428 2.900322 0.000000 6.097014 13.747617 7.435807 2.474335 8.333967 2.900745 1.529644 2.504466 0.000000 6.547267 14.109809 7.717815 2.922660 8.774553 2.521947 2.521676 1.524499 1.524368 0.000000 2.391952 10.131352 4.183998 1.462627 4.622667 2.408854 2.408926 3.772905 3.773219 4.291417 0.000000 1.421627 8.879366 2.688492 2.453669 3.563222 3.072860 3.724749 4.400804 4.893364 5.277387 1.520393 0.000000 1.374286 6.506422 1.224916 4.823486 1.381434 5.312795 6.016745 6.661015 7.253105 7.636223 3.673035 2.376879 0.000000 3.621959 4.150602 3.005180 7.276643 1.413511 7.748491 8.379208 9.134980 9.693059 10.106705 6.012450 4.861471 2.512231 0.000000 6.386458 1.360974 5.269014 9.991871 4.203141 10.393095 11.136980 11.725690 12.411064 12.786927 8.777482 7.546090 5.169649 2.789630 0.000000 4.646548 3.658409 4.383189 8.330287 2.432164 8.839335 9.324522 10.278985 10.712710 11.174665 6.978369 5.994191 3.747651 1.394833 2.415944 0.000000 4.299045 3.658313 2.866365 7.742779 2.432170 8.119960 8.965927 9.394728 10.158247 10.492811 6.637018 5.290860 2.964011 1.394958 2.415844 2.416034 0.000000 8.401887 1.426863 6.894206 11.857304 6.342866 12.247531 13.055924 13.471163 14.233715 14.603064 10.755769 9.413693 7.093577 4.965894 2.378177 4.750384 4.153520 0.000000 9.779960 2.398443 8.354837 13.270969 7.674853 13.712169 14.429652 14.946903 15.628946 16.050108 12.141406 10.831671 8.502606 6.287349 3.609443 5.867969 5.601520 1.521015 0.000000 5.951999 2.386591 5.345987 9.635381 3.708189 10.105719 10.670543 11.518812 12.033509 12.472247 8.315493 7.251710 4.924766 2.416037 1.394862 1.394956 2.789811 3.614334 4.602252 0.000000 5.684667 2.386648 4.193046 9.132021 3.708015 9.482715 10.358442 10.736961 11.542459 11.864999 8.030975 6.681877 4.357990 2.415956 1.394836 2.789753 1.394750 2.783895 4.257494 2.416055 0.000000 10.680341 3.755213 9.065354 14.025862 8.692118 14.475361 15.208261 15.624461 16.327645 16.754234 12.987002 11.619824 9.369034 7.353222 4.837833 7.115705 6.494136 2.517211 1.518126 5.941345 5.180910 0.000000 4.547298 11.931284 5.903948 2.124616 6.630030 1.098280 2.714236 2.158276 3.320066 2.815527 2.675221 3.549280 5.635712 7.943158 10.610156 8.926040 8.441251 12.580957 14.038210 10.218515 9.797705 14.891430 0.000000 3.975888 10.990272 4.699180 2.125335 5.966227 1.094732 3.384481 2.126678 3.887938 3.445193 2.667420 2.759989 4.762928 7.167718 9.707481 8.326754 7.405905 11.486983 12.974616 9.527182 8.733649 13.709122 1.764552 0.000000 4.791730 12.375543 6.452145 2.112322 6.919734 3.377147 1.096892 3.886595 2.138057 3.452881 2.649195 3.896347 6.027350 8.291852 11.030792 9.182574 8.924900 12.924262 14.244583 10.525422 10.301180 15.006428 3.718331 4.218040 0.000000 5.005408 12.728507 6.835802 2.124059 7.172852 2.716779 1.098016 3.324371 2.162491 2.821374 2.671615 4.148938 6.329770 8.583200 11.368858 9.424021 9.290957 13.401248 14.767823 10.798386 10.682255 15.633543 2.543415 3.724274 1.768099 0.000000 5.858748 12.922633 6.419518 2.767730 7.948515 2.160494 3.342273 1.097490 2.814352 2.154878 4.095638 4.454763 6.652659 9.148130 11.656925 10.367855 9.272691 13.262327 14.733580 11.558277 10.586787 15.314563 3.062026 2.425141 4.146508 4.027364 0.000000 6.357392 13.418009 7.101506 3.416520 8.412747 2.161839 3.879944 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2.120628 6.009460 1.105343 3.405439 2.180792 3.929743 3.498633 2.648629 2.834539 4.848757 7.232826 9.876263 8.352153 7.594231 11.796143 13.293663 9.599402 8.953621 14.108131 1.792740 0.000000 4.784999 12.512224 6.477777 2.112183 6.939636 3.400988 1.105960 3.932722 2.183655 3.502380 2.652185 3.832393 6.044171 8.322548 11.120061 9.194739 9.024282 13.285593 14.742829 10.557307 10.415526 15.727676 3.745162 4.219148 0.000000 5.183661 13.036343 7.050480 2.163405 7.373764 2.757792 1.123253 3.364237 2.182801 2.830487 2.816921 4.285688 6.534451 8.795405 11.635003 9.604690 9.578393 13.864516 15.314427 10.997912 10.981337 16.339348 2.572047 3.757299 1.796144 0.000000 5.862711 13.122352 6.427878 2.772771 7.945066 2.168545 3.357555 1.107058 2.824547 2.182628 4.096367 4.408096 6.656054 9.154350 11.765053 10.364905 9.366075 13.555383 15.081169 11.595986 10.718962 15.781275 3.093797 2.478083 4.170735 4.057112 0.000000 6.470126 13.715551 7.240297 3.447581 8.518922 2.175692 3.930009 1.107098 3.502552 2.195939 4.636737 5.175334 7.337250 9.744490 12.362837 10.866674 10.051050 14.209877 15.712604 12.113474 11.393834 16.457015 2.482707 2.516288 4.973668 4.169587 1.787450 0.000000 6.987966 14.813996 8.458113 3.444091 9.224884 3.927655 2.176658 3.503087 1.107136 2.196879 4.642647 5.804419 8.206601 10.609458 13.414024 11.553162 11.209699 15.512371 16.999902 12.915569 12.616100 17.913111 4.165313 4.972927 2.522446 2.480791 3.846085 4.357871 0.000000 6.204589 13.822664 7.270305 2.759499 8.402424 3.342834 2.166507 2.818577 1.107181 2.181627 4.089636 4.852768 7.239450 9.713788 12.438674 10.798511 10.127862 14.391793 15.901652 12.102932 