Gaussian 09 GINC-KIMIK2024 CBGUSER 000276832 EM64L-G09RevD.01 21-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 516.0543999999998 0 1 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,17,18,15,16,11,14,19,20,9,10,21,22,13,12,1,2,8,7,4,6,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1,30.1/rA:44BrBrO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;;s9s10;s7s10;s8s9;s12s13;s9;s10;s15;s16;s17;s18;s1s19;s2s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s11;s14;s15;s16;s17;s18;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32602.inp" -scrdir="/scratch/" chk=000276832.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276832 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 79 79 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 21 22 7 8 7 8 12 13 11 13 15 11 12 16 31 14 14 32 17 33 18 34 19 35 20 36 21 23 22 24 25 26 27 37 28 38 29 39 30 40 29 41 30 42 43 44 1.9152 1.9153 1.2196 1.2196 1.2193 1.2193 1.4769 1.4769 1.402 1.4185 1.4669 1.402 1.4185 1.467 1.0972 1.4012 1.4013 1.1075 1.34 1.1002 1.34 1.1002 1.4716 1.0974 1.4716 1.0974 1.4041 1.4046 1.4041 1.4046 1.3947 1.3947 1.3972 1.0924 1.3972 1.0924 1.3994 1.0914 1.3994 1.0914 1.3985 1.0906 1.3985 1.0906 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 11 11 13 11 11 12 9 9 10 7 7 10 8 8 9 12 12 13 9 9 17 10 10 18 15 15 19 16 16 20 17 17 21 18 18 22 1 1 19 2 2 20 19 19 27 20 20 28 21 21 29 22 22 30 23 23 29 24 24 30 25 25 27 26 26 28 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 5 12 12 6 13 13 13 15 15 12 16 16 10 31 31 10 14 14 9 14 14 13 32 32 17 33 33 18 34 34 19 35 35 20 36 36 21 23 23 22 24 24 19 25 25 20 26 26 27 37 37 28 38 38 29 39 39 30 40 40 29 41 41 30 42 42 27 43 43 28 44 44 124.5826 116.9078 118.5095 124.581 116.9071 118.5118 118.2679 119.071 122.6525 118.2717 119.0714 122.6483 122.4113 118.7954 118.7933 122.2143 117.4363 120.3472 122.2188 117.4292 120.3498 120.352 119.8243 119.8237 122.7477 115.4169 121.8354 122.7408 115.4159 121.8433 122.8992 122.1781 114.9227 122.8975 122.1811 114.9212 120.4869 120.8677 118.6433 120.4853 120.8681 118.6444 119.6159 118.856 121.5223 119.6116 118.8599 121.5228 120.2417 119.546 120.2121 120.2405 119.5452 120.2141 119.1095 120.7966 120.0939 119.1083 120.797 120.0946 120.2768 119.745 119.9781 120.2771 119.7449 119.9779 120.2043 119.6897 120.1058 120.2049 119.6895 120.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 4 4 6 6 13 13 15 15 11 11 15 15 11 11 13 13 12 12 16 16 11 11 16 16 11 11 12 12 7 7 10 10 8 8 9 9 9 9 33 33 10 10 34 34 15 15 35 35 16 16 36 36 17 17 23 23 17 17 21 21 18 18 24 24 18 18 22 22 1 1 19 19 2 2 20 20 19 19 37 37 20 20 38 38 21 21 39 39 22 22 40 40 23 23 41 41 24 24 42 42 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 10 14 10 14 9 14 9 14 10 31 10 31 8 14 8 14 17 33 17 33 9 31 9 31 7 14 7 14 18 34 18 34 13 32 13 32 12 32 12 32 19 35 19 35 20 36 20 36 21 23 21 23 22 24 22 24 1 25 1 25 27 37 27 37 2 26 2 26 28 38 28 38 29 39 29 39 30 40 30 40 29 41 29 41 30 42 30 42 27 43 27 43 28 44 28 44 25 43 25 43 26 44 26 44 -175.7875 3.6821 4.3282 -176.2022 -175.7435 3.721 4.3768 -176.1587 0.0212 -179.983 -178.9385 1.0573 179.4133 -0.0359 -1.6666 178.8842 -46.8371 133.119 134.2511 -45.7928 0.0122 -179.9836 -178.9527 1.0515 179.4227 -0.0317 -1.6517 178.8939 -46.9291 133.0298 134.1536 -45.8875 -179.4625 0.5384 0.0174 -179.9816 -179.4579 0.5411 0.0171 -179.9839 177.6366 -2.4677 -2.3167 177.579 177.6393 -2.4624 -2.317 177.5813 -127.2162 53.3265 52.8811 -126.5761 -127.1437 53.398 52.9512 -126.5071 1.6757 -179.2059 -178.8551 0.2633 178.9868 -0.8429 -0.4803 179.69 1.671 -179.2076 -178.8588 0.2625 178.9887 -0.8426 -0.4793 179.6894 179.2649 -0.7073 0.14 -179.8322 179.2677 -0.7046 0.14 -179.8323 0.2973 -179.8119 -179.8741 0.0167 0.297 -179.8124 -179.8728 0.0177 -0.3304 179.7855 179.642 -0.2421 -0.3298 179.7863 179.6427 -0.2412 0.1147 179.9983 -179.7759 0.1077 0.1142 179.9976 -179.7761 0.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 264 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 44 44 44 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= 21321 NPrTT= 109453 LenC2= 16678 LenP2D= 50556. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 330 RedAO= T EigKep= 2.25D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00185 0.00667 0.00849 0.01140 0.01200 0.01277 0.01565 0.01616 0.01701 0.01745 0.01768 0.01811 0.01961 0.01983 0.02043 0.02052 0.02056 0.02063 0.02066 0.02072 0.02075 0.02081 0.02086 0.02090 0.02102 0.02102 0.02104 0.02108 0.02116 0.02116 0.02119 0.02128 0.02132 0.02132 0.02156 0.02469 0.02631 0.02882 0.09596 0.10317 0.15344 0.15882 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16014 0.16053 0.16071 0.17515 0.17526 0.21150 0.21972 0.22000 0.22002 0.22065 0.22238 0.22487 0.22637 0.23008 0.23511 0.24252 0.24476 0.24662 0.24996 0.24997 0.24998 0.24999 0.25000 0.25053 0.25113 0.25712 0.28152 0.31319 0.32617 0.33533 0.33585 0.33961 0.33999 0.34080 0.34536 0.34560 0.34644 0.34653 0.34720 0.34747 0.34753 0.34809 0.34810 0.34905 0.35545 0.36107 0.37036 0.37868 0.38903 0.40888 0.41570 0.41804 0.41824 0.41854 0.44623 0.45168 0.45303 0.45351 0.45387 0.45571 0.45697 0.45889 0.46093 0.46337 0.47662 0.49166 0.57197 0.58048 0.62428 0.68939 0.95209 0.95671 0.95691 1.00278 RFO step: Lambda=-6.92385462D-09. 