Gaussian 09 GINC-KIMIK2123 CBGUSER 000079885 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,5,4,2,3,1/E:(1,2,3)(4,5,6,7)(10,11)/rA:34ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s4;s4;s4;s2;s2;s3;s3;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11712.inp" -scrdir="/scratch/" chk=000079885.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000079885 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 5 9 10 5 11 12 6 7 8 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.4223 1.4441 1.4878 1.4645 1.4626 1.4932 1.4664 1.4689 1.5281 1.5271 1.5279 1.0945 1.0968 1.0994 1.0915 1.096 1.0961 1.0948 1.0905 1.0981 1.0939 1.0888 1.1002 1.0938 1.0957 1.0958 1.0959 1.0962 1.0958 1.0955 1.0989 1.094 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 9 5 5 11 1 1 1 6 6 7 1 1 1 2 2 3 4 4 4 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 2 2 2 23 23 24 2 2 2 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 9 10 10 11 12 12 6 7 8 7 8 8 2 3 13 3 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 113.3384 112.8321 111.7687 110.2614 111.62 111.603 108.9698 108.5515 107.5306 108.5643 110.6045 110.8901 110.5928 111.0712 111.6415 110.4651 110.9246 103.7036 108.7309 112.3055 108.329 117.1623 105.0903 109.4297 103.4594 110.7233 110.7569 111.941 106.3724 108.4436 108.4041 114.185 109.4497 112.1877 103.7635 110.222 106.4093 112.9299 109.0584 114.6285 101.1126 113.5509 104.1396 110.7306 112.2545 110.7274 108.3071 106.2094 108.3843 109.859 110.3352 113.9006 106.3528 107.7899 108.2958 106.7789 114.4827 116.7399 102.1568 104.788 110.2618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 7 8 2 3 13 1 3 13 1 3 13 23 24 25 23 24 25 26 27 28 26 27 28 1 2 13 1 2 13 29 30 31 29 30 31 32 33 34 32 33 34 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 30.0014 149.6904 -90.6274 -178.2991 57.3246 -63.7946 -60.8418 63.9397 -179.5023 64.0987 -171.1197 -54.5617 -89.4137 159.0215 42.7457 144.8293 33.2645 -83.0112 55.2997 -65.8825 172.8387 -178.3443 60.4735 -60.8053 -178.822 56.7195 -56.7 58.9676 -65.4909 -178.9104 174.1188 57.1754 -64.8587 -62.1695 -179.1129 58.8529 -148.6543 99.0751 -31.8832 87.624 -24.6466 -155.6049 54.7521 170.3683 -73.172 -62.9976 52.6187 169.0784 173.9306 -70.4532 46.0065 59.4155 -58.3392 -179.4484 177.7889 60.0342 -61.075 -58.9669 -176.7216 62.1693 85.4555 -158.7477 -40.8708 -33.7153 82.0815 -160.0415 -156.7939 -40.9971 76.8798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 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 34 34 34 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= 6786 NPrTT= 33214 LenC2= 6598 LenP2D= 22425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.37D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00141 0.00297 0.00302 0.00445 0.00460 0.00626 0.00720 0.00828 0.00898 0.01429 0.01898 0.02444 0.04714 0.05244 0.05394 0.05475 0.05633 0.05667 0.05697 0.06019 0.06600 0.06884 0.07020 0.07057 0.07086 0.07281 0.07467 0.07501 0.07562 0.07593 0.08394 0.09528 0.13060 0.14153 0.15268 0.15526 0.15574 0.15703 0.15880 0.15946 0.15958 0.15995 0.16003 0.16006 0.16031 0.16048 0.16075 0.16088 0.16198 0.16267 0.16329 0.16476 0.16695 0.16786 0.17273 0.19308 0.19771 0.21107 0.21966 0.22810 0.25485 0.29276 0.29741 0.29892 0.31103 0.33109 0.33285 0.33591 0.33775 0.33856 0.33899 0.33982 0.34087 0.34123 0.34142 0.34154 0.34174 0.34194 0.34262 0.34314 0.34391 0.34511 0.34534 0.34643 0.34661 0.34795 0.35081 0.35561 0.35922 0.36260 0.36541 0.37792 0.40367 0.50351 0.56917 RFO step: Lambda=-4.35097108D-08. 1 2 3 0.00151670 0.00000126 0.00000000 0.00000106 0.00000007 0.00000007 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 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 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 2.84093 2.80872 2.77916 2.79315 2.79026 2.76639 2.77162 2.77384 2.92682 2.91200 2.92017 2.10178 2.08689 2.08882 2.08848 2.08607 2.08657 2.08861 2.08493 2.09110 2.08672 2.08065 2.08934 2.10357 2.08934 2.10697 2.08933 2.09250 2.09019 2.10652 2.09587 2.10944 2.08121 2.07678 2.03080 1.98194 1.96536 2.00782 2.11351 2.01879 1.92551 1.78798 1.94196 1.92522 1.93945 1.93860 1.90056 1.91723 1.91555 2.01464 1.83912 1.87377 1.92109 1.91880 1.95921 1.89252 1.89648 1.87400 1.92038 1.92806 1.93041 1.88838 1.89662 1.89912 1.93631 1.92265 1.92947 1.90359 1.87807 1.89258 1.92064 1.89907 1.97379 1.88246 1.89340 1.89220 1.91476 1.97461 1.90965 1.88677 1.88436 1.89144 1.91252 1.91768 1.98174 1.88835 1.88983 1.87114 1.91763 1.98688 1.89922 1.86999 1.89465 1.89341 1.07892 3.12853 -1.08207 -2.48365 1.57760 -0.47871 -1.07246 1.09287 -3.12641 1.25160 -2.86625 -0.80235 -0.92367 -2.98274 1.19681 3.02797 0.96891 -1.13473 0.84743 -1.26089 2.91165 -3.08087 1.09399 -1.01666 -3.06030 1.06630 -0.97821 0.65468 -1.50190 2.73677 2.78005 0.70748 -1.38770 -0.90301 -2.97557 1.21243 -2.51609 1.66997 -0.44391 1.20225 -0.89487 -3.00875 0.84767 2.93131 -1.26713 -1.11516 0.96847 3.05322 3.01011 -1.18944 0.89531 1.00748 -1.07639 3.10308 3.05730 0.97343 -1.13029 -1.06748 3.13184 1.02812 0.99173 3.10135 -1.09040 -1.16131 0.94831 3.03975 2.97162 -1.20195 0.88948 0.00000 -0.00003 0.00004 0.00003 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 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 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00004 0.00011 0.00013 0.00006 -0.00003 0.00004 0.00000 -0.00007 -0.00004 0.00005 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00005 -0.00014 0.00000 -0.00003 0.00002 -0.00002 -0.00005 0.00010 0.00002 0.00013 -0.00013 -0.00006 -0.00001 0.00000 0.00006 0.00009 -0.00009 -0.00006 0.00013 0.00010 -0.00029 -0.00005 0.00000 0.00012 0.00006 -0.00010 0.00008 0.00000 -0.00002 -0.00002 0.00014 -0.00008 0.00008 -0.00016 0.00001 0.00002 0.00000 0.00003 -0.00008 0.00002 -0.00001 0.00005 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00007 