Gaussian 09 GINC-KIMIK2027 CBGUSER 000020587 EM64L-G09RevD.01 25-Apr-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 166.11249999999995 0 1 AuxInfo=1/0/N:9,7,8,5,6,10,11,12,13,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)/rA:34OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s1s10;s2s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21426.inp" -scrdir="/scratch/" chk=000020587.chk nprocshared=4 mem=7GB #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 000020587 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 12 33 13 34 4 10 11 5 6 14 7 15 16 8 17 18 9 19 20 9 21 22 23 24 12 25 26 13 27 28 29 30 31 32 1.422 0.9725 1.422 0.9724 1.4616 1.4626 1.4628 1.5327 1.5327 1.0964 1.5278 1.0978 1.0945 1.5277 1.094 1.0979 1.526 1.096 1.0971 1.5262 1.0971 1.096 1.0958 1.097 1.5192 1.0945 1.0957 1.5193 1.0962 1.0952 1.091 1.0927 1.095 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 4 4 10 3 3 3 5 5 6 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 3 3 3 12 12 25 3 3 3 13 13 27 1 1 1 10 10 29 2 2 2 11 11 31 1 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 13 13 13 13 13 13 33 34 10 11 11 5 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 107.2487 107.6218 110.4877 110.4759 110.4329 109.8672 109.8673 112.2561 111.1309 104.7021 108.9315 111.3669 110.5552 112.4547 109.2546 105.3896 107.6088 111.3563 112.6975 110.464 105.4369 109.169 107.5022 111.6453 109.6721 109.5352 109.5714 109.3951 106.9042 111.6303 109.4954 109.6893 109.4102 109.5721 106.9276 111.6565 109.6797 109.388 109.6703 109.3823 106.9473 110.0044 113.2377 112.1822 110.5675 110.4991 100.0102 110.0004 114.5907 111.1879 111.5027 103.7532 105.1775 109.4532 104.6539 106.0848 114.0042 112.9319 109.096 109.4505 107.9336 104.8617 111.5461 114.1036 108.5774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 34 34 34 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 29 30 11 31 32 5 6 14 5 6 14 12 25 26 12 25 26 13 27 28 13 27 28 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 179.3465 -58.0859 57.2121 59.961 -178.4611 -62.8458 -179.9957 -57.4382 63.9353 57.5018 -179.9408 -58.5672 -58.5906 177.1324 64.8383 63.937 -60.3399 -172.634 -178.5939 54.8544 -64.2363 58.8715 -67.6803 173.2291 176.8793 55.2186 -65.084 55.0726 -66.5882 173.1093 -62.3795 175.9597 55.6571 -176.9063 64.8423 -55.4245 -55.0997 -173.351 66.3822 59.7482 -58.5031 -178.7699 -54.7662 -176.4079 66.5592 67.6471 -53.9946 -171.0274 -176.9802 61.3781 -55.6548 54.8159 -66.4916 176.4604 177.3497 56.0421 -61.0059 -67.4169 171.2755 54.2275 54.3642 176.1437 -66.8525 176.0641 -62.1565 54.8473 -67.0425 54.7369 171.7407 -54.389 -176.1738 66.8311 66.9681 -54.8168 -171.8119 -176.1011 62.114 -54.881 178.4675 61.6609 -63.5969 -55.7245 -172.5311 62.211 54.0606 -62.746 171.9962 178.4701 59.0953 -64.4013 -53.2602 -172.635 63.8684 59.4535 -59.9213 176.5821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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= 7260 NPrTT= 35847 LenC2= 6861 LenP2D= 23081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.14D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00290 0.00400 0.00554 0.00578 0.00637 0.00728 0.01110 0.01382 0.01421 0.01875 0.01978 0.02452 0.03706 0.03918 0.04060 0.04242 0.04334 0.04452 0.04764 0.04877 0.04949 0.05071 0.05364 0.05503 0.05606 