Gaussian 09 GINC-KIMIK2021 CBGUSER 000195205 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 380.2198999999997 0 1 AuxInfo=1/0/N:25,29,14,20,24,27,15,12,26,11,17,22,23,10,21,16,9,19,13,18,28,4,5,3,1,2,7,8,6/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,28.1/rA:43OO1O1OOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s1s9s10;s11s12;s10;;s16;s2s9s16;s3s11s17;s12;s15;s4s20s21;s5s16;s17;s15;s6s24;s23s26;s7s8s21;s6;s14;s20;s24;s25;s25;s25;s27;s1;s4;s5;s7;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28265.inp" -scrdir="/scratch/" chk=000195205.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 000195205 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 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 16 16 17 17 20 20 21 21 23 24 24 25 25 25 26 27 29 29 29 13 37 18 19 22 38 23 39 26 29 28 40 28 11 13 18 12 13 15 14 19 14 20 30 21 25 17 18 23 19 24 22 31 22 28 27 26 32 33 34 35 27 36 41 42 43 1.3329 1.096 1.2442 1.2119 1.3412 1.0392 1.3557 0.9961 1.3611 1.4525 1.3685 1.0039 1.2317 1.4264 1.4085 1.4586 1.4341 1.4471 1.4288 1.3644 1.5042 1.443 1.4003 1.095 1.4096 1.4812 1.4165 1.4654 1.4132 1.5108 1.3803 1.3934 1.0907 1.441 1.4525 1.4109 1.4238 1.0945 1.1076 1.1008 1.1066 1.3932 1.0821 1.0937 1.0937 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 22 23 26 28 11 11 13 12 12 13 9 9 14 10 10 14 1 1 9 11 11 12 10 10 21 17 17 18 16 16 19 2 2 9 3 3 11 12 12 22 15 15 22 4 4 20 5 5 16 17 17 26 15 15 15 33 33 34 6 6 24 23 23 26 7 7 8 6 6 6 41 41 42 1 4 5 6 7 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 37 38 39 29 40 13 18 18 13 15 15 14 19 19 14 20 20 9 10 10 12 30 30 21 25 25 18 23 23 19 24 24 9 16 16 11 17 17 22 31 31 22 28 28 20 21 21 16 27 27 26 32 32 33 34 35 34 35 35 24 27 27 26 36 36 8 21 21 41 42 43 42 43 43 112.3356 114.6779 112.7308 118.516 111.2269 118.5076 121.6806 119.8114 116.5888 119.8364 123.5725 121.2046 119.8835 118.9117 120.1203 120.0781 119.8009 120.7137 116.7717 122.5125 121.0475 120.5922 118.3602 119.8613 118.9278 121.2054 121.3839 117.4611 121.155 120.3087 121.6856 118.0057 119.7766 121.0258 119.1976 121.6201 120.8369 117.543 119.8502 121.0774 119.0722 118.5931 125.7709 115.6305 114.9836 123.4144 121.6019 116.361 121.1021 122.5369 119.0572 121.321 119.6217 111.8722 115.4203 111.0323 106.108 104.9398 106.7749 112.4021 125.9124 121.6855 117.5737 120.3923 122.034 116.878 117.5405 125.5556 110.2357 110.2354 101.4896 112.3243 111.0235 111.0242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 38 38 39 39 29 29 26 26 26 40 40 13 13 18 18 11 11 18 18 11 11 13 13 13 13 15 15 12 12 15 15 12 12 13 13 9 9 19 19 9 9 14 14 10 10 20 20 10 10 14 14 10 10 25 25 10 10 10 21 21 21 18 18 23 23 17 17 23 23 17 17 18 18 16 16 24 24 16 16 19 19 12 12 31 31 15 15 28 28 15 15 22 22 5 5 16 16 17 17 32 32 6 6 24 24 1 1 4 4 5 5 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 13 13 22 22 23 23 26 26 29 29 29 28 28 11 11 11 11 13 13 13 13 18 18 18 18 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 19 19 19 19 14 14 14 14 20 20 20 20 21 21 21 21 25 25 25 25 25 25 17 17 17 17 18 18 18 18 23 23 23 23 19 19 19 19 24 24 24 24 22 22 22 22 22 22 22 22 28 28 28 28 27 27 27 27 26 26 26 26 27 27 27 27 9 10 20 21 16 27 24 27 41 42 43 8 21 14 19 14 19 1 10 1 10 2 16 2 16 14 20 14 20 1 9 1 9 21 25 21 25 12 30 12 30 3 17 3 17 11 30 11 30 22 31 22 31 22 28 22 28 33 34 35 33 34 35 19 24 19 24 2 9 2 9 5 27 5 27 3 11 3 11 26 32 26 32 4 21 4 21 4 20 4 20 7 8 7 8 26 36 26 36 6 27 6 27 23 36 23 36 0.0801 179.5697 -178.8186 1.1101 179.9824 -0.0326 -179.9878 0.0128 62.2758 -62.2903 179.9924 -0.2552 -178.5079 -0.5545 179.5993 179.2004 -0.6457 179.2181 -0.2415 -0.5416 179.9988 -179.476 0.5293 0.2758 -179.7189 -1.5864 178.7169 178.935 -0.7617 -178.188 1.2916 1.2691 -179.2512 4.0327 -175.1244 -175.4077 5.4352 0.2354 -179.7142 -179.917 0.1334 -179.5632 0.428 0.5871 -179.4217 0.8839 -179.1654 -179.4186 0.5321 -1.3064 178.8222 178.9959 -0.8755 -5.1122 173.9987 174.0252 -6.8638 45.7199 167.1735 -71.1512 -133.4254 -11.9719 109.7034 0.0014 -179.9841 179.9818 -0.0037 179.8076 -0.1978 -0.1721 179.8225 179.9872 0.0024 -0.0324 179.9829 179.8804 -0.1108 -0.1336 179.8752 0.004 -179.9969 -179.9818 0.0172 -179.9256 0.1443 -0.0516 -179.9817 -176.8309 3.0932 3.9691 -176.1067 -8.4463 173.4695 170.6879 -7.3964 -179.9855 0.0185 -0.0015 -179.9974 179.9976 -0.003 -0.0015 179.9979 -179.9989 -0.003 0.0017 179.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 258 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 107604 LenC2= 15813 LenP2D= 49385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.23D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00802 0.00997 0.01018 0.01436 0.01487 0.01526 0.01568 0.01615 0.01644 0.01674 0.01687 0.01708 0.01740 0.01820 0.01862 0.01870 0.01956 0.01966 0.02008 0.02017 0.02049 0.02059 0.02080 0.02105 0.02111 0.02132 0.02150 0.02155 0.02206 0.02260 0.02277 0.04592 0.04988 0.05331 0.07079 0.07303 0.08930 0.09943 0.10619 0.14350 0.14837 0.15535 0.15997 0.16000 0.16000 0.16002 0.16003 0.16011 0.16035 0.16088 0.16128 0.17028 0.17307 0.21864 0.23125 0.23392 0.23558 0.23591 0.23888 0.24479 0.24952 0.24973 0.24990 0.24999 0.25000 0.25002 0.25098 0.25135 0.25233 0.25418 0.26273 0.28975 0.29119 0.30469 0.31252 0.31881 0.32830 0.32935 0.33210 0.33625 0.33757 0.34243 0.34250 0.34330 0.34392 0.34695 0.34776 0.35731 0.35980 0.37276 0.37753 0.37902 0.38636 0.39106 0.39611 0.40705 0.40830 0.41081 0.41480 0.41745 0.43410 0.45316 0.45462 0.45742 0.46016 0.46909 0.47744 0.47790 0.48560 0.49839 0.50877 0.52745 0.53550 0.55254 0.59785 0.66215 0.73174 0.80482 0.87335 0.95509 1.15888 1.48230 RFO step: Lambda=-2.21581345D-07. 1 2 0.00078611 0.00000054 0.00000043 0.00000022 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 A73 A74 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 2.56232 2.10181 2.48527 2.40433 2.59729 1.93852 2.62983 1.87498 2.62992 2.77465 2.61962 1.88418 2.42467 2.71846 2.72121 2.75895 2.75306 2.75706 2.72641 2.62606 2.81534 2.71128 2.67229 2.06852 2.71155 2.86786 2.71991 2.77970 2.70503 2.83876 2.65175 2.64250 2.06588 2.76318 2.78658 2.67996 2.67221 2.06523 2.07729 2.07068 2.08884 2.67013 2.07133 2.09161 2.09171 2.07673 1.84195 1.89245 1.92982 2.06428 1.88066 2.08735 2.11753 2.07819 2.03703 2.08810 2.15799 2.09832 2.10104 2.08377 2.10906 2.09793 2.07606 2.06306 2.10484 2.11500 2.11838 2.07210 2.09271 2.07346 2.10115 2.10692 2.09185 2.03971 2.15162 2.11664 2.12831 2.03823 2.07611 2.11780 2.08928 2.12329 2.11018 2.04972 2.11093 2.10633 2.06588 2.09634 2.18590 2.00043 2.04107 2.14787 2.09424 2.08320 2.08399 2.11600 2.09287 2.08541 2.10490 1.92346 1.95178 1.94034 1.92257 1.84051 1.88162 