11.515245 16.712709 4.041701 4.159901 2.476266 3.090687 2.657771 3.842601 1.788489 0.000000 7.626880 15.279648 8.647334 3.940482 9.848563 3.504128 3.506152 2.193656 2.193771 1.106371 5.399399 6.250157 8.664384 11.165182 13.893806 12.260222 11.555000 15.822420 17.341048 13.570222 12.943458 18.119642 3.844504 4.345599 4.348750 3.844212 2.503909 2.561167 2.558738 2.505541 0.000000 6.956597 14.726315 8.346676 3.378103 9.174971 2.830709 2.831081 2.181180 2.181393 1.110170 4.629971 5.763095 8.135875 10.543338 13.330365 11.507434 11.112191 15.402094 16.892227 12.858641 12.512878 17.784283 2.661380 3.838810 3.842900 2.661394 3.094655 2.496236 2.499894 3.094248 1.781191 0.000000 2.590433 10.267009 4.616959 2.172453 4.655729 2.636055 3.013696 4.140545 4.396850 4.700323 1.117080 2.176778 3.919574 6.056424 8.873363 6.867017 6.885659 11.118133 12.550323 8.244403 8.265462 13.603312 2.525590 2.755683 3.353113 2.945402 4.627878 4.757116 5.142706 4.862568 5.786036 4.719841 0.000000 2.660942 10.384719 4.686945 2.116773 4.763672 3.386072 2.527176 4.604923 3.992363 4.851693 1.105305 2.156806 4.005831 6.169048 8.989706 6.990183 6.987177 11.229325 12.664928 8.367972 8.371156 13.714865 3.647928 3.715736 2.244988 2.837142 4.842527 5.504115 4.613108 4.225723 5.863385 5.096224 1.786542 0.000000 2.127670 9.223491 2.791966 2.773287 3.986603 3.704119 3.906063 4.708065 4.868976 5.494849 2.189079 1.103526 2.751182 5.186617 7.847070 6.372658 5.538274 9.799718 11.303152 7.601407 6.922319 12.157949 4.476687 3.438392 3.791727 4.659806 4.435604 5.541584 5.776967 4.605906 6.318741 6.103142 3.101528 2.479861 0.000000 2.120335 9.158198 2.654012 2.754222 3.946932 2.942262 4.205981 4.135771 5.137376 5.273522 2.208494 1.104327 2.676590 5.131395 7.782328 6.338413 5.453232 9.718373 11.226491 7.558355 6.838383 12.067053 3.577978 2.238102 4.524038 4.725000 4.049309 4.680505 6.156575 5.105439 6.144803 5.729802 2.589811 3.099677 1.790946 0.000000 2.284039 6.148890 3.220584 5.921924 1.022033 6.564202 6.878037 8.020128 8.285060 8.816525 4.488978 3.769572 2.036815 2.100690 4.790110 2.576400 3.392540 7.196518 8.526915 3.977212 4.550800 9.740517 6.702567 6.129233 6.688829 7.032840 8.126909 8.604468 9.029942 8.393546 9.835820 9.013004 4.345821 4.457367 4.247446 4.245659 0.000000 8.555937 2.123374 6.933952 12.008887 6.524164 12.272555 13.300237 13.432248 14.403839 14.665218 10.904770 9.563223 7.202978 5.163480 2.752807 5.098758 4.198271 1.110812 2.188659 4.072949 2.851210 2.805479 12.653945 11.388221 13.215890 13.704851 13.169858 13.750807 15.350916 14.199325 15.488049 15.084724 10.917540 11.169779 9.652950 9.395714 7.225928 0.000000 8.550299 2.123279 6.934494 12.020804 6.521248 12.483590 13.226144 13.622714 14.324526 14.759107 10.909974 9.553989 7.200416 5.162106 2.752591 5.099302 4.195837 1.110767 2.189239 4.074310 2.848923 2.818293 12.952788 11.681193 13.001527 13.709342 13.287232 14.070273 15.223247 14.033096 15.568121 15.251408 11.066853 11.028207 9.467429 9.548493 7.220815 1.803224 0.000000 4.614147 4.551437 4.935364 8.258882 2.648421 8.858765 9.169293 10.329582 10.603839 11.140774 6.813206 6.091283 4.029624 2.188093 3.434726 1.097347 3.445228 5.867252 6.957614 2.164254 3.915693 8.349123 8.923955 8.374081 8.924963 9.254760 10.439351 10.861481 11.311188 10.716552 12.169300 11.290856 6.581093 6.708390 6.493185 6.480983 2.343499 6.100629 6.101929 0.000000 4.167573 4.673797 2.240327 7.388819 2.745011 7.776866 8.682137 8.899508 9.721885 10.059414 6.386223 4.949028 2.757742 2.172859 3.446502 3.437611 1.092012 4.976070 6.504773 3.922158 2.179722 7.275101 8.302233 6.970086 8.604747 9.200601 8.596084 9.358415 10.674552 9.477404 10.870025 10.559201 6.609360 6.696555 4.944109 4.837418 3.753551 4.727981 4.724691 4.347269 0.000000 10.367911 2.619613 9.071258 13.993394 8.171318 14.317773 15.207474 15.574642 16.419594 16.744523 12.768952 11.543282 9.109789 6.756964 3.959070 6.180636 6.156761 2.156869 1.106006 4.837179 4.793766 2.189081 14.595675 13.486016 15.060313 15.516317 15.394575 15.910526 17.312457 16.282621 17.627476 17.086165 12.685629 12.925730 11.690705 11.484923 8.659047 2.524168 3.091013 6.953512 6.916787 0.000000 10.372016 2.632935 9.076083 14.010418 8.179049 14.502542 15.151569 15.741585 16.357639 16.831400 12.781664 11.542570 9.115229 6.766051 3.970173 6.195265 6.161136 2.158094 1.105911 4.853999 4.797685 2.189404 14.859039 13.735951 14.883743 15.529311 15.497132 16.187703 17.208252 16.145430 17.701767 17.238167 12.821846 12.814799 11.546012 11.613844 8.666947 3.091827 2.517078 6.970746 6.917762 1.776584 0.000000 6.825340 2.569303 6.468994 10.554025 4.613747 11.091710 11.549355 12.517860 12.936061 13.438705 9.152997 8.240925 5.916042 3.453337 2.167845 2.180647 3.924048 4.039893 4.786883 1.094014 3.432278 6.286498 11.218084 10.487322 11.298814 11.699454 12.532763 12.998813 13.688679 12.963294 14.434358 13.644582 8.969806 9.097485 8.527517 8.495194 4.680303 4.509276 4.512075 2.506611 5.016060 4.680169 