0.00004 -0.00002 0.00005 0.00000 -0.00003 0.00001 -0.00002 0.00057 0.00076 0.00076 -0.00057 -0.00068 -0.00065 0.00030 0.00036 0.00028 0.00009 0.00016 0.00008 -0.00033 -0.00037 -0.00040 -0.00007 -0.00010 -0.00014 0.00073 0.00070 0.00070 0.00052 0.00049 0.00049 0.00050 0.00044 0.00054 0.00055 0.00050 0.00059 0.00050 0.00056 0.00054 0.00047 0.00052 0.00051 -0.00027 -0.00026 -0.00027 -0.00022 -0.00020 -0.00022 0.00168 0.00175 0.00178 0.00150 0.00158 0.00161 0.00157 0.00165 0.00168 0.00147 0.00150 0.00154 0.00152 0.00155 0.00159 0.00142 0.00145 0.00148 0.00113 0.00096 0.00098 0.00128 0.00110 0.00112 0.00123 0.00106 0.00108 -0.00002 -0.00010 0.00009 0.00000 0.00001 -0.00006 -0.00004 -0.00003 0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00012 -0.00010 0.00000 0.00000 0.00001 0.00006 0.00008 -0.00016 -0.00001 0.00009 0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00001 0.00007 0.00003 0.00005 -0.00003 -0.00003 -0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00014 -0.00011 0.00004 -0.00006 -0.00004 0.00003 -0.00003 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00005 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00004 0.00002 0.00000 -0.00004 0.00094 0.00089 0.00093 0.00018 0.00029 0.00020 0.00012 0.00006 0.00010 0.00001 -0.00005 0.00000 0.00059 0.00057 0.00057 0.00070 0.00068 0.00068 0.00033 0.00033 0.00029 0.00017 0.00018 0.00013 -0.00004 0.00002 0.00001 -0.00034 -0.00028 -0.00029 0.00004 0.00003 0.00003 0.00032 0.00030 0.00031 -0.00016 -0.00017 -0.00014 -0.00044 -0.00045 -0.00042 0.00009 0.00011 0.00012 0.00018 0.00019 0.00021 0.00012 0.00014 0.00016 0.00024 0.00022 0.00026 0.00007 0.00005 0.00008 0.00015 0.00013 0.00016 0.00034 0.00028 0.00028 0.00045 0.00039 0.00038 0.00038 0.00032 0.00032 0.00004 -0.00014 0.00021 0.00013 0.00007 -0.00010 0.00000 -0.00003 -0.00006 -0.00005 0.00003 0.00006 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00003 -0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00009 -0.00015 -0.00014 0.00000 -0.00002 0.00008 0.00006 -0.00021 0.00009 0.00010 0.00016 -0.00008 -0.00005 -0.00001 0.00001 0.00006 0.00000 -0.00008 0.00002 0.00016 0.00015 -0.00032 -0.00008 -0.00003 0.00012 0.00010 -0.00011 0.00007 0.00000 -0.00002 -0.00003 0.00027 -0.00019 0.00012 -0.00023 -0.00003 0.00005 -0.00003 0.00004 -0.00006 0.00004 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00005 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00005 0.00002 -0.00002 0.00003 0.00004 -0.00001 0.00001 -0.00005 0.00151 0.00165 0.00169 -0.00039 -0.00039 -0.00045 0.00041 0.00041 0.00038 0.00010 0.00010 0.00007 0.00026 0.00020 0.00017 0.00063 0.00057 0.00054 0.00106 0.00104 0.00099 0.00069 0.00067 0.00062 0.00046 0.00046 0.00054 0.00021 0.00021 0.00030 0.00054 0.00058 0.00058 0.00079 0.00083 0.00082 -0.00043 -0.00043 -0.00041 -0.00066 -0.00066 -0.00064 0.00176 0.00186 0.00191 0.00168 0.00178 0.00182 0.00169 0.00179 0.00183 0.00171 0.00172 0.00179 0.00159 0.00160 0.00167 0.00156 0.00157 0.00164 0.00147 0.00124 0.00126 0.00172 0.00149 0.00151 0.00162 0.00139 0.00140 2.84097 2.80858 2.77936 2.79328 2.79034 2.76630 2.77162 2.77381 2.92676 2.91195 2.92021 2.10184 2.08689 2.08884 2.08847 2.08608 2.08655 2.08861 2.08492 2.09109 2.08671 2.08064 2.08932 2.10354 2.08934 2.10694 2.08932 2.09247 2.09021 2.10650 2.09587 2.10943 2.08121 2.07669 2.03065 1.98181 1.96536 2.00781 2.11359 2.01885 1.92530 1.78807 1.94206 1.92538 1.93937 1.93854 1.90055 1.91723 1.91561 2.01465 1.83904 1.87378 1.92125 1.91895 1.95889 1.89244 1.89645 1.87412 1.92049 1.92795 1.93048 1.88837 1.89659 1.89908 1.93659 1.92246 1.92959 1.90336 1.87804 1.89263 1.92061 1.89911 1.97373 1.88250 1.89339 1.89223 1.91475 1.97460 1.90964 1.88681 1.88431 1.89149 1.91249 1.91766 1.98173 1.88834 1.88988 1.87116 1.91761 1.98691 1.89926 1.86998 1.89466 1.89336 1.08043 3.13018 -1.08038 -2.48403 1.57721 -0.47916 -1.07205 1.09329 -3.12603 1.25170 -2.86615 -0.80228 -0.92341 -2.98253 1.19699 3.02860 0.96948 -1.13418 0.84849 -1.25985 2.91264 -3.08018 1.09466 -1.01604 -3.05984 1.06677 -0.97767 0.65489 -1.50169 2.73706 2.78059 0.70807 -1.38712 -0.90222 -2.97474 1.21326 -2.51653 1.66954 -0.44432 1.20159 -0.89553 -3.00938 0.84944 2.93317 -1.26522 -1.11348 0.97025 3.05505 3.01180 -1.18765 0.89714 1.00920 -1.07467 3.10487 3.05889 0.97503 -1.12862 -1.06591 3.13341 1.02976 0.99320 3.10259 -1.08914 -1.15959 0.94980 3.04125 2.97323 -1.20057 0.89089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000012 0.006038 0.001517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.635828e-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 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 5 9 10 5 11 12 6 7 8 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.5034 1.4863 1.4707 1.4781 1.4765 1.4639 1.4667 1.4679 1.5488 1.541 1.5453 1.1122 1.1043 1.1054 1.1052 1.1039 1.1042 1.1052 1.1033 1.1066 1.1042 1.101 1.1056 1.1132 1.1056 1.115 1.1056 1.1073 1.1061 1.1147 1.1091 1.1163 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 9 5 5 11 1 1 1 6 6 7 1 1 1 2 2 3 4 4 4 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 2 2 2 23 23 24 2 2 2 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 9 10 10 11 12 12 6 7 8 7 8 8 2 3 13 3 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 118.9909 116.3563 113.557 112.6071 115.0398 121.0953 115.6681 110.3236 102.4436 111.2662 110.3072 111.1224 111.0733 108.8941 109.849 109.7529 115.4306 105.3737 107.3589 110.0706 109.939 112.2544 108.4333 108.6601 107.3723 110.0298 110.4699 110.6046 108.196 108.6683 108.8113 110.9426 110.1598 110.5506 109.0675 107.6055 108.4371 110.0445 108.8084 113.0901 107.8572 108.4841 108.4148 109.7077 113.1371 109.4147 108.1042 107.9656 108.3715 109.5794 109.8748 113.5452 108.1945 108.2793 107.2085 109.872 113.8399 108.8173 107.1426 108.5554 108.4845 