Gaussian 09 GINC-KIMIK2070 CBGUSER 000270306 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.1827999999999 0 1 AuxInfo=1/0/N:19,21,13,16,17,18,11,20,10,12,8,14,6,9,7,15,4,5,3,1,2/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,15.3,16.3,21.1/rA:41OO1ONNCC3C3CCCC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s7;s4;s8s9;s6;s8;s11;s5s12;s1s2s9;s13;s12;s14;s17;s3s16;s18s19;s6;s9;s10;s10;s11;s11;s4;s5;s13;s13;s16;s16;s17;s18;s19;s20;s20;s21;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14218.inp" -scrdir="/scratch/" chk=000270306.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270306 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 16 16 16 14 14 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 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 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 (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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 16 16 16 17 17 18 18 19 19 20 20 21 15 40 15 20 41 6 9 28 7 14 29 7 11 22 8 10 12 10 15 23 24 25 13 26 27 14 17 16 30 31 18 20 32 33 19 34 21 35 21 36 37 38 39 1.3744 0.995 1.2062 1.4356 0.9758 1.5012 1.4921 1.0317 1.4074 1.4064 1.0 1.5042 1.5449 1.124 1.3917 1.4839 1.4386 1.5503 1.524 1.1271 1.1093 1.1127 1.5328 1.1085 1.1067 1.4386 1.4079 1.5315 1.1111 1.1071 1.4102 1.5312 1.1067 1.1086 1.3836 1.0875 1.3829 1.0845 1.4207 1.0883 1.1066 1.104 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 20 6 6 9 7 7 14 4 4 4 7 7 11 5 5 6 7 7 10 4 4 4 10 10 15 8 8 8 9 9 24 6 6 6 13 13 26 8 8 14 11 11 11 16 16 30 5 5 12 1 1 2 13 13 13 20 20 32 12 12 19 14 14 21 17 17 21 3 3 3 16 16 37 18 18 19 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 40 41 9 28 28 14 29 29 7 11 22 11 22 22 6 8 8 10 12 12 10 15 23 15 23 23 9 24 25 24 25 25 13 26 27 26 27 27 14 17 17 16 30 31 30 31 31 12 18 18 2 9 9 20 32 33 32 33 33 19 34 34 21 35 35 21 36 36 16 37 38 37 38 38 19 39 39 112.9272 110.6816 112.4755 109.3909 109.4652 107.9085 125.8493 126.2298 109.8896 110.6135 106.6679 110.2955 110.2567 109.0509 125.639 109.6607 124.7002 123.1782 107.6813 129.1286 114.3976 106.57 107.8814 109.2112 109.3287 109.3363 109.2671 110.8813 109.6008 110.1281 111.013 105.9197 111.5769 109.8684 109.3055 110.0171 110.2973 105.6015 106.6944 134.2425 119.0631 111.3196 109.2632 110.1121 110.2446 110.0964 105.6487 108.0545 130.0385 121.9067 120.3525 109.2518 130.3792 111.0883 110.2664 110.6432 110.0726 109.1328 105.4859 118.77 119.7892 121.4408 117.1689 120.9964 121.8347 121.4271 120.1135 118.4593 110.511 102.4416 109.0817 112.4279 112.355 109.5431 121.6641 119.8702 118.4658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 41 41 41 9 9 9 28 28 28 6 6 6 28 28 28 14 14 29 29 7 7 29 29 4 4 11 11 22 22 4 4 4 7 7 7 22 22 22 5 5 6 6 7 7 7 12 12 12 7 7 10 10 4 4 4 15 15 15 23 23 23 4 4 10 10 23 23 6 6 6 26 26 26 27 27 27 8 8 17 17 8 8 14 14 11 11 11 30 30 30 31 31 31 5 5 12 12 13 13 13 32 32 32 33 33 33 12 12 34 34 14 14 35 35 17 17 36 36 1 1 3 3 3 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 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 20 20 20 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 14 14 14 14 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 2 9 16 37 38 7 11 22 7 11 22 10 15 23 10 15 23 6 8 6 8 12 18 12 18 5 8 5 8 5 8 13 26 27 13 26 27 13 26 27 10 12 10 12 9 24 25 9 24 25 14 17 14 17 8 24 25 8 24 25 8 24 25 1 2 1 2 1 2 16 30 31 16 30 31 16 30 31 5 18 5 18 19 34 19 34 20 32 33 20 32 33 20 32 33 21 35 21 35 3 37 38 3 37 38 3 37 38 21 36 21 36 19 39 19 39 18 39 18 39 1.5369 -179.7934 61.4622 -178.5592 -62.5321 -44.3645 77.6531 -163.88 77.5012 -160.4811 -42.0143 61.3638 -177.8439 -60.5219 -60.4597 60.3326 177.6546 -179.7353 0.1498 -0.9559 178.9292 -0.2437 179.9467 -179.0172 1.1732 -164.0184 16.1132 73.7749 -106.0935 -46.7186 133.413 64.2675 -58.029 -173.4708 -173.9534 63.7502 -51.6916 -52.739 -175.0354 69.5228 178.8551 0.0047 -1.2584 179.8911 13.6888 135.2569 -108.1611 -167.7231 -46.155 70.427 -0.1529 179.8499 -178.9126 1.0902 -42.975 -164.9975 78.0195 -162.2937 75.6838 -41.2992 78.1153 -43.9072 -160.8902 126.9368 -54.5702 -109.0033 69.4898 10.5831 -170.9239 179.7946 -58.2087 57.4026 -57.9944 64.0022 179.6135 58.1049 -179.8984 -64.2871 0.2445 -179.9272 -179.7577 0.0705 179.9243 -0.1114 -0.0726 179.8916 -179.9704 57.7186 -58.5933 58.6033 -63.7077 179.9804 -57.5693 -179.8803 63.8078 179.7594 -0.2115 -0.0273 -179.9983 174.4766 60.6946 -63.4329 -63.1002 -176.8821 58.9904 52.2187 -61.5632 174.3093 0.0356 -179.9949 -179.928 0.0415 -0.0121 -179.9972 179.9587 -0.0265 0.0081 179.9935 -179.9619 0.0235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11828 LenP2D= 37459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.62D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00203 0.00271 0.00305 0.00351 0.00375 0.00594 0.00990 0.01222 0.01250 0.01599 0.01729 0.01741 0.01844 0.01967 0.02020 0.02028 0.02071 0.02134 0.02148 0.02193 0.02335 0.02861 0.03483 0.03505 0.03534 0.03604 0.04201 0.04506 0.04761 0.04795 0.04822 0.04864 0.05063 0.05144 0.05330 0.05900 0.05957 0.06333 0.06459 0.08306 0.08345 0.08382 0.08744 0.08818 0.10398 0.11939 0.12107 0.12184 0.12317 0.13915 0.14690 0.15243 0.15538 0.15999 0.16000 0.16001 0.16002 0.16076 0.16740 0.18638 0.18985 0.21498 0.21962 0.22009 0.22078 0.22429 0.22598 0.22898 0.23935 0.24062 0.24572 0.24995 0.25484 0.26581 0.28426 0.29210 0.29372 0.29491 0.29926 0.30365 0.30860 0.31053 0.31319 0.32223 0.32354 0.32573 0.32677 0.32788 0.32825 0.32943 0.32978 0.33006 0.33049 0.33283 0.33858 0.34861 0.35026 0.35157 0.35232 0.35523 0.37441 0.41118 0.41161 0.41635 0.42337 0.42469 0.43058 0.43891 0.44966 0.47177 0.47718 0.47951 0.48797 0.50131 0.52371 0.92200 RFO step: Lambda=-1.61095884D-07. 