4.702172 0.000000 6.514679 2.793322 4.727713 9.870114 4.654720 10.230515 11.148552 11.348828 12.205568 12.538828 8.822047 7.418979 5.118134 3.431020 2.191035 3.912028 2.159890 2.600787 4.120557 3.447456 1.093833 4.789552 10.712360 9.386817 11.029919 11.638663 11.027192 11.754462 13.149470 11.941557 13.339379 13.027512 8.973033 9.071324 7.399043 7.301431 5.508357 2.359633 2.355596 5.009373 2.487717 4.643208 4.641375 4.345625 0.000000 12.180284 4.606393 10.586775 15.693004 10.065742 16.038450 16.935693 17.184166 18.047955 18.391967 14.562973 13.226458 10.839663 8.652898 5.891111 8.286095 7.793043 3.504687 2.193474 6.987572 6.383447 1.104245 16.438498 15.172261 16.756543 17.361770 16.871837 17.531148 18.966791 17.785944 19.201451 18.841069 14.610506 14.724166 13.219290 13.132326 10.674078 3.817725 3.826583 9.151009 8.348235 2.533055 2.531502 6.946070 5.868510 0.000000 11.142190 4.162456 9.397460 14.540106 9.136462 14.938328 15.778669 16.013680 16.821758 17.207455 13.480722 12.086840 9.770002 7.770374 5.212494 7.633787 6.756333 2.819319 2.204027 6.471826 5.397367 1.106382 15.431531 14.084239 15.571133 16.290074 15.622236 16.406768 17.744027 16.482219 17.972499 17.731175 13.641545 13.633532 11.968818 12.004192 9.839482 3.176129 2.639317 8.594260 7.173679 3.116290 2.557789 6.669082 4.719637 1.784501 0.000000 11.140523 4.154136 9.395698 14.526253 9.131270 14.760680 15.835192 15.851648 16.885171 17.124879 13.470939 12.090123 9.767251 7.764039 5.204930 7.622572 6.754659 2.819679 2.203157 6.459406 5.396077 1.106290 15.179042 13.841972 15.743426 16.279870 15.523182 16.134762 17.848402 16.620454 17.901976 17.585229 13.514893 13.740633 12.112125 11.881574 9.833847 2.625516 3.196684 8.580550 7.175695 2.554323 3.115804 6.652926 4.724529 1.784720 1.787888 0.000000 1.2327390 0.0571151 0.0554849 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= 246 246 246 246 246 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 11741 LenP2D= 36329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.34D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 246 246 246 246 246 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -996.786996641358 -996.809380456814 -0.022383815457 -997.115769099449 -0.306388642635 -997.072041992748 0.043727106702 -997.246614238858 -0.174572246110 -997.263217547546 -0.016603308689 -997.263923180169 -0.000705632623 -997.264024222235 -0.000101042066 -997.264030942116 -0.000006719881 -997.264247082465 -0.000216140349 -997.264246840572 0.000000241893 -997.264247525702 -0.000000685130 -997.264247616103 -0.000000090401 -997.264247637024 -0.000000020921 -997.264247639178 -0.000000002154 -997.264247639387 -0.000000000209 -997.264247639403 -0.000000000016 -997.264247639 17 9.937850540452e+02 -5.679674372721e+03 2.011522679237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680234. IVT= 244406 IEndB= 244406 NGot= 4160749568 MDV= 3471242407 LenX= 3471242407 LenY= 3471167982 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.99387698e-01 5.41060377e-01 2.23611851e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006135221 0.038584415 0.003145069 -0.024641420 0.026658150 -0.003202772 -0.006115469 -0.048434270 -0.005029400 -0.005147686 -0.001376284 0.003802098 0.002915166 0.012186528 0.001516666 0.005596515 -0.014447141 -0.000551417 0.006103223 -0.008658507 0.008759325 0.001435781 -0.002557152 -0.002147999 0.002566546 0.000928675 0.002064877 0.003207608 -0.001285528 -0.000674103 -0.010534919 0.001724554 0.010623637 0.017108321 -0.017244918 -0.001688932 -0.011342177 0.029986818 0.001950732 0.020966660 -0.011974003 0.000776283 0.009208751 -0.006621472 -0.001044577 -0.002135076 0.010112809 -0.000305263 -0.011185479 -0.018110125 -0.002600787 -0.016009525 -0.012838157 0.005283872 -0.002465161 0.007385838 -0.004504641 -0.003450029 0.013311780 -0.000589587 0.011405530 -0.005520708 -0.000447632 -0.002772479 -0.003382770 0.001292347 0.003099447 0.012379818 -0.008446145 -0.008011403 -0.000663110 -0.000366913 -0.005677208 0.001977449 0.004226277 0.004500397 0.012641855 -0.007259405 -0.002990945 -0.004490706 0.003402572 0.000214213 -0.001694595 -0.007520827 0.004544720 0.004815343 0.004219667 -0.003143590 -0.004406579 0.003655358 0.006258148 -0.003851393 -0.000067732 0.002790706 0.006238935 -0.004588138 -0.000715070 0.007497086 -0.011417682 0.002711026 0.000995988 0.006007958 0.002474296 -0.005454269 0.002210933 0.001396505 -0.006977253 -0.004322624 0.005239096 0.002900773 0.000589235 0.000345708 -0.009152997 -0.004453163 0.007497756 -0.002726605 0.003784916 0.002916910 0.006005415 0.000871439 0.011201002 0.000268661 0.000772763 -0.002577099 0.002378087 -0.005774143 0.002328155 0.004905633 0.004153852 -0.005130263 0.002502211 0.000051013 -0.003971953 -0.003632817 -0.000366437 -0.006122825 -0.000557689 0.002242805 0.002953859 -0.003838021 0.006019889 -0.000711048 -0.006489755 -0.004053266 0.048434270 0.009103125 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.286079280987 -997.286122339290 -0.000043058303 -997.286269325393 -0.000146986103 -997.286267064748 0.000002260645 -997.286270078597 -0.000003013849 -997.286270040803 0.000000037793 -997.286270112826 -0.000000072022 -997.286270115838 -0.000000003012 -997.286270116030 -0.000000000192 -997.286270116036 -0.000000000007 -997.286270116050 -0.000000000013 -997.286270116 11 9.923201252048e+02 -5.619412263884e+03 1.982396129323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680234. IVT= 244406 IEndB= 244406 NGot= 4160749568 MDV= 3471242407 LenX= 3471242407 LenY= 3471167982 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796733 -18.783837 -18.746728 -14.042919 -13.988027 -10.044951 -9.957558 -9.950290 -9.949815 -9.946515 -9.921744 -9.916065 -9.915402 -9.910493 -9.903850 -9.903638 -9.900165 -9.898325 -9.890793 -9.889691 -9.888716 -9.888683 -1.004947 -0.959844 -0.924327 -0.868842 -0.840442 -0.771183 -0.723678 -0.717793 -0.687290 -0.679353 -0.677028 -0.661788 -0.621719 -0.593468 -0.572726 -0.559644 -0.555035 -0.533452 -0.529332 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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 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 1.13236 0.85936 0.94590 0.89630 0.96496 1.16766 1.29136 0.18014 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0.19590 0.51188 0.27020 0.51206 0.27001 0.51205 0.23791 0.51630 0.23715 0.51064 0.26270 0.51028 0.27951 0.51032 0.27934 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 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.317981 -0.268709 -0.275710 -0.081496 -0.460814 -0.363340 -0.370751 -0.392166 -0.385971 -0.398971 -0.356038 -0.264400 0.258027 0.480206 0.341761 -0.433054 -0.364131 -0.254510 -0.393934 -0.359514 -0.338220 -0.678761 0.174408 0.208746 0.212772 0.167897 0.207715 0.192650 0.192377 0.205484 0.215205 0.188941 0.198237 0.217512 0.238755 0.229770 0.326065 0.200407 0.200903 0.223403 0.297591 0.217914 0.217927 0.250046 0.246548 0.226653 0.210207 0.210344 0.00000 2.34775847e-01 4.60540663e-01 -1.80437883e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5967 1.1706 -0.4586 1.3917 -103.5497 -127.5020 -134.6608 11.9479 -2.6046 1.0447 18.3545 -5.5978 -12.7566 11.9479 -2.6046 1.0447 -67.0160 38.5758 -38.7791 -29.1831 -61.1006 -13.9925 4.4955 2.0171 -14.0549 10.7787 -21833.3686 -1017.6137 -402.7723 348.0777 150.4964 -214.6509 -48.2941 231.5669 -44.2315 -4066.2243 -4035.0789 -248.5181 1.8161 76.9735 -36.4015 0 -997.2862701 4.099E-9 2.548E-5 13.6460971,-4.1618454,-9.4842518,8.8829417,-1.9364915,0.7766938 C01 [X(C17H26N2O3)] 0.2347758 0.4605407 -0.1804379 @ 0.000045374 -0.000020005 -0.000044362 -0.000061644 0.000048618 -0.000038828 0.000029196 -0.000070673 -0.000034182 0.000027935 -0.000017739 -0.000002874 0.000029948 -0.000043503 -0.000009174 0.000013510 0.000001908 -0.000000884 0.000004883 -0.000003971 0.000001496 -0.000014625 -0.000004563 -0.000021909 0.000000491 0.000007087 0.000013291 0.000009335 -0.000002184 0.000004023 -0.000026784 0.000027351 -0.000006648 -0.000016322 0.000018811 0.000034306 -0.000060986 0.000105329 0.000094731 0.000014530 0.000018944 0.000001248 0.000124486 -0.000021702 0.000017189 -0.000019069 0.000019011 0.000024498 -0.000077740 -0.000056062 -0.000024532 -0.000021572 -0.000058810 0.000026283 -0.000009317 0.000009520 0.000005013 0.000005123 0.000034772 0.000002209 0.000015992 0.000016565 -0.000005837 -0.000003905 0.000002235 -0.000011707 -0.000001364 0.000003504 0.000001536 0.000000158 0.000014899 -0.000009334 -0.000008158 -0.000007146 -0.000005034 0.000003429 0.000000322 0.000007279 -0.000005081 0.000003547 -0.000006390 0.000004114 0.000004544 -0.000001086 -0.000001200 -0.000013316 0.000000816 0.000000158 -0.000010985 -0.000003230 0.000003263 0.000005516 -0.000011680 -0.000004395 0.000010075 -0.000001593 -0.000011453 -0.000003334 0.000011024 0.000017103 -0.000015960 -0.000002679 -0.000022565 -0.000011884 -0.000004277 0.000009627 0.000001881 -0.000010128 -0.000001163 0.000002838 0.000005855 -0.000001536 0.000030778 -0.000004728 0.000000126 -0.000021151 -0.000007897 0.000013749 -0.000001958 0.000010824 0.000027241 0.000016852 0.000004784 -0.000002251 -0.000008422 0.000003530 0.000012480 0.000003007 0.000001885 -0.000013000 -0.000008779 0.000015022 -0.000021184 -0.000000133 0.000004818 -0.000004072 -0.000003780 -0.000012446 -0.000002097 -0.000004682 -0.000004154 -0.000000764 0.000002825 -0.000006066 280.19349999999986 AuxInfo=1/0/N:22,19,10,8,9,16,17,20,21,6,7,11,18,12,14,15,13,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,15.3,16.3,17.3,20.1/rA:48OOO1NNCCCCCCCC3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;s5;s2;s14;s14;s2;s18;s15s16;s15s17;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s18;s18;s16;s17;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000041593 