2.01774 2.17276 2.09269 2.09679 2.07721 2.10918 2.05380 2.07384 2.15364 1.93936 1.93943 1.83188 1.92110 1.91500 1.91515 0.01548 3.13179 -3.11116 0.02705 -3.13964 0.00081 -3.14151 -0.00029 1.07395 -1.07154 -3.14049 -0.00927 -3.08676 -0.01893 3.13469 3.10694 -0.02262 3.10217 -0.01399 -0.02406 -3.14021 -3.11454 0.02716 0.01141 -3.13008 -0.05101 3.10824 3.10227 -0.02166 -3.06784 0.04771 0.06155 -3.10608 0.09602 -2.98420 -3.03304 0.16993 0.01574 -3.12513 -3.13776 0.00455 -3.13781 0.00386 0.01572 -3.12580 0.02055 -3.12177 -3.13849 0.00237 -0.03752 3.11518 3.12141 -0.00908 -0.11323 2.99201 2.96678 -0.21116 0.62403 2.76876 -1.41023 -2.45500 -0.31027 1.79393 -0.00598 3.13907 3.13729 -0.00085 3.12912 -0.01258 -0.01425 3.12723 3.14100 0.00058 0.00114 -3.13928 -3.13116 0.01036 0.00715 -3.13451 -0.00007 3.14004 -3.13836 0.00175 -3.12434 0.02053 0.00640 -3.13191 -3.08197 0.05614 0.09228 -3.05279 -0.20659 3.00301 2.90042 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0.00009 -0.00004 0.00000 -0.00002 -0.00002 -0.00002 -0.00017 0.00028 -0.00026 -0.00014 -0.00044 -0.00032 0.00023 0.00005 0.00040 0.00023 -0.00058 0.00080 -0.00076 0.00062 -0.00023 -0.00017 -0.00009 -0.00003 0.00001 0.00019 -0.00014 0.00004 0.00021 0.00028 0.00036 0.00044 0.00021 0.00014 0.00009 0.00002 -0.00028 -0.00021 -0.00016 -0.00009 0.00004 0.00012 -0.00002 0.00006 -0.00006 -0.00002 0.00000 0.00004 -0.00031 -0.00042 -0.00037 -0.00047 -0.00152 -0.00154 -0.00187 -0.00145 -0.00147 -0.00180 0.00021 0.00017 0.00015 0.00012 0.00068 -0.00073 0.00074 -0.00068 -0.00007 -0.00011 -0.00013 -0.00016 0.00033 0.00026 0.00036 0.00030 -0.00006 -0.00001 -0.00010 -0.00004 0.00001 -0.00003 -0.00003 -0.00007 0.00018 0.00022 0.00028 0.00032 -0.00064 -0.00016 -0.00074 -0.00026 0.00000 -0.00001 0.00004 0.00003 0.00002 -0.00001 -0.00003 -0.00007 -0.00002 -0.00001 0.00002 0.00003 0.00015 -0.00100 -0.00024 -0.00009 -0.00007 -0.00007 -0.00010 -0.00004 -0.00005 -0.00009 -0.00018 -0.00002 -0.00002 -0.00008 -0.00010 0.00019 -0.00006 0.00002 -0.00006 -0.00005 0.00001 0.00004 -0.00003 0.00000 -0.00010 -0.00009 -0.00009 0.00008 -0.00003 0.00004 -0.00005 0.00003 0.00001 -0.00002 0.00007 -0.00001 0.00001 0.00001 0.00000 0.00012 -0.00005 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00015 0.00043 -0.00011 -0.00007 0.00035 -0.00004 0.00010 -0.00006 0.00002 -0.00004 0.00002 0.00004 0.00001 -0.00005 -0.00006 0.00008 -0.00002 0.00011 -0.00015 0.00004 0.00002 0.00005 -0.00006 -0.00008 0.00030 -0.00024 0.00007 0.00001 -0.00008 0.00006 0.00001 -0.00007 0.00008 0.00010 -0.00019 0.00004 0.00003 -0.00007 0.00002 -0.00003 0.00001 0.00020 -0.00014 -0.00006 0.00021 -0.00001 -0.00020 0.00000 0.00001 -0.00001 0.00002 0.00014 -0.00016 0.00001 -0.00018 0.00016 -0.00014 0.00021 -0.00004 0.00000 0.00005 -0.00004 0.00001 -0.00006 0.00004 0.00023 -0.00021 -0.00006 0.00002 0.00001 -0.00006 -0.00002 0.00002 0.00002 0.00045 0.00036 -0.00021 -0.00011 0.00007 0.00015 -0.00003 0.00001 -0.00005 -0.00005 -0.00004 -0.00036 0.00031 -0.00013 -0.00010 -0.00031 -0.00027 0.00025 0.00035 0.00042 0.00052 -0.00076 0.00071 -0.00094 0.00053 0.00023 0.00032 0.00035 0.00044 -0.00029 -0.00039 -0.00042 -0.00051 -0.00020 0.00010 -0.00007 0.00023 -0.00003 0.00000 -0.00006 -0.00004 -0.00032 -0.00015 -0.00028 -0.00011 -0.00003 -0.00005 -0.00012 -0.00014 -0.00018 -0.00020 -0.00009 -0.00011 -0.00031 -0.00043 -0.00059 -0.00072 0.00000 -0.00030 -0.00037 0.00030 0.00000 -0.00007 0.00030 0.00022 0.00023 0.00014 0.00079 -0.00072 0.00087 -0.00063 -0.00007 -0.00015 -0.00015 -0.00023 0.00030 0.00013 0.00037 0.00021 -0.00005 0.00000 -0.00013 -0.00007 -0.00022 -0.00032 -0.00020 -0.00030 0.00046 0.00057 0.00058 0.00069 -0.00160 -0.00090 -0.00171 -0.00102 -0.00001 -0.00002 0.00007 0.00006 -0.00001 -0.00004 -0.00006 -0.00010 -0.00001 0.00000 0.00003 0.00004 2.56246 2.10082 2.48503 2.40424 2.59722 1.93845 2.62973 1.87494 2.62987 2.77456 2.61944 1.88416 2.42465 2.71838 2.72111 2.75914 2.75300 2.75708 2.72635 2.62602 2.81535 2.71132 2.67225 2.06852 2.71145 2.86776 2.71982 2.77978 2.70500 2.83880 2.65170 2.64253 2.06589 2.76316 2.78665 2.67996 2.67223 2.06524 2.07729 2.07080 2.08878 2.67012 2.07135 2.09164 2.09173 2.07673 1.84210 1.89287 1.92971 2.06422 1.88101 2.08732 2.11763 2.07813 2.03705 2.08807 2.15801 2.09836 2.10105 2.08372 2.10900 2.09801 2.07604 2.06316 2.10469 2.11504 2.11839 2.07215 2.09264 2.07338 2.10146 2.10668 2.09192 2.03972 2.15154 2.11671 2.12832 2.03815 2.07619 2.11790 2.08909 2.12333 2.11020 2.04965 2.11094 2.10630 2.06589 2.09654 2.18576 2.00037 2.04127 2.14787 2.09404 2.08320 2.08400 2.11598 2.09289 2.08555 2.10475 1.92347 1.95160 1.94051 1.92243 1.84072 1.88157 2.01774 2.17281 2.09264 2.09681 2.07715 2.10922 2.05403 2.07363 2.15357 1.93938 1.93945 1.83183 1.92109 1.91502 1.91517 0.01594 3.13216 -3.11137 0.02694 -3.13957 0.00095 -3.14154 -0.00028 1.07391 -1.07159 -3.14054 -0.00963 -3.08645 -0.01906 3.13460 3.10663 -0.02290 3.10242 -0.01364 -0.02363 -3.13970 -3.11530 0.02787 0.01047 -3.12954 -0.05078 3.10857 3.10261 -0.02122 -3.06814 0.04732 0.06113 -3.10659 0.09582 -2.98410 -3.03311 0.17016 0.01572 -3.12513 -3.13783 0.00451 -3.13812 0.00371 0.01544 -3.12592 0.02052 -3.12182 -3.13861 0.00223 -0.03770 3.11498 3.12132 -0.00919 -0.11353 2.99158 2.96619 -0.21188 0.62402 2.76845 -1.41060 -2.45470 -0.31027 1.79386 -0.00568 3.13929 3.13751 -0.00071 3.12991 -0.01330 -0.01338 3.12659 3.14093 0.00043 0.00099 -3.13951 -3.13086 0.01049 0.00753 -3.13430 -0.00012 3.14004 -3.13849 0.00168 -3.12455 0.02021 0.00620 -3.13222 -3.08150 0.05671 0.09286 -3.05211 -0.20818 3.00211 2.89870 -0.17419 -3.13982 0.00164 0.00068 -3.14104 -3.14065 0.00125 0.00238 -3.13889 3.14041 -0.00106 -0.00153 3.14019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000023 0.006741 0.000786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.134525e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 16 16 17 17 20 20 21 21 23 24 24 25 25 25 26 27 29 29 29 13 37 18 19 22 38 23 39 26 29 28 40 28 11 13 18 12 13 15 14 19 14 20 30 21 25 17 18 23 19 24 22 31 22 28 27 26 32 33 34 35 27 36 41 42 43 1.3559 1.1122 1.3151 1.2723 1.3744 1.0258 1.3916 0.9922 1.3917 1.4683 1.3862 0.9971 1.2831 1.4385 1.44 1.46 1.4569 1.459 1.4428 1.3897 1.4898 1.4347 1.4141 1.0946 1.4349 1.5176 1.4393 1.471 1.4314 1.5022 1.4032 1.3984 1.0932 1.4622 1.4746 1.4182 1.4141 1.0929 1.0993 1.0958 1.1054 1.413 1.0961 1.1068 1.1069 1.099 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 22 23 26 28 11 11 13 12 12 13 9 9 14 10 10 14 1 1 9 11 11 12 10 10 21 17 17 18 16 16 19 2 2 9 3 3 11 12 12 22 15 15 22 4 4 20 5 5 16 17 17 26 15 15 15 33 33 34 6 6 24 23 23 26 7 7 8 6 6 6 41 41 42 1 4 5 6 7 