1 2 3 0.00182815 0.00000189 0.00000000 0.00000153 0.00000114 0.00000114 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 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 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 2.64285 1.88233 2.36308 2.78394 1.87229 2.80823 2.78688 1.94093 2.65703 2.65036 1.92305 2.86364 2.94783 2.09955 2.63575 2.84956 2.74107 2.97661 2.87237 2.08764 2.09126 2.09730 2.91316 2.09435 2.09749 2.72580 2.68286 2.92029 2.09237 2.09973 2.66630 2.90918 2.10020 2.09394 2.66289 2.07113 2.66634 2.07105 2.69500 2.07067 2.08548 2.10167 2.07067 1.90979 1.89586 2.02938 1.99862 1.94925 1.90620 2.18888 2.18810 1.92229 1.93936 1.85759 1.95566 1.91526 1.87030 2.18393 1.90539 2.19356 2.13795 1.87401 2.27122 1.99177 1.88940 1.90832 1.90134 1.87492 1.89626 1.88481 1.94792 1.93929 1.90792 1.91381 1.87003 1.96604 1.89529 1.90662 1.92016 1.91796 1.85427 1.86776 2.33966 2.07576 1.96857 1.88721 1.90932 1.92727 1.90674 1.86158 1.87138 2.27682 2.13498 2.13826 1.94567 2.19823 1.96363 1.90580 1.92699 1.90816 1.89405 1.86242 2.07657 2.10523 2.10138 2.05075 2.12392 2.10852 2.11379 2.09009 2.07931 1.96856 1.81710 1.93382 1.93023 1.92259 1.88760 2.11451 2.08510 2.08357 -0.01717 3.07843 1.04608 3.13937 -1.11840 -0.63276 1.54491 -2.70781 1.68306 -2.42246 -0.39199 1.01928 3.13943 -1.08074 -1.31887 0.80128 2.86430 -3.12345 -0.00723 0.02073 3.13695 0.00314 -3.13757 -3.14104 0.00144 -3.03213 0.13897 1.08277 -2.02931 -0.99270 2.17841 1.12675 -1.00460 -3.01985 -2.99770 1.15414 -0.86111 -0.89590 -3.02725 1.24069 -3.13011 0.00827 -0.01407 3.12431 0.32606 2.42357 -1.77349 -2.81152 -0.71401 1.37211 -0.00625 3.14123 3.13181 -0.00390 -0.80033 -2.92279 1.31513 -2.91387 1.24686 -0.79841 1.31827 -0.80419 -2.84946 2.69834 -0.49116 -1.40984 1.68385 0.62765 -2.56185 -3.06121 -0.92488 1.09608 -0.94396 1.19238 -3.06985 1.09178 -3.05507 -1.03411 0.00191 -3.14048 3.13867 -0.00373 3.13726 -0.00613 0.00210 -3.14129 -3.12710 1.03418 -1.00824 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0.00141 0.00121 0.00135 -0.00057 -0.00006 -0.00047 0.00003 0.00017 0.00002 0.00004 -0.00010 -0.00153 -0.00145 -0.00137 -0.00140 -0.00131 -0.00123 -0.00145 -0.00137 -0.00128 0.00058 0.00040 -0.00005 -0.00023 0.00024 0.00053 0.00029 0.00019 0.00048 0.00024 0.00017 0.00046 0.00022 -0.00010 -0.00008 0.00004 0.00006 0.00000 -0.00004 0.00017 0.00013 0.00008 0.00012 0.00006 0.00010 2.64264 1.88234 2.36325 2.78412 1.87222 2.80792 2.78668 1.94084 2.65701 2.65043 1.92300 2.86368 2.94789 2.09958 2.63565 2.84946 2.74108 2.97681 2.87203 2.08772 2.09128 2.09733 2.91317 2.09433 2.09749 2.72586 2.68276 2.92038 2.09247 2.09967 2.66624 2.90910 2.10016 2.09392 2.66296 2.07112 2.66640 2.07102 2.69487 2.07065 2.08544 2.10163 2.07067 1.90974 1.89582 2.02951 1.99897 1.94940 1.90621 2.18891 2.18806 1.92233 1.93931 1.85767 1.95574 1.91509 1.87031 2.18388 1.90539 2.19363 2.13793 1.87407 2.27119 1.99191 1.88962 1.90834 1.90111 1.87454 1.89650 1.88486 1.94797 1.93919 1.90774 1.91401 1.87001 1.96589 1.89520 1.90673 1.92000 1.91826 1.85426 1.86772 2.33970 2.07574 1.96874 1.88712 1.90932 1.92707 1.90670 1.86175 1.87135 2.27688 2.13496 2.13810 1.94584 2.19818 1.96365 1.90578 1.92695 1.90808 1.89418 1.86237 2.07661 2.10529 2.10128 2.05077 2.12403 2.10839 2.11377 2.08998 2.07944 1.96856 1.81679 1.93384 1.93038 1.92264 1.88769 2.11452 2.08497 2.08370 -0.01713 3.07765 1.04639 3.13965 -1.11817 -0.63249 1.54527 -2.70740 1.68409 -2.42133 -0.39082 1.01890 3.13900 -1.08074 -1.32008 0.80002 2.86346 -3.12446 -0.00737 0.01968 3.13678 0.00357 -3.13769 -3.14057 0.00135 -3.03142 0.13865 1.08345 -2.02966 -0.99197 2.17810 1.12587 -1.00512 -3.02037 -2.99850 1.15370 -0.86155 -0.89685 -3.02784 1.24010 -3.13056 0.00805 -0.01363 3.12498 0.32557 2.42292 -1.77420 -2.81229 -0.71494 1.37113 -0.00576 -3.14158 3.13254 -0.00328 -0.79988 -2.92233 1.31561 -2.91363 1.24711 -0.79814 1.31856 -0.80389 -2.84913 2.70190 -0.48846 -1.40610 1.68671 0.63094 -2.55943 -3.05954 -0.92341 1.09769 -0.94262 1.19351 -3.06858 1.09319 -3.05386 -1.03276 0.00134 -3.14055 3.13819 -0.00369 3.13743 -0.00610 0.00214 -3.14139 -3.12864 1.03273 -1.00961 1.04099 -1.08083 -3.12316 -1.00121 -3.12302 1.11782 -3.13889 0.00117 0.00307 -3.14005 3.10997 1.08342 -1.00250 -1.05270 -3.07926 1.11801 0.97237 -1.05419 -3.14011 -0.00019 3.14090 -3.13985 0.00124 -0.00101 3.14039 -3.14109 0.00032 -0.00040 3.14138 -3.14150 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000017 0.008472 0.001828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.462872e-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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 16 16 16 17 17 18 18 19 19 20 20 21 15 40 15 20 41 6 9 28 7 14 29 7 11 22 8 10 12 10 15 23 24 25 13 26 27 14 17 16 30 31 18 20 32 33 19 34 21 35 21 36 37 38 39 1.3985 0.9961 1.2505 1.4732 0.9908 1.486 1.4748 1.0271 1.406 1.4025 1.0176 1.5154 1.5599 1.111 1.3948 1.5079 1.4505 1.5752 1.52 1.1047 1.1066 1.1098 1.5416 1.1083 1.1099 1.4424 1.4197 1.5454 1.1072 1.1111 1.4109 1.5395 1.1114 1.1081 1.4091 1.096 1.411 1.096 1.4261 1.0958 1.1036 1.1122 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 15 20 6 6 9 7 7 14 4 4 4 7 7 11 5 5 6 7 7 10 4 4 4 10 10 15 8 8 8 9 9 24 6 6 6 13 13 26 8 8 14 11 11 11 16 16 30 5 5 12 1 1 2 13 13 13 20 20 32 12 12 19 14 14 21 17 17 21 3 3 3 16 16 37 18 18 19 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 40 41 9 28 28 14 29 29 7 11 22 11 22 22 6 8 8 10 12 12 10 15 23 15 23 23 9 24 25 24 25 25 13 26 27 26 27 27 14 17 17 16 30 31 30 31 31 12 18 18 2 9 9 20 32 33 32 33 33 19 34 34 21 35 35 21 36 36 16 37 38 37 38 38 19 39 39 109.4227 108.6247 116.2752 114.5123 111.6836 109.2174 125.4135 125.3689 110.1391 111.1171 106.4322 112.0509 109.7363 107.1602 125.1299 109.1707 125.6819 122.4958 107.3729 130.1311 114.12 108.2549 109.3388 108.9387 107.4252 108.6475 107.9914 111.6074 111.113 109.3159 109.6531 107.1447 112.6459 108.5922 109.2411 110.017 109.8909 106.2418 107.0145 134.0524 118.9323 112.7908 108.1291 109.3961 110.4247 109.2481 106.6609 107.2224 130.4522 122.3253 122.5134 111.4785 125.9494 112.5074 109.1942 110.4082 109.3293 108.5209 106.7086 118.9789 120.6206 120.4004 117.4992 121.6917 120.809 121.1113 119.7532 119.1356 112.7904 104.1122 110.7999 110.594 110.1562 108.1516 121.1527 119.4674 119.3799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 41 41 41 9 9 9 28 28 28 6 6 6 28 28 28 14 14 29 29 7 7 29 29 4 4 11 11 22 22 4 4 4 7 7 7 22 22 22 5 5 6 6 7 7 7 12 12 12 7 7 10 10 4 4 4 15 15 15 23 23 23 4 4 10 10 23 23 6 6 6 26 26 26 27 27 27 8 8 17 17 8 8 14 14 11 11 11 30 30 30 31 31 31 5 5 12 12 13 13 13 32 32 32 33 33 33 12 12 34 34 14 14 35 35 17 17 36 1 1 3 3 3 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 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 