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:22,19,10,8,9,16,17,20,21,6,7,11,18,12,14,15,13,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,15.3,16.3,17.3,20.1/rA:48OOO1NNCCCCCCCC3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;s5;s2;s14;s14;s2;s18;s15s16;s15s17;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s18;s18;s16;s17;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29479.inp" -scrdir="/scratch/" chk=000041593-Freq.chk nprocshared=8 mem=31GB #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 000041593 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000303 0.000074 0.069086 0.024952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.330991e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1647.4097297682 272 632 272 83 83 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 48 48 48 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 0 280.19349999999986 AuxInfo=1/0/N:22,19,10,8,9,16,17,20,21,6,7,11,18,12,14,15,13,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,15.3,16.3,17.3,20.1/rA:48OOO1NNCCCCCCCC3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;s5;s2;s14;s14;s2;s18;s15s16;s15s17;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s18;s18;s16;s17;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.883060 0.000000 2.358760 6.731520 0.000000 3.740123 11.555430 5.166224 0.000000 2.257773 5.662887 2.373296 5.993089 0.000000 4.425571 11.998730 5.591185 1.486231 6.572646 0.000000 4.849641 12.714166 6.486184 1.485191 7.089689 2.455340 0.000000 5.815073 13.288082 6.708197 2.498377 7.958064 1.541983 2.935661 0.000000 6.151433 13.955324 7.490177 2.493119 8.401150 2.929736 1.542319 2.534277 0.000000 6.644766 14.375480 7.827428 2.945178 8.878914 2.539774 2.542407 1.545517 1.545986 0.000000 2.415201 10.297502 4.263593 1.481528 4.659896 2.471351 2.477834 3.830475 3.831747 4.367562 0.000000 1.486963 9.100821 2.766930 2.473607 3.629384 3.186679 3.750294 4.450218 4.878960 5.321898 1.534305 0.000000 1.410975 6.654326 1.257064 4.905531 1.382785 5.457314 6.116761 6.757380 7.314047 7.743481 3.725287 2.446985 0.000000 3.649360 4.241561 3.030935 7.358116 1.424734 7.881680 8.488356 9.230424 9.767348 10.220755 6.062731 4.938755 2.520169 0.000000 6.478306 1.404889 5.391218 10.153596 4.263048 10.613425 11.310726 11.913848 12.556049 12.981907 8.892707 7.702473 5.255662 2.839673 0.000000 4.649853 3.687720 4.429090 8.384388 2.434320 8.938961 9.411310 10.355120 10.776313 11.271827 6.999515 6.060329 3.757459 1.422066 2.444256 0.000000 4.410070 3.773348 2.958691 7.917137 2.499303 8.355826 9.150487 9.581041 10.300166 10.686626 6.772403 5.446608 3.047449 1.416320 2.455413 2.448676 0.000000 8.681419 1.473829 7.187771 12.233362 6.562474 12.620302 13.458405 13.816359 14.607124 14.977922 11.072374 9.763098 7.354518 5.153557 2.463985 4.906925 4.316773 0.000000 10.133889 2.416549 8.709853 13.726700 7.968062 14.116153 14.934375 15.329390 16.107025 16.486838 12.537333 11.256701 8.832923 6.545353 3.737045 6.102388 5.813663 1.530554 0.000000 5.984026 2.387637 5.428889 9.722494 3.732057 10.242683 10.780734 11.632377 12.121653 12.599936 8.363091 7.350241 4.965776 2.455609 1.417220 1.403969 2.830159 3.738031 4.794334 0.000000 5.804254 2.501666 4.317460 9.328772 3.776728 9.744110 10.560258 10.955418 11.707110 12.085979 8.179725 6.858428 4.456417 2.450415 1.416268 2.818366 1.412455 2.904705 4.407620 2.447628 0.000000 11.164325 3.809298 9.515261 14.638890 9.087299 14.978423 15.893868 16.106737 16.985199 17.320309 13.533076 12.176338 9.808076 7.687843 4.995794 7.428256 6.761386 2.544946 1.544330 6.190665 5.360073 0.000000 4.760670 12.298193 6.188392 2.155627 6.845266 1.123436 2.747515 2.184892 3.355109 2.828442 2.800765 3.769029 5.882780 8.174668 10.917690 9.111651 8.777437 13.005768 14.471796 10.437459 10.153089 15.400283 0.000000 4.025687 11.240433 4.847664 2.120628 6.009460 1.105343 3.405439 2.180793 3.929743 3.498632 2.648629 2.834539 4.848757 7.232827 9.876264 8.352154 7.594232 11.796144 13.293663 9.599403 8.953621 14.108131 1.792740 0.000000 4.785000 12.512224 6.477778 2.112183 6.939637 3.400989 1.105960 3.932722 2.183656 3.502379 2.652186 3.832394 6.044172 8.322548 11.120061 9.194740 9.024283 13.285593 14.742829 10.557308 10.415527 15.727676 3.745163 4.219149 0.000000 5.183662 13.036343 7.050481 2.163406 7.373764 2.757792 1.123253 3.364237 2.182801 2.830486 2.816921 4.285688 6.534451 8.795405 11.635003 9.604690 9.578393 13.864517 15.314427 10.997913 10.981337 16.339348 2.572046 3.757299 1.796144 0.000000 5.862711 13.122352 6.427878 2.772771 7.945066 2.168546 3.357556 1.107058 2.824547 2.182628 4.096368 4.408096 6.656054 9.154350 11.765053 10.364906 9.366076 13.555383 15.081169 11.595987 10.718962 15.781274 3.093798 2.478083 4.170735 4.057112 0.000000 6.470126 13.715551 7.240297 3.447581 8.518923 2.175693 3.930010 1.107098 3.502551 2.195938 4.636738 5.175334 7.337250 9.744490 12.362837 10.866674 10.051051 14.209878 15.712604 12.113474 11.393834 16.457015 2.482707 2.516288 4.973668 4.169586 1.787451 0.000000 6.987967 14.813996 8.458114 