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 37 38 39 29 40 13 18 18 13 15 15 14 19 19 14 20 20 9 10 10 12 30 30 21 25 25 18 23 23 19 24 24 9 16 16 11 17 17 22 31 31 22 28 28 20 21 21 16 27 27 26 32 32 33 34 35 34 35 35 24 27 27 26 36 36 8 21 21 41 42 43 42 43 43 105.5362 108.4292 110.5703 118.2746 107.754 119.5965 121.3257 119.0717 116.7131 119.6395 123.6437 120.2247 120.3806 119.3912 120.8403 120.2025 118.9496 118.2043 120.5987 121.1807 121.374 118.7226 119.9034 118.8004 120.3871 120.7176 119.8544 116.8668 123.2787 121.2748 121.9432 116.7818 118.9522 121.3409 119.7069 121.6555 120.9043 117.4402 120.9473 120.6836 118.3662 120.1112 125.2431 114.6163 116.9444 123.0641 119.9912 119.3585 119.4038 121.2377 119.9126 119.4851 120.6022 110.2059 111.8288 111.1735 110.1551 105.4535 107.8086 115.6079 124.4899 119.9021 120.1375 119.0156 120.8469 117.6741 118.8221 123.3943 111.1173 111.1213 104.9592 110.0712 109.7212 109.7299 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 37 37 38 38 39 39 29 29 26 26 26 40 40 13 13 18 18 11 11 18 18 11 11 13 13 13 13 15 15 12 12 15 15 12 12 13 13 9 9 19 19 9 9 14 14 10 10 20 20 10 10 14 14 10 10 25 25 10 10 10 21 21 21 18 18 23 23 17 17 23 23 17 17 18 18 16 16 24 24 16 16 19 19 12 12 31 31 15 15 28 28 15 15 22 22 5 5 16 16 17 17 32 32 6 6 24 1 1 4 4 5 5 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 13 13 22 22 23 23 26 26 29 29 29 28 28 11 11 11 11 13 13 13 13 18 18 18 18 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 19 19 19 19 14 14 14 14 20 20 20 20 21 21 21 21 25 25 25 25 25 25 17 17 17 17 18 18 18 18 23 23 23 23 19 19 19 19 24 24 24 24 22 22 22 22 22 22 22 22 28 28 28 28 27 27 27 27 26 26 26 26 27 27 27 9 10 20 21 16 27 24 27 41 42 43 8 21 14 19 14 19 1 10 1 10 2 16 2 16 14 20 14 20 1 9 1 9 21 25 21 25 12 30 12 30 3 17 3 17 11 30 11 30 22 31 22 31 22 28 22 28 33 34 35 33 34 35 19 24 19 24 2 9 2 9 5 27 5 27 3 11 3 11 26 32 26 32 4 21 4 21 4 20 4 20 7 8 7 8 26 36 26 36 6 27 6 27 23 36 23 0.887 179.4385 -178.2564 1.5496 -179.8879 0.0462 -179.9952 -0.0164 61.533 -61.3948 -179.937 -0.531 -176.858 -1.0847 179.6047 178.0143 -1.2963 177.741 -0.8016 -1.3784 -179.921 -178.4501 1.5563 0.6535 -179.3401 -2.9227 178.0893 177.7468 -1.2412 -175.7743 2.7336 3.5267 -177.9654 5.5015 -170.982 -173.7802 9.7364 0.902 -179.0568 -179.7807 0.2606 -179.7831 0.2209 0.9006 -179.0954 1.1772 -178.8645 -179.8223 0.136 -2.1495 178.4867 178.8435 -0.5203 -6.4875 171.4297 169.9839 -12.0988 35.7541 158.6381 -80.8002 -140.6614 -17.7773 102.7844 -0.3425 179.8552 179.7533 -0.0489 179.2856 -0.7209 -0.8167 179.1768 179.9661 0.0332 0.0655 -179.8673 -179.4022 0.5938 0.4098 -179.5941 -0.0041 179.9111 -179.8148 0.1004 -179.0114 1.1763 0.3669 -179.4454 -176.5836 3.2168 5.2873 -174.9123 -11.8366 172.0597 166.1816 -9.922 -179.8978 0.0951 0.035 -179.9721 -179.9458 0.0743 0.14 -179.8398 179.9324 -0.0604 -0.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.2198999999997 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13226 0.85945 0.94174 0.90176 1.23130 1.02392 1.21260 0.41517 0.21833 0.49001 1.13237 0.85932 0.95733 0.87683 1.31089 1.07601 1.03801 0.44202 0.20045 0.39370 1.13243 0.85922 0.97273 0.84280 1.34681 1.09625 0.96459 0.40465 0.18778 0.33594 1.13222 0.85952 0.94180 0.88693 1.03370 1.19064 1.25752 0.21176 0.38816 0.49959 1.13231 0.85936 0.95530 0.88885 1.15550 1.01712 1.28971 0.34295 0.22539 0.50207 1.13229 0.85936 0.94633 0.88800 0.97030 1.18425 1.29690 0.12197 0.36692 0.46770 1.13231 0.85940 0.95058 0.88472 1.10443 1.10374 1.25750 0.32731 0.31006 0.50622 1.13240 0.85931 0.96053 0.85922 1.14773 1.20207 1.07527 0.29517 0.37521 0.40421 1.17411 0.81375 0.73340 0.47434 0.90649 0.91602 0.86308 -0.04521 -0.13789 0.27816 1.17421 0.81373 0.74043 0.50646 0.90848 0.91345 0.83037 -0.03413 -0.11816 0.23640 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0.32930 0.97222 0.78677 0.78990 -0.03904 -0.01127 0.17972 1.17427 0.81392 0.74447 0.60505 0.90756 0.96166 0.78239 0.15810 0.22464 0.21447 1.17411 0.81419 0.72095 0.73016 0.97812 0.86185 0.92195 0.22346 0.15106 0.24231 1.17443 0.81388 0.78047 0.29428 0.82580 0.93021 0.79235 -0.07409 -0.10688 0.19079 1.17417 0.81404 0.73425 0.55527 0.91779 0.91575 0.85847 0.12783 0.21302 0.31218 1.17452 0.81373 0.80402 0.19099 0.93930 0.79753 0.75060 0.13872 0.06715 0.15516 1.17432 0.81427 0.75209 0.68637 0.74811 0.92901 0.97505 0.09660 0.18452 0.17683 0.51057 0.19450 0.51156 0.20303 0.50427 0.18284 0.50268 0.24456 0.50769 0.20571 0.50273 0.24478 0.51706 0.23178 0.40354 0.18766 0.43256 0.16191 0.48056 0.15860 0.46291 0.14559 0.51630 0.25641 0.51630 0.25641 0.51210 0.23262 5.3229 -4.5416 -0.2732 7.0025 -97.0311 -172.0163 -166.3795 -3.9378 1.0120 -0.0364 48.1112 -26.8740 -21.2372 -3.9378 1.0120 -0.0364 397.7389 -39.7246 8.4264 3.8743 -205.9247 -18.5412 -5.5768 -0.7835 1.0071 -3.6107 -12376.7545 -2638.4742 -191.7937 302.2992 49.4406 -51.0804 -47.2726 -75.7983 -50.0437 -3015.4045 -2882.9523 -475.6745 32.1485 -28.0691 28.5954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2198999999997 AuxInfo=1/0/N:25,29,14,20,24,27,15,12,26,11,17,22,23,10,21,16,9,19,13,18,28,4,5,3,1,2,7,8,6/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,28.1/rA:43OO1O1OOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s1s9s10;s11s12;s10;;s16;s2s9s16;s3s11s17;s12;s15;s4s20s21;s5s16;s17;s15;s6s24;s23s26;s7s8s21;s6;s14;s20;s24;s25;s25;s25;s27;s1;s4;s5;s7;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411908 0.000000 6.082786 5.538389 0.000000 6.559127 8.484874 7.396379 0.000000 5.059170 2.647407 6.115099 10.835584 0.000000 8.515744 6.552861 4.971441 12.139916 4.907033 0.000000 5.338445 7.741487 9.426815 4.207034 10.385793 13.280161 0.000000 6.647999 8.940614 9.273601 2.510533 11.518622 13.679747 2.284761 0.000000 2.399525 2.391670 3.704689 6.476328 4.378557 6.524741 6.775691 7.425705 0.000000 2.445621 4.257379 5.170034 4.240393 6.704139 8.938996 4.396731 4.906006 2.525405 0.000000 3.710923 3.708484 2.414104 6.087557 5.224688 6.181789 7.279406 7.498912 1.438545 2.905906 0.000000 3.734682 5.080269 4.277123 3.673821 7.238359 8.628356 5.194184 5.079598 2.860889 1.456856 2.462858 0.000000 1.355919 2.798424 4.900493 5.693105 5.278807 7.948261 5.399611 6.255120 1.440003 1.458973 2.487812 2.482331 0.000000 4.204113 4.843236 2.842468 4.815760 6.588141 7.331717 6.608357 6.472140 2.452180 2.514761 1.389653 1.434747 2.849845 0.000000 2.949586 5.198652 6.574217 3.783928 7.784294 10.350740 2.981363 3.749729 3.865364 1.442756 4.347455 2.506575 2.557837 3.823767 0.000000 4.262372 2.430168 3.717200 8.890266 2.437009 4.258868 9.233404 9.958897 2.534506 5.059687 2.937430 5.217865 3.843996 4.326925 6.372308 0.000000 5.120640 3.724179 2.416343 