15 15 20 20 20 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 14 14 14 14 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 2 9 16 37 38 7 11 22 7 11 22 10 15 23 10 15 23 6 8 6 8 12 18 12 18 5 8 5 8 5 8 13 26 27 13 26 27 13 26 27 10 12 10 12 9 24 25 9 24 25 14 17 14 17 8 24 25 8 24 25 8 24 25 1 2 1 2 1 2 16 30 31 16 30 31 16 30 31 5 18 5 18 19 34 19 34 20 32 33 20 32 33 20 32 33 21 35 21 35 3 37 38 3 37 38 3 37 38 21 36 21 36 19 39 19 39 18 39 18 -0.984 176.3811 59.9361 179.8724 -64.0798 -36.2543 88.5166 -155.146 96.4323 -138.7968 -22.4593 58.4004 179.8759 -61.9219 -75.5654 45.9101 164.1123 -178.9603 -0.4144 1.1879 179.7338 0.1797 -179.7693 -179.9684 0.0825 -173.7284 7.9626 62.0381 -116.2709 -56.8773 124.8137 64.5578 -57.5596 -173.0248 -171.7553 66.1272 -49.338 -51.3313 -173.4487 71.0861 -179.342 0.474 -0.8062 179.0099 18.6821 138.8606 -101.6133 -161.0883 -40.9098 78.6163 -0.3579 -180.0206 179.4392 -0.2235 -45.8557 -167.4633 75.3514 -166.9526 71.4397 -45.7455 75.5311 -46.0765 -163.2618 154.6035 -28.1412 -80.7777 96.4776 35.9617 -146.7831 -175.3945 -52.9914 62.8009 -54.0847 68.3183 -175.8894 62.5544 -175.0426 -59.2503 0.1093 -179.9365 179.8323 -0.2135 179.752 -0.3511 0.1205 -179.9825 -179.1698 59.2543 -57.768 59.7244 -61.8514 -178.8737 -57.2816 -178.8574 64.1202 -179.8785 0.0439 0.1791 -179.8986 178.1749 62.0454 -57.4554 -60.3262 -176.4557 64.0435 55.7029 -60.4266 -179.9273 -0.0054 179.9649 -179.9026 0.0677 -0.0578 179.9338 -179.9809 0.0107 -0.0275 179.9808 -179.998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.1827999999999 AuxInfo=1/0/N:19,21,13,16,17,18,11,20,10,12,8,14,6,9,7,15,4,5,3,1,2/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,15.3,16.3,21.1/rA:41OO1ONNCC3C3CCCC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s7;s4;s8s9;s6;s8;s11;s5s12;s1s2s9;s13;s12;s14;s17;s3s16;s18s19;s6;s9;s10;s10;s11;s11;s4;s5;s13;s13;s16;s16;s17;s18;s19;s20;s20;s21;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.240411 0.000000 7.813288 8.781651 0.000000 3.425223 2.970496 6.691302 0.000000 6.510833 6.233207 7.995333 3.800402 0.000000 4.661812 4.425392 6.298095 1.501217 2.590500 0.000000 5.135202 4.874653 7.462503 2.460269 1.407406 1.504245 0.000000 4.653533 4.415484 8.423161 2.842361 2.288131 2.565742 1.391680 0.000000 2.364903 2.481734 7.313337 1.492109 4.183269 2.488509 2.790560 2.474555 0.000000 3.354150 3.157808 8.560250 2.557480 3.709209 3.060199 2.529614 1.483893 1.550268 0.000000 4.923140 5.308176 4.966601 2.504711 3.265342 1.544944 2.502359 3.514308 3.159189 3.964047 0.000000 5.918751 5.675345 9.464502 4.248791 2.302572 3.742598 2.285254 1.438572 3.873950 2.639255 4.571996 0.000000 5.227002 5.621996 3.789203 3.036710 4.635681 2.545231 3.865377 4.878497 3.938715 5.087625 1.532836 6.034729 0.000000 6.918899 6.648724 9.205759 4.677534 1.406435 3.733137 2.275123 2.308280 4.692422 3.764328 4.433221 1.438623 5.890572 0.000000 1.374442 1.206186 7.965298 2.417807 5.629957 3.789524 4.234453 3.785816 1.523951 2.506101 4.442715 5.110785 4.864592 6.071725 0.000000 6.022953 6.826172 2.438384 4.432459 5.637585 3.906799 5.030248 5.992925 5.070250 6.212655 2.530265 7.044799 1.531541 6.835741 5.954559 0.000000 6.551729 6.334701 10.728156 5.431694 3.624798 5.102393 3.679109 2.622565 4.811976 3.360373 5.899274 1.407899 7.368218 2.453492 5.841888 8.327430 0.000000 8.265166 7.990705 10.246726 6.078527 2.553164 5.073741 3.659764 3.657422 6.082330 5.061539 5.667437 2.490575 7.111347 1.410228 7.441011 7.951730 2.868098 0.000000 7.919886 7.690595 11.602288 6.633288 4.159231 6.108978 4.616288 3.808370 6.130036 4.718574 6.835631 2.402401 8.339354 2.773013 7.212460 9.230954 1.383578 2.448200 0.000000 6.761850 7.507457 1.435568 5.380122 6.997210 5.070622 6.350958 7.328826 6.131507 7.423835 3.889509 8.455033 2.525397 8.253434 6.762568 1.531171 9.755694 9.382191 10.694180 0.000000 8.676047 8.418470 11.382911 6.903845 3.742232 6.095206 4.606674 4.208009 6.664071 5.417038 6.735857 2.802068 8.226256 2.383734 7.906711 9.063538 2.445948 1.382912 1.420736 10.525499 0.000000 5.509309 4.948982 6.417573 2.117744 2.851178 1.123955 2.167201 3.360343 3.412336 3.948327 2.187169 4.379527 2.730373 4.126279 4.527459 4.166981 5.757368 5.355280 6.653687 5.136627 6.483310 0.000000 2.371880 3.328693 6.639570 2.128288 4.370736 2.725555 3.074358 2.881361 1.127134 2.197832 2.805175 4.179247 3.597507 4.909229 2.174938 4.451475 5.112668 6.262184 6.379259 5.590888 6.866462 3.779977 0.000000 3.331568 3.646095 8.975055 3.487048 4.372164 3.956009 3.334679 2.146136 2.194864 1.109294 4.587476 2.912926 5.745553 4.191445 2.887251 6.691508 3.262906 5.361997 4.622605 7.943224 5.506421 4.934043 2.435804 0.000000 3.680819 2.840202 9.414968 2.986956 4.264723 3.685446 3.174073 2.132602 2.208774 1.112750 4.824109 3.034089 5.841287 4.211489 2.628684 7.081659 3.530815 5.427040 4.869069 8.205530 5.666139 4.367906 3.113102 1.773667 0.000000 4.344985 5.149314 5.120130 2.741066 3.657611 2.186264 2.783299 3.409830 2.842068 3.645538 1.108517 4.470150 2.177533 4.572200 4.115814 2.764361 5.666916 5.812136 6.667084 4.187821 6.726881 3.108036 2.137973 4.027480 4.642446 0.000000 5.936327 6.314399 5.080257 3.454230 2.936273 2.177642 2.678050 3.829029 4.072732 4.601745 1.106688 4.592978 2.179738 4.139058 5.451364 2.768849 5.923502 5.198809 6.669590 4.192096 6.361343 2.575086 3.696873 5.174533 5.482661 1.764494 0.000000 3.855741 2.734157 7.496312 1.031703 4.052714 2.084828 2.810789 3.087916 2.077684 2.777984 3.375175 4.402953 3.822503 4.853329 2.613136 5.295115 5.520661 6.213894 6.705640 6.131546 6.997871 2.289429 2.990500 3.820457 2.814757 3.734585 4.223603 0.000000 7.216503 6.937831 7.715482 4.289137 1.000031 2.899028 2.151607 3.249134 4.898235 4.618699 3.348205 3.270761 4.558132 2.154217 6.344442 5.470718 4.539015 2.917546 4.908563 6.771218 4.253043 2.868041 5.023122 5.313632 5.174281 3.940550 2.770002 4.547449 0.000000 4.448891 4.833774 4.121311 2.662176 5.198415 2.768630 4.186219 4.992979 3.519661 4.883531 2.169787 6.295386 1.111127 6.376541 4.141570 2.181266 7.573282 7.686475 8.667001 2.767999 8.714344 3.028473 3.262539 5.539246 5.543821 2.533862 3.093312 3.416519 5.276340 0.000000 6.019608 6.067385 4.055739 3.401313 4.733475 2.773833 4.131660 