3.444091 9.224885 3.927655 2.176659 3.503087 1.107137 2.196879 4.642648 5.804420 8.206601 10.609458 13.414025 11.553163 11.209700 15.512371 16.999902 12.915570 12.616101 17.913111 4.165313 4.972928 2.522446 2.480792 3.846085 4.357871 0.000000 6.204589 13.822664 7.270305 2.759499 8.402424 3.342834 2.166507 2.818576 1.107181 2.181626 4.089636 4.852768 7.239450 9.713788 12.438674 10.798511 10.127863 14.391793 15.901652 12.102932 11.515245 16.712708 4.041701 4.159901 2.476267 3.090686 2.657771 3.842600 1.788489 0.000000 7.626880 15.279647 8.647334 3.940482 9.848563 3.504128 3.506152 2.193655 2.193770 1.106371 5.399399 6.250156 8.664384 11.165181 13.893806 12.260222 11.555000 15.822420 17.341048 13.570222 12.943458 18.119642 3.844504 4.345599 4.348749 3.844212 2.503909 2.561167 2.558737 2.505540 0.000000 6.956597 14.726314 8.346677 3.378104 9.174972 2.830709 2.831082 2.181180 2.181393 1.110171 4.629971 5.763095 8.135875 10.543339 13.330365 11.507434 11.112191 15.402095 16.892227 12.858642 12.512879 17.784283 2.661380 3.838810 3.842900 2.661393 3.094656 2.496236 2.499894 3.094248 1.781191 0.000000 2.590432 10.267008 4.616959 2.172454 4.655729 2.636055 3.013696 4.140546 4.396851 4.700323 1.117080 2.176778 3.919574 6.056424 8.873363 6.867017 6.885659 11.118133 12.550322 8.244403 8.265462 13.603311 2.525590 2.755684 3.353114 2.945402 4.627878 4.757116 5.142707 4.862568 5.786036 4.719842 0.000000 2.660942 10.384718 4.686945 2.116773 4.763672 3.386072 2.527176 4.604923 3.992363 4.851693 1.105306 2.156806 4.005831 6.169048 8.989706 6.990183 6.987177 11.229325 12.664927 8.367973 8.371156 13.714864 3.647929 3.715736 2.244989 2.837142 4.842528 5.504115 4.613109 4.225723 5.863385 5.096225 1.786542 0.000000 2.127670 9.223491 2.791966 2.773287 3.986603 3.704119 3.906063 4.708065 4.868977 5.494849 2.189079 1.103526 2.751182 5.186616 7.847070 6.372658 5.538274 9.799717 11.303151 7.601407 6.922319 12.157948 4.476688 3.438393 3.791727 4.659807 4.435604 5.541584 5.776967 4.605907 6.318741 6.103142 3.101528 2.479861 0.000000 2.120335 9.158198 2.654012 2.754222 3.946932 2.942262 4.205980 4.135771 5.137376 5.273522 2.208493 1.104327 2.676590 5.131395 7.782329 6.338413 5.453232 9.718374 11.226491 7.558355 6.838383 12.067053 3.577978 2.238102 4.524038 4.725000 4.049309 4.680505 6.156576 5.105439 6.144802 5.729802 2.589810 3.099676 1.790945 0.000000 2.284039 6.148889 3.220584 5.921925 1.022034 6.564201 6.878036 8.020128 8.285061 8.816524 4.488977 3.769572 2.036815 2.100690 4.790111 2.576400 3.392540 7.196518 8.526914 3.977213 4.550800 9.740517 6.702567 6.129233 6.688830 7.032840 8.126909 8.604468 9.029943 8.393546 9.835820 9.013004 4.345820 4.457367 4.247445 4.245659 0.000000 8.555937 2.123373 6.933952 12.008887 6.524163 12.272554 13.300236 13.432249 14.403839 14.665218 10.904770 9.563223 7.202977 5.163479 2.752807 5.098757 4.198271 1.110813 2.188659 4.072949 2.851209 2.805479 12.653945 11.388222 13.215890 13.704851 13.169858 13.750807 15.350916 14.199325 15.488048 15.084724 10.917540 11.169779 9.652950 9.395714 7.225928 0.000000 8.550299 2.123279 6.934494 12.020803 6.521247 12.483589 13.226144 13.622714 14.324525 14.759106 10.909974 9.553989 7.200415 5.162106 2.752590 5.099302 4.195837 1.110767 2.189239 4.074310 2.848923 2.818293 12.952788 11.681193 13.001527 13.709341 13.287231 14.070273 15.223247 14.033096 15.568121 15.251408 11.066852 11.028207 9.467428 9.548493 7.220815 1.803225 0.000000 4.614147 4.551437 4.935364 8.258883 2.648421 8.858764 9.169292 10.329582 10.603840 11.140774 6.813206 6.091283 4.029624 2.188093 3.434726 1.097347 3.445228 5.867252 6.957614 2.164254 3.915693 8.349122 8.923955 8.374081 8.924964 9.254761 10.439351 10.861481 11.311188 10.716552 12.169300 11.290856 6.581093 6.708390 6.493185 6.480983 2.343499 6.100628 6.101929 0.000000 4.167573 4.673796 2.240327 7.388820 2.745010 7.776867 8.682137 8.899509 9.721885 10.059414 6.386223 4.949028 2.757742 2.172859 3.446502 3.437610 1.092012 4.976070 6.504772 3.922158 2.179722 7.275100 8.302234 6.970087 8.604748 9.200601 8.596085 9.358416 10.674553 9.477404 10.870025 10.559201 6.609360 6.696555 4.944110 4.837418 3.753551 4.727980 4.724690 4.347269 0.000000 10.367910 2.619612 9.071258 13.993393 8.171317 14.317772 15.207473 15.574642 16.419594 16.744522 12.768952 11.543282 9.109789 6.756964 3.959069 6.180636 6.156760 2.156868 1.106006 4.837179 4.793765 2.189081 14.595675 13.486016 15.060313 15.516317 15.394575 15.910526 17.312457 16.282621 17.627475 17.086164 12.685628 12.925729 11.690704 11.484923 8.659046 2.524167 3.091012 6.953511 6.916786 0.000000 10.372016 2.632936 9.076083 14.010419 8.179049 14.502542 15.151569 15.741585 16.357640 16.831400 12.781664 11.542570 9.115230 6.766051 3.970173 6.195265 6.161137 2.158094 1.105912 4.853999 4.797685 2.189404 14.859040 13.735952 14.883744 15.529312 15.497133 16.187704 17.208253 16.145430 17.701767 17.238167 12.821846 12.814799 11.546011 11.613844 8.666947 3.091827 