1 2 0.00064452 0.00000031 0.00000018 0.00000000 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 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 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 3.72954 3.72953 2.44136 2.44137 2.44839 2.44839 2.80536 2.80535 2.68337 2.72453 2.77835 2.68338 2.72455 2.77832 2.06307 2.65412 2.65413 2.06404 2.59691 2.06079 2.59693 2.06080 2.77225 2.07201 2.77224 2.07200 2.70092 2.70494 2.70093 2.70494 2.66143 2.66143 2.65383 2.06824 2.65383 2.06824 2.66893 2.06626 2.66893 2.06626 2.67518 2.06853 2.67518 2.06854 2.06888 2.06888 2.14323 2.05501 2.08482 2.14319 2.05506 2.08480 2.01426 2.10272 2.16616 2.01423 2.10283 2.16608 2.19637 2.04337 2.04345 2.16539 2.00260 2.11500 2.16535 2.00267 2.11497 2.11151 2.08585 2.08583 2.17468 2.01184 2.09665 2.17478 2.01179 2.09660 2.19263 2.09001 2.00050 2.19263 2.09009 2.00042 2.12675 2.12785 2.02854 2.12672 2.12788 2.02854 2.11606 2.02936 2.13771 2.11605 2.02938 2.13771 2.12929 2.07431 2.07951 2.12929 2.07431 2.07951 2.08546 2.09577 2.10196 2.08546 2.09577 2.10196 2.09483 2.09119 2.09715 2.09483 2.09119 2.09715 2.09054 2.08690 2.10575 2.09054 2.08690 2.10575 -2.82867 0.29230 0.32967 -2.83254 -2.82910 0.29182 0.32918 -2.83309 -0.00329 3.13813 3.12813 -0.01364 3.12630 0.00665 -0.00470 -3.12435 -0.27630 2.87092 2.85419 -0.28177 -0.00316 3.13861 3.12801 -0.01341 3.12634 0.00663 -0.00441 -3.12411 -0.27458 2.87246 2.85564 -0.28050 -3.12519 0.01644 -0.00356 3.13807 -3.12506 0.01650 -0.00348 3.13808 3.13018 -0.02232 -0.01730 3.11339 3.13042 -0.02195 -0.01687 3.11395 -3.02207 0.12984 0.12994 -3.00134 -3.02220 0.12979 0.12969 -3.00151 0.01750 -3.13610 -3.13385 -0.00428 3.13650 0.00838 0.00468 -3.12345 0.01755 -3.13600 -3.13389 -0.00425 3.13641 0.00830 0.00467 -3.12345 3.13200 -0.00830 0.00186 -3.13844 3.13204 -0.00826 0.00185 -3.13845 -0.00270 -3.13816 3.12539 -0.01008 -0.00271 -3.13817 3.12537 -0.01010 0.00038 3.13918 3.14068 -0.00371 0.00037 3.13917 3.14066 -0.00371 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-0.00008 -0.00006 -0.00005 0.00012 0.00011 0.00013 0.00012 0.00012 0.00010 0.00010 0.00008 0.00010 0.00011 0.00010 0.00011 0.00006 0.00007 0.00008 0.00008 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00004 0.00002 0.00005 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00004 0.00001 0.00005 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00001 -0.00001 -0.00004 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00001 -0.00014 0.00002 -0.00004 0.00008 0.00000 0.00012 -0.00002 -0.00002 -0.00008 -0.00008 0.00019 0.00007 0.00026 0.00013 0.00098 0.00090 0.00091 0.00083 -0.00004 -0.00004 -0.00008 -0.00008 0.00022 0.00006 0.00026 0.00010 0.00097 0.00092 0.00092 0.00088 -0.00016 -0.00016 -0.00002 -0.00001 -0.00016 -0.00016 -0.00005 -0.00005 0.00011 0.00015 0.00020 0.00024 0.00012 0.00014 0.00017 0.00019 -0.00053 -0.00059 -0.00057 -0.00063 -0.00056 -0.00062 -0.00058 -0.00064 -0.00010 -0.00005 -0.00005 0.00001 0.00005 0.00000 -0.00001 -0.00006 -0.00010 -0.00006 -0.00004 0.00001 0.00005 0.00000 -0.00001 -0.00006 0.00005 0.00004 -0.00001 -0.00001 0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00003 0.00005 0.00003 0.00001 -0.00003 0.00006 0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00003 0.00002 3.72955 3.72954 2.44135 2.44135 2.44839 2.44839 2.80540 2.80538 2.68337 2.72454 2.77834 2.68338 2.72455 2.77832 2.06307 2.65413 2.65413 2.06403 2.59692 2.06079 2.59693 2.06079 2.77224 2.07200 2.77223 2.07199 2.70093 2.70495 2.70094 2.70495 2.66142 2.66142 2.65382 2.06824 2.65382 2.06824 2.66893 2.06626 2.66893 2.06626 2.67518 2.06853 2.67518 2.06854 2.06888 2.06888 2.14318 2.05506 2.08481 2.14318 2.05507 2.08481 2.01425 2.10272 2.16617 2.01422 2.10284 2.16607 2.19640 2.04335 2.04344 2.16539 2.00262 2.11499 2.16538 2.00265 2.11497 2.11152 2.08584 2.08582 2.17470 2.01186 2.09662 2.17482 2.01180 2.09656 2.19263 2.09003 2.00048 2.19262 2.09011 2.00040 2.12676 2.12785 2.02853 2.12674 2.12787 2.02853 2.11607 2.02935 2.13771 2.11606 2.02935 2.13771 2.12929 2.07431 2.07951 2.12929 2.07431 2.07951 2.08546 2.09577 2.10196 2.08546 2.09577 2.10196 2.09483 2.09118 2.09715 2.09483 2.09118 2.09715 2.09054 2.08690 2.10575 2.09054 2.08689 2.10575 -2.82883 0.29230 0.32953 -2.83253 -2.82914 0.29190 0.32918 -2.83297 -0.00331 3.13811 3.12804 -0.01372 3.12649 0.00672 -0.00445 -3.12422 -0.27532 2.87181 2.85511 -0.28095 -0.00320 3.13856 3.12793 -0.01350 3.12655 0.00669 -0.00414 -3.12401 -0.27361 2.87338 2.85657 -0.27963 -3.12535 0.01628 -0.00358 3.13805 -3.12522 0.01633 -0.00353 3.13802 3.13029 -0.02218 -0.01710 3.11362 3.13054 -0.02181 -0.01670 3.11414 -3.02261 0.12925 0.12937 -3.00197 -3.02275 0.12917 0.12911 -3.00215 0.01740 -3.13615 -3.13390 -0.00427 3.13655 0.00837 0.00468 -3.12350 0.01744 -3.13606 -3.13393 -0.00424 3.13647 0.00830 0.00466 -3.12351 3.13204 -0.00826 0.00185 -3.13845 3.13208 -0.00822 0.00184 -3.13846 -0.00269 -3.13819 3.12545 -0.01005 -0.00270 -3.13820 3.12543 -0.01007 0.00039 3.13920 3.14068 -0.00369 0.00037 3.13919 3.14067 -0.00370 0.00003 -3.13875 3.13551 -0.00327 0.00006 -3.13873 3.13553 -0.00326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.003307 0.000645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.470433e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 21 22 7 8 7 8 12 13 11 13 15 11 12 16 31 14 14 32 17 33 18 34 19 35 20 36 21 23 22 24 25 26 27 37 28 38 29 39 30 40 29 41 30 42 43 44 1.9736 1.9736 1.2919 1.2919 1.2956 1.2956 1.4845 1.4845 1.42 1.4418 1.4702 1.42 1.4418 1.4702 1.0917 1.4045 1.4045 1.0922 1.3742 1.0905 1.3742 1.0905 1.467 1.0965 1.467 1.0965 1.4293 1.4314 1.4293 1.4314 1.4084 1.4084 1.4043 1.0945 1.4043 1.0945 1.4123 1.0934 1.4123 1.0934 1.4156 1.0946 1.4156 1.0946 1.0948 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 4 4 6 11 11 13 11 11 12 9 9 10 7 7 10 8 8 9 12 12 13 9 9 17 10 10 18 15 15 19 16 16 20 17 17 21 18 18 22 1 1 19 2 2 20 19 19 27 20 20 28 21 21 29 22 22 30 23 23 29 24 24 30 25 25 27 26 26 28 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 5 12 12 6 13 13 13 15 15 12 16 16 10 31 31 10 14 14 9 14 14 13 32 32 17 33 33 18 34 34 19 35 35 20 36 36 21 23 23 22 24 24 19 25 25 20 26 26 27 37 37 28 38 38 29 39 39 30 40 40 29 41 41 30 42 42 27 43 43 28 44 44 122.7978 117.7435 119.4513 122.7959 117.7465 119.4502 115.4088 120.4769 124.1115 115.4066 