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 4 4 4 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 7 8 2 3 13 1 3 13 1 3 13 23 24 25 23 24 25 26 27 28 26 27 28 1 2 13 1 2 13 29 30 31 29 30 31 32 33 34 32 33 34 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 61.8175 179.2514 -61.9978 -142.3026 90.3898 -27.4279 -61.4474 62.6171 -179.1301 71.7114 -164.2241 -45.9713 -52.9225 -170.8982 68.5723 173.4902 55.5145 -65.015 48.5544 -72.2436 166.8252 -176.521 62.681 -58.2503 -175.342 61.0947 -56.0475 37.5106 -86.0527 156.8051 159.2849 40.5359 -79.5091 -51.7386 -170.4876 69.4674 -144.1615 95.6819 -25.4341 68.884 -51.2725 -172.3886 48.568 167.9515 -72.601 -63.8941 55.4894 174.9368 172.4664 -68.15 51.2974 57.7246 -61.6724 177.7935 175.1702 55.7732 -64.7609 -61.1619 179.441 58.907 56.8222 177.6944 -62.4751 -66.538 54.3342 174.1647 170.261 -68.8668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:6,7,8,9,10,11,12,5,4,2,3,1/E:(1,2,3)(4,5,6,7)(10,11)/rA:34ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s4;s4;s4;s2;s2;s3;s3;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417407 0.000000 2.430138 2.455640 0.000000 1.422321 3.704271 2.866945 0.000000 1.444077 1.487814 1.493221 2.394940 0.000000 2.396029 4.025079 2.896344 1.528068 2.585158 0.000000 2.379844 4.730924 4.361515 1.527134 3.638202 2.511884 0.000000 2.396109 4.427405 2.953044 1.527932 3.170602 2.516869 2.511594 0.000000 2.915026 1.464515 2.969507 4.243457 2.459549 4.945493 5.210538 4.590900 0.000000 2.925969 1.462605 3.755732 4.221200 2.442714 4.524870 4.856953 5.267944 2.401580 0.000000 3.728743 2.879050 1.466351 4.220015 2.448141 3.885688 5.701899 4.352210 3.514295 4.172440 0.000000 2.892115 2.966992 1.468915 3.415154 2.450008 3.953818 4.799534 2.965113 2.712247 4.351311 2.389197 0.000000 2.094909 2.045281 2.115989 2.699545 1.094540 2.305055 3.811496 3.745592 3.344277 2.557877 2.658817 3.385448 0.000000 2.648315 3.927551 3.398940 2.193207 2.690089 1.096792 2.813367 3.484850 5.064592 4.109710 4.185420 4.602838 2.034905 0.000000 3.330728 5.121514 3.832424 2.144802 3.675367 1.099368 2.671141 2.824832 5.996761 5.574510 4.779386 4.791308 3.373241 1.743385 0.000000 2.854449 3.974361 2.345091 2.247028 2.538424 1.091484 3.505038 2.768754 4.902696 4.733681 3.086389 3.544132 2.255067 1.786264 1.720040 0.000000 2.639509 4.943814 4.787683 2.172098 4.061020 3.470287 1.096041 2.756636 5.135981 5.043127 6.200070 4.924080 4.455585 3.806104 3.699737 4.373736 0.000000 2.631559 4.688071 4.761686 2.172565 3.754509 2.765999 1.096099 3.469974 5.350357 4.498808 5.978327 5.384219 3.706313 2.620008 3.003827 3.827390 1.754998 0.000000 3.349167 5.709264 5.020631 2.186390 4.496489 2.791523 1.094847 2.799947 6.216094 5.886835 6.332365 5.478853 4.572841 3.198482 2.494241 3.766487 1.777438 1.777044 0.000000 2.913374 4.490354 2.491402 2.211093 3.203105 2.648255 3.457806 1.090479 4.692724 5.541083 3.720687 2.535312 3.741519 3.692028 2.970262 2.449565 3.823559 4.326635 3.677112 0.000000 3.316346 5.482605 3.962974 2.158207 4.181609 2.940933 2.605719 1.098131 5.666920 6.232604 5.300919 3.989530 4.624015 3.932984 2.828571 3.298657 2.855528 3.660140 2.454120 1.721870 0.000000 2.551268 4.435240 3.278656 2.189406 3.451957 3.458618 2.924626 1.093876 4.252465 5.291671 4.705377 2.818769 4.251314 4.319065 3.869305 3.712254 2.750082 3.882394 3.369903 1.791744 1.755318 0.000000 3.659129 2.138381 2.979324 4.845757 2.989798 5.447000 5.976429 4.934516 1.088765 3.297652 3.224623 2.450186 3.874607 5.679454 6.479720 5.201856 5.929723 6.226289 6.915957 4.820640 6.020922 4.577738 0.000000 3.754426 2.099438 4.031217 5.147114 3.374906 5.866785 5.944799 5.592138 1.100245 2.451155 4.423046 3.780337 4.117912 5.856910 6.927485 5.889997 5.782221 5.956753 6.998201 5.767093 6.645673 5.189756 1.690476 0.000000 2.554523 2.162449 3.189542 3.813458 2.665448 4.816447 4.618083 4.029245 1.093759 2.903226 4.096588 2.675467 3.669556 5.057614 5.787118 4.932349 4.361213 4.875891 5.619315 4.318487 5.047982 3.503851 1.825748 1.730548 0.000000 3.265408 2.115277 4.007287 4.333339 2.667938 4.295229 4.923232 5.554856 3.363168 1.095725 4.282874 4.905736 2.305763 3.654517 5.292167 4.513209 5.311042 4.410031 5.865991 5.788317 6.448509 5.778360 4.162666 3.505542 3.876434 0.000000 2.677749 2.133983 4.179836 3.955315 2.773868 4.534470 4.287059 5.052101 2.688838 1.095776 4.893446 4.619994 3.014893 4.150252 5.509519 4.965412 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13227 0.85942 0.93354 0.91393 0.97060 1.24140 1.24745 0.14139 0.42385 0.40543 1.15941 0.83078 0.83237 0.75849 1.04485 0.97129 0.99988 0.23227 0.13414 0.13791 1.15945 0.83074 0.83853 0.73777 1.14145 0.94343 0.92397 0.33159 0.11457 0.05216 1.17444 0.81400 0.75565 0.37457 0.75357 0.87933 0.89394 -0.04711 -0.02899 0.00649 1.17452 0.81393 0.74818 0.54707 0.76817 0.80369 0.92154 -0.01802 0.06329 0.22102 1.17419 0.81418 0.72510 0.70493 0.93170 0.93284 0.87230 0.25765 0.26306 0.14404 1.17422 0.81421 0.72797 0.69375 0.89875 0.89836 0.93052 0.18677 0.18529 0.23664 1.17421 0.81420 0.72848 0.68936 0.92597 0.90588 0.90172 0.21189 0.19238 0.19572 1.17421 0.81422 0.73259 0.69888 0.93763 0.95725 0.81498 0.22321 0.19895 0.11448 1.17424 0.81428 0.73585 0.68173 0.95305 0.80638 0.94075 0.22359 0.10472 0.22106 1.17425 0.81430 0.73589 0.68272 0.87254 0.92317 0.90302 0.16801 0.18413 0.18755 1.17422 0.81419 0.73298 0.69133 0.94519 0.93869 0.82034 0.21511 0.25526 0.10470 0.52684 0.23663 0.51525 0.26818 0.51532 0.25923 0.51175 0.19806 0.51336 0.26003 0.51350 0.26358 0.51398 0.27861 0.51592 0.22463 0.51559 0.27390 0.51549 0.27060 0.52217 0.25295 0.51771 0.25979 0.51615 0.24897 0.51838 0.26470 0.51634 0.25506 0.51755 0.25939 0.51738 0.26062 0.51739 0.25915 0.51479 0.25650 0.52060 0.24165 0.52168 0.27142 0.51683 0.23285 -0.1514 0.2483 0.0310 0.2924 -76.0142 -76.5727 -75.3596 -0.0007 1.8296 -1.0573 -0.0320 -0.5905 0.6226 -0.0007 1.8296 -1.0573 6.6465 -3.8626 3.3963 -9.7982 -2.3268 -4.9113 -2.9222 -2.3038 3.2486 -1.1029 -1597.0864 -890.8929 -503.0188 12.1530 15.0515 3.8846 4.7134 -14.7623 7.0146 -406.8725 -359.8581 -233.4458 7.5900 -4.7196 -2.7141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:6,7,8,9,10,11,12,5,4,2,3,1/E:(1,2,3)(4,5,6,7)(10,11)/rA:34ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s4;s4;s4;s2;s2;s3;s3;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405750 0.000000 2.414483 2.480911 0.000000 1.503357 3.715261 3.317340 0.000000 1.486309 1.470668 1.463913 2.575877 0.000000 2.505254 4.009656 4.149179 1.548807 3.105295 0.000000 2.373398 4.687630 4.503621 1.540964 3.794566 2.535739 0.000000 2.516584 4.537173 3.213006 1.545289 3.123742 2.551797 2.544581 0.000000 2.958664 1.478071 3.079614 4.449212 2.505521 5.058419 5.063911 5.291638 0.000000 3.012816 1.476544 3.775815 4.020793 2.465518 3.809609 4.885147 5.134917 2.458205 0.000000 3.758734 3.033388 1.466676 4.598289 2.472181 5.151749 5.901188 4.360431 3.719702 4.272716 0.000000 2.860292 3.355108 1.467854 3.794256 2.552880 4.998873 4.585567 3.571138 3.328933 4.738539 2.484107 0.000000 2.136236 2.065712 2.086051 2.663419 1.112212 2.668294 4.094416 3.111637 3.407235 2.552145 2.675173 3.417866 0.000000 2.670256 3.796545 4.575079 2.189134 3.288207 1.104335 2.812397 3.505968 4.777424 3.246306 5.562690 5.424818 2.950786 0.000000 3.453205 5.113882 5.090158 2.188208 4.165238 1.105355 2.742447 2.864616 6.127619 4.857610 6.090651 5.854718 3.695628 1.792576 0.000000 2.892911 3.882261 3.896513 2.217368 2.946570 1.105174 3.512898 2.766209 5.144937 3.716265 4.628460 4.993827 2.156523 1.794982 1.781211 0.000000 2.576003 4.886949 4.441613 2.181384 4.004960 3.496078 1.103901 2.799334 4.990407 5.338216 5.898959 4.167001 4.539038 3.791741 3.781209 4.365970 0.000000 2.617489 4.607568 4.988697 2.187195 4.033693 2.750279 1.104166 3.506611 4.891029 4.544605 6.359206 5.134524 4.357216 2.573588 3.024111 3.799177 1.788581 0.000000 3.367572 5.683669 5.343335 2.189716 4.700119 2.826109 1.105243 2.790455 6.150436 5.797275 6.696212 5.446821 4.833210 3.244342 2.579837 3.814497 1.794777 1.796599 0.000000 2.760312 4.259248 2.650975 2.196353 2.795469 2.864002 3.502644 1.103298 5.173260 4.959023 3.534233 3.313682 2.590949 3.821494 3.337643 2.640587 3.759545 4.352087 3.838432 0.000000 3.472816 5.515145 4.266859 2.188843 4.124031 2.755074 2.867679 1.106562 6.335896 5.950712 5.309305 4.640360 3.931805 3.802178 2.625006 2.997644 3.270191 3.856974 2.670072 1.799838 0.000000 2.798999 4.876276 3.268291 2.192092 3.503206 3.511965 2.729292 1.104246 5.358499 5.680841 4.498480 3.150979 3.784435 4.353975 3.828993 3.817555 2.529987 3.762675 3.030317 1.781463 1.793525 0.000000 3.281172 2.124276 2.735657 4.760230 2.730336 5.587745 5.406596 5.318654 1.101031 3.405971 3.281732 2.646548 3.728460 5.493135 6.638996 5.623216 5.154243 5.419220 6.481344 5.126757 6.413128 5.207079 0.000000 3.982341 2.112077 4.011645 5.443071 3.426798 5.884916 6.036451 6.344389 1.105633 2.666107 4.377425 4.313841 4.173781 5.471766 6.962710 5.916391 6.006134 5.743192 7.119919 6.178883 7.371837 6.455421 1.783613 0.000000 2.761787 2.171253 3.602822 4.195321 2.896792 4.916133 4.477821 5.206393 1.113159 2.808717 4.536465 3.608262 3.847554 4.552223 5.910569 5.239835 4.333659 4.173936 5.579977 5.321927 6.205735 5.202059 1.796814 1.799755 0.000000 3.324995 2.122179 3.945085 4.002148 2.642527 3.436020 5.065376 5.002153 3.409579 1.105633 4.285672 5.135835 2.238285 2.954349 4.428002 3.090357 5.675848 4.824030 5.841944 4.709816 5.695260 5.722266 4.229294 3.665101 3.820850 0.000000 2.847167 2.171885 4.285698 3.720566 2.878825 3.501330 4.277885 5.062636 2.791666 1.114963 5.057802 5.062230 3.062249 2.722853 4.464559 3.718960 4.785731 3.737624 5.174555 5.124988 5.805843 5.592140 3.816700 3.089837 2.685144 1.797694 0.000000 4.035720 2.118465 4.554410 5.115310 3.399414 4.879812 5.908966 6.219352 2.696422 1.105627 4.833092 5.459893 3.516012 4.239688 5.903007 4.747489 6.313509 5.481462 6.839613 5.999828 7.051436 6.726041 3.670934 2.427686 3.157209 1.788557 1.800725 0.000000 4.499340 4.103201 2.113230 5.166881 3.387425 5.827330 6.440186 4.608150 4.667861 5.363514 1.107304 2.692175 3.556923 6.378462 6.668337 5.290278 6.343758 7.033990 7.150417 3.720408 5.482017 4.601580 4.069323 5.349281 5.426641 5.341201 6.108238 5.939883 0.000000 3.998692 3.146141 2.116031 4.652735 2.609032 4.871705 6.091117 4.463141 4.176652 4.082930 1.106082 3.419055 2.343254 5.278875 5.781601 4.152490 6.281547 6.511254 6.812104 3.528331 5.291789 4.849129 3.992096 4.744093 5.017232 3.824019 4.950224 4.642206 1.792873 0.000000 4.281025 2.979571 2.167942 5.352723 2.952753 5.896649 6.562234 5.310847 3.383994 4.253807 1.114724 2.887468 3.312805 6.142510 6.904734 5.416942 6.506884 6.890677 7.449724 4.568517 6.308691 5.392869 2.852437 3.815712 4.352354 4.434259 5.129017 4.576799 1.800842 1.787618 0.000000 3.653532 4.368441 2.119300 4.265315 3.397653 5.508308 5.047912 3.629600 4.431455 5.729067 2.827219 1.109087 4.072531 6.100231 6.241612 5.450420 4.567901 5.764877 5.757513 3.305416 4.582918 3.038207 3.700285 5.395092 4.701753 6.010524 6.063706 6.484778 2.587766 3.751939 3.392009 0.000000 3.605378 3.523220 2.173744 4.744947 3.165981 5.905522 5.437694 4.669123 3.110653 4.977191 2.761482 1.116267 4.111180 6.198068 6.822014 5.893615 4.948760 5.852797 6.368943 4.400899 5.746897 4.228210 2.155360 3.931256 3.494879 5.523646 5.369978 5.506888 2.973653 3.812460 2.727517 1.790517 0.000000 2.338837 3.456131 2.100091 3.235864 2.636260 4.610917 3.722582 3.228285 3.293481 4.684402 3.407317 1.101328 3.587382 4.981486 5.407391 4.847256 3.173215 4.250903 4.617964 3.323292 4.282565 2.692616 2.812999 4.360219 3.220009 5.170129 4.760549 5.479316 