0.05661 0.05759 0.05823 0.05885 0.06057 0.06145 0.06835 0.07951 0.08187 0.08230 0.08255 0.08383 0.08684 0.09291 0.09794 0.10157 0.11594 0.11799 0.12002 0.12169 0.12723 0.13396 0.13442 0.13826 0.14520 0.15974 0.16418 0.16705 0.17828 0.20874 0.21741 0.22167 0.23097 0.25507 0.26278 0.26721 0.28253 0.28834 0.29313 0.29391 0.29797 0.29927 0.31008 0.33037 0.33606 0.33879 0.33981 0.33996 0.34016 0.34054 0.34100 0.34122 0.34144 0.34162 0.34237 0.34276 0.34341 0.34511 0.34552 0.34648 0.34681 0.35387 0.36097 0.38922 0.40987 0.42029 0.46438 0.48905 0.52911 0.53375 RFO step: Lambda=-1.08957126D-05. 1 2 3 0.00245328 0.00000364 0.00000000 0.00002335 0.00002324 0.00002324 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 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 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 2.78224 1.87071 2.78549 1.87288 2.84340 2.80644 2.80800 2.93423 2.93243 2.12655 2.92424 2.09555 2.08853 2.92517 2.08996 2.09595 2.91651 2.09238 2.09839 2.91608 2.09829 2.09244 2.09248 2.09674 2.92268 2.08540 2.08183 2.91511 2.12752 2.08321 2.09950 2.10076 2.08251 2.09583 1.91610 1.89767 2.01266 1.97591 1.98547 1.93301 1.94003 1.92869 1.91270 1.86987 1.87741 1.96561 1.88298 1.93126 1.92070 1.89048 1.87064 1.96529 1.93237 1.88544 1.89118 1.91765 1.86964 1.95001 1.90709 1.90990 1.92994 1.90423 1.86045 1.95064 1.90926 1.90625 1.90388 1.93037 1.86120 1.92053 1.92887 1.90881 1.92782 1.90880 1.86816 2.02589 1.90353 1.91160 1.88483 1.88740 1.84169 1.99293 1.96366 1.89763 1.89770 1.84279 1.86069 1.83891 1.93712 1.93372 1.92783 1.93224 1.89416 1.92591 1.83026 1.92036 1.91926 1.96155 1.90184 -3.12743 -1.04040 1.06528 1.10045 -3.11672 -1.07388 -2.95966 -0.82897 1.25423 0.99425 3.12494 -1.07505 -1.14310 3.00719 0.99970 1.18176 -0.95113 -2.95862 -3.07639 1.03295 -1.02397 0.86460 -1.30926 2.91701 3.08039 0.95721 -1.08408 0.93379 -1.18939 3.05250 -1.09816 3.06184 1.02055 -3.07561 1.08740 -0.95477 -0.93317 -3.05335 1.18768 1.09401 -1.02617 -3.06833 -0.97450 -3.11585 1.13632 1.12713 -1.01422 -3.04524 -3.11625 1.02558 -1.00543 0.97419 -1.13617 3.11594 3.11763 1.00727 -1.02380 -1.12824 3.04459 1.01351 0.97002 3.10377 -1.12708 3.09828 -1.05116 1.00118 -1.14409 0.98966 3.04200 -0.96994 -3.10431 1.12717 1.14354 -0.99083 -3.04254 -3.09788 1.05094 -1.00077 -3.12299 1.06702 -1.03154 -0.98026 -3.07343 1.11120 1.00475 -1.08843 3.09620 2.91592 0.90522 -1.21672 -1.15867 3.11382 0.99188 0.83231 -1.17839 2.98286 0.00009 -0.00003 0.00004 -0.00003 0.00015 -0.00009 -0.00012 0.00021 0.00003 -0.00003 0.00004 -0.00004 -0.00011 -0.00002 -0.00004 -0.00002 -0.00005 -0.00002 -0.00002 -0.00005 -0.00001 -0.00004 -0.00001 -0.00004 0.00001 -0.00003 -0.00004 -0.00002 0.00001 -0.00017 -0.00002 -0.00003 -0.00003 -0.00001 0.00006 0.00004 0.00023 0.00011 -0.00035 0.00012 -0.00001 -0.00003 -0.00013 0.00006 -0.00001 0.00004 -0.00004 0.00011 0.00002 -0.00013 0.00001 0.00004 -0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00005 -0.00001 -0.00004 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00011 -0.00002 -0.00002 -0.00008 -0.00001 0.00001 0.00004 -0.00005 0.00008 0.00000 -0.00008 0.00001 0.00006 -0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00012 0.00003 0.00000 0.00030 0.00021 0.00018 -0.00005 0.00000 0.00001 -0.00001 0.00003 0.00004 0.00008 0.00009 0.00006 -0.00002 -0.00001 -0.00004 -0.00001 -0.00003 -0.00008 0.00001 0.00000 -0.00005 0.00006 0.00004 0.00000 -0.00007 -0.00004 -0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00008 -0.00006 -0.00008 0.00006 0.00004 0.00003 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00005 0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 0.00001 0.00002 -0.00026 0.00000 0.00053 0.00061 0.00108 0.00031 -0.00023 0.00073 0.00045 0.00009 0.00018 0.00038 0.00005 -0.00005 0.00015 0.00018 0.00011 0.00037 0.00023 0.00017 0.00019 0.00027 -0.00042 0.00040 0.00051 0.00035 0.00009 0.00058 0.00020 0.00025 0.00023 0.00013 -0.00030 0.00028 -0.00081 -0.00062 -0.00088 -0.00023 0.00095 -0.00070 -0.00052 0.00005 0.00041 0.00016 0.00042 -0.00081 0.00046 0.00006 -0.00032 0.00008 0.00023 -0.00003 0.00063 -0.00082 -0.00015 0.00027 -0.00035 -0.00008 -0.00025 0.00025 0.00014 0.00002 0.00036 -0.00058 0.00074 -0.00040 -0.00014 0.00046 -0.00011 -0.00003 -0.00011 -0.00009 -0.00015 -0.00043 -0.00083 0.00020 0.00035 0.00117 -0.00047 0.00001 -0.00052 -0.00064 0.00109 -0.00002 0.00012 -0.00062 0.00074 0.00044 0.00019 -0.00021 -0.00052 -0.00050 -0.00035 0.00131 -0.00064 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0.00020 0.00016 0.00030 0.00057 0.00012 -0.00003 0.00024 -0.00022 0.00015 0.00042 -0.00004 0.00171 0.00117 0.00124 0.00195 0.00141 0.00148 0.00190 0.00136 0.00143 2.78217 1.87075 2.78535 1.87291 2.84364 2.80642 2.80784 2.93415 2.93255 2.12621 2.92414 2.09555 2.08847 2.92513 2.08996 2.09593 2.91642 2.09234 2.09835 2.91608 2.09821 2.09237 2.09243 2.09666 2.92290 2.08534 2.08171 2.91483 2.12753 2.08310 2.09940 2.10069 2.08251 2.09575 1.91603 1.89765 2.01382 1.97619 1.98593 1.93307 1.94062 1.92825 1.91259 1.86970 1.87745 1.96542 1.88296 1.93118 1.92058 1.89081 1.87071 1.96504 1.93264 1.88533 1.89123 1.91771 1.86963 1.94979 1.90727 1.90990 1.92991 1.90431 1.86044 1.95083 1.90898 1.90636 1.90379 1.93037 1.86125 1.92065 1.92870 1.90882 1.92780 1.90884 1.86818 2.02630 1.90328 1.91154 1.88445 1.88732 1.84204 1.99262 1.96420 1.89745 1.89739 1.84309 1.86064 1.83895 1.93669 1.93334 1.92826 1.93268 1.89408 1.92577 1.83059 1.92020 1.91965 1.96133 1.90169 -3.12712 -1.03980 1.06523 1.10037 -3.11623 -1.07348 -2.95867 -0.82767 1.25567 0.99303 3.12403 -1.07582 -1.14680 3.00389 0.99615 1.18021 -0.95228 -2.96003 -3.07147 1.03808 -1.01899 0.86700 -1.30664 2.91948 3.08201 0.95911 -1.08222 0.93470 -1.18820 3.05366 -1.09715 3.06314 1.02181 -3.07635 1.08657 -0.95566 -0.93351 -3.05378 1.18717 1.09343 -1.02684 -3.06907 -0.97513 -3.11643 1.13565 1.12627 -1.01503 -3.04614 -3.11690 1.02499 -1.00612 0.97390 -1.13629 3.11585 3.11756 1.00737 -1.02367 -1.12826 3.04474 1.01369 0.97000 3.10369 -1.12723 3.09832 -1.05118 1.00109 -1.14403 0.98965 3.04192 -0.96962 -3.10384 1.12760 1.14358 -0.99064 -3.04239 -3.09782 1.05114 -1.00061 -3.12269 1.06759 -1.03142 -0.98029 -3.07319 1.11098 1.00490 -1.08801 3.09616 2.91763 0.90639 -1.21548 -1.15671 3.11523 0.99337 0.83421 -1.17703 2.98429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000063 0.009345 0.002453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.474265e-06 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 12 33 13 34 4 10 11 5 6 14 7 15 16 8 17 18 9 19 20 9 21 22 23 24 12 25 26 13 27 28 29 30 31 32 1.4723 0.9899 1.474 0.9911 1.5047 1.4851 1.4859 1.5527 