2.517078 6.970746 6.917761 1.776584 0.000000 6.825341 2.569302 6.468994 10.554025 4.613747 11.091710 11.549355 12.517861 12.936061 13.438705 9.152997 8.240926 5.916042 3.453337 2.167845 2.180647 3.924048 4.039893 4.786882 1.094013 3.432277 6.286497 11.218084 10.487323 11.298814 11.699455 12.532763 12.998813 13.688679 12.963294 14.434357 13.644582 8.969806 9.097485 8.527517 8.495194 4.680303 4.509275 4.512074 2.506611 5.016060 4.680168 4.702172 0.000000 6.514679 2.793322 4.727713 9.870115 4.654720 10.230516 11.148552 11.348829 12.205568 12.538828 8.822047 7.418979 5.118134 3.431021 2.191035 3.912028 2.159890 2.600787 4.120557 3.447457 1.093833 4.789551 10.712361 9.386818 11.029920 11.638663 11.027193 11.754462 13.149472 11.941558 13.339379 13.027513 8.973034 9.071324 7.399043 7.301432 5.508357 2.359632 2.355596 5.009374 2.487717 4.643207 4.641375 4.345625 0.000000 12.180283 4.606393 10.586774 15.693004 10.065741 16.038449 16.935692 17.184166 18.047955 18.391966 14.562973 13.226458 10.839663 8.652898 5.891111 8.286094 7.793043 3.504687 2.193474 6.987571 6.383447 1.104245 16.438498 15.172261 16.756543 17.361770 16.871836 17.531148 18.966792 17.785944 19.201451 18.841069 14.610505 14.724165 13.219289 13.132326 10.674078 3.817725 3.826583 9.151009 8.348235 2.533055 2.531502 6.946070 5.868509 0.000000 11.142190 4.162456 9.397460 14.540106 9.136461 14.938328 15.778668 16.013681 16.821759 17.207454 13.480722 12.086840 9.770002 7.770374 5.212494 7.633787 6.756333 2.819318 2.204027 6.471826 5.397367 1.106381 15.431532 14.084239 15.571134 16.290074 15.622236 16.406768 17.744027 16.482219 17.972499 17.731175 13.641545 13.633532 11.968818 12.004192 9.839482 3.176130 2.639317 8.594260 7.173679 3.116290 2.557789 6.669082 4.719637 1.784501 0.000000 11.140523 4.154137 9.395699 14.526254 9.131269 14.760680 15.835192 15.851648 16.885172 17.124879 13.470939 12.090124 9.767251 7.764040 5.204930 7.622572 6.754659 2.819680 2.203158 6.459407 5.396077 1.106290 15.179043 13.841973 15.743427 16.279870 15.523183 16.134763 17.848403 16.620454 17.901976 17.585229 13.514893 13.740633 12.112126 11.881575 9.833847 2.625517 3.196685 8.580550 7.175695 2.554324 3.115804 6.652927 4.724529 1.784720 1.787888 0.000000 C17H26N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:22,19,10,8,9,16,17,20,21,6,7,11,18,12,14,15,13,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,15.3,16.3,17.3,20.1/rA:48OOO1NNCCCCCCCC3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;s5;s2;s14;s14;s2;s18;s15s16;s15s17;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s18;s18;s16;s17;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2327390 0.0571151 0.0554849 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= 17020 NPrTT= 85618 LenC2= 11741 LenP2D= 36329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.34D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 246 246 246 246 246 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -996.835674005666 -996.803404368323 0.032269637343 -997.114985320677 -0.311580952354 -997.084670528185 0.030314792492 -997.246355119017 -0.161684590832 -997.285255182469 -0.038900063452 -997.286104592519 -0.000849410050 -997.286311772520 -0.000207180001 -997.286319899393 -0.000008126873 -997.286177362576 0.000142536817 -997.286176620404 0.000000742171 -997.286177843169 -0.000001222765 -997.286177850737 -0.000000007567 -997.286177873039 -0.000000022302 -997.286177874792 -0.000000001754 -997.286177874856 -0.000000000064 -997.286177874874 -0.000000000019 -997.286177875 17 9.923205162354e+02 -5.619412642511e+03 1.982396218633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680690. IVT= 244862 IEndB= 244862 NGot= 4160749568 MDV= 3471241951 LenX= 3471241951 LenY= 3471167526 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= 37128 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 4160748812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699450069. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 4.63D+02 1.53D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.63D+02 3.01D+00. 144 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 6.60D-01 1.07D-01. 144 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 3.15D-04 1.74D-03. 77 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 3.74D-08 2.16D-05. 8 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 4.31D-12 2.42D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.98D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 663 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.971 -2.813 190.332 3.957 6.658 137.023 465.196 3.364 370.841 8.044 29.803 225.