8.625961 3.724924 3.671576 9.624494 10.029670 2.911059 5.268935 2.557113 5.019867 4.350897 3.830710 6.687104 1.439315 0.000000 2.791578 1.315148 4.223694 7.919582 2.920906 5.727851 7.852527 8.733631 1.459975 3.848315 2.526812 4.320528 2.499646 3.792588 5.057319 1.470952 2.518564 0.000000 4.940368 4.266126 1.272315 7.297004 4.998842 4.845353 8.763160 8.898000 2.541009 4.395568 1.489813 3.819652 3.855738 2.486520 5.836634 2.563824 1.502209 2.951434 0.000000 4.927355 6.472445 5.120745 2.363514 8.650441 9.783818 4.914255 4.207662 4.274343 2.488956 3.735804 1.414113 3.788314 2.454047 2.882040 6.589084 6.264841 5.733943 4.938732 0.000000 4.373319 6.572323 7.134132 2.493998 9.116766 11.323728 2.463133 2.429701 4.999506 2.476920 5.164165 2.857086 3.840590 4.291675 1.434892 7.533772 7.657692 6.308414 6.610193 2.477419 0.000000 5.196080 7.116474 6.493658 1.374429 9.495898 11.054537 3.735097 2.809371 5.159168 2.867091 4.908412 2.447219 4.321827 3.744466 2.510410 7.619054 7.465232 6.588062 6.219602 1.398352 1.462214 0.000000 5.199313 2.941412 4.862265 10.296040 1.391647 3.757611 10.392473 11.267176 3.867140 6.366315 4.367870 6.628518 5.052781 5.757280 7.609814 1.431442 2.445981 2.554103 3.843474 8.010001 8.839185 9.007572 0.000000 6.501965 4.912708 2.792631 9.771853 4.221515 2.374356 10.999921 11.316863 4.313392 6.630451 3.819474 6.256674 5.753361 4.959747 8.059443 2.485536 1.403245 3.817707 2.474955 7.413133 8.977197 8.680295 2.829947 0.000000 2.703101 5.103092 7.666074 5.050965 7.743998 10.947463 2.783742 4.338160 4.462403 2.569003 5.307596 3.896365 3.027784 5.077409 1.517605 6.774198 7.368553 5.339622 6.768400 4.391676 2.566458 3.900965 7.837401 8.769212 0.000000 7.130419 5.170049 4.206687 11.047557 3.718448 1.391694 11.964079 12.460403 5.195564 7.654836 4.995217 7.458032 6.603706 6.236321 9.047531 2.869927 2.438802 4.340283 3.787635 8.684555 10.075861 9.902339 2.453542 1.414075 9.590097 0.000000 6.574614 4.357823 5.059438 11.282587 2.426072 2.481998 11.689603 12.437778 5.016336 7.541659 5.214055 7.616328 6.310491 6.569046 8.850718 2.483095 2.818251 3.848332 4.319150 8.944966 10.014533 10.046993 1.418176 2.447084 9.178206 1.412970 0.000000 5.411825 7.742239 8.595399 2.834910 10.347584 12.770338 1.386242 1.283081 6.379825 3.865949 6.626114 4.321797 5.126235 5.754167 2.583653 8.907308 9.100552 7.622252 8.077654 3.768469 1.474593 2.471590 10.171855 10.432201 3.074023 11.507088 11.389951 0.000000 9.402100 7.243451 6.414658 13.479724 5.157576 1.468280 14.374879 14.914988 7.611877 10.095490 7.447142 9.909347 8.994963 8.664328 11.474698 5.174792 4.892760 6.626148 6.190705 11.117409 12.526832 12.351481 4.307886 3.725229 11.944085 2.455313 2.890183 13.952727 0.000000 5.298349 5.807764 2.496407 4.904504 7.320871 7.370260 7.324736 6.883123 3.438208 3.503797 2.142739 2.196038 3.944417 1.094613 4.699881 4.948392 4.157995 4.666911 2.668360 2.680517 4.920637 4.076303 6.347965 5.055837 6.043981 6.425337 6.973890 6.335805 8.774325 0.000000 5.886680 7.218035 4.931879 2.554148 9.214632 9.805639 5.848649 4.825612 4.902967 3.485997 4.072099 2.184630 4.665687 2.685049 3.974698 7.006935 6.464022 6.341259 5.027318 1.093217 3.461351 2.145483 8.438196 7.471203 5.482186 8.814363 9.239525 4.615903 11.196017 2.445226 0.000000 7.232663 5.859077 2.429388 9.769754 5.314360 2.591072 11.402637 11.510280 4.919243 7.028789 4.127835 6.435311 6.338312 5.044853 8.470871 3.467707 2.161738 4.679895 2.646892 7.448827 9.251351 8.784249 3.922760 1.092875 9.324859 2.183446 3.441542 10.719711 4.056711 4.901484 7.346074 0.000000 2.213477 4.457596 7.468634 5.787658 7.043214 10.417399 3.803558 5.269378 4.102126 2.725964 5.097488 4.109499 2.755206 5.092829 2.159604 6.231178 6.933460 4.799294 6.486753 4.833883 3.387104 4.572119 7.208995 8.320348 1.099256 9.052076 8.562683 4.044005 11.352267 6.111226 5.896682 8.943995 0.000000 3.757157 6.133066 8.589034 5.054362 8.759701 11.984176 2.143162 3.858545 5.505002 3.462629 6.277239 4.645390 4.082858 5.921761 2.177264 7.827187 8.399021 6.398295 7.747103 4.878450 2.689166 4.112742 8.883285 9.794518 1.095757 10.632226 10.224646 2.682938 12.986575 6.820935 5.940250 10.322688 1.799753 0.000000 2.629658 4.969461 7.989833 5.654403 7.589859 11.031422 2.995134 4.833981 4.636824 3.034136 5.604136 4.398617 3.229274 5.499465 2.176412 6.813538 7.516859 5.357774 7.030311 4.974069 3.188783 4.515877 7.791029 8.916190 1.105365 9.659231 9.160169 3.559575 11.968620 6.496781 6.060528 9.530864 1.754345 1.778591 0.000000 7.347477 5.016332 6.132519 12.331194 2.645290 2.770725 12.563532 13.411130 5.989296 8.507680 6.282572 8.659528 7.220001 7.647392 9.775227 3.465663 3.914279 4.724220 5.415239 10.004370 10.983521 11.077584 2.172702 3.446362 9.999567 2.187729 1.096100 12.332474 2.580192 8.069035 10.323251 4.357392 9.340730 11.038640 9.932758 0.000000 1.112232 1.359612 5.981802 7.551136 3.987536 7.761633 6.430553 7.752514 2.342803 3.340629 3.779425 4.447593 1.970649 4.599641 4.036112 3.522437 4.603783 2.102652 4.749552 5.752697 5.450524 6.178638 4.263588 5.920322 3.779267 6.370084 5.669780 6.521098 8.540072 5.664511 6.631764 6.763460 3.168942 4.803576 3.623993 6.368735 0.000000 6.846359 8.938418 8.324953 1.025819 11.389865 12.986137 3.606120 1.596308 7.089993 4.696406 6.860810 4.402858 6.147761 5.657228 3.932018 9.569337 9.416366 8.500241 8.142809 3.219644 2.509357 1.957754 10.949592 10.612330 4.974672 11.851434 12.003499 2.278868 14.297343 5.848002 3.556472 10.668245 5.801854 4.771469 5.557545 13.030768 7.897266 0.000000 6.008162 3.602967 6.834682 11.823290 0.992196 4.854354 11.337700 12.504482 5.359022 7.696237 6.145996 8.215968 6.269264 7.522230 8.767266 3.271231 4.418521 3.905036 5.791281 9.626253 10.105898 10.485944 1.972671 4.656218 8.685594 3.863049 2.455739 11.327350 4.816324 8.211428 10.167534 5.732573 7.962782 9.688382 8.505676 2.237708 4.919785 12.381839 0.000000 6.312692 8.716885 10.345644 4.604190 11.361259 14.266108 0.997063 2.293827 7.768311 5.370826 8.240771 6.090568 6.396131 7.515232 3.960886 10.228343 10.607851 8.847121 9.719897 5.673897 3.284240 4.397176 11.384784 11.978597 3.732846 12.954096 12.683766 1.938746 15.366957 8.178075 6.533658 12.362077 4.715805 2.973538 3.888706 13.555106 7.396771 3.829799 12.307706 0.000000 9.356453 7.134194 6.809569 13.693839 4.926763 2.133527 14.383892 15.036139 7.702002 10.201297 7.654039 10.099826 9.043853 8.907898 11.552979 5.230237 5.127038 6.630778 6.481150 11.341481 12.641562 12.535837 4.237609 4.096819 11.964061 2.782810 2.883699 14.036996 1.106835 9.086206 11.475226 4.551689 11.403569 13.028588 11.886220 2.382694 8.450342 14.484067 4.495757 15.370849 0.000000 9.352027 7.133953 6.813569 13.705207 4.923526 