3.725992 4.210841 3.817067 1.794545 1.799588 0.000000 1.0881057 0.7079834 0.5625911 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= 164 164 164 164 164 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 6786 NPrTT= 33214 LenC2= 6564 LenP2D= 22084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.68D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -539.739881194812 -539.845415611885 -0.105534417073 -540.061635578986 -0.216219967101 -540.062484860864 -0.000849281878 -540.066700023711 -0.004215162847 -540.066793083445 -0.000093059734 -540.066801171633 -0.000008088188 -540.066728284563 0.000072887070 -540.066728673568 -0.000000389005 -540.066728678187 -0.000000004620 -540.066728740760 -0.000000062572 -540.066728742402 -0.000000001642 -540.066728742567 -0.000000000165 -540.066728742566 0.000000000001 -540.066728742562 0.000000000003 -540.066728743 15 5.381703330444e+02 -2.983345220081e+03 1.042355994700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884797. IVT= 101602 IEndB= 101602 NGot= 4160749568 MDV= 4069110752 LenX= 4069110752 LenY= 4069083415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.95817458e-02 9.76693969e-02 1.22079282e-02 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 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035026724 -0.020762730 -0.012983223 0.015051510 0.002587765 -0.003184275 -0.009154785 -0.021620308 -0.009005426 0.019711231 0.021072982 0.010747727 -0.038428922 0.005648636 0.002073857 0.032470771 0.004176130 0.019886454 -0.001629003 -0.008107446 -0.002165074 0.025453926 0.010975604 -0.002855709 -0.027036558 -0.019510886 -0.010040627 -0.001935519 -0.007596783 0.008466373 0.004941565 0.007329909 0.011709004 0.011207635 0.039487179 -0.010456410 0.002478525 0.002648079 0.006946205 -0.000933845 -0.005611951 0.002246042 0.008093524 -0.000802635 0.000434676 -0.008590078 0.001875217 -0.006494570 -0.000116560 -0.000182785 -0.006696556 -0.001426132 -0.003900819 0.005013924 0.004328849 0.003566538 0.001061785 -0.009080516 0.001086715 0.002675454 0.008770348 -0.001403375 -0.001576076 -0.002619332 -0.003014248 -0.004083080 0.003835712 0.009501719 -0.001870362 -0.002682690 -0.008534535 0.003133372 0.007598256 0.004284670 -0.004780964 0.003588711 0.000728087 0.006480967 0.006707820 -0.007648633 -0.004552585 -0.006085763 -0.000310034 -0.001891170 0.002138527 0.006878313 -0.002295221 0.000638258 -0.003536367 0.006143924 -0.008385557 -0.005577961 -0.002455693 0.006441736 0.007997657 -0.002514599 -0.010133549 -0.004754474 -0.000936853 -0.000191370 -0.006969229 0.003818709 0.039487179 0.011060706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -540.110690995257 -540.110757362581 -0.000066367324 -540.110872310656 -0.000114948075 -540.110872331912 -0.000000021257 -540.110872844653 -0.000000512740 -540.110872891194 -0.000000046542 -540.110872898046 -0.000000006852 -540.110872898350 -0.000000000304 -540.110872898437 -0.000000000087 -540.110872898440 -0.000000000003 -540.110872898 10 5.372870197002e+02 -2.928280481755e+03 1.015446658823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884797. IVT= 101602 IEndB= 101602 NGot= 4160749568 MDV= 4069110752 LenX= 4069110752 LenY= 4069083415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.740831 -13.979966 -13.977626 -9.984852 -9.952080 -9.902596 -9.902443 -9.899059 -9.898416 -9.881014 -9.875532 -9.872673 -0.918331 -0.832082 -0.800905 -0.710997 -0.637826 -0.626199 -0.623932 -0.614734 -0.609835 -0.553925 -0.509965 -0.482261 -0.437129 -0.432007 -0.425807 -0.390348 -0.387365 -0.385634 -0.380445 -0.369066 -0.362438 -0.343473 -0.339880 -0.335557 -0.333071 -0.326264 -0.321855 -0.319492 -0.314160 -0.310972 -0.308023 -0.293145 -0.292395 -0.243435 -0.204110 -0.160304 -0.149522 0.062098 0.080498 0.088028 0.101009 0.104585 0.110002 0.112095 0.117193 0.125221 0.127400 0.130241 0.136955 0.141972 0.151550 0.162257 0.164769 0.169346 0.177896 0.178719 0.179222 0.186051 0.200199 0.203112 0.205236 0.208940 0.217835 0.219756 0.224244 0.228635 0.237362 0.239619 0.253586 0.257528 0.266363 0.271294 0.286360 0.292084 0.297016 0.306770 0.320453 0.322534 0.336654 0.338102 0.367705 0.371316 0.378935 0.382153 0.385156 0.400805 0.405372 0.414601 0.427468 0.440226 0.481153 0.485461 0.493357 0.501808 0.524952 0.568231 0.595625 0.643017 0.677029 0.711237 0.715554 0.733813 0.832297 0.861266 0.868814 0.890953 0.901804 0.919464 0.952646 0.954914 0.970722 0.979297 1.018470 1.035917 1.046600 1.058082 1.063681 1.078021 1.086307 1.095912 1.104743 1.121613 1.132461 1.148059 1.150471 1.154011 1.161899 1.173169 1.204513 1.223543 1.253821 1.266992 1.287293 1.304092 1.319725 1.322576 1.393026 1.521124 1.555659 1.800980 22.461190 22.517872 22.556344 22.602125 22.614705 22.625601 22.643920 22.651460 22.663628 31.538785 31.566880 41.589054 29.117366 22.048557 22.048604 15.962068 15.962860 15.957727 15.958303 15.958060 15.957420 15.955886 15.955740 15.955905 2.264736 1.943717 1.842890 1.545145 1.444488 1.479348 1.485941 1.362320 1.389545 1.527686 1.615693 1.425398 1.188871 1.273046 1.287683 1.090971 1.061314 1.173663 1.106775 1.131936 1.118369 1.102633 1.054846 1.028959 1.114642 1.234690 1.216781 1.238459 1.132608 1.154733 1.279834 1.336849 1.272391 2.061154 2.269000 1.780105 1.767797 1.557730 1.669841 1.204500 1.129592 1.187831 1.198911 1.426452 1.342791 1.097321 1.233302 1.207481 1.222496 1.293520 1.279181 1.228539 0.996810 1.016097 1.206246 0.971660 1.164446 1.161005 1.324996 1.242532 1.189101 1.358538 1.484357 1.279454 1.503526 1.448657 1.524644 1.387210 1.486373 1.699149 1.659387 1.525951 1.623622 1.245233 1.510263 1.231791 1.281488 1.401401 1.201821 1.169181 2.283706 1.547192 2.426168 2.094306 2.269275 2.104279 2.700523 2.974928 2.376270 2.083903 1.660713 1.867609 1.985099 1.820360 1.889990 1.854982 1.908311 2.363080 2.275067 2.432192 2.412141 