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2561.100S Tue May 9 03:53:09 2017 -18.79673 -18.78384 -18.74673 -14.04292 -13.98801 -10.04495 -9.95756 -9.95029 -9.94981 -9.94651 -9.92175 -9.91605 -9.91540 -9.91050 -9.90385 -9.90364 -9.90017 -9.89832 -9.89079 -9.88968 -9.88870 -9.88867 -1.00495 -0.95985 -0.92433 -0.86884 -0.84044 -0.77119 -0.72367 -0.71779 -0.68729 -0.67936 -0.67703 -0.66179 -0.62172 -0.59347 -0.57273 -0.55964 -0.55504 -0.53345 -0.52933 -0.51653 -0.49787 -0.48794 -0.47761 -0.46274 -0.43629 -0.43317 -0.43050 -0.41560 -0.40665 -0.39865 -0.39649 -0.39591 -0.38561 -0.37950 -0.37738 -0.37190 -0.37097 -0.36379 -0.35626 -0.35282 -0.34421 -0.33981 -0.33195 -0.32665 -0.31806 -0.31217 -0.30590 -0.30450 -0.30067 -0.29933 -0.28712 -0.27948 -0.27499 -0.27108 -0.26926 -0.24715 -0.23991 -0.22633 -0.22581 -0.17406 -0.16402 -0.03773 -0.03286 0.01430 0.04549 0.05306 0.06834 0.08289 0.08608 0.09481 0.09531 0.10245 0.10341 0.10762 0.11173 0.11718 0.11946 0.12554 0.13258 0.13757 0.14049 0.14318 0.15109 0.15507 0.15638 0.15811 0.16326 0.16641 0.17229 0.17339 0.17459 0.18081 0.18667 0.19031 0.19181 0.20166 0.20334 0.20375 0.20551 0.21430 0.21814 0.22065 0.22200 0.22504 0.23019 0.24120 0.24220 0.24844 0.25379 0.26534 0.26687 0.26945 0.27469 0.28107 0.28575 0.29166 0.29647 0.30030 0.30296 0.30707 0.31554 0.31942 0.32174 0.32571 0.33056 0.33366 0.34411 0.34533 0.35216 0.36071 0.36549 0.36643 0.37223 0.37725 0.38045 0.38382 0.39509 0.40331 0.41118 0.42116 0.42786 0.43044 0.43530 0.43826 0.44677 0.45148 0.45290 0.46497 0.46922 0.47494 0.48318 0.48750 0.49814 0.50669 0.51455 0.52585 0.53521 0.55559 0.55899 0.58295 0.58850 0.61293 0.62368 0.64991 0.66260 0.67875 0.68713 0.72216 0.73342 0.74991 0.79363 0.80717 0.81672 0.83122 0.83340 0.84260 0.84436 0.85262 0.87515 0.88253 0.89058 0.91252 0.91953 0.92350 0.93965 0.94040 0.94542 0.95454 0.96467 0.98263 0.98698 0.99775 1.00453 1.01342 1.03180 1.03831 1.04917 1.07209 1.07913 1.09558 1.10163 1.10287 1.11037 1.11228 1.11614 1.13396 1.13785 1.16692 1.16894 1.17961 1.18827 1.19691 1.21753 1.21892 1.23212 1.26513 1.30438 1.34181 1.35781 1.38334 1.39719 1.44828 1.46176 1.48279 1.56784 1.68302 1.73581 1.81429 22.28866 22.39027 22.47755 22.49565 22.52973 22.54704 22.57726 22.58364 22.59350 22.59902 22.62845 22.64156 22.65318 22.67159 22.67461 22.71695 22.78156 31.49923 31.54569 41.51928 41.54166 41.57369 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 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.317998 -0.268691 -0.275672 -0.081403 -0.460751 -0.363355 -0.370786 -0.392033 -0.385842 -0.398868 -0.356231 -0.264299 0.257942 0.480091 0.341713 -0.433067 -0.363963 -0.254544 -0.393867 -0.359481 -0.338246 -0.678718 0.174388 0.208747 0.212805 0.167864 0.207638 0.192619 0.192335 0.205408 0.215162 0.188878 0.198290 0.217544 0.238715 0.229763 0.326045 0.200408 0.200912 0.223394 0.297574 0.217895 0.217911 0.250054 0.246563 0.226643 0.210187 0.210328 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 O O O N N C C C C C C C C C C C C C C C C C -0.317998 -0.268691 -0.275672 -0.081403 -0.134707 0.019780 0.009882 0.008224 0.011901 0.005172 0.059603 0.204179 0.257942 0.480091 0.341713 -0.209672 -0.066389 0.146775 0.041939 -0.109426 -0.091683 -0.031560 0.00000 -2.44975519e-01 4.27543759e-01 2.38383261e-01 3.40970943e+02 -2.81324430e+00 1.90331828e+02 3.95688413e+00 6.65752620e+00 1.37023136e+02 -17.8946 -8.1137 -3.2942 -0.0017 0.0015 0.0022 1.3401 16.0067 22.9901 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.5990 15.9455 22.8966 31.0164 54.5945 55.6249 64.6380 83.2080 88.6276 106.4605 128.7487 143.3406 146.8145 172.0139 191.3842 225.0714 226.7951 248.3975 270.3443 278.5498 314.1576 351.5552 362.2604 369.7035 381.7907 412.4519 414.2642 448.9185 464.6236 480.5300 522.3375 557.2299 584.2423 628.9422 629.5243 694.4505 699.0232 718.2299 756.1895 768.0516 779.1398 793.5200 805.0351 814.5822 833.1406 836.8882 851.2985 854.6634 896.3495 901.7648 903.8581 916.7416 940.1396 957.5662 966.5769 983.0563 994.0584 997.5003 1014.4554 1045.8976 1050.6283 1055.0597 1088.8065 1101.0805 1115.7625 1122.5927 1125.9344 1136.0659 1142.9530 1150.4705 1158.7866 1161.8006 1178.6143 1183.8409 1218.7436 1230.3998 1244.7163 1259.0104 1260.0289 1265.9299 1284.9531 1285.8185 1293.2817 1309.8832 1310.8518 1317.4045 1330.5984 1340.1937 1346.5871 1353.2941 1370.2831 1374.0014 1383.6620 1393.6121 1397.2837 1423.5352 1450.3616 1459.5256 1460.7631 1465.2890 1471.5966 1472.6719 1479.2600 1480.0904 1480.2753 1484.5407 1489.4571 1500.5958 1515.9432 1595.1641 1633.1684 1661.8328 2818.9779 2828.7290 2891.0404 2942.1310 2966.1197 2977.7947 2986.1038 2986.4328 2999.1569 3003.0525 3018.2756 3024.4762 3031.1030 3036.5060 3037.9301 3046.7430 3051.2479 3055.6074 3079.8137 3082.9130 3090.6577 3119.1794 3158.8864 3167.6362 3187.5830 3545.7109 3.1003 4.4683 4.3046 4.3032 3.4609 3.4314 5.0037 2.6176 2.9252 3.2399 2.7246 3.0695 4.8175 3.7513 4.8833 1.1967 2.0174 2.6864 5.6207 3.4595 2.3229 4.3670 3.7188 5.8621 2.1463 3.1263 3.1040 2.9069 3.2403 3.8494 2.4015 1.9933 5.9272 6.4419 1.2718 6.7767 7.1123 3.7184 3.7575 1.0818 4.4242 1.3272 1.3905 1.2966 1.5973 5.6236 1.5041 2.5760 1.1529 1.7153 2.3828 6.4657 1.3596 1.3050 1.3144 7.0969 2.9389 3.0249 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