2.133615 14.432834 15.046910 7.694675 10.189084 7.651474 10.099316 9.033600 8.910385 11.532291 5.228001 5.125754 6.627423 6.481475 11.345600 12.640490 12.541148 4.235272 4.096335 11.902469 2.781930 2.882081 14.053545 1.106885 9.094810 11.483173 4.552676 11.225326 12.918077 11.964273 2.381603 8.449410 14.491420 4.491940 15.429563 1.814161 0.000000 10.402273 8.293706 6.939174 14.179782 6.255266 2.048557 15.285045 15.725604 8.518666 10.964009 8.228811 10.676884 9.926098 9.376205 12.365520 6.148563 5.705932 7.614184 6.889783 11.826568 13.363294 13.102470 5.370852 4.422259 12.902852 3.323536 3.958702 14.805447 1.098958 9.380013 11.822214 4.514001 12.331060 13.941917 12.952393 3.674442 9.572053 15.032169 5.907215 16.273795 1.803802 1.803939 0.000000 0.4670497 0.0719047 0.0624472 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= 291 292 293 293 294 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 107604 LenC2= 15746 LenP2D= 49030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.22D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 294 294 294 294 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1408.23125620476 -1408.39102363660 -0.159767431840 -1408.53025787017 -0.139234233570 -1405.77262527800 2.757632592164 -1408.21404884648 -2.441423568479 -1408.51937184362 -0.305322997137 -1408.67612757504 -0.156755731419 -1408.71868982409 -0.042562249047 -1408.72013929382 -0.001449469734 -1408.72071549893 -0.000576205106 -1408.72077818686 -0.000062687929 -1408.72078284267 -0.000004655816 -1408.72077468321 0.000008159467 -1408.72077882030 -0.000004137097 -1408.72079237065 -0.000013550351 -1408.72079485292 -0.000002482264 -1408.72093339862 -0.000138545704 -1408.72098933923 -0.000055940608 -1408.72098915212 0.000000187114 -1408.72098936318 -0.000000211061 -1408.72098936625 -0.000000003075 -1408.72098936688 -0.000000000631 -1408.72098936696 -0.000000000074 -1408.72098936705 -0.000000000095 -1408.72098936705 0.000000000006 -1408.72098937 25 1.403910876196e+03 -8.541068511484e+03 3.106167075602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 939524096 MDV= 939316355 LenX= 939316355 LenY= 939214790 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. 2.09420305e+00 -1.78680702e+00 -1.07468496e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 8 8 8 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 0.021220653 -0.047990361 -0.004647644 -0.017412397 -0.076967596 -0.003852716 0.009163502 0.082195108 0.003913455 -0.042672108 0.021523236 -0.000096951 0.010556338 -0.033428625 -0.001528490 0.011533650 0.009675599 0.000455739 -0.008455773 -0.025857958 -0.007603881 -0.048663425 0.049299952 0.004781013 0.005236305 0.007137650 0.000423596 0.003080438 0.001795919 0.000519844 0.023035609 -0.002461913 0.000318496 0.014160313 0.008390912 -0.000501206 -0.005867324 0.005907580 0.001410981 -0.023920052 0.012409352 0.000361278 0.004978687 -0.005637806 -0.000938858 -0.000981118 0.000807569 -0.000041873 -0.018078975 0.004467897 0.000318238 0.003058354 0.056739463 0.002675332 -0.008479930 -0.073833824 -0.003658142 0.000531525 0.001483830 0.000808516 0.006529487 0.006697222 0.001655958 0.007245464 -0.001495339 -0.000184722 0.002045869 0.007341385 0.000348594 0.013045631 0.000805989 0.000069805 -0.008336351 -0.032300854 0.009224651 -0.016350418 0.018110225 0.000863017 -0.006569886 -0.001143523 -0.000080736 0.026446106 -0.030773047 -0.001597302 0.002723665 0.014567047 0.000673006 0.002425009 -0.000488731 -0.000138599 -0.000991506 0.001213280 0.000008802 -0.000704525 -0.001517012 -0.000081625 0.000053004 0.004193634 -0.004464236 0.003164273 0.007139408 -0.002643478 0.000444053 -0.000117505 0.001441623 0.006840830 -0.005670590 -0.000280538 -0.010203775 0.028576390 0.001615722 0.021946458 -0.002720184 -0.000180803 -0.002212555 0.003008056 0.000140189 0.006878601 0.006655686 0.001298352 0.003608554 -0.005879167 -0.005391697 0.003626939 -0.006359139 0.004841949 0.006320803 -0.005499215 -0.000254659 0.082195108 0.018073115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1408.75551295074 -1408.75553753076 -0.000024580025 -1408.75553099990 0.000006530866 -1408.75554227711 -0.000011277208 -1408.75555413542 -0.000011858317 -1408.75555507057 -0.000000935145 -1408.75555075971 0.000004310853 -1408.75554499167 0.000005768048 -1408.75571465769 -0.000169666018 -1408.75573898102 -0.000024323333 -1408.75573852461 0.000000456412 -1408.75573901994 -0.000000495333 -1408.75573902519 -0.000000005254 -1408.75573902557 -0.000000000374 -1408.75573902596 -0.000000000389 -1408.75573902598 -0.000000000019 -1408.75573902595 0.000000000023 -1408.75573903 17 1.402403003449e+03 -8.474654771307e+03 3.073477197390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 939524096 MDV= 939316355 LenX= 939316355 LenY= 939214790 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.995658 -9.991627 -9.974906 -9.957946 -9.949463 -9.944675 -9.943099 -9.942827 -9.940279 -9.937730 -9.935371 -9.928848 -9.923142 -9.920235 -9.914258 -9.884247 -1.044031 -1.002254 -0.999862 -0.984854 -0.982459 -0.954808 -0.948369 -0.941633 -0.817360 -0.809530 -0.780194 -0.742488 -0.723720 -0.715126 -0.708533 -0.687326 -0.669804 -0.655033 -0.630157 -0.613778 -0.604028 -0.586093 -0.575311 -0.552075 -0.541379 -0.533693 -0.521707 -0.497703 -0.492879 -0.489481 -0.475453 -0.462021 -0.457146 -0.447647 -0.444400 -0.439922 -0.433196 -0.425524 -0.415830 -0.410626 -0.401802 -0.398455 -0.392156 -0.388459 -0.380806 -0.377373 -0.375089 -0.371225 -0.370436 -0.365220 -0.358366 -0.354339 -0.348067 -0.342828 -0.341629 -0.337076 -0.335059 -0.327679 -0.314299 -0.310542 -0.306934 -0.297168 -0.288807 -0.285231 -0.274625 -0.256023 -0.250564 -0.239422 -0.223171 -0.222562 -0.219328 -0.211918 -0.193734 -0.137273 -0.111927 -0.088133 -0.058586 -0.047188 -0.021446 0.000589 0.007169 0.008618 0.023130 0.025942 0.059824 0.064188 0.073678 0.086021 0.094616 0.103650 0.114444 0.115304 0.121041 0.131449 0.141499 0.142861 0.144962 0.146108 0.152443 0.154355 0.156002 0.163829 0.165288 0.173065 0.184069 0.187259 0.193190 0.197440 0.205223 0.209100 0.211490 0.214117 0.219760 0.226513 0.232810 0.237130 0.244726 0.246778 0.249902 0.260048 0.261572 0.266854 0.270810 0.276575 0.277776 0.281515 0.283522 0.289604 0.291368 0.294565 0.301783 0.308672 0.316123 0.319525 0.322848 0.326661 0.331681 0.339278 0.343240 0.345001 0.354315 0.356822 0.358728 0.365737 0.368243 0.372523 0.378993 0.379456 0.380427 0.386063 0.396009 0.400023 0.406382 0.407924 0.411925 0.414437 0.420408 0.427088 0.432043 0.434173 0.438905 0.447845 0.471666 0.474154 0.480388 0.485529 0.491781 0.500730 0.501408 0.509960 0.520466 0.526222 0.529670 0.540781 0.552661 0.560165 0.574138 0.579808 