5.303404 4.582274 5.647212 2.177653 6.399395 1.107057 6.089236 5.479123 2.176315 7.783801 7.249527 8.685840 2.755802 8.451813 2.487986 4.453021 6.435663 6.277885 3.096541 2.549477 3.954149 4.483514 1.767421 0.000000 5.568242 6.711338 2.729691 4.576480 5.875783 4.206161 5.179665 5.937270 4.886000 6.020877 2.764976 6.983269 2.178244 6.929360 5.722655 1.106739 8.168841 8.057368 9.110382 2.175447 9.059294 4.719324 4.070939 6.327163 6.965999 2.535930 3.090953 5.537471 5.853059 2.548135 3.096111 0.000000 6.889183 7.649986 2.632002 5.046763 5.474885 4.215674 5.141216 6.204854 5.702326 6.658476 2.778504 7.081457 2.184435 6.671144 6.756045 1.108596 8.368032 7.646814 9.132145 2.164758 8.811531 4.398963 5.077752 7.127539 7.566435 3.103270 2.555640 5.888789 5.156778 3.106055 2.551021 1.763246 0.000000 6.133147 5.953509 11.101989 5.567120 4.467281 5.518808 4.230682 2.953136 4.713833 3.188778 6.335223 2.164743 7.747326 3.442712 5.512423 8.717212 1.087488 3.955585 2.160230 10.109987 3.438755 6.257214 5.049478 2.844502 3.214314 5.983305 6.516179 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6.186419 4.796251 6.942097 2.437160 8.450316 2.800389 7.302667 9.392909 1.409143 2.471155 0.000000 7.659105 7.242227 1.473197 5.443948 7.008079 5.145182 6.450235 7.514248 6.369238 7.683324 3.943037 8.606098 2.565054 8.308721 6.980365 1.539474 9.947981 9.392188 10.860113 0.000000 8.432615 8.748120 11.544952 6.972220 3.769875 6.144801 4.649555 4.253136 6.711072 5.492233 6.781867 2.833934 8.275859 2.412473 7.987767 9.147958 2.469067 1.410964 1.426133 10.612964 0.000000 5.700178 4.688695 6.541706 2.092088 2.896514 1.111033 2.160520 3.322983 3.385228 3.885557 2.165745 4.365523 2.724061 4.151578 4.492330 4.201752 5.747679 5.389778 6.681220 5.185230 6.532227 0.000000 2.504753 3.269813 7.070833 2.115266 4.303095 2.792277 3.049141 2.835069 1.104730 2.178011 3.083075 4.102969 3.955455 4.831163 2.145841 4.834065 5.032123 6.169992 6.308308 6.013817 6.789747 3.825780 0.000000 2.934298 3.850105 9.406489 3.481088 4.398850 4.015926 3.371442 2.174285 2.204306 1.106649 4.866086 2.947602 6.029094 4.235297 2.851103 7.058151 3.290197 5.408597 4.676548 8.314528 5.566196 4.906039 2.415897 0.000000 3.396143 3.115170 9.609727 2.949676 4.287975 3.638776 3.163228 2.170540 2.211058 1.109845 4.929573 3.151035 5.924784 4.307468 2.650336 7.225543 3.697845 5.548496 5.064147 8.342959 5.840117 4.197263 3.083561 1.783409 0.000000 4.863677 5.107764 5.194560 2.731087 3.586629 2.182673 2.836057 3.601218 3.050870 3.937182 1.108284 4.609671 2.185037 4.586042 4.289356 2.778815 5.851551 5.787829 6.817520 4.227417 6.790862 3.077093 2.460605 4.417660 4.860270 0.000000 6.376863 6.207823 5.240753 3.458432 2.852145 2.192373 2.715853 3.949155 4.220782 4.786215 1.109944 4.667528 2.184660 4.115459 5.575925 2.843919 6.028233 5.134022 6.749240 4.261092 6.373382 2.565577 3.946662 5.455404 5.572006 1.774368 0.000000 3.919752 2.461836 7.350155 1.027097 4.308279 2.128326 3.019828 3.332471 2.085458 2.921180 3.340469 4.711702 3.678429 5.171243 2.551093 5.142772 5.850819 6.551518 7.083634 5.949064 7.380895 2.263940 2.973217 3.921066 2.920477 3.715718 4.225668 0.000000 7.253710 6.937689 7.717242 4.298609 1.017633 2.896963 2.161201 3.260310 4.899323 4.647168 3.214883 3.274626 4.452624 2.157521 6.363432 5.375971 4.553621 2.917204 4.938221 6.696541 4.282667 2.945486 4.976751 5.360024 5.197943 3.778130 2.570228 4.778904 0.000000 5.220476 4.552417 4.201582 2.665100 5.145061 2.745895 4.198574 5.089952 3.700137 5.050399 2.159782 6.368164 1.107236 6.373943 4.316297 2.192791 7.684161 7.658190 8.766305 2.822612 8.755381 2.941114 3.619891 5.787130 5.595960 2.552318 3.083748 3.154690 5.161559 0.000000 6.710036 5.858921 4.151812 3.507813 4.713842 2.845672 4.188358 5.411137 4.784206 5.813575 2.179166 6.468251 1.111132 6.091756 5.675869 2.180559 7.875288 7.213852 8.760844 2.786600 8.474805 2.533435 4.797329 6.674265 6.319905 3.099005 2.511006 3.869046 4.395999 1.779339 0.000000 6.304090 6.468369 2.770317 4.544114 5.872211 4.231972 5.266528 6.135452 5.070294 6.293671 2.808176 7.157227 2.180041 6.996101 5.860571 1.111375 8.395142 8.087615 9.312564 2.176640 9.177377 4.721462 4.428650 6.728938 7.141444 2.557834 3.200594 5.345994 5.758489 2.535269 3.096551 0.000000 7.580175 7.450319 2.720732 5.084044 5.479899 4.291866 5.244601 6.389352 5.902315 6.910182 2.814126 7.226820 2.193205 6.718627 6.922509 1.108067 8.549263 7.644223 9.283657 2.163681 8.885137 4.478868 5.424261 7.491942 7.713888 3.088928 2.635867 5.799920 5.065456 3.111870 2.551255 1.780753 0.000000 5.748718 6.390993 11.438376 5.634788 4.481633 5.578016 4.265473 2.988175 4.775163 3.253978 6.518568 2.191316 7.937250 3.467603 5.600358 8.976281 1.095995 3.980098 2.179440 10.375662 3.462137 6.248946 4.996969 2.873760 3.408257 6.247218 6.680419 5.953204 5.460566 7.984966 8.388429 8.773195 9.122152 0.000000 8.945198 8.969293 10.289125 6.677470 2.899801 5.488624 4.223881 4.517549 6.842315 6.002655 5.880456 3.497889 7.246007 2.194677 8.280652 8.017720 3.980099 1.095955 3.466646 9.413611 2.185395 5.654255 6.880375 6.376087 6.457164 6.136047 5.195717 7.118059 2.875088 7.934874 7.260121 8.242970 7.571278 5.076012 0.000000 8.196132 8.792357 12.862570 7.640540 5.276103 7.195613 5.701085 4.789563 7.005010 5.549664 7.981903 3.432777 9.492337 3.895911 8.009030 10.420941 2.172300 3.452414 1.095751 11.895244 2.180871 7.728973 7.122158 5.281449 5.736725 7.799519 7.814446 7.989833 6.029277 9.771451 9.830654 10.291890 10.323784 2.507550 4.357404 0.000000 8.331265 7.655483 2.044757 5.754018 7.105365 5.328704 6.653789 7.826258 6.858036 8.101900 4.264838 8.881088 2.840621 8.466076 7.509149 2.187025 10.266700 9.502009 11.128015 1.103590 10.787293 5.138919 6.639170 8.835598 8.680788 4.789130 4.454017 6.133084 6.679166 3.208137 2.609258 3.098245 2.509279 10.759216 9.435818 12.191454 0.000000 7.158026 6.654578 2.137947 5.243903 7.400529 5.252289 6.651441 7.600154 6.125183 7.556187 4.245367 8.810606 2.801082 8.678672 6.503809 2.187875 10.126246 9.857965 11.144230 1.112153 11.025031 5.317290 5.832024 8.176903 8.143193 4.457379 4.805263 5.658406 7.210368 2.602577 3.109224 2.545204 3.092250 10.449847 9.981846 12.157023 1.794302 0.000000 9.502595 9.838896 12.377284 8.044095 4.700783 7.162577 