2.334661 2.880119 2.889936 3.005678 2.553476 2.834538 3.029503 2.956289 2.975041 3.065030 2.808207 2.818567 2.742156 2.715797 2.682288 2.732516 2.663112 2.632591 2.666354 2.663456 2.668892 2.642263 2.624969 2.672346 2.689001 2.711540 2.736886 2.724835 2.755739 2.795780 2.662395 2.777181 2.759829 2.957586 2.900995 2.959249 4.060980 4.117606 5.268378 57.399754 57.399702 57.388031 57.393548 57.395806 57.398229 57.395851 57.397712 57.381563 80.074262 80.070142 105.843965 5.372870197002D+02 PT5350.700S 2017-06-12T04:14:38.000+02:00 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 O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.269285 -0.101394 -0.073655 0.424108 -0.043378 -0.819983 -0.746488 -0.739807 -0.666400 -0.655652 -0.645566 -0.692004 0.236524 0.216569 0.225455 0.290189 0.226605 0.222919 0.207413 0.259446 0.210511 0.213910 0.224875 0.222499 0.234877 0.216914 0.228605 0.223056 0.221997 0.223458 0.228719 0.237749 0.206896 0.250318 0.00000 -9.90260 -9.90244 -9.89906 -9.89842 -9.88101 -9.87553 -9.87267 -0.91833 -0.83208 -0.80090 -0.71100 -0.63783 -0.62620 -0.62393 -0.61473 -0.60984 -0.55393 -0.50997 -0.48226 -0.43713 -0.43201 -0.42581 -0.39035 -0.38736 -0.38563 -0.38044 -0.36907 -0.36244 -0.34347 -0.33988 -0.33556 -0.33307 -0.32626 -0.32186 -0.31949 -0.31416 -0.31097 -0.30802 -0.29314 -0.29239 -0.24343 -0.20411 -0.16030 -0.14952 0.06210 0.08050 0.08803 0.10101 0.10458 0.11000 0.11210 0.11719 0.12522 0.12740 0.13024 0.13695 0.14197 0.15155 0.16226 0.16477 0.16935 0.17790 0.17872 0.17922 0.18605 0.20020 0.20311 0.20524 0.20894 0.21784 0.21976 0.22424 0.22864 0.23736 0.23962 0.25359 0.25753 0.26636 0.27129 0.28636 0.29208 0.29702 0.30677 0.32045 0.32253 0.33665 0.33810 0.36771 0.37132 0.37894 0.38215 0.38516 0.40080 0.40537 0.41460 0.42747 0.44023 0.48115 0.48546 0.49336 0.50181 0.52495 0.56823 0.59563 0.64302 0.67703 0.71124 0.71555 0.73381 0.83230 0.86127 0.86881 0.89095 0.90180 0.91946 0.95265 0.95491 0.97072 0.97930 1.01847 1.03592 1.04660 1.05808 1.06368 1.07802 1.08631 1.09591 1.10474 1.12161 1.13246 1.14806 1.15047 1.15401 1.16190 1.17317 1.20451 1.22354 1.25382 1.26699 1.28729 1.30409 1.31972 1.32258 1.39303 1.52112 1.55566 1.80098 22.46119 22.51787 22.55634 22.60213 22.61471 22.62560 22.64392 22.65146 22.66363 31.53878 31.56688 41.58905 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 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2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13241 0.85934 0.93960 0.93122 0.93657 1.26849 1.19918 0.17498 0.46408 0.41172 1.15937 0.83093 0.83080 0.71313 1.07663 0.97650 0.97206 0.26587 0.14091 0.11988 1.15920 0.83114 0.81367 0.69986 1.14774 0.98152 0.93721 0.31957 0.15527 0.06254 1.17458 0.81398 0.75321 0.42883 0.70092 0.89153 0.87470 -0.00986 0.01104 0.01348 1.17457 0.81400 0.75178 0.53876 0.77132 0.80180 0.90596 0.03412 0.02815 0.18927 1.17425 0.81426 0.72637 0.69267 0.91772 0.91432 0.87736 0.23240 0.21950 0.15050 1.17426 0.81423 0.72728 0.69487 0.90081 0.91155 0.89581 0.19204 0.21144 0.18940 1.17425 0.81428 0.72702 0.69141 0.91876 0.86671 0.92672 0.19460 0.13244 0.24420 1.17427 0.81431 0.73292 0.69750 0.91404 0.94113 0.82653 0.19829 0.21214 0.11782 1.17429 0.81433 0.73482 0.68184 0.94035 0.84764 0.88787 0.21743 0.13929 0.16903 1.17429 0.81439 0.73470 0.68360 0.87281 0.90081 0.90218 0.16886 0.17524 0.18139 1.17427 0.81437 0.73099 0.69344 0.94242 0.94568 0.79112 0.21430 0.23397 0.09486 0.52081 0.27155 0.50978 0.25939 0.50954 0.27413 0.51226 0.27918 0.50982 0.26540 0.50995 0.26635 0.50990 0.29373 0.50875 0.24121 0.50961 0.29021 0.51126 0.27424 0.51603 0.25227 0.51335 0.27539 0.50915 0.27027 0.51393 0.27531 0.50905 0.28209 0.51310 0.26890 0.51306 0.27703 0.51311 0.26956 0.51023 0.27525 0.51329 0.27251 0.51319 0.29878 0.50801 0.23559 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 O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.317596 -0.086076 -0.107712 0.347600 -0.009730 -0.719362 -0.711684 -0.690384 -0.628950 -0.606898 -0.608269 -0.635416 0.207648 0.230828 0.216333 0.208567 0.224778 0.223697 0.196368 0.250035 0.200183 0.214504 0.231697 0.211253 0.220581 0.210761 0.208858 0.217998 0.209916 0.217334 0.214512 0.214199 0.188033 0.256392 0.00000 1.85606231e-01 3.03767456e-03 2.05421878e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4718 0.0077 0.5221 0.7037 -75.1408 -76.0483 -76.0123 0.1327 1.7747 -1.3252 0.5930 -0.3145 -0.2785 0.1327 1.7747 -1.3252 15.4238 -13.3590 9.6474 -7.0176 -7.6597 -0.7268 0.3662 -1.2230 3.2029 -0.3163 -1679.3719 -983.1003 -558.1291 63.3966 13.0891 45.0757 69.4084 -18.7412 75.7882 -442.6575 -384.5997 -259.8628 23.3147 -9.6278 19.4095 0 -540.1108729 4.324E-9 1.509E-5 0.4408737,-0.2338118,-0.2070619,0.0986562,1.319421,-0.9852276 C01 [X(C9H22N2O1)] 0.1856062 0.0030377 0.2054219 @ -0.000045533 -0.000015337 0.000008824 -0.000048954 -0.000009949 0.000024691 0.000004008 -0.000032134 -0.000011436 0.000032662 0.000001838 -0.000009153 0.000069461 0.000053762 -0.000016802 -0.000022938 0.000005010 -0.000004899 -0.000001895 -0.000001309 0.000008339 -0.000026120 -0.000010651 -0.000016520 -0.000014158 0.000000167 -0.000027194 0.000015916 -0.000030994 0.000010409 0.000010038 0.000006703 -0.000003098 0.000001741 0.000000314 0.000006883 0.000004392 -0.000005742 0.000015186 0.000010467 0.000000446 0.000010358 0.000008416 -0.000007592 0.000003590 -0.000011038 0.000007910 -0.000012026 -0.000001328 -0.000004301 -0.000004660 0.000001010 0.000005439 0.000003921 0.000003201 -0.000009179 -0.000003207 0.000018272 0.000014060 0.000000265 -0.000008434 -0.000005024 0.000003144 -0.000002440 0.000001421 -0.000004730 0.000003418 0.000004992 0.000001843 0.000003210 0.000004780 -0.000001162 -0.000005476 -0.000000029 0.000012769 -0.000005310 0.000007998 0.000004222 -0.000005433 0.000018256 0.000010335 -0.000002158 0.000008365 0.000008792 