120.483 124.1074 125.8428 117.0763 117.0808 124.068 114.7406 121.1807 124.0656 114.7448 121.1789 120.9805 119.5102 119.5093 124.5997 115.2702 120.1293 124.6058 115.2673 120.1262 125.6286 119.7486 114.6201 125.6286 119.7532 114.6156 121.8538 121.9169 116.2269 121.8523 121.9184 116.2268 121.2412 116.274 122.4815 121.2406 116.2746 122.4815 121.9992 118.849 119.1474 121.9992 118.8491 119.1473 119.488 120.0785 120.4334 119.488 120.0786 120.4333 120.0249 119.8162 120.158 120.0249 119.8161 120.1581 119.779 119.5703 120.6505 119.7791 119.5703 120.6504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 5 4 4 6 6 13 13 15 15 11 11 15 15 11 11 13 13 12 12 16 16 11 11 16 16 11 11 12 12 7 7 10 10 8 8 9 9 9 9 33 33 10 10 34 34 15 15 35 35 16 16 36 36 17 17 23 23 17 17 21 21 18 18 24 24 18 18 22 22 1 1 19 19 2 2 20 20 19 19 37 37 20 20 38 38 21 21 39 39 22 22 40 40 23 23 41 41 24 24 42 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 10 14 10 14 9 14 9 14 10 31 10 31 8 14 8 14 17 33 17 33 9 31 9 31 7 14 7 14 18 34 18 34 13 32 13 32 12 32 12 32 19 35 19 35 20 36 20 36 21 23 21 23 22 24 22 24 1 25 1 25 27 37 27 37 2 26 2 26 28 38 28 38 29 39 29 39 30 40 30 40 29 41 29 41 30 42 30 42 27 43 27 43 28 44 28 44 25 43 25 43 26 44 26 -162.0709 16.7477 18.8886 -162.2928 -162.0954 16.7202 18.8605 -162.3238 -0.1885 179.8016 179.2286 -0.7813 179.124 0.3811 -0.2693 -179.0121 -15.8308 164.4916 163.5333 -16.1443 -0.181 179.8288 179.2216 -0.7685 179.1258 0.3799 -0.2525 -178.9984 -15.7321 164.58 163.6162 -16.0717 -179.0601 0.9418 -0.204 179.798 -179.0529 0.9452 -0.1996 179.7985 179.346 -1.279 -0.991 178.384 179.3599 -1.2577 -0.9664 178.416 -173.1521 7.4391 7.4449 -171.9639 -173.1592 7.4366 7.4305 -171.9736 1.0028 -179.6855 -179.5566 -0.245 179.7084 0.4799 0.2682 -178.9603 1.0054 -179.6797 -179.5584 -0.2435 179.7033 0.4755 0.2675 -178.9603 179.4503 -0.4756 0.1066 -179.8193 179.4527 -0.4734 0.1059 -179.8201 -0.1545 -179.8035 179.0718 -0.5773 -0.1553 -179.804 179.0703 -0.5785 0.0219 179.8619 179.9475 -0.2125 0.021 179.8614 179.9467 -0.2128 0.0019 -179.8364 179.6497 -0.1885 0.0035 -179.8352 179.651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 516.0543999999998 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6.336473 10.549103 5.432997 10.160830 3.966016 11.143120 3.427082 10.933592 3.437931 12.518881 2.172417 12.067893 2.186977 13.526714 1.094803 13.323887 7.879182 10.975866 6.166142 11.592894 5.970015 9.166606 4.336175 12.871462 2.506489 12.058381 2.523703 14.557917 0.000000 9.238807 5.058174 9.930814 12.797062 7.827765 12.734706 8.797914 12.096422 9.821893 7.783260 8.408446 8.829481 10.613672 10.168181 10.549352 6.336497 10.161481 5.432991 11.143543 3.966017 10.934217 3.427079 12.518951 3.437932 12.068320 2.172416 13.526654 2.186977 13.323984 1.094803 7.879601 10.975758 11.592790 6.166127 9.167918 5.969911 12.871416 4.336175 12.058943 2.506487 14.557663 2.523705 14.216315 0.000000 0.0999717 0.0838329 0.0463602 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= 312 313 313 313 313 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 21321 NPrTT= 109453 LenC2= 16597 LenP2D= 50088. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 330 RedAO= T EigKep= 2.04D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 313 313 313 313 313 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1281.39716749340 -1280.87709336772 0.520074125683 -1277.86990669739 3.007186670322 -1281.66896517650 -3.799058479108 -1281.91004625590 -0.241081079398 -1281.87823727827 0.031808977627 -1281.94083673735 -0.062599459077 -1282.05700052676 -0.116163789410 -1282.05744014935 -0.000439622586 -1282.05795915677 -0.000519007423 -1282.05801009489 -0.000050938118 -1282.05801587977 -0.000005784879 -1282.05801628392 -0.000000404156 -1282.05801658655 -0.000000302628 -1282.05801662124 -0.000000034687 -1282.05801663279 -0.000000011558 -1282.05801663472 -0.000000001928 -1282.05801663491 -0.000000000188 -1282.05801663479 0.000000000121 -1282.05801663 19 1.260193430811e+03 -7.987451976731e+03 2.940631047881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349298 IEndB= 349298 NGot= 939524096 MDV= 939300669 LenX= 939300669 LenY= 939191328 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. -9.08654912e-04 -1.82754117e+00 -3.28562019e-03 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 35 35 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016156740 -0.009365604 -0.000401185 -0.016153397 -0.009367556 0.000370775 -0.008866999 0.096339517 0.007932195 0.008869517 0.096357888 -0.007647937 0.085165213 -0.046235058 -0.016437578 -0.085165867 -0.046269548 0.016329693 -0.062799471 -0.034111177 0.008549028 0.062793380 -0.034085561 -0.008661752 -0.012408988 0.001152436 0.001591458 0.012417712 0.001177411 -0.001594172 -0.000005148 -0.007004672 -0.000008180 -0.018393275 -0.006046405 -0.000781608 0.018393885 -0.006027733 0.000752981 -0.000005505 0.018975606 0.000033723 0.000659502 0.016834011 0.014519258 -0.000703657 0.016863340 -0.014445375 -0.004735478 -0.018504182 -0.009446608 0.004744756 -0.018522929 0.009385119 0.009985370 0.006362322 -0.001168909 -0.009969764 0.006350269 0.001184364 -0.006659801 -0.000908671 -0.002570978 0.006654299 -0.000907860 0.002569480 -0.004715442 0.007721274 0.001911072 0.004709435 0.007728355 -0.001882512 -0.000589190 -0.011750325 0.000932026 0.000592078 -0.011746383 -0.000971067 -0.010712594 0.006298136 0.001224699 0.010715214 0.006295715 -0.001203416 -0.008913244 -0.005549713 0.001245505 0.008911815 -0.005543137 -0.001263059 0.000001987 0.002414794 0.000010613 0.000000244 -0.009227435 -0.000018266 -0.000410956 -0.005953450 -0.004486735 0.000442695 -0.005956602 0.004448321 0.004208360 0.002202834 0.000768729 -0.004216642 0.002207066 -0.000762870 0.001223473 0.001794128 -0.000995460 -0.001223549 0.001789228 0.000999152 