5.686464 5.347132 7.803682 6.582001 7.735327 3.929483 9.217541 3.410585 9.080901 10.030385 3.452103 2.170854 2.183538 11.496183 1.095754 7.501088 7.857816 6.621000 6.907399 7.757133 7.239231 8.446355 5.074933 9.752538 9.379574 10.075313 9.688617 4.354241 2.511353 2.497206 11.641048 11.963354 0.000000 0.996087 2.404719 9.287447 4.359882 7.390718 5.705253 6.038953 5.387154 3.280626 3.944386 6.275034 6.561983 6.652052 7.685883 1.968394 7.507661 7.015517 8.993152 8.410210 8.245935 9.294620 6.444252 3.470966 3.749461 4.009100 5.769554 7.276363 4.481785 8.166355 5.846248 7.399199 7.026586 8.362189 6.457674 9.866474 8.942098 8.913780 7.639219 10.361156 0.000000 8.375765 8.437620 0.990776 6.825135 8.234326 6.580185 7.719991 8.653110 7.441932 8.765261 5.186568 9.670874 4.131898 9.415077 8.001491 2.693236 10.919210 10.428711 11.795678 2.020952 11.574539 6.850970 6.831266 9.195085 9.560146 5.088306 5.417387 7.480076 7.962710 4.359434 4.631699 2.535560 2.998180 11.306213 10.453283 12.779813 2.876631 2.425141 12.418939 8.947956 0.000000 0.3621970 0.1599369 0.1176606 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= 236 236 237 237 237 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11757 LenP2D= 37136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.02D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 236 236 237 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -955.216536647505 -955.252312353199 -0.035775705694 -955.543496757455 -0.291184404256 -955.341489544616 0.202007212839 -955.626586667016 -0.285097122399 -955.641931467261 -0.015344800246 -955.643197099576 -0.001265632315 -955.643396823936 -0.000199724360 -955.643404594678 -0.000007770742 -955.643366702292 0.000037892386 -955.643370546637 -0.000003844345 -955.643368931031 0.000001615606 -955.643371237480 -0.000002306449 -955.643371287823 -0.000000050343 -955.643371291836 -0.000000004013 -955.643371291881 -0.000000000045 -955.643371291910 -0.000000000029 -955.643371291926 -0.000000000016 -955.643371292 18 9.516988715604e+02 -5.486349551796e+03 1.950494117599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. 2.37043930e-01 1.60753478e-01 -2.94443860e-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 8 8 8 7 7 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 -0.012759928 -0.001019210 -0.027979182 0.013430045 -0.032876907 0.060639887 -0.019601377 0.019999099 -0.005063284 0.004320642 0.005456363 0.001087219 0.008856219 -0.020647195 -0.010417089 0.000701567 0.001161630 0.003592410 0.003492863 0.000311333 0.003986179 0.000592576 0.009336943 0.001475277 -0.007466308 0.001142948 -0.002852658 0.006157898 -0.010593916 -0.001851097 -0.003744235 -0.000781830 0.004195884 -0.006631779 0.008260717 0.004803121 0.000178210 -0.004859942 -0.003423994 -0.001046372 0.005165054 0.002018709 -0.008976249 0.033061627 -0.046593790 -0.000817369 0.000085400 0.007009151 -0.009367217 -0.010872938 -0.000978743 -0.019080236 0.001692543 0.006335128 0.014621003 0.007463399 -0.001863149 0.001959013 0.003297895 0.002027846 0.018489286 -0.003283332 -0.006628137 -0.000266982 -0.002727833 -0.008003423 0.005672185 -0.008555847 0.012698129 -0.001860440 -0.000499009 0.000012168 -0.003170201 -0.000901659 -0.000481627 0.000600345 -0.000148440 0.001105416 0.000165610 0.001396741 0.000958800 -0.001498519 -0.002527538 0.000951435 -0.005047403 0.013767321 0.006143697 0.002261880 0.002131512 -0.000455748 0.000233650 0.002402143 0.001042877 -0.000780580 -0.003121894 -0.001842338 -0.001831918 0.000411501 0.002015533 0.001835192 -0.005279759 -0.002261754 0.000563545 0.007485574 0.002320947 0.004395267 -0.001903427 -0.001930924 0.005062547 -0.004931138 0.001176206 0.003777832 -0.006725545 0.004598543 0.003224430 0.002891069 -0.000017904 0.002304951 -0.000128109 0.003601786 0.001050354 -0.004535346 -0.011151509 0.060639887 0.010568583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.656684307410 -955.656701518891 -0.000017211481 -955.656700944095 0.000000574795 -955.656676196747 0.000024747348 -955.656677037265 -0.000000840518 -955.656673389794 0.000003647471 -955.656680331798 -0.000006942004 -955.656680419703 -0.000000087905 -955.656680420335 -0.000000000632 -955.656680420445 -0.000000000110 -955.656680420474 -0.000000000029 -955.656680420 11 9.509803891092e+02 -5.451456606664e+03 1.933475927963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.821938 -18.777909 -18.752962 -14.042768 -13.992643 -10.046293 -9.956140 -9.951800 -9.938314 -9.936948 -9.935867 -9.912121 -9.904666 -9.902546 -9.901673 -9.899889 -9.899204 -9.899024 -9.895543 -9.895173 -9.894597 -1.027746 -0.948025 -0.918044 -0.899051 -0.845674 -0.762233 -0.736901 -0.725140 -0.707003 -0.674700 -0.664289 -0.651377 -0.618383 -0.603468 -0.562726 -0.554103 -0.545978 -0.527444 -0.519154 -0.507188 -0.481554 -0.476981 -0.446258 -0.444249 -0.429611 -0.427138 -0.417589 -0.414913 -0.406033 -0.400908 -0.390291 -0.384884 -0.382380 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1.17469 0.81379 0.80993 0.25725 0.72638 0.90160 0.78917 0.17544 0.13703 0.07864 1.17430 0.81421 0.72603 0.61163 0.86195 0.91344 0.88365 0.05581 0.18557 0.17508 1.17436 0.81403 0.74832 0.55953 0.90064 0.92948 0.78649 0.07387 0.19957 0.24074 1.17433 0.81414 0.74452 0.53757 0.90083 0.92107 0.81049 0.04674 0.17903 0.24520 1.17440 0.81416 0.75141 0.52660 0.91918 0.89750 0.79075 0.14301 -0.00603 0.24476 1.17443 0.81423 0.74275 0.60854 0.82583 0.89763 0.84984 0.08800 0.18841 0.14223 1.17441 0.81417 0.75324 0.53224 0.90979 0.90879 0.78365 0.08446 0.04133 0.22102 0.51420 0.26409 0.51264 0.21678 0.51041 0.25346 0.51097 0.25764 0.51304 0.26617 0.51458 0.29559 0.49742 0.20740 0.49381 0.20617 0.50978 0.25250 0.51323 0.30580 0.51282 0.29803 0.51206 0.27517 0.51630 0.25154 0.51532 0.25493 0.51634 0.26393 0.51701 0.26840 0.51497 0.29730 0.51613 0.26311 0.47232 0.14580 0.49134 0.17921 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 O O O N N 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 -0.412438 -0.230812 -0.438128 -0.343301 -0.476040 -0.207027 0.182346 0.134331 -0.208866 -0.536250 -0.399942 0.172118 -0.354822 0.193812 0.136093 -0.401679 -0.427033 -0.373901 -0.255738 -0.331888 -0.223105 0.221711 0.270579 0.236129 0.231394 0.220786 0.189830 0.295179 0.300028 