0.000000967 -0.000002812 -0.000007544 0.000005115 0.000006539 -0.000002545 0.000003378 0.000003225 0.000000326 0.000000353 -0.000001629 -0.000003329 0.000006005 -0.000012260 -0.000001857 -0.000000817 -0.000002280 -0.000003734 152.10909999999996 AuxInfo=1/0/N:6,7,8,9,10,11,12,5,4,2,3,1/E:(1,2,3)(4,5,6,7)(10,11)/rA:34ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s4;s4;s4;s2;s2;s3;s3;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000079885 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,5,4,2,3,1/E:(1,2,3)(4,5,6,7)(10,11)/rA:34ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s4;s4;s4;s2;s2;s3;s3;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27625.inp" -scrdir="/scratch/" chk=000079885-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000079885 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000060 0.107055 0.029695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.779154e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.4359120487 164 376 164 49 49 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 34 34 34 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 0 152.10909999999996 AuxInfo=1/0/N:6,7,8,9,10,11,12,5,4,2,3,1/E:(1,2,3)(4,5,6,7)(10,11)/rA:34ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s4;s4;s4;s2;s2;s3;s3;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405750 0.000000 2.414483 2.480911 0.000000 1.503357 3.715261 3.317340 0.000000 1.486309 1.470667 1.463913 2.575877 0.000000 2.505254 4.009656 4.149179 1.548807 3.105295 0.000000 2.373398 4.687630 4.503621 1.540964 3.794566 2.535739 0.000000 2.516584 4.537173 3.213006 1.545288 3.123742 2.551796 2.544580 0.000000 2.958664 1.478072 3.079615 4.449213 2.505522 5.058420 5.063911 5.291638 0.000000 3.012816 1.476544 3.775816 4.020794 2.465519 3.809609 4.885147 5.134917 2.458206 0.000000 3.758734 3.033388 1.466676 4.598290 2.472181 5.151749 5.901188 4.360431 3.719703 4.272717 0.000000 2.860292 3.355108 1.467854 3.794256 2.552880 4.998873 4.585567 3.571138 3.328934 4.738539 2.484107 0.000000 2.136235 2.065712 2.086051 2.663419 1.112212 2.668293 4.094415 3.111636 3.407236 2.552146 2.675173 3.417865 0.000000 2.670255 3.796544 4.575079 2.189134 3.288207 1.104336 2.812397 3.505968 4.777424 3.246306 5.562690 5.424818 2.950785 0.000000 3.453205 5.113881 5.090158 2.188208 4.165238 1.105355 2.742447 2.864615 6.127619 4.857610 6.090651 5.854718 3.695627 1.792576 0.000000 2.892911 3.882260 3.896513 2.217369 2.946570 1.105174 3.512899 2.766208 5.144937 3.716266 4.628459 4.993828 2.156523 1.794983 1.781212 0.000000 2.576003 4.886949 4.441613 2.181384 4.004960 3.496078 1.103902 2.799334 4.990408 5.338217 5.898959 4.167001 4.539038 3.791741 3.781209 4.365971 0.000000 2.617489 4.607567 4.988697 2.187195 4.033692 2.750278 1.104166 3.506611 4.891029 4.544606 6.359206 5.134524 4.357216 2.573587 3.024110 3.799178 1.788582 0.000000 3.367573 5.683668 5.343336 2.189716 4.700119 2.826109 1.105242 2.790455 6.150436 5.797275 6.696212 5.446821 4.833210 3.244342 2.579837 3.814498 1.794777 1.796599 0.000000 2.760312 4.259248 2.650974 2.196354 2.795469 2.864002 3.502644 1.103299 5.173260 4.959023 3.534232 3.313682 2.590948 3.821494 3.337643 2.640587 3.759546 4.352087 3.838433 0.000000 3.472815 5.515145 4.266859 2.188842 4.124031 2.755073 2.867679 1.106561 6.335897 5.950712 5.309305 4.640360 3.931804 3.802178 2.625005 2.997644 3.270191 3.856974 2.670072 1.799838 0.000000 2.798999 4.876275 3.268290 2.192093 3.503206 3.511965 2.729292 1.104246 5.358500 5.680842 4.498480 3.150979 3.784434 4.353975 3.828993 3.817556 2.529987 3.762676 3.030318 1.781463 1.793525 0.000000 3.281172 2.124276 2.735657 4.760230 2.730336 5.587744 5.406596 5.318654 1.101031 3.405971 3.281733 2.646548 3.728460 5.493134 6.638995 5.623216 5.154243 5.419220 6.481344 5.126757 6.413127 5.207079 0.000000 3.982342 2.112078 4.011646 5.443072 3.426798 5.884917 6.036451 6.344389 1.105633 2.666107 4.377425 4.313841 4.173781 5.471766 6.962710 5.916391 6.006134 5.743192 7.119919 6.178883 7.371837 6.455422 1.783613 0.000000 2.761788 2.171253 3.602822 4.195322 2.896791 4.916133 4.477822 5.206393 1.113159 2.808718 4.536466 3.608262 3.847554 4.552223 5.910569 5.239835 4.333660 4.173937 5.579977 5.321927 6.205735 5.202060 1.796813 1.799755 0.000000 3.324995 2.122179 3.945085 4.002149 2.642528 3.436020 5.065376 5.002153 3.409579 1.105633 4.285672 5.135835 2.238286 2.954349 4.428002 3.090357 5.675848 4.824030 5.841944 4.709816 5.695259 5.722266 4.229294 3.665101 3.820850 0.000000 2.847167 2.171885 4.285699 3.720566 2.878826 3.501330 4.277885 5.062636 2.791666 1.114963 5.057802 5.062230 3.062249 2.722853 4.464558 3.718961 4.785732 3.737624 5.174555 5.124988 5.805843 5.592141 3.816700 3.089837 2.685144 1.797694 0.000000 4.035719 2.118464 4.554410 5.115310 3.399413 4.879812 5.908966 6.219351 2.696421 1.105626 4.833092 5.459893 3.516012 4.239687 5.903006 4.747489 6.313509 5.481462 6.839612 5.999828 7.051436 6.726041 3.670933 2.427686 3.157208 1.788557 1.800724 0.000000 4.499339 4.103201 2.113230 5.166881 3.387425 5.827329 6.440186 4.608150 4.667861 5.363514 1.107303 2.692174 3.556922 6.378461 6.668336 5.290277 6.343758 7.033989 7.150417 3.720408 5.482016 4.601579 4.069323 5.349281 5.426640 5.341200 6.108238 5.939882 0.000000 3.998691 3.146140 2.116031 4.652735 2.609032 4.871705 6.091117 4.463141 4.176651 4.082930 1.106081 3.419055 2.343254 5.278874 5.781600 4.152489 6.281547 6.511254 6.812104 3.528331 5.291789 4.849129 3.992096 4.744093 5.017232 3.824019 4.950224 4.642206 1.792873 0.000000 4.281025 2.979571 2.167942 5.352723 2.952753 5.896650 6.562234 5.310848 3.383994 4.253808 1.114724 2.887468 3.312805 6.142510 6.904734 5.416942 6.506885 6.890677 7.449724 4.568517 6.308691 5.392869 2.852437 3.815713 4.352354 4.434260 5.129017 4.576800 1.800841 1.787618 0.000000 3.653532 