0.583533 0.598057 0.609477 0.609951 0.624270 0.628334 0.644233 0.654518 0.660080 0.670517 0.672649 0.693422 0.701030 0.706462 0.724286 0.730107 0.740550 0.749218 0.755352 0.759355 0.766907 0.782338 0.785764 0.792183 0.810981 0.815014 0.820466 0.826822 0.837879 0.845533 0.856500 0.875755 0.887245 0.900242 0.903814 0.924350 0.946706 0.962550 0.972028 0.979610 0.993139 1.006748 1.015293 1.027501 1.028080 1.033607 1.040565 1.049438 1.061365 1.066724 1.079564 1.091687 1.098041 1.112156 1.114680 1.134448 1.139535 1.151710 1.159963 1.169941 1.190208 1.195249 1.205209 1.211952 1.225384 1.243168 1.253341 1.280368 1.284734 1.347146 1.367777 1.411427 1.435270 1.454254 1.569620 1.659592 1.704390 1.716995 1.734035 1.757307 1.776016 1.821657 22.208909 22.392719 22.451494 22.487067 22.490017 22.515404 22.549436 22.581489 22.587164 22.621992 22.641043 22.652468 22.670637 22.697357 22.712797 22.723581 22.741861 22.765415 22.771057 22.790579 22.803113 41.442522 41.492257 41.526017 41.534919 41.535847 41.538612 41.563422 41.571054 29.115603 29.116133 29.116165 29.117039 29.115617 29.115331 29.116111 29.116996 15.956620 15.955617 15.954685 15.955951 15.953904 15.954728 15.955363 15.958108 15.955781 15.953692 15.952331 15.952912 15.952239 15.952596 15.952814 15.951064 15.950908 15.952000 15.951783 15.951749 15.954261 2.478126 2.542336 2.562197 2.407766 2.539163 2.596146 2.867294 2.695818 1.581563 1.605226 1.607849 1.646754 1.698858 1.775924 1.727297 1.773876 1.654019 1.625036 1.644777 1.703831 1.780151 1.723326 1.787878 1.688823 1.610678 1.786255 1.673367 1.614647 1.582200 1.598660 1.667595 1.720677 1.753536 1.707401 1.888961 1.175844 1.847411 1.423019 1.567959 1.141001 1.815839 1.578030 1.406448 1.413012 1.377825 1.986414 1.722990 1.804859 1.435464 1.475489 1.285627 1.891497 1.749265 1.839346 1.742662 2.001017 1.687325 1.890095 1.924481 1.734522 2.202524 2.323891 2.161479 1.619376 1.681285 2.292342 1.775311 1.692339 2.306593 1.986111 1.807910 2.488128 1.670660 1.856559 1.918287 1.886801 1.759630 1.764649 1.761190 1.928834 1.545408 1.970593 1.968940 1.620942 1.996906 1.377190 1.651953 1.852700 1.767429 1.978561 1.574411 1.867886 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13233 0.85937 0.94671 0.91200 1.24168 1.01720 1.18382 0.39709 0.23224 0.48131 1.13245 0.85925 0.95827 0.90840 1.28581 1.03996 1.06913 0.41481 0.23142 0.42274 1.13254 0.85914 0.97638 0.86888 1.34390 1.05319 0.96435 0.42200 0.21488 0.35086 1.13229 0.85943 0.94810 0.89625 1.03605 1.17234 1.25161 0.20884 0.38163 0.50190 1.13235 0.85934 0.95687 0.89850 1.13303 1.01587 1.29451 0.31812 0.25597 0.50760 1.13234 0.85934 0.94801 0.89953 0.95641 1.17359 1.29764 0.13651 0.36832 0.47110 1.13236 0.85935 0.95499 0.89375 1.09523 1.10523 1.24817 0.30570 0.32554 0.49222 1.13248 0.85925 0.96214 0.88492 1.14198 1.16345 1.08595 0.33035 0.35890 0.42321 1.17416 0.81380 0.73211 0.50155 0.89635 0.90842 0.85676 -0.05159 -0.10064 0.28049 1.17426 0.81377 0.73938 0.52824 0.90145 0.90153 0.82365 -0.04757 -0.15835 0.24089 1.17432 0.81363 0.74814 0.50029 0.92373 0.91786 0.77619 -0.05584 -0.36715 0.22220 1.17437 0.81372 0.75519 0.44759 0.93862 0.91493 0.74811 -0.11289 -0.48004 0.20905 1.17448 0.81364 0.77112 0.39543 0.95501 0.80646 0.74814 0.09839 0.03129 0.18612 1.17432 0.81382 0.74749 0.63340 0.91399 0.96631 0.74489 0.27045 0.23357 0.21452 1.17449 0.81369 0.75875 0.47270 0.90712 0.92535 0.70009 -0.09697 -0.09310 0.17202 1.17423 0.81378 0.74070 0.49683 0.89422 0.90621 0.83890 -0.06052 -0.22868 0.24138 1.17436 0.81369 0.75042 0.50381 0.92318 0.90855 0.76935 -0.05792 -0.36851 0.23120 1.17451 0.81365 0.77681 0.37648 0.94318 0.83900 0.72044 0.07264 0.07328 0.17993 1.17455 0.81358 0.78256 0.40635 0.93716 0.86372 0.68883 0.38000 0.07810 0.18740 1.17427 0.81395 0.74501 0.59554 0.90566 0.94961 0.79593 0.23780 0.21175 0.24879 1.17424 0.81394 0.73758 0.49627 0.87597 0.89623 0.86369 -0.04638 -0.09215 0.27817 1.17447 0.81380 0.77184 0.36501 0.88042 0.87035 0.77070 0.06516 0.00624 0.18740 1.17446 0.81375 0.77208 0.36807 0.96146 0.77318 0.78594 -0.04061 -0.00057 0.18260 1.17429 0.81393 0.74637 0.60699 0.90052 0.96889 0.77225 0.16565 0.21811 0.21165 1.17415 0.81422 0.72442 0.72832 0.96909 0.84846 0.92965 0.19415 0.14638 0.23959 1.17447 0.81390 0.77787 0.31671 0.82003 0.91842 0.79105 -0.07692 -0.10372 0.19202 1.17422 0.81404 0.73538 0.57115 0.91258 0.90822 0.84530 0.11297 0.21082 0.31176 1.17462 0.81377 0.80112 0.25915 0.91996 0.78145 0.73757 0.13102 0.06072 0.16274 1.17435 0.81431 0.74914 0.69244 0.75477 0.91449 0.96703 0.10289 0.18570 0.18056 0.50933 0.19083 0.51022 0.20606 0.50361 0.17661 0.50511 0.23642 0.51120 0.23777 0.50295 0.24175 0.51231 0.24844 0.41883 0.19377 0.44412 0.16139 0.48418 0.15562 0.46787 0.13843 0.51121 0.26304 0.51120 0.26316 0.51166 0.23046 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 O O O O O O O O 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 -0.403756 -0.322232 -0.186127 -0.388457 -0.372154 -0.242785 -0.412545 -0.342647 -0.011414 0.082750 0.346626 0.591357 0.019919 -0.712759 0.265868 0.182944 0.351879 0.030079 -0.312243 -0.678301 0.002432 0.094614 0.209649 -0.578634 -0.768414 0.376167 -0.596458 0.157869 -0.535682 0.299846 0.283714 0.319785 0.258466 0.251033 0.255299 0.239252 0.387407 0.394489 0.360195 0.393704 0.225746 0.225643 0.257877 0.00000 2.19795122e+00 -1.55238654e+00 -7.11489172e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5866 -3.9458 -0.1808 6.8420 -95.5050 -178.8979 -167.3742 -2.0186 1.4509 -0.5909 51.7541 -31.6389 -20.1152 -2.0186 1.4509 -0.5909 446.7386 -21.1104 11.9731 6.6831 -226.3883 -24.0704 -6.5547 0.1043 3.9901 -4.2403 -12468.6695 -2806.4188 -203.3229 380.1326 98.7794 -20.1796 -58.9708 -83.9975 -57.6433 -3193.4797 -2947.4093 -492.1813 39.1081 -33.7621 34.9967 0 -1408.755739 4.568E-9 4.322E-5 38.4778921,-23.5227442,-14.9551479,-1.500773,1.0787218,-0.4392899 C01 [X(C21H14O8)] 2.1979512 -1.5523865 -0.0711489 @ 0.000108177 -0.000049034 -0.000025833 -0.000003225 0.000059416 0.000019890 -0.000009783 -0.000106344 0.000002351 -0.000104149 -0.000091867 0.000010792 0.000000881 0.000034470 -0.000004538 0.000003565 0.000021015 0.000004545 0.000012106 0.000073685 -0.000007029 0.000070948 -0.000018119 0.000004855 -0.000003759 0.000110279 0.000022624 -0.000042474 0.000086213 0.000005703 -0.000000224 -0.000066941 0.000016043 -0.000033095 -0.000035216 0.000000713 0.000021676 -0.000009259 0.000012519 0.000029394 0.000002134 -0.000002040 0.000015789 -0.000053294 -0.000006641 0.000031452 0.000071172 0.000031468 0.000005258 -0.000080694 0.000002985 -0.000009252 -0.000122505 -0.000112364 0.000001935 0.000149939 0.000004174 0.000037817 -0.000046743 0.000003129 0.000154156 