0.237714 0.180969 0.189147 0.212764 0.232169 0.229746 0.219726 0.214594 0.187729 0.220759 0.381874 0.329444 0.00000 4.60056481e-01 -6.93675967e-02 -2.18316897e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1693 -0.1763 -0.5549 1.3063 -145.5982 -117.9538 -123.3125 10.8249 3.7188 11.9669 -16.6434 11.0010 5.6423 10.8249 3.7188 11.9669 210.7130 -60.4414 9.7859 87.1638 -101.1083 -37.5108 -29.5894 8.2104 -21.1228 -12.2862 -9123.6640 -2810.6152 -445.7402 932.8322 -6.3831 413.9019 268.7191 46.1521 -46.6790 -2211.1953 -1310.5342 -621.8050 63.3155 42.9482 -37.2589 0 -955.6566804 8.426E-9 3.737E-5 -12.3739429,8.1789945,4.1949484,8.0480714,2.7648444,8.8970651 C01 [X(C16H20N2O3)] 0.4600565 -0.0693676 -0.2183169 @ -0.000000923 0.000036581 0.000155466 0.000007979 -0.000040117 0.000067795 -0.000023102 0.000013989 -0.000057568 0.000008567 0.000059325 0.000008826 -0.000038141 0.000014649 0.000023723 -0.000027457 -0.000057564 0.000008027 0.000021219 -0.000042241 -0.000070830 -0.000011811 0.000008490 0.000038191 -0.000065245 -0.000076536 0.000031085 0.000000448 0.000052568 0.000009171 0.000005388 0.000025341 0.000006444 0.000014890 -0.000036814 -0.000039944 0.000039547 0.000010739 0.000033175 0.000044405 0.000014000 0.000053115 -0.000006554 0.000058381 -0.000238068 -0.000063137 -0.000006032 0.000010091 -0.000041118 0.000015501 -0.000006193 -0.000013798 0.000000975 0.000018240 0.000026360 0.000041940 0.000009712 0.000061482 -0.000068306 0.000026575 0.000010501 -0.000037748 -0.000014694 0.000010584 -0.000000167 0.000007776 0.000019139 0.000015116 -0.000002521 0.000007337 -0.000004832 -0.000010567 0.000020220 -0.000010768 0.000004399 -0.000005905 0.000000728 0.000012808 0.000009765 -0.000005522 -0.000005787 -0.000001214 -0.000002927 -0.000021585 0.000005913 -0.000012420 -0.000021614 -0.000017692 -0.000027109 -0.000013239 0.000007169 0.000006521 -0.000028801 0.000001661 0.000013046 0.000003715 0.000007856 -0.000005082 -0.000003803 0.000003488 0.000004303 0.000004202 0.000006030 -0.000007440 -0.000001147 -0.000007304 -0.000005893 0.000005468 -0.000022289 0.000013373 -0.000030154 0.000002193 0.000008672 -0.000007120 -0.000006126 0.000008402 0.000004981 0.000014678 0.000003300 -0.000019823 -0.000005002 0.000021580 0.000050474 268.1827999999999 AuxInfo=1/0/N:19,21,13,16,17,18,11,20,10,12,8,14,6,9,7,15,4,5,3,1,2/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,15.3,16.3,21.1/rA:41OO1ONNCC3C3CCCC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s7;s4;s8s9;s6;s8;s11;s5s12;s1s2s9;s13;s12;s14;s17;s3s16;s18s19;s6;s9;s10;s10;s11;s11;s4;s5;s13;s13;s16;s16;s17;s18;s19;s20;s20;s21;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000270306 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:19,21,13,16,17,18,11,20,10,12,8,14,6,9,7,15,4,5,3,1,2/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,15.3,16.3,21.1/rA:41OO1ONNCC3C3CCCC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s7;s4;s8s9;s6;s8;s11;s5s12;s1s2s9;s13;s12;s14;s17;s3s16;s18s19;s6;s9;s10;s10;s11;s11;s4;s5;s13;s13;s16;s16;s17;s18;s19;s20;s20;s21;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24522.inp" -scrdir="/scratch/" chk=000270306-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 000270306 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 16 16 16 14 14 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 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 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 (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| 0.000267 0.000057 0.072871 0.018594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.684387e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1611.3435960625 250 584 250 77 77 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 41 41 41 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 0 268.1827999999999 AuxInfo=1/0/N:19,21,13,16,17,18,11,20,10,12,8,14,6,9,7,15,4,5,3,1,2/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,15.3,16.3,21.1/rA:41OO1ONNCC3C3CCCC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s7;s4;s8s9;s6;s8;s11;s5s12;s1s2s9;s13;s12;s14;s17;s3s16;s18s19;s6;s9;s10;s10;s11;s11;s4;s5;s13;s13;s16;s16;s17;s18;s19;s20;s20;s21;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323708 0.000000 8.705467 8.522148 0.000000 3.628829 2.804100 6.773736 0.000000 6.476538 6.280621 8.079809 3.808138 0.000000 4.877318 4.274650 6.428158 1.486049 2.593343 0.000000 5.144734 4.888904 7.627931 2.460766 1.406041 1.515374 0.000000 4.508203 4.577995 8.672084 2.857993 2.282623 2.589875 1.394782 0.000000 2.413087 2.470998 7.568668 1.474751 4.176696 2.514668 2.795986 2.494439 0.000000 3.124149 3.351413 8.871335 2.560186 3.724254 3.089107 2.545408 1.507922 1.575154 0.000000 5.412308 5.183908 5.079803 2.512375 3.212828 1.559923 2.550421 3.649475 3.325871 4.163573 0.000000 5.694925 5.932116 9.686306 4.281414 2.290329 3.767321 2.292943 1.450514 3.898594 2.682791 4.666006 0.000000 5.926155 5.400861 3.880468 3.079172 4.606059 2.581014 3.919629 5.009954 4.136324 5.285836 1.541576 6.130913 0.000000 6.779016 6.832273 9.334499 4.709086 1.402511 3.752050 2.289577 2.325736 4.709292 3.808298 4.440056 1.442431 5.905804 0.000000 1.398535 1.250487 8.178715 2.426854 5.643188 3.809417 4.249421 3.816243 1.519994 2.519051 4.578903 5.160074 5.040865 6.114974 0.000000 6.790053 6.594731 2.509446 4.458706 5.633748 3.962750 5.120609 6.174727 5.280784 6.466930 2.571032 7.191737 1.545353 6.884055 6.132400 0.000000 6.220966 6.699876 10.993111 5.480053 3.625185 5.140261 3.698053 2.642592 4.848894 3.412151 6.024086 1.419706 7.496942 2.465270 5.908007 8.515327 0.000000 8.088681 8.211778 10.331244 6.112604 2.554532 5.088716 3.674104 3.677535 6.098477 5.111032 5.642243 2.499582 7.091704 1.410945 7.488890 7.956928 2.884161 0.000000 7.608560 8.085697 11.842950 6.706938 4.181333 6.165781 4.658840 3.854187 6.186419 4.796252 6.942098 2.437160 8.450316 2.800390 7.302668 9.392910 1.409143 2.471155 0.000000 7.659105 7.242227 1.473197 5.443948 7.008078 5.145182 6.450235 7.514249 6.369237 7.683323 3.943036 8.606098 2.565053 8.308721 6.980365 1.539473 9.947981 9.392187 10.860113 0.000000 8.432615 8.748120 11.544952 6.972220 3.769876 6.144801 4.649555 4.253136 6.711072 5.492234 6.781867 2.833934 8.275860 2.412474 7.987768 9.147959 