0.001019938 -0.001762583 0.000317633 -0.001019757 -0.001764267 -0.000323956 -0.002810938 0.001238687 0.000008643 0.002812590 0.001238946 -0.000004879 -0.002451208 -0.002365635 0.000358307 0.002452667 -0.002365479 -0.000366270 0.096357888 0.020278041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1282.10370431268 -1282.10374308818 -0.000038775505 -1282.10374172074 0.000001367442 -1282.10374320159 -0.000001480854 -1282.10374342873 -0.000000227133 -1282.10374352260 -0.000000093873 -1282.10374352423 -0.000000001634 -1282.10374352420 0.000000000039 -1282.10374352431 -0.000000000113 -1282.10374352439 -0.000000000078 -1282.10374352 10 1.258373181336e+03 -7.890271765735e+03 2.893106884540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349298 IEndB= 349298 NGot= 939524096 MDV= 939300669 LenX= 939300669 LenY= 939191328 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.996425 -9.996419 -9.986560 -9.986552 -9.978595 -9.978586 -9.959214 -9.957857 -9.957849 -9.951171 -9.945851 -9.945840 -9.940883 -9.940876 -9.940062 -9.940053 -9.938446 -9.938438 -9.936898 -9.936891 -9.935105 -9.935097 -1.119153 -1.118900 -0.962418 -0.962164 -0.849860 -0.825395 -0.824931 -0.789641 -0.773047 -0.767733 -0.767665 -0.754418 -0.739213 -0.711654 -0.695414 -0.692608 -0.687628 -0.663504 -0.652025 -0.613927 -0.593219 -0.588185 -0.568935 -0.567734 -0.545610 -0.541045 -0.534263 -0.506551 -0.500574 -0.484762 -0.481893 -0.476048 -0.475316 -0.474254 -0.471841 -0.451670 -0.449613 -0.438632 -0.438394 -0.429019 -0.424916 -0.423907 -0.415740 -0.410924 -0.398773 -0.398029 -0.394596 -0.384410 -0.375077 -0.371915 -0.370570 -0.360651 -0.352990 -0.343685 -0.343422 -0.330194 -0.328653 -0.324863 -0.310311 -0.297554 -0.297199 -0.282087 -0.281659 -0.277390 -0.275796 -0.274788 -0.270903 -0.267339 -0.264139 -0.247460 -0.245047 -0.243425 -0.243192 -0.226579 -0.222266 -0.158391 -0.147864 -0.117793 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-0.00283 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21498 0.78911 1.06259 1.25828 1.33828 0.28355 0.45135 0.53963 0.01182 0.01452 0.01881 1.21498 0.78911 1.06250 1.25787 1.33878 0.28346 0.45096 0.54008 0.01183 0.01451 0.01881 1.13277 0.85881 0.99256 0.93114 1.34460 0.89622 1.04334 0.43575 0.19909 0.35589 1.13277 0.85881 0.99256 0.93114 1.34467 0.89580 1.04369 0.43578 0.19875 0.35623 1.13275 0.85884 0.98872 0.93345 0.98402 1.27727 1.03013 0.25337 0.40215 0.35937 1.13275 0.85884 0.98872 0.93344 0.98401 1.27729 1.03012 0.25335 0.40200 0.35954 1.15967 0.83048 0.89290 0.65148 0.97903 0.96416 0.96319 0.15686 0.10035 0.27809 1.15967 0.83048 0.89290 0.65148 0.97903 0.96410 0.96325 0.15683 0.09985 0.27859 1.17439 0.81373 0.75661 0.46338 0.93554 0.90291 0.74890 -0.14963 -0.29959 0.20108 1.17439 0.81373 0.75661 0.46339 0.93554 0.90292 0.74888 -0.14983 -0.29974 0.20114 1.17431 0.81379 0.74453 0.64276 0.90483 0.95376 0.76841 0.18470 0.17258 0.23194 1.17434 0.81381 0.75379 0.44941 0.82638 0.89319 0.85943 -0.04825 -0.16426 0.22522 1.17434 0.81381 0.75378 0.44944 0.82637 0.89326 0.85938 -0.04834 -0.16424 0.22530 1.17434 0.81386 0.75298 0.63632 0.90732 0.99493 0.72314 0.25076 0.16413 0.19364 1.17433 0.81388 0.74831 0.58034 0.92407 0.92463 0.77587 0.11881 0.07289 0.21754 1.17433 0.81388 0.74831 0.58036 0.92415 0.92507 0.77538 0.11883 0.07261 0.21790 1.17440 0.81383 0.75562 0.56441 0.91798 0.92685 0.75568 0.07861 0.05398 0.21628 1.17440 0.81383 0.75562 0.56444 0.91809 0.92737 0.75505 0.07846 0.05365 0.21665 1.17435 0.81386 0.75446 0.42638 0.91585 0.89547 0.79326 -0.18632 -0.34436 0.17316 1.17435 0.81386 0.75446 0.42639 0.91589 0.89560 0.79309 -0.18645 -0.34524 0.17413 1.17454 0.81380 0.74150 0.76357 0.79986 0.89963 0.81227 0.07865 0.06338 0.26754 1.17454 0.81380 0.74150 0.76359 0.79988 0.89957 0.81232 0.07859 0.06303 0.26795 1.17438 0.81398 0.75372 0.57181 0.90352 0.94871 0.75571 0.04166 0.18830 0.22470 1.17438 0.81398 0.75372 0.57182 0.90357 0.94889 0.75546 0.04159 0.18829 0.22478 1.17439 0.81405 0.75692 0.52137 0.89515 0.94766 0.77290 -0.06126 0.15909 0.21244 1.17439 0.81405 0.75692 0.52137 0.89520 0.94789 0.77262 -0.06137 0.15903 0.21261 1.17440 0.81410 0.75449 0.53535 0.93703 0.91272 0.75983 0.12564 -0.00523 0.23384 1.17440 0.81410 0.75449 0.53535 0.93710 0.91292 0.75956 0.12558 -0.00540 0.23405 1.17443 0.81412 0.75877 0.53691 0.92587 0.92083 0.74970 0.10251 0.02620 0.22367 1.17443 0.81412 0.75877 0.53692 0.92595 0.92101 0.74944 0.10248 0.02581 0.22409 0.51749 0.24667 0.49631 0.17409 0.50845 0.20186 0.50846 0.20183 0.51411 0.26223 0.51412 0.26228 0.51545 0.23547 0.51545 0.23547 0.51185 0.23331 0.51185 0.23331 0.51410 0.24499 0.51410 0.24499 0.51382 0.24237 0.51382 0.24236 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 Br Br O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.017091 0.017106 -0.190181 -0.190204 -0.220068 -0.220072 0.023796 0.023818 0.452691 0.452970 -0.591615 0.216951 0.216910 -0.611430 -0.350678 -0.350796 -0.257643 -0.257549 0.583879 0.583905 -0.414759 -0.414766 -0.376469 -0.376485 -0.192712 -0.192720 -0.242167 -0.242160 -0.233020 -0.233023 0.235838 0.329604 0.289691 0.289716 0.223664 0.223600 0.249083 0.249083 0.254840 0.254841 0.240908 0.240910 0.243810 0.243813 0.00000 7.80001927e-04 -2.92057728e+00 -2.82769987e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0020 -7.4234 -0.0072 7.4234 -152.8256 -218.2870 -197.6940 0.0126 -2.5654 -0.0323 36.7766 -28.6848 -8.0918 0.0126 -2.5654 -0.0323 0.2720 -67.0621 0.2735 0.0222 -185.8389 -0.1316 0.0294 84.1829 -0.4071 7.1557 -11802.1864 -10845.3984 -363.0686 0.5111 -193.8213 -0.1135 -9.0226 13.9825 -8.1722 -3960.5343 -2713.7404 -1781.6853 -2.2796 25.6006 -0.0277 0 -1282.1037435 4.942E-9 3.461E-6 27.342503,-21.326451,-6.016052,0.0093759,-1.9073379,-0.0240247 C01 [X(C22H14Br2N2O4)] 0.00078 -2.9205773 -0.0028277 @ 0.000000643 -0.000000456 0.000000793 -0.000000722 -0.000000965 -0.000000959 0.000015249 -0.000005359 -0.000004738 -0.000005297 -0.000009440 0.000004102 0.000004187 0.000003992 -0.000000542 -0.000005852 0.000004144 0.000003455 -0.000011903 0.000006250 0.000001709 0.000010351 0.000009519 -0.000003099 -0.000002529 0.000000940 0.000000645 0.000002590 0.000005678 -0.000000748 -0.000003071 -0.000006104 0.000000156 0.000004158 0.000000801 0.000004393 -0.000001331 0.000004931 -0.000003856 -0.000008861 -0.000006767 0.000000797 0.000001506 0.000003145 -0.000002558 -0.000001524 0.000004549 0.000000578 0.000005161 -0.000002214 0.000001143 -0.000003603 -0.000003049 -0.000002261 0.000002450 -0.000000528 -0.000002491 -0.000002876 0.000000306 0.000002889 -0.000004650 -0.000001813 0.000000950 0.000004609 -0.000001998 -0.000000605 -0.000003769 0.000001668 0.000002178 0.000003584 0.000001414 -0.000002495 0.000000930 0.000000652 0.000001186 -0.000001048 0.000000460 -0.000001452 0.000001605 -0.000000219 0.000000754 -0.000001793 -0.000000144 -0.000000734 0.000000721 0.000000322 0.000000889 -0.000000748 0.000000098 -0.000001038 -0.000000768 -0.000003726 -0.000000243 0.000000031 -0.000002587 -0.000000476 0.000000255 -0.000005477 0.000002955 0.000001280 -0.000003636 -0.000001194 0.000003289 0.000002021 0.000003263 -0.000002010 0.000002290 -0.000002858 0.000000730 0.000000571 0.000000122 -0.000000778 0.000000612 -0.000000232 0.000000074 -0.000000010 0.000000544 -0.000000156 -0.000000056 -0.000000739 0.000000267 -0.000000023 0.000001776 -0.000000302 -0.000000096 -0.000001787 0.000000038 0.000000193 0.000001320 -0.000000114 0.000000111 -0.000001493 516.0543999999998 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,17,18,15,16,11,14,19,20,9,10,21,22,13,12,1,2,8,7,4,6,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1,30.1/rA:44BrBrO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;;s9s10;s7s10;s8s9;s12s13;s9;s10;s15;s16;s17;s18;s1s19;s2s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s11;s14;s15;s16;s17;s18;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000276832 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H14Br2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 516.0543999999998 0 1 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,17,18,15,16,11,14,19,20,9,10,21,22,13,12,1,2,8,7,4,6,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1,30.1/rA:44BrBrO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;;s9s10;s7s10;s8s9;s12s13;s9;s10;s15;s16;s17;s18;s1s19;s2s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s11;s14;s15;s16;s17;s18;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1518.inp" -scrdir="/scratch/" chk=000276832-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 000276832 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 79 79 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000014 0.000004 0.020952 0.003963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.907608e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2456.6879064972 330 766 330 103 103 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 44 44 44 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 0 516.0543999999998 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,17,18,15,16,11,14,19,20,9,10,21,22,13,12,1,2,8,7,4,6,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1,30.1/rA:44BrBrO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;;s9s10;s7s10;s8s9;s12s13;s9;s10;s15;s16;s17;s18;s1s19;s2s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s11;s14;s15;s16;s17;s18;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.432532 0.000000 9.919044 8.859620 0.000000 8.859085 9.919390 4.604665 0.000000 9.086315 7.364964 2.271799 6.098350 0.000000 7.364628 9.086811 6.098471 2.271779 7.177883 0.000000 8.872082 7.661421 1.291914 4.875038 1.295633 6.029561 0.000000 7.661027 8.872478 4.875044 1.291916 6.029480 1.295630 4.854309 0.000000 5.422973 6.310064 5.020460 3.702088 5.177111 2.954472 4.353720 2.584621 0.000000 6.309858 5.423049 3.702042 5.020576 2.954626 5.177117 2.584663 4.353761 2.528657 0.000000 5.155403 5.155446 4.780718 4.780806 4.350807 4.350695 3.823762 3.823751 1.419981 1.419984 0.000000 7.542197 6.844159 2.378759 4.095218 2.402898 4.822030 1.484533 3.751041 2.874035 1.441767 2.419046 0.000000 6.843895 7.542558 4.095139 2.378794 4.821972 2.402879 3.751006 1.484528 1.441757 2.874075 2.419063 2.444599 0.000000 7.757234 7.757602 2.700014 2.700086 3.603128 3.603226 2.433449 2.433505 2.479514 2.479539 2.779355 1.404501 1.404506 0.000000 4.605758 6.472090 6.461253 4.351827 6.619478 2.833811 5.823889 3.097853 1.470238 3.851014 2.509119 4.343375 2.572504 3.848529 0.000000 6.472129 4.605723 4.351669 6.461351 2.834031 6.619476 3.097821 5.823917 3.851056 1.470226 2.509189 2.572452 4.343404 3.848501 5.010244 0.000000 3.257203 5.740274 7.491903 5.673577 7.302341 4.114141 6.693437 4.444824 2.518863 4.402423 2.989836 5.220148 3.827864 4.986567 1.374227 5.267136 0.000000 5.740281 3.257156 5.673806 7.492113 4.114563 7.302499 4.445095 6.693604 4.402499 2.518929 2.989860 3.828027 5.220314 4.986748 5.267051 1.374234 5.200626 0.000000 2.977209 6.426521 8.907816 6.654114 8.769152 4.800433 8.147689 5.428927 3.893377 5.863089 4.449074 6.669347 5.089958 6.342808 2.527722 6.670144 1.467011 6.466490 0.000000 6.427024 2.977205 6.654095 8.907982 4.800700 8.769306 5.428995 8.147831 5.863233 3.893412 4.449194 5.089996 6.669487 6.342884 6.670203 2.527723 6.466766 1.467004 7.632821 0.000000 1.973585 6.061201 9.978820 8.032235 9.584005 6.226873 9.108497 6.810157 5.046258 6.671322 5.309039 7.660628 6.347125 7.515198 3.813883 7.232847 2.531412 6.782393 1.429264 7.750683 0.000000 6.061793 1.973583 8.032395 9.979061 6.227152 9.584299 6.810331 9.108744 6.671525 5.046321 5.309170 6.347243 7.660863 7.515379 7.232927 3.813884 