0.000025865 0.000015591 -0.000023917 0.000014558 -0.000006150 0.000000710 -0.000072529 0.000001509 -0.000053917 -0.000021096 -0.000002276 0.000029916 -0.000004438 -0.000003532 0.000042747 0.000001815 0.000000480 -0.000030529 0.000035246 -0.000004979 -0.000131597 -0.000029167 -0.000010658 -0.000008445 -0.000000407 0.000000927 -0.000007550 -0.000001149 0.000003809 -0.000002101 0.000007917 0.000000663 0.000021894 0.000004824 0.000005851 -0.000010406 0.000013085 -0.000005495 -0.000027116 0.000009556 -0.000001626 -0.000015333 0.000010618 -0.000003482 0.000002562 -0.000020762 -0.000003520 -0.000074406 0.000026102 0.000029017 0.000044219 0.000079530 0.000010638 -0.000014885 0.000025717 -0.000002368 -0.000009559 -0.000023878 -0.000009559 -0.000003376 -0.000006680 -0.000005851 -0.000003057 -0.000009980 0.000004895 -0.000013046 0.000006948 0.000002770 380.2198999999997 AuxInfo=1/0/N:25,29,14,20,24,27,15,12,26,11,17,22,23,10,21,16,9,19,13,18,28,4,5,3,1,2,7,8,6/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,28.1/rA:43OO1O1OOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s1s9s10;s11s12;s10;;s16;s2s9s16;s3s11s17;s12;s15;s4s20s21;s5s16;s17;s15;s6s24;s23s26;s7s8s21;s6;s14;s20;s24;s25;s25;s25;s27;s1;s4;s5;s7;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000195205 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H14O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 380.2198999999997 0 1 AuxInfo=1/0/N:25,29,14,20,24,27,15,12,26,11,17,22,23,10,21,16,9,19,13,18,28,4,5,3,1,2,7,8,6/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,28.1/rA:43OO1O1OOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s1s9s10;s11s12;s10;;s16;s2s9s16;s3s11s17;s12;s15;s4s20s21;s5s16;s17;s15;s6s24;s23s26;s7s8s21;s6;s14;s20;s24;s25;s25;s25;s27;s1;s4;s5;s7;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29459.inp" -scrdir="/scratch/" chk=000195205-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 000195205 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 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 (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| 0.000154 0.000048 0.026333 0.006801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.729979e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2590.0187628695 318 752 318 102 102 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 43 43 43 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 0 380.2198999999997 AuxInfo=1/0/N:25,29,14,20,24,27,15,12,26,11,17,22,23,10,21,16,9,19,13,18,28,4,5,3,1,2,7,8,6/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,28.1/rA:43OO1O1OOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s1s9s10;s11s12;s10;;s16;s2s9s16;s3s11s17;s12;s15;s4s20s21;s5s16;s17;s15;s6s24;s23s26;s7s8s21;s6;s14;s20;s24;s25;s25;s25;s27;s1;s4;s5;s7;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411908 0.000000 6.082787 5.538389 0.000000 6.559128 8.484875 7.396379 0.000000 5.059171 2.647407 6.115100 10.835584 0.000000 8.515744 6.552861 4.971441 12.139916 4.907033 0.000000 5.338446 7.741488 9.426816 4.207035 10.385794 13.280162 0.000000 6.648000 8.940615 9.273601 2.510534 11.518623 13.679748 2.284761 0.000000 2.399526 2.391670 3.704690 6.476328 4.378557 6.524741 6.775692 7.425706 0.000000 2.445621 4.257379 5.170035 4.240393 6.704139 8.938997 4.396732 4.906006 2.525405 0.000000 3.710924 3.708484 2.414105 6.087557 5.224689 6.181790 7.279406 7.498912 1.438545 2.905905 0.000000 3.734683 5.080269 4.277123 3.673821 7.238359 8.628356 5.194185 5.079599 2.860889 1.456857 2.462857 0.000000 1.355920 2.798424 4.900493 5.693105 5.278808 7.948261 5.399611 6.255120 1.440002 1.458973 2.487812 2.482331 0.000000 4.204113 4.843236 2.842469 4.815759 6.588141 7.331717 6.608357 6.472140 2.452180 2.514760 1.389652 1.434747 2.849845 0.000000 2.949586 5.198652 6.574218 3.783928 7.784294 10.350740 2.981363 3.749729 3.865364 1.442756 4.347456 2.506575 2.557837 3.823767 0.000000 4.262373 2.430167 3.717201 8.890266 2.437009 4.258868 9.233405 9.958897 2.534507 5.059687 2.937431 5.217866 3.843996 4.326926 6.372309 0.000000 5.120640 3.724178 2.416343 8.625961 3.724924 3.671576 9.624494 10.029670 2.911059 5.268935 2.557113 5.019867 4.350897 3.830710 6.687104 1.439315 0.000000 2.791578 1.315147 4.223694 7.919582 2.920906 5.727852 7.852527 8.733631 1.459975 3.848315 2.526812 4.320528 2.499645 3.792588 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6.379825 3.865949 6.626113 4.321797 5.126235 5.754166 2.583653 8.907309 9.100552 7.622251 8.077654 3.768469 1.474592 2.471589 10.171856 10.432201 3.074023 11.507087 11.389951 0.000000 9.402101 7.243451 6.414659 13.479724 5.157576 1.468280 14.374880 14.914988 7.611878 10.095490 7.447143 9.909347 8.994963 8.664329 11.474698 5.174792 4.892761 6.626148 6.190705 11.117410 12.526833 12.351482 4.307887 3.725230 11.944086 2.455313 2.890184 13.952727 0.000000 5.298349 5.807764 2.496407 4.904504 7.320871 7.370259 7.324737 6.883123 3.438208 3.503798 2.142738 2.196038 3.944417 1.094613 4.699881 4.948392 4.157994 4.666911 2.668360 2.680518 4.920637 4.076304 6.347965 5.055837 6.043980 6.425337 6.973890 6.335805 8.774324 0.000000 5.886680 7.218035 4.931880 2.554147 9.214633 9.805639 5.848650 4.825612 4.902967 3.485998 4.072099 2.184630 4.665687 2.685049 3.974698 7.006936 6.464022 6.341260 5.027318 1.093217 3.461351 2.145484 8.438197 7.471203 5.482186 8.814362 9.239524 4.615903 11.196018 2.445226 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6.809570 13.693839 4.926763 2.133528 14.383892 15.036140 7.702003 10.201298 7.654040 10.099826 9.043853 8.907899 11.552979 5.230236 5.127039 6.630779 6.481150 11.341482 12.641563 12.535838 4.237609 4.096819 11.964061 2.782811 2.883699 14.036997 1.106835 9.086206 11.475226 4.551689 11.403569 13.028589 11.886219 2.382694 8.450343 14.484067 4.495756 15.370849 0.000000 9.352028 7.133953 6.813569 13.705207 4.923526 2.133615 14.432835 15.046910 7.694675 10.189084 7.651474 10.099317 9.033600 8.910385 11.532291 5.228001 5.125755 6.627424 6.481475 11.345601 12.640491 12.541149 4.235273 4.096335 11.902469 2.781931 2.882082 14.053545 1.106885 9.094810 11.483173 4.552676 11.225327 12.918078 11.964273 2.381604 8.449411 14.491420 4.491940 15.429563 1.814162 0.000000 10.402273 8.293706 6.939174 14.179782 6.255266 2.048557 15.285045 15.725604 8.518666 10.964009 8.228811 10.676884 9.926098 9.376206 12.365520 6.148563 5.705932 7.614184 6.889782 11.826569 13.363294 13.102471 5.370852 4.422259 12.902852 3.323537 3.958702 14.805447 1.098958 9.380013 11.822215 4.514001 12.331061 13.941918 12.952393 3.674443 9.572054 15.032169 5.907215 16.273795 1.803803 1.803940 0.000000 C21H14O8 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 