4.368441 2.119300 4.265316 3.397653 5.508308 5.047912 3.629601 4.431455 5.729068 2.827219 1.109087 4.072531 6.100231 6.241612 5.450421 4.567901 5.764877 5.757513 3.305416 4.582918 3.038207 3.700285 5.395093 4.701753 6.010524 6.063706 6.484778 2.587765 3.751939 3.392009 0.000000 3.605379 3.523220 2.173745 4.744947 3.165981 5.905522 5.437694 4.669124 3.110653 4.977192 2.761483 1.116267 4.111180 6.198068 6.822014 5.893615 4.948760 5.852797 6.368943 4.400899 5.746897 4.228210 2.155360 3.931256 3.494879 5.523646 5.369978 5.506888 2.973654 3.812460 2.727517 1.790517 0.000000 2.338837 3.456131 2.100092 3.235864 2.636260 4.610917 3.722582 3.228285 3.293481 4.684403 3.407318 1.101328 3.587382 4.981486 5.407391 4.847257 3.173215 4.250903 4.617964 3.323292 4.282565 2.692616 2.812999 4.360219 3.220009 5.170130 4.760550 5.479316 3.725991 4.210841 3.817068 1.794545 1.799588 0.000000 C9H22N2O 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 0 152.10909999999996 AuxInfo=1/0/N:6,7,8,9,10,11,12,5,4,2,3,1/E:(1,2,3)(4,5,6,7)(10,11)/rA:34ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s4;s4;s4;s2;s2;s3;s3;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0881056 0.7079834 0.5625911 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= 6786 NPrTT= 33214 LenC2= 6564 LenP2D= 22084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.68D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -539.797790216551 -539.895966087256 -0.098175870705 -540.102417929524 -0.206451842268 -540.103979390308 -0.001561460783 -540.110504554162 -0.006525163855 -540.110703239835 -0.000198685673 -540.110709462533 -0.000006222698 -540.110867561893 -0.000158099360 -540.110867772736 -0.000000210843 -540.110867791991 -0.000000019255 -540.110867837151 -0.000000045159 -540.110867838112 -0.000000000961 -540.110867838144 -0.000000000032 -540.110867838152 -0.000000000008 -540.110867838 14 5.372869965171e+02 -2.928280231883e+03 1.015446455479e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885077. IVT= 101882 IEndB= 101882 NGot= 4160749568 MDV= 4069110472 LenX= 4069110472 LenY= 4069083135 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93792985. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 5.63D-15 1.00D-09 XBig12= 1.07D+02 2.33D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.63D-15 1.00D-09 XBig12= 8.15D+00 3.95D-01. 102 vectors produced by pass 2 Test12= 5.63D-15 1.00D-09 XBig12= 1.49D-02 1.62D-02. 102 vectors produced by pass 3 Test12= 5.63D-15 1.00D-09 XBig12= 2.07D-06 1.40D-04. 39 vectors produced by pass 4 Test12= 5.63D-15 1.00D-09 XBig12= 9.18D-11 9.70D-07. 3 vectors produced by pass 5 Test12= 5.63D-15 1.00D-09 XBig12= 3.18D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 450 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.121 -0.126 119.931 -1.425 -1.551 104.750 188.901 -0.855 180.112 -2.262 -1.789 171.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1232.800S 2017-06-12T04:17:16.000+02:00 -18.74084 -13.97997 -13.97765 -9.98486 -9.95208 -9.90260 -9.90244 -9.89906 -9.89842 -9.88101 -9.87553 -9.87267 -0.91834 -0.83209 -0.80091 -0.71099 -0.63783 -0.62620 -0.62393 -0.61474 -0.60983 -0.55393 -0.50997 -0.48226 -0.43713 -0.43201 -0.42580 -0.39035 -0.38737 -0.38564 -0.38045 -0.36907 -0.36244 -0.34348 -0.33988 -0.33555 -0.33307 -0.32627 -0.32185 -0.31949 -0.31416 -0.31097 -0.30802 -0.29315 -0.29240 -0.24343 -0.20411 -0.16031 -0.14953 0.06211 0.08050 0.08804 0.10100 0.10458 0.10999 0.11209 0.11719 0.12522 0.12740 0.13024 0.13695 0.14198 0.15155 0.16227 0.16477 0.16933 0.17790 0.17873 0.17924 0.18605 0.20020 0.20310 0.20524 0.20894 0.21783 0.21977 0.22425 0.22863 0.23737 0.23961 0.25359 0.25753 0.26636 0.27129 0.28636 0.29210 0.29701 0.30677 0.32045 0.32254 0.33665 0.33809 0.36771 0.37132 0.37895 0.38215 0.38515 0.40081 0.40537 0.41460 0.42747 0.44023 0.48114 0.48548 0.49338 0.50180 0.52498 0.56824 0.59566 0.64299 0.67703 0.71119 0.71552 0.73379 0.83231 0.86127 0.86881 0.89095 0.90180 0.91945 0.95264 0.95491 0.97072 0.97929 1.01847 1.03592 1.04660 1.05808 1.06369 1.07803 1.08629 1.09591 1.10473 1.12162 1.13246 1.14805 1.15047 1.15401 1.16190 1.17317 1.20451 1.22355 1.25382 1.26700 1.28729 1.30410 1.31972 1.32257 1.39304 1.52112 1.55569 1.80101 22.46119 22.51787 22.55635 22.60213 22.61471 22.62560 22.64392 22.65146 22.66363 31.53877 31.56686 41.58905 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 O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.317656 -0.086162 -0.107996 0.347846 -0.009522 -0.719437 -0.711808 -0.690266 -0.628980 -0.606861 -0.608245 -0.635154 0.207681 0.230841 0.216312 0.208568 0.224796 0.223722 0.196391 0.249985 0.200139 0.214460 0.231657 0.211275 0.220558 0.210794 0.208848 0.217991 0.209906 0.217335 0.214499 0.214167 0.187986 0.256330 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.317656 -0.086162 -0.107996 0.347846 0.198159 -0.063716 -0.066899 -0.025682 0.034510 0.030772 0.033494 0.023330 0.00000 1.90308010e-01 2.95570448e-02 -1.98817144e-01 1.29120567e+02 -1.26183455e-01 1.19931008e+02 -1.42546595e+00 -1.55106010e+00 1.04749879e+02 -28.5513 -14.0422 -0.0008 -0.0006 -0.0004 11.0651 12.6476 57.1976 78.5180 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.1654 57.0480 78.4176 89.1150 132.8616 152.2788 164.7888 195.6712 200.8955 216.3581 221.2890 221.7685 229.8968 244.6654 266.1245 277.4948 294.3337 336.2499 349.3403 371.4382 381.7841 424.3448 451.9122 495.6872 536.3632 570.5188 744.1693 814.0427 846.7373 878.8519 891.9235 901.9879 918.4536 946.1287 1004.4864 1018.7772 1028.2172 1035.4665 1045.7960 1056.2243 1084.0489 1097.3282 1136.0711 1142.3059 1182.8114 1190.8449 1224.8841 1239.4138 1258.1341 1267.0044 1304.8675 1315.0902 1369.5744 1372.9701 1375.2809 1396.9389 1411.9173 1416.3645 1435.4552 1438.6640 1442.6787 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