6.782687 2.531394 7.750628 1.429271 7.614552 0.000000 4.283585 7.799373 9.452579 6.539744 9.619390 4.462906 8.851331 5.373171 4.498940 6.782914 5.375976 7.371109 5.424513 6.790736 3.029659 7.761772 2.534042 7.693119 1.431395 8.929236 2.428974 9.111255 0.000000 7.800156 4.283582 6.539318 9.452651 4.463048 9.619404 5.372971 8.851356 6.783048 4.498946 5.376143 5.424393 7.371143 6.790638 7.761908 3.029686 7.693561 2.534055 8.929479 1.431395 9.111610 2.428978 10.195974 0.000000 2.887793 7.130097 11.320258 9.080731 10.985909 7.139921 10.484572 7.875582 6.338156 8.068925 6.694628 9.025897 7.574322 8.803699 5.011366 8.634860 3.832158 8.143780 2.487629 9.053195 1.408369 8.806894 2.819808 10.432548 0.000000 7.131033 2.887799 9.080736 11.320476 7.140129 10.986184 7.875649 10.484798 8.069158 6.338212 6.694803 7.574380 9.026112 8.803820 8.635019 5.011376 8.144236 3.832144 9.053333 2.487633 8.807154 1.408367 10.432343 2.819811 9.930437 0.000000 4.780470 8.661960 10.850700 7.776556 11.011914 5.649928 10.255115 6.657135 5.902360 8.156600 6.742403 8.774298 6.808292 8.183924 4.432542 9.080424 3.826787 8.916785 2.480219 10.082897 2.808684 10.133397 1.404345 11.393817 2.446373 11.402297 0.000000 8.663019 4.780469 7.776038 10.850768 5.649997 11.011945 6.656875 10.255148 8.156774 5.902371 6.742606 6.808150 8.774341 8.183807 9.080627 4.432572 8.917359 3.826793 10.083278 2.480219 10.133941 2.808686 11.393914 1.404345 11.402685 2.446375 12.539141 0.000000 4.225877 8.371584 11.717241 8.968567 11.639980 6.894542 11.004602 7.809810 6.699670 8.728414 7.314661 9.522462 7.773345 9.098973 5.260778 9.472026 4.338225 9.119755 2.871232 10.142647 2.436478 10.001790 2.442494 11.505298 1.412337 11.179466 1.415644 12.547682 0.000000 8.372719 4.225881 8.968274 11.717381 6.894660 11.640133 7.809690 11.004730 8.728634 6.699705 7.314868 7.773291 9.522591 9.098962 9.472240 5.260800 9.120335 4.338219 10.142983 2.871234 10.002298 2.436477 11.505302 2.442496 11.179769 1.412337 12.547552 1.415645 12.403455 0.000000 4.196167 4.195936 5.761556 5.761631 5.048980 5.048714 4.718552 4.718475 2.149298 2.149352 1.091730 3.406145 3.406123 3.871085 2.678940 2.679141 2.628528 2.628478 3.999071 3.999271 4.615054 4.615179 5.134744 5.135126 6.017017 6.017262 6.421361 6.421807 6.798973 6.799359 0.000000 8.809445 8.809885 2.324203 2.324250 3.856709 3.856882 2.594542 2.594619 3.464157 3.464183 3.871598 2.162615 2.162610 1.092243 4.731421 4.731378 5.945884 5.946090 7.245090 7.245155 8.474984 8.475176 7.556933 7.556765 9.725191 9.725297 8.925302 8.925094 9.926196 9.926123 4.963328 0.000000 5.347371 7.472737 6.828130 3.996230 7.301344 2.060661 6.372592 2.743084 2.172494 4.686330 3.442412 4.933553 2.768967 4.160976 1.090526 5.944296 2.140615 6.276844 2.787420 7.696991 4.201470 8.273203 2.735097 8.763692 5.195334 9.677769 4.085270 10.098161 5.148219 10.513009 3.732269 4.867187 0.000000 7.472978 5.347286 3.995555 6.828160 2.060500 7.301274 2.742590 6.372548 4.686423 2.172451 3.442580 2.768681 4.933513 4.160761 5.944445 1.090527 6.277123 2.140589 7.697194 2.787366 8.273395 4.201417 8.763851 2.735086 9.677919 5.195293 10.098285 4.085266 10.513131 5.148199 3.732706 4.866888 6.836688 0.000000 2.674757 4.792653 7.418239 6.240331 6.898803 4.957414 6.472330 5.065136 2.765334 4.010720 2.691690 5.058009 4.175633 5.115735 2.141503 4.620656 1.096458 4.389894 2.166693 5.563528 2.690686 5.813637 3.471820 6.818228 4.095306 7.152760 4.643461 7.991305 4.895532 8.140983 2.009361 6.151173 3.109732 5.639605 0.000000 4.792016 2.674573 6.241101 7.418649 4.958104 6.899171 5.065818 6.472704 4.010797 2.765530 2.691597 4.176109 5.058374 5.116236 4.620361 2.141558 4.389476 1.096456 5.562711 2.166632 5.812705 2.690556 6.817278 3.471795 7.151630 4.095178 7.990165 4.643405 8.139761 4.895434 2.008633 6.151768 5.639173 3.109754 3.568038 0.000000 5.156664 8.320341 8.876096 5.630873 9.279900 3.491868 8.401080 4.511694 4.110363 6.561738 5.210658 6.946862 4.792468 6.192863 2.711323 7.693340 2.750057 7.805582 2.181405 9.133220 3.425555 9.470459 1.094463 10.326810 3.914138 10.834832 2.160383 11.591293 3.429128 11.826227 5.193940 6.854336 2.060659 8.647405 3.819645 7.011398 0.000000 8.321048 5.156661 5.630191 8.876094 3.491978 9.279790 4.511329 8.401005 6.561814 4.110339 5.210805 4.792248 6.946802 6.192649 7.693453 2.711362 7.805996 2.750085 9.133488 2.181406 9.470831 3.425561 10.326878 1.094464 10.835096 3.914142 11.591295 2.160382 11.826320 3.429129 5.194348 6.854025 8.647235 2.060686 7.012233 3.819670 10.346248 0.000000 2.947414 7.149901 12.138244 10.103182 11.650447 8.201858 11.239009 8.894275 7.218779 8.756692 7.428228 9.805786 8.509638 9.688295 5.960271 9.179172 4.703698 8.557681 3.471346 9.324677 2.173165 8.920402 3.913199 10.715988 1.093416 9.937708 3.440979 11.583662 2.180531 11.234272 6.649008 10.643974 6.229292 10.214100 4.777110 7.557665 5.007540 11.210229 0.000000 7.150867 2.947428 10.103298 12.138506 8.202080 11.650805 8.894406 11.239296 8.756951 7.218848 7.428402 8.509741 9.806052 9.688476 9.179338 5.960279 8.558131 4.703680 9.324775 3.471352 8.920619 2.173165 10.715714 3.913202 9.937627 1.093416 11.583172 3.440980 11.233858 2.180531 6.649202 10.644156 10.213958 6.229247 7.558817 4.776966 11.209902 5.007545 9.830302 0.000000 5.874959 9.706892 11.356490 7.941540 11.699871 5.783971 10.862142 6.906697 6.534726 8.905803 7.510408 9.397000 7.273984 8.674520 5.085574 9.919918 4.700574 9.838294 3.465507 11.050010 3.903282 11.151534 2.167730 12.339802 3.439733 12.438059 1.094621 13.516689 2.181567 13.566399 7.295951 9.320957 4.532269 10.919343 5.602162 8.932740 2.481704 12.488468 4.348967 12.637826 0.000000 9.708054 5.874960 7.940778 11.356498 5.783953 11.699816 6.906286 10.862103 8.905964 6.534722 7.510623 7.273762 9.396981 8.674306 9.920151 5.085612 9.838932 4.700586 11.050503 3.465507 