2.469067 1.410965 1.426133 10.612964 0.000000 5.700178 4.688695 6.541706 2.092088 2.896514 1.111033 2.160520 3.322984 3.385228 3.885557 2.165745 4.365523 2.724062 4.151578 4.492329 4.201753 5.747679 5.389778 6.681220 5.185230 6.532228 0.000000 2.504753 3.269814 7.070833 2.115266 4.303095 2.792276 3.049141 2.835069 1.104730 2.178011 3.083075 4.102968 3.955455 4.831163 2.145841 4.834065 5.032123 6.169991 6.308308 6.013817 6.789747 3.825780 0.000000 2.934299 3.850105 9.406489 3.481088 4.398849 4.015925 3.371442 2.174284 2.204306 1.106650 4.866086 2.947601 6.029094 4.235297 2.851103 7.058151 3.290197 5.408597 4.676548 8.314528 5.566196 4.906039 2.415897 0.000000 3.396142 3.115170 9.609727 2.949676 4.287975 3.638776 3.163229 2.170540 2.211058 1.109845 4.929574 3.151036 5.924784 4.307469 2.650336 7.225544 3.697845 5.548496 5.064147 8.342959 5.840118 4.197263 3.083561 1.783409 0.000000 4.863677 5.107764 5.194559 2.731087 3.586629 2.182673 2.836058 3.601218 3.050870 3.937182 1.108284 4.609671 2.185037 4.586043 4.289356 2.778815 5.851552 5.787829 6.817521 4.227417 6.790862 3.077093 2.460605 4.417660 4.860270 0.000000 6.376864 6.207824 5.240753 3.458433 2.852145 2.192373 2.715854 3.949156 4.220782 4.786215 1.109944 4.667529 2.184660 4.115458 5.575925 2.843919 6.028233 5.134022 6.749240 4.261092 6.373382 2.565578 3.946662 5.455404 5.572007 1.774368 0.000000 3.919752 2.461836 7.350155 1.027098 4.308279 2.128326 3.019829 3.332472 2.085459 2.921180 3.340470 4.711703 3.678429 5.171244 2.551093 5.142772 5.850820 6.551519 7.083635 5.949064 7.380896 2.263940 2.973217 3.921067 2.920477 3.715718 4.225669 0.000000 7.253710 6.937689 7.717242 4.298609 1.017633 2.896963 2.161201 3.260310 4.899322 4.647168 3.214882 3.274627 4.452624 2.157520 6.363432 5.375971 4.553621 2.917204 4.938221 6.696541 4.282667 2.945487 4.976751 5.360024 5.197944 3.778129 2.570228 4.778905 0.000000 5.220476 4.552417 4.201581 2.665101 5.145061 2.745896 4.198575 5.089953 3.700137 5.050398 2.159782 6.368165 1.107236 6.373944 4.316296 2.192791 7.684162 7.658190 8.766306 2.822611 8.755382 2.941115 3.619891 5.787130 5.595960 2.552318 3.083749 3.154691 5.161560 0.000000 6.710037 5.858921 4.151811 3.507813 4.713841 2.845673 4.188359 5.411137 4.784206 5.813575 2.179166 6.468252 1.111132 6.091756 5.675869 2.180559 7.875288 7.213852 8.760844 2.786599 8.474806 2.533436 4.797329 6.674266 6.319905 3.099005 2.511006 3.869047 4.395999 1.779339 0.000000 6.304091 6.468370 2.770317 4.544114 5.872211 4.231972 5.266528 6.135453 5.070294 6.293671 2.808176 7.157227 2.180040 6.996101 5.860571 1.111375 8.395143 8.087615 9.312564 2.176639 9.177377 4.721462 4.428650 6.728938 7.141444 2.557834 3.200594 5.345995 5.758488 2.535269 3.096550 0.000000 7.580175 7.450319 2.720732 5.084045 5.479898 4.291867 5.244601 6.389352 5.902315 6.910181 2.814126 7.226821 2.193205 6.718627 6.922508 1.108068 8.549263 7.644223 9.283658 2.163681 8.885137 4.478869 5.424261 7.491942 7.713888 3.088927 2.635867 5.799920 5.065456 3.111870 2.551255 1.780753 0.000000 5.748717 6.390993 11.438376 5.634787 4.481633 5.578015 4.265473 2.988175 4.775163 3.253978 6.518568 2.191315 7.937250 3.467603 5.600358 8.976281 1.095996 3.980098 2.179441 10.375662 3.462138 6.248946 4.996968 2.873759 3.408257 6.247218 6.680419 5.953205 5.460566 7.984967 8.388429 8.773195 9.122152 0.000000 8.945198 8.969292 10.289124 6.677469 2.899801 5.488623 4.223880 4.517548 6.842313 6.002654 5.880455 3.497889 7.246006 2.194677 8.280651 8.017720 3.980099 1.095954 3.466646 9.413610 2.185396 5.654255 6.880374 6.376086 6.457164 6.136046 5.195716 7.118059 2.875087 7.934874 7.260120 8.242970 7.571277 5.076012 0.000000 8.196131 8.792357 12.862569 7.640539 5.276103 7.195612 5.701084 4.789562 7.005009 5.549663 7.981902 3.432775 9.492336 3.895911 8.009029 10.420941 2.172299 3.452414 1.095750 11.895243 2.180871 7.728973 7.122157 5.281448 5.736725 7.799519 7.814446 7.989833 6.029277 9.771451 9.830654 10.291890 10.323784 2.507550 4.357403 0.000000 8.331265 7.655483 2.044756 5.754018 7.105364 5.328704 6.653789 7.826258 6.858036 8.101899 4.264838 8.881088 2.840621 8.466076 7.509149 2.187025 10.266701 9.502009 11.128015 1.103590 10.787293 5.138920 6.639170 8.835598 8.680788 4.789130 4.454017 6.133084 6.679166 3.208137 2.609257 3.098245 2.509280 10.759216 9.435818 12.191454 0.000000 7.158026 6.654578 2.137947 5.243903 7.400529 5.252290 6.651441 7.600154 6.125183 7.556186 4.245367 8.810606 2.801081 8.678672 6.503808 2.187875 10.126246 9.857965 11.144230 1.112154 11.025031 5.317290 5.832024 8.176903 8.143193 4.457379 4.805263 5.658405 7.210368 2.602576 3.109223 2.545204 3.092251 10.449847 9.981845 12.157023 1.794302 0.000000 9.502595 9.838896 12.377284 8.044095 4.700784 7.162577 5.686464 5.347131 7.803682 6.582001 7.735327 3.929482 9.217541 3.410585 9.080901 10.030385 3.452103 2.170854 2.183538 11.496183 1.095754 7.501088 7.857816 6.621000 6.907399 7.757133 7.239231 8.446355 5.074933 9.752538 9.379575 10.075313 9.688616 4.354242 2.511353 2.497206 11.641048 11.963354 0.000000 0.996087 2.404719 9.287447 4.359882 7.390718 5.705253 6.038953 5.387153 3.280626 3.944386 6.275034 6.561983 6.652052 7.685883 1.968394 7.507661 7.015517 8.993151 8.410210 8.245935 9.294620 6.444251 3.470966 3.749462 4.009099 5.769554 7.276363 4.481785 8.166355 5.846247 7.399199 7.026586 8.362189 6.457673 9.866473 8.942097 8.913780 7.639219 10.361155 0.000000 8.375765 8.437620 0.990776 6.825135 8.234325 6.580185 7.719991 8.653110 7.441931 8.765261 5.186568 9.670875 4.131897 9.415076 8.001490 2.693236 10.919211 10.428711 11.795679 2.020952 11.574539 6.850971 6.831266 9.195085 9.560146 5.088305 5.417387 7.480076 7.962709 4.359434 4.631698 2.535560 2.998180 11.306213 10.453282 12.779812 2.876631 2.425141 12.418938 8.947955 0.000000 C16H20N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:19,21,13,16,17,18,11,20,10,12,8,14,6,9,7,15,4,5,3,1,2/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,15.3,16.3,21.1/rA:41OO1ONNCC3C3CCCC3CC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s7;s4;s8s9;s6;s8;s11;s5s12;s1s2s9;s13;s12;s14;s17;s3s16;s18s19;s6;s9;s10;s10;s11;s11;s4;s5;s13;s13;s16;s16;s17;s18;s19;s20;s20;s21;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3621970 0.1599369 0.1176606 