0 380.2198999999997 AuxInfo=1/0/N:25,29,14,20,24,27,15,12,26,11,17,22,23,10,21,16,9,19,13,18,28,4,5,3,1,2,7,8,6/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,28.1/rA:43OO1O1OOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s1s9s10;s11s12;s10;;s16;s2s9s16;s3s11s17;s12;s15;s4s20s21;s5s16;s17;s15;s6s24;s23s26;s7s8s21;s6;s14;s20;s24;s25;s25;s25;s27;s1;s4;s5;s7;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4670496 0.0719047 0.0624472 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 107604 LenC2= 15746 LenP2D= 49030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.22D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 294 294 294 294 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1408.27347742758 -1408.41444429838 -0.140966870800 -1408.50913452600 -0.094690227628 -1405.90938624883 2.599748277171 -1408.14033777680 -2.230951527968 -1406.47378187460 1.666555902199 -1408.67009389019 -2.196312015592 -1408.59570113646 0.074392753735 -1408.73916789640 -0.143466759943 -1408.75304918526 -0.013881288856 -1408.75513347055 -0.002084285289 -1408.75549009207 -0.000356621519 -1408.75551031519 -0.000020223119 -1408.75550598679 0.000004328392 -1408.75549703187 0.000008954923 -1408.75569526754 -0.000198235668 -1408.75572707347 -0.000031805930 -1408.75572252965 0.000004543823 -1408.75572740853 -0.000004878884 -1408.75572756326 -0.000000154731 -1408.75572757012 -0.000000006860 -1408.75572757043 -0.000000000308 -1408.75572757045 -0.000000000018 -1408.75572757045 -0.000000000007 -1408.75572757 24 1.402403080791e+03 -8.474654795887e+03 3.073477224656e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326344 IEndB= 326344 NGot= 939524096 MDV= 939315835 LenX= 939315835 LenY= 939214270 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523344 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= 650000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 3.65D+03 4.70D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 7.30D+02 3.31D+00. 129 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 3.32D+00 1.52D-01. 129 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 2.96D-03 4.23D-03. 116 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 7.79D-07 5.63D-05. 33 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 1.19D-10 8.13D-07. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 2.61D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 667 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 348.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 655.282 -12.532 285.976 -0.651 -0.930 105.699 1355.932 -92.929 778.516 -0.265 -5.313 166.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7497.400S Thu Nov 2 01:12:03 2017 -18.83266 -18.82304 -18.81722 -18.79003 -18.78740 -18.77802 -18.76654 -18.76061 -10.06340 -10.00646 -10.00101 -9.99979 -9.99888 -9.99566 -9.99163 -9.97491 -9.95794 -9.94946 -9.94467 -9.94310 -9.94282 -9.94028 -9.93773 -9.93537 -9.92885 -9.92314 -9.92024 -9.91426 -9.88424 -1.04403 -1.00225 -0.99986 -0.98485 -0.98246 -0.95481 -0.94837 -0.94163 -0.81736 -0.80953 -0.78019 -0.74249 -0.72372 -0.71513 -0.70853 -0.68733 -0.66980 -0.65503 -0.63016 -0.61378 -0.60403 -0.58609 -0.57531 -0.55207 -0.54138 -0.53369 -0.52171 -0.49770 -0.49288 -0.48948 -0.47545 -0.46202 -0.45715 -0.44765 -0.44440 -0.43992 -0.43320 -0.42552 -0.41583 -0.41063 -0.40180 -0.39845 -0.39216 -0.38846 -0.38080 -0.37737 -0.37509 -0.37123 -0.37044 -0.36522 -0.35837 -0.35434 -0.34807 -0.34283 -0.34163 -0.33708 -0.33506 -0.32768 -0.31430 -0.31054 -0.30693 -0.29717 -0.28881 -0.28523 -0.27462 -0.25602 -0.25056 -0.23942 -0.22317 -0.22256 -0.21933 -0.21192 -0.19374 -0.13727 -0.11193 -0.08813 -0.05859 -0.04719 -0.02145 0.00059 0.00717 0.00862 0.02313 0.02594 0.05982 0.06419 0.07368 0.08602 0.09462 0.10365 0.11445 0.11531 0.12105 0.13145 0.14150 0.14286 0.14496 0.14611 0.15245 0.15436 0.15600 0.16383 0.16529 0.17307 0.18408 0.18727 0.19319 0.19744 0.20523 0.20911 0.21149 0.21412 0.21977 0.22652 0.23282 0.23714 0.24474 0.24679 0.24990 0.26005 0.26159 0.26685 0.27082 0.27659 0.27778 0.28150 0.28352 0.28960 0.29138 0.29457 0.30178 0.30868 0.31613 0.31952 0.32284 0.32666 0.33169 0.33929 0.34324 0.34501 0.35433 0.35682 0.35875 0.36574 0.36826 0.37252 0.37900 0.37945 0.38043 0.38606 0.39601 0.40002 0.40637 0.40792 0.41191 0.41445 0.42039 0.42709 0.43204 0.43418 0.43890 0.44785 0.47168 0.47415 0.48039 0.48553 0.49180 0.50074 0.50142 0.50995 0.52047 0.52622 0.52967 0.54079 0.55265 0.56017 0.57414 0.57982 0.58354 0.59806 0.60947 0.60994 0.62428 0.62833 0.64423 0.65452 0.66008 0.67052 0.67265 0.69342 0.70103 0.70646 0.72429 0.73010 0.74055 0.74922 0.75535 0.75935 0.76690 0.78235 0.78576 0.79219 0.81099 0.81500 0.82047 0.82682 0.83788 0.84553 0.85651 0.87575 0.88725 0.90025 0.90382 0.92435 0.94671 0.96256 0.97203 0.97960 0.99313 1.00677 1.01530 1.02750 1.02809 1.03361 1.04058 1.04946 1.06137 1.06673 1.07958 1.09169 1.09804 1.11215 1.11469 1.13444 1.13954 1.15170 1.15997 1.16994 1.19021 1.19525 1.20520 1.21195 1.22538 1.24316 1.25332 1.28037 1.28474 1.34715 1.36778 1.41143 1.43527 1.45426 1.56963 1.65960 1.70440 1.71698 1.73404 1.75730 1.77601 1.82166 22.20891 22.39272 22.45149 22.48707 22.49002 22.51541 22.54944 22.58149 22.58717 22.62199 22.64104 22.65247 22.67064 22.69736 22.71280 22.72358 22.74186 22.76541 22.77106 22.79058 22.80311 41.44252 41.49226 41.52601 41.53492 41.53585 41.53861 41.56342 41.57105 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 O O O O O O O O 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 -0.403761 -0.322211 -0.186138 -0.388448 -0.372168 -0.242793 -0.412566 -0.342652 -0.011366 0.082936 0.346503 0.591339 0.019892 -0.712739 0.265895 0.182955 0.351833 0.030029 -0.312183 -0.678306 0.002446 0.094545 0.209677 -0.578631 -0.768426 0.376215 -0.596511 0.157885 -0.535658 0.299846 0.283715 0.319786 0.258456 0.251023 0.255285 0.239257 0.387402 0.394494 0.360190 0.393708 0.225735 0.225634 0.257877 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 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.016360 -0.322211 -0.186138 0.006045 -0.011978 -0.242793 -0.018858 -0.342652 -0.011366 0.082936 0.346503 0.591339 0.019892 -0.412892 0.265895 0.182955 0.351833 0.030029 -0.312183 -0.394591 0.002446 0.094545 0.209677 -0.258845 -0.003662 0.376215 -0.357254 0.157885 0.173587 0.00000 -2.21151791e+00 1.53437854e+00 -2.21080083e-02 6.55281737e+02 -1.25319214e+01 2.85975533e+02 -6.50546330e-01 -9.29658377e-01 1.05698685e+02 -8.0260 -0.9308 -0.0008 -0.0006 -0.0003 2.5107 21.7107 32.9623 49.0098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7100 32.8980 49.0089 62.1449 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