11.152214 3.903285 12.340022 2.167730 12.438618 3.439736 13.516841 1.094622 13.566705 2.181570 7.296461 9.320614 10.919236 4.532286 8.933917 5.602124 12.488570 2.481702 12.638503 4.348970 14.479114 0.000000 5.058168 9.237519 12.796931 9.931176 12.734555 7.827684 12.096299 8.798079 7.783227 9.821658 8.408223 10.613547 8.829556 10.168213 6.336472 10.549103 5.432998 10.160830 3.966016 11.143121 3.427082 10.933592 3.437931 12.518882 2.172417 12.067894 2.186977 13.526715 1.094804 13.323888 7.879182 10.975866 6.166142 11.592894 5.970016 9.166607 4.336175 12.871462 2.506490 12.058382 2.523703 14.557917 0.000000 9.238807 5.058174 9.930815 12.797063 7.827764 12.734706 8.797915 12.096423 9.821893 7.783261 8.408446 8.829480 10.613672 10.168181 10.549352 6.336497 10.161482 5.432992 11.143543 3.966017 10.934218 3.427080 12.518952 3.437931 12.068321 2.172416 13.526654 2.186978 13.323984 1.094803 7.879601 10.975759 11.592791 6.166128 9.167918 5.969911 12.871416 4.336175 12.058943 2.506487 14.557663 2.523705 14.216316 0.000000 C22H14Br2N2O4 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 0 516.0543999999998 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,17,18,15,16,11,14,19,20,9,10,21,22,13,12,1,2,8,7,4,6,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1,30.1/rA:44BrBrO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;;s9s10;s7s10;s8s9;s12s13;s9;s10;s15;s16;s17;s18;s1s19;s2s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s11;s14;s15;s16;s17;s18;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0999717 0.0838329 0.0463602 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= 21321 NPrTT= 109453 LenC2= 16597 LenP2D= 50088. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 330 RedAO= T EigKep= 2.04D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 313 313 313 313 313 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1281.42152158725 -1281.57488743191 -0.153365844661 -1278.24935446425 3.325532967662 -1281.65876879545 -3.409414331200 -1281.62761689992 0.031151895530 -1281.92497555407 -0.297358654148 -1282.00985657728 -0.084881023215 -1282.05418503420 -0.044328456914 -1282.10247942076 -0.048294386562 -1282.10345797433 -0.000978553568 -1282.10369582795 -0.000237853622 -1282.10373153754 -0.000035709591 -1282.10374033034 -0.000008792796 -1282.10374584829 -0.000005517957 -1282.10374656382 -0.000000715528 -1282.10374696581 -0.000000401993 -1282.10374704018 -0.000000074366 -1282.10374705643 -0.000000016254 -1282.10374705731 -0.000000000876 -1282.10374705745 -0.000000000138 -1282.10374705782 -0.000000000377 -1282.10374706 21 1.258373170485e+03 -7.890271628526e+03 2.893106804486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349834 IEndB= 349834 NGot= 939524096 MDV= 939300133 LenX= 939300133 LenY= 939190792 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. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523322 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 3.04D+03 4.50D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 1.41D+03 8.95D+00. 132 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 4.73D+00 2.81D-01. 132 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 4.62D-03 5.70D-03. 119 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 2.06D-06 1.09D-04. 31 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 2.70D-10 1.23D-06. 3 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 4.11D-14 1.51D-08. 1 vectors produced by pass 7 Test12= 2.34D-14 1.00D-09 XBig12= 2.01D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 682 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 424.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 627.538 0.023 525.521 -34.262 0.014 121.505 1310.119 0.1321293 .708 -115.760 0.019 209.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8455.800S 2018-03-21T05:50:10.000+01:00 -18.80991 -18.80990 -18.80900 -18.80899 -14.22222 -14.22221 -9.99643 -9.99642 -9.98656 -9.98655 -9.97859 -9.97859 -9.95921 -9.95786 -9.95785 -9.95117 -9.94585 -9.94584 -9.94088 -9.94088 -9.94006 -9.94005 -9.93845 -9.93844 -9.93690 -9.93689 -9.93510 -9.93510 -1.11915 -1.11890 -0.96242 -0.96216 -0.84986 -0.82540 -0.82493 -0.78964 -0.77305 -0.76773 -0.76766 -0.75442 -0.73921 -0.71165 -0.69541 -0.69261 -0.68763 -0.66350 -0.65203 -0.61393 -0.59322 -0.58818 -0.56894 -0.56773 -0.54561 -0.54104 -0.53426 -0.50655 -0.50057 -0.48476 -0.48189 -0.47605 -0.47532 -0.47425 -0.47184 -0.45167 -0.44961 -0.43863 -0.43839 -0.42902 -0.42492 -0.42391 -0.41574 -0.41092 -0.39877 -0.39803 -0.39460 -0.38441 -0.37508 -0.37192 -0.37057 -0.36065 -0.35299 -0.34369 -0.34342 -0.33019 -0.32865 -0.32486 -0.31031 -0.29755 -0.29720 -0.28209 -0.28166 -0.27739 -0.27580 -0.27479 -0.27090 -0.26734 -0.26414 -0.24746 -0.24505 -0.24343 -0.24319 -0.22658 -0.22227 -0.15839 -0.14786 -0.11779 -0.10051 -0.07333 -0.06901 -0.06778 -0.06381 -0.05901 -0.04971 -0.01627 -0.00129 0.01710 0.02072 0.03293 0.03648 0.04524 0.05609 0.06042 0.06064 0.06504 0.07969 0.08097 0.08522 0.09145 0.09190 0.10488 0.10816 0.11331 0.11651 0.12834 0.13141 0.13573 0.14071 0.14340 0.14715 0.15086 0.15425 0.16052 0.17540 0.18483 0.18503 0.18666 0.19200 0.19931 0.20250 0.21021 0.21823 0.22359 0.22427 0.23181 0.23219 0.23874 0.24629 0.24966 0.25441 0.25860 0.26100 0.26850 0.27406 0.27900 0.28146 0.28262 0.29248 0.29558 0.30086 0.30459 0.31032 0.31477 0.32016 0.32308 0.32695 0.32822 0.33377 0.33839 0.34154 0.34338 0.34526 0.34771 0.35200 0.35603 0.35733 0.35888 0.36503 0.36613 0.37018 0.37093 0.37423 0.37589 0.38212 0.38746 0.38898 0.39222 0.39672 0.40799 0.41129 0.41149 0.41469 0.41745 0.42692 0.43532 0.43565 0.44754 0.45387 0.45613 0.46466 0.47188 0.47592 0.48116 0.48262 0.48475 0.50416 0.50588 0.51424 0.51446 0.52283 0.52691 0.53047 0.53713 0.54983 0.55065 0.56007 0.56099 0.56602 0.57393 0.57666 0.59158 0.59361 0.59543 