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= 13861 NPrTT= 70626 LenC2= 11757 LenP2D= 37136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.02D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 236 236 237 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -955.242568752166 -955.245357899848 -0.002789147682 -955.528476632549 -0.283118732701 -955.258013114200 0.270463518350 -955.626831737066 -0.368818622866 -955.653495226360 -0.026663489294 -955.656476943223 -0.002981716862 -955.656725554123 -0.000248610901 -955.656736662660 -0.000011108536 -955.656663878958 0.000072783701 -955.656663067407 0.000000811551 -955.656664397856 -0.000001330449 -955.656664468431 -0.000000070575 -955.656664502445 -0.000000034014 -955.656664511785 -0.000000009340 -955.656664511976 -0.000000000191 -955.656664512008 -0.000000000033 -955.656664512010 -0.000000000001 -955.656664512 18 9.509804223799e+02 -5.451456655959e+03 1.933475973005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129604. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 4.33D+02 9.30D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.24D+02 3.79D+00. 123 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 5.23D-01 6.11D-02. 123 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.61D-04 7.74D-04. 78 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 2.30D-08 1.61D-05. 8 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 2.15D-12 1.04D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.11D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 9.75D-15 Solved reduced A of dimension 581 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.057 -18.296 203.680 22.866 8.471 132.645 413.743 -15.254 366.579 69.051 24.937 255.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3710.300S 2018-03-17T06:18:12.000+01:00 -18.82194 -18.77791 -18.75296 -14.04277 -13.99264 -10.04629 -9.95614 -9.95180 -9.93831 -9.93695 -9.93586 -9.91211 -9.90467 -9.90255 -9.90167 -9.89988 -9.89920 -9.89903 -9.89554 -9.89518 -9.89460 -1.02775 -0.94803 -0.91804 -0.89905 -0.84568 -0.76223 -0.73690 -0.72514 -0.70700 -0.67470 -0.66429 -0.65138 -0.61838 -0.60347 -0.56273 -0.55410 -0.54598 -0.52744 -0.51915 -0.50719 -0.48155 -0.47698 -0.44626 -0.44425 -0.42961 -0.42714 -0.41759 -0.41491 -0.40603 -0.40091 -0.39029 -0.38488 -0.38238 -0.37387 -0.36911 -0.36190 -0.35676 -0.34450 -0.33676 -0.33414 -0.32902 -0.32481 -0.31449 -0.30472 -0.29676 -0.29453 -0.28922 -0.28610 -0.28581 -0.26585 -0.24507 -0.24116 -0.21261 -0.19729 -0.18408 -0.17579 -0.06063 -0.04202 -0.01063 0.02483 0.02722 0.04268 0.04646 0.06380 0.07804 0.08695 0.09520 0.10662 0.10921 0.11195 0.11682 0.12172 0.12831 0.13133 0.13673 0.13859 0.14113 0.14730 0.15326 0.15844 0.16390 0.16790 0.17200 0.18316 0.18768 0.19180 0.19951 0.20069 0.20554 0.21201 0.21588 0.21912 0.22969 0.23163 0.24060 0.24828 0.25540 0.26088 0.26821 0.27452 0.28120 0.28673 0.29097 0.29496 0.29966 0.30591 0.31459 0.32079 0.32671 0.33120 0.34022 0.34747 0.35019 0.35629 0.36099 0.37021 0.37390 0.37889 0.38123 0.38715 0.39696 0.40273 0.40804 0.41263 0.41946 0.42707 0.42880 0.44091 0.44905 0.45132 0.46714 0.47090 0.47761 0.48318 0.48847 0.49599 0.50231 0.51514 0.52221 0.54612 0.55884 0.56562 0.58495 0.59058 0.60040 0.61330 0.61959 0.62797 0.63396 0.64348 0.66098 0.67341 0.68973 0.69856 0.70714 0.71375 0.74135 0.76339 0.78089 0.78595 0.79572 0.80873 0.82614 0.84229 0.84569 0.85533 0.86977 0.88639 0.89017 0.91215 0.92490 0.93617 0.95409 0.95898 0.97601 0.98255 0.98358 0.99399 1.01490 1.01774 1.03801 1.04808 1.07035 1.07967 1.08520 1.10352 1.12811 1.14935 1.15487 1.15732 1.17359 1.17992 1.19689 1.20445 1.22543 1.23553 1.27409 1.28759 1.31323 1.39700 1.46159 1.46722 1.50983 1.52432 1.55466 1.60929 1.64679 1.71108 22.33533 22.43002 22.48923 22.51818 22.56910 22.57948 22.58669 22.61349 22.62949 22.65371 22.67237 22.68029 22.68844 22.70648 22.76721 22.82099 31.51890 31.52704 41.45367 41.48895 41.52014 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 O O O N N 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 -0.412445 -0.230792 -0.438131 -0.343352 -0.476055 -0.206821 0.182180 0.134453 -0.208719 -0.536255 -0.400116 0.172084 -0.354796 0.193886 0.136060 -0.401667 -0.427023 -0.373952 -0.255710 -0.331893 -0.223124 0.221643 0.270557 0.236104 0.231382 0.220808 0.189851 0.295176 0.300031 0.237711 0.180972 0.189152 0.212764 0.232169 0.229754 0.219707 0.214597 0.187727 0.220763 0.381876 0.329444 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C C C C C C C C C -0.030569 -0.230792 -0.108688 -0.048176 -0.176023 0.014822 0.182180 0.134453 0.061838 -0.068769 0.010544 0.172084 0.063886 0.193886 0.136060 0.000249 -0.194854 -0.144198 -0.036003 0.070430 -0.002362 0.00000 4.61219416e-01 4.51578750e-02 2.21951191e-01 2.57057187e+02 -1.82959049e+01 2.03679828e+02 2.28663233e+01 8.47118191e+00 1.32644791e+02 -5.2412 -1.5891 -0.0003 -0.0002 0.0004 5.0136 22.4224 31.7224 38.6859 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3970 31.6737 38.6303 44.1938 51.9666 83.0273 100.6760 106.6409 128.5802 136.5838 163.2748 173.3837 208.0714 230.5974 260.2458 283.9080 313.1757 318.7318 326.4450 364.2531 413.7654 439.4988 446.2607 486.1207 493.3901 498.0847 518.7902 566.6794 576.4707 578.7371 603.3164 619.0085 622.5339 654.4377 699.2397 731.9106 745.4081 750.3233 756.6179 762.3656 792.7648 822.7315 849.6876 869.2690 882.3600 928.3384 930.3654 934.4950 960.2310 969.6827 974.0595 992.3060 1011.5135 1031.7909 1041.9994 1051.1320 1067.7213 1086.5606 1095.8125 1109.8978 1121.8554 1144.5963 1151.0687 1169.8811 1183.6770 1213.4115 1217.0232 1224.1222 1235.0602 1238.5534 1266.1508 1280.0804 1281.3123 1286.8088 1292.6379 1307.2045 1310.4806 1329.9264 1337.9604 1351.0938 1353.3762 1356.1732 1380.8842 1408.7971 1436.4057 1452.2953 1457.0859 1462.6630 1465.8905 1469.2976 1473.7860 1481.0909 1485.9497 1578.0550 1592.2321 1631.9997 1662.3314 2948.2805 2953.1071 2956.3887 2960.1944 2961.5894 2967.4707 3010.4405 3021.0342 3022.4863 3038.8430 3045.1384 3071.4256 3122.2326 3129.3045 3143.4527 3161.7539 3474.6954 3507.6119 3558.4360 3606.0427 6.1059 3.1267 4.5523 2.6825 4.4536 4.3373 4.8377 6.0540 2.7932 2.0943 3.3518 3.8817 4.2897 4.5332 6.7307 4.1016 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