0.61530 0.61859 0.62623 0.62941 0.64623 0.65944 0.66561 0.66644 0.69291 0.69995 0.70083 0.70948 0.71291 0.71975 0.72676 0.73318 0.73503 0.76667 0.79139 0.81648 0.81677 0.83776 0.86141 0.88063 0.88132 0.89488 0.90379 0.91745 0.93156 0.93934 0.94454 0.94879 0.97006 0.97465 0.97631 0.99387 1.00682 1.02194 1.03605 1.06169 1.08675 1.09532 1.09586 1.10708 1.11743 1.12443 1.13769 1.14380 1.14385 1.19371 1.20771 1.22325 1.23723 1.26354 1.28085 1.31628 1.32774 1.36900 1.37369 1.40082 1.40876 1.44440 1.46681 1.47625 1.56970 1.57548 1.73689 1.75574 7.91439 8.22466 22.21794 22.34219 22.37589 22.48291 22.48763 22.51139 22.53651 22.54039 22.56132 22.59529 22.60444 22.63080 22.64051 22.65614 22.67517 22.68811 22.69865 22.72399 22.73976 22.75202 22.76609 22.78368 31.32136 31.33751 41.44012 41.44610 41.53636 41.55311 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 Br Br O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.017089 0.017105 -0.190181 -0.190204 -0.220068 -0.220073 0.023797 0.023820 0.452719 0.452996 -0.591580 0.216931 0.216883 -0.611438 -0.350680 -0.350799 -0.257654 -0.257559 0.583883 0.583909 -0.414763 -0.414772 -0.376467 -0.376481 -0.192718 -0.192725 -0.242166 -0.242158 -0.233016 -0.233020 0.235826 0.329603 0.289689 0.289716 0.223664 0.223600 0.249085 0.249082 0.254841 0.254842 0.240909 0.240910 0.243809 0.243813 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Br O O O O N N C C C C C C C C C C C C C C C C C C C C C C 0.017089 0.017105 -0.190181 -0.190204 -0.220068 -0.220073 0.023797 0.023820 0.452719 0.452996 -0.355753 0.216931 0.216883 -0.281834 -0.060990 -0.061083 -0.033990 -0.033960 0.583883 0.583909 -0.414763 -0.414772 -0.127382 -0.127399 0.062123 0.062117 -0.001257 -0.001248 0.010793 0.010792 0.00000 -6.53311255e-04 -2.92054221e+00 -2.17549070e-03 6.27538353e+02 2.32596219e-02 5.25520562e+02 -3.42615284e+01 1.44527800e-02 1.21504621e+02 -4.5004 -3.4673 -2.3992 -0.0007 -0.0006 -0.0005 8.0061 9.2249 19.4074 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9451 9.1011 19.4066 23.3253 31.8066 35.3272 39.2882 50.1191 61.2360 62.0374 81.5810 114.0376 116.0634 129.0633 139.7468 152.8526 153.5292 176.9816 199.1341 216.9271 258.6452 283.4484 290.1059 292.6636 293.7370 308.7346 335.5647 350.5727 381.7116 383.6507 431.6232 442.6554 456.0290 476.7071 491.0521 497.9809 518.4460 522.2919 577.8636 584.5053 616.0724 622.5708 626.6790 642.5201 659.7078 683.9469 687.2450 711.4515 715.9879 734.8227 735.5668 757.7274 765.9611 766.2198 774.5010 818.2890 856.5304 857.6423 868.3031 868.7220 890.5475 904.3899 915.9054 957.3557 957.4362 963.1414 990.6087 991.2469 997.2853 999.5329 1003.3723 1004.3595 1035.3299 1043.4653 1043.9481 1087.0312 1116.7910 1117.4892 1166.4234 1176.5257 1176.5614 1182.3521 1194.3833 1195.0264 1232.5011 1233.6556 1277.4628 1286.1000 1286.6176 1293.6262 1302.7772 1316.0275 1318.6728 1349.7507 1368.6436 1373.6881 1375.5638 1400.2482 1413.1190 1425.1168 1425.9788 1449.2283 1455.8062 1473.9620 1534.2781 1558.0877 1559.0540 1586.0903 1593.9635 1599.5286 1621.1496 1627.6428 3125.0443 3125.2197 3141.6216 3141.6401 3152.9047 3152.9144 3166.7322 3166.7455 3178.3136 3179.2174 3179.2603 3187.3144 3187.3443 3191.1867 8.2278 18.5009 12.2685 11.2506 10.2574 9.5000 15.9460 7.2067 3.0952 3.4165 4.9087 6.9211 6.1040 4.1362 5.0747 7.0178 5.9161 7.3074 10.2808 3.7788 3.8001 6.6729 6.6115 11.4768 6.0896 6.7093 9.9714 8.3394 9.3143 9.5735 3.0111 3.2450 3.5069 5.3641 5.2722 5.7964 4.7976 3.5791 6.5317 7.3348 6.8735 5.6364 6.7883 7.2294 7.1986 8.5426 7.1267 3.6007 4.6947 4.4568 2.7112 12.3750 1.3961 1.3723 5.7361 7.1010 4.3397 3.7890 1.3779 1.4347 1.7423 2.2768 2.1325 1.3835 1.3878 1.4479 1.2956 1.3260 6.8091 2.9365 1.5332 1.1797 3.0519 2.1365 2.1589 8.0950 1.8634 1.8176 1.9039 1.1143 1.0727 8.0550 5.0175 5.9345 1.5418 1.6827 1.3493 1.9556 1.6868 1.5323 3.1849 1.5506 1.5092 5.2758 4.2497 6.3670 5.2686 4.4774 3.9994 2.2614 2.2852 2.4767 2.5210 3.0772 9.1496 5.3436 5.3423 5.1983 6.2571 6.1520 5.0482 5.5656 1.0899 1.0894 1.0858 1.0858 1.0904 1.0904 1.0954 1.0954 1.0890 1.1000 1.0999 1.0880 1.0880 1.0909 0.0003 0.0009 0.0027 0.0036 0.0061 0.0070 0.0145 0.0107 0.0068 0.0077 0.0192 0.0530 0.0484 0.0406 0.0584 0.0966 0.0822 0.1349 0.2402 0.1048 0.1498 0.3159 0.3278 0.5792 0.3096 0.3768 0.6615 0.6039 0.7996 0.8302 0.3305 0.3746 0.4297 0.7182 0.7490 0.8469 0.7598 0.5752 1.2851 1.4764 1.5371 1.2872 1.5707 1.7584 1.8459 2.3544 1.9832 1.0738 1.4180 1.4179 0.8643 4.1862 0.4826 0.4747 2.0273 2.8014 1.8758 1.6420 0.6121 0.6379 0.8141 1.0972 1.0540 0.7471 0.7495 0.7913 0.7491 0.7676 3.9901 1.7285 0.9095 0.7011 1.9275 1.3706 1.3862 5.6358 1.3693 1.3373 1.5262 0.9088 0.8749 6.6345 4.2172 4.9934 1.3799 1.5088 1.2974 1.9058 1.6452 1.5108 3.1849 1.5823 1.5463 5.6630 4.6902 7.0788 5.8736 5.1723 4.7055 2.7060 2.7378 3.0647 3.1479 3.9390 12.6899 7.6431 7.6507 7.7049 9.3666 9.2737 7.8169 8.6872 6.2709 6.2692 6.3143 6.3144 6.3863 6.3863 6.4724 6.4724 6.4813 6.5504 6.5502 6.5123 6.5124 6.5456 2.2551 0.0052 0.3430 0.0070 0.0314 0.9954 0.2767 0.6263 1.7560 6.2720 0.3953 0.9647 1.4740 0.6134 0.0171 0.5670 6.6515 0.7812 2.0588 1.2527 1.1912 0.5422 6.0638 2.2741 0.1790 0.1285 0.1059 0.2301 2.4885 0.2308 2.5329 2.6342 19.8792 2.7787 8.7369 11.1805 7.2867 1.3043 6.3724 9.3490 0.0487 7.3662 0.3031 9.3508 27.2269 2.3485 20.4667 4.9561 0.1200 0.0632 10.2015 25.4392 3.1657 154.0508 5.9071 6.3616 2.5098 26.9834 0.4432 0.3422 0.9793 0.0494 2.8209 0.0783 0.1223 29.7611 0.0715 21.9629 21.1264 54.8441 18.2513 94.7536 13.3742 0.7937 9.4734 4.6805 13.4077 5.5088 46.5417 30.4722 9.2067 409.8554 591.7912 147.7985 6.3555 0.0934 9.4349 19.1952 54.6462 11.3973 102.6061 1.8825 76.1359 54.1500 154.3680 37.5002 9.8604 74.1691 7.9905 62.0007 14.9678 2.8504 0.4411 48.8543 165.2317 19.5016 0.6338 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