1.5518 1.1253 1.5474 1.1089 1.1052 1.5479 1.106 1.1091 1.5434 1.1072 1.1104 1.5431 1.1104 1.1073 1.1073 1.1095 1.5466 1.1035 1.1017 1.5426 1.1258 1.1024 1.111 1.1117 1.102 1.1091 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0002|-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 12 13 4 4 10 3 3 3 5 5 6 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 3 3 3 12 12 25 3 3 3 13 13 27 1 1 1 10 10 29 2 2 2 11 11 31 1 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 13 13 13 13 13 13 33 34 10 11 11 5 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 109.7846 108.7283 115.3169 113.2111 113.7593 110.7536 111.1556 110.5055 109.5894 107.1354 107.5678 112.6211 107.8866 110.6528 110.0479 108.3167 107.1795 112.6027 110.7166 108.0279 108.3564 109.8732 107.1224 111.7271 109.268 109.429 110.5773 109.1043 106.5962 111.7632 109.3924 109.2203 109.0845 110.6023 106.6387 110.0383 110.5162 109.3669 110.4559 109.366 107.0378 116.0749 109.0641 109.5267 107.9926 108.14 105.5208 114.1862 112.5096 108.7261 108.7301 105.5841 106.6097 105.3618 110.989 110.7938 110.4568 110.7091 108.5276 110.3464 104.8665 110.0286 109.9654 112.3884 108.9675 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 33 33 33 34 34 34 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 13 13 13 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 29 30 11 31 32 5 6 14 5 6 14 12 25 26 12 25 26 13 27 28 13 27 28 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 -179.1886 -59.6108 61.0359 63.0512 -178.5749 -61.529 -169.576 -47.4964 71.8619 56.9665 179.0461 -61.5956 -65.4949 172.2993 57.2783 67.7101 -54.4957 -169.5166 -176.2639 59.1835 -58.6692 49.5377 -75.0149 167.1325 176.4936 54.8443 -62.1134 53.5023 -68.147 174.8953 -62.9199 175.4308 58.4731 -176.2196 62.3032 -54.7042 -53.4665 -174.9438 68.0488 62.6822 -58.7951 -175.8025 -55.8346 -178.5251 65.1062 64.5799 -58.1106 -174.4793 -178.5479 58.7616 -57.6071 55.8168 -65.0978 178.5301 178.627 57.7124 -58.6597 -64.6435 174.4419 58.0698 55.578 177.8327 -64.577 177.5183 -60.227 57.3632 -65.5514 56.7033 174.2935 -55.5736 -177.8639 64.5821 65.5198 -56.7705 -174.3245 -177.4955 60.2142 -57.3399 -178.9344 61.1355 -59.1029 -56.1647 -176.0947 63.6669 57.5678 -62.3623 177.3993 167.07 51.8652 -69.7127 -66.3867 178.4085 56.8306 47.6878 -67.5171 -DE/DX = 0.0|-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 = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 166.11249999999995 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6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85953 0.94161 0.90194 1.31282 1.05442 1.10001 0.49396 0.29278 0.34679 1.13228 0.85955 0.94373 0.89026 1.25440 1.18926 1.02506 0.46820 0.43086 0.22649 1.15938 0.83075 0.82982 0.80621 0.91603 0.95067 1.16106 0.05097 0.06312 0.30368 1.17431 0.81406 0.73197 0.52356 0.81642 0.90076 0.90062 -0.04149 0.02869 0.07007 1.17423 0.81415 0.72177 0.62837 0.88194 0.88234 0.92314 0.09877 0.14302 0.23221 1.17423 0.81415 0.72240 0.62664 0.87470 0.91211 0.90141 0.08556 0.19478 0.18431 1.17425 0.81421 0.72271 0.61541 0.87093 0.90945 0.89813 0.08700 0.15486 0.17703 1.17425 0.81421 0.72274 0.61683 0.87798 0.88732 0.91298 0.11071 0.11887 0.19092 1.17425 0.81426 0.72491 0.60400 0.90068 0.86995 0.90813 0.14204 0.06956 0.17782 1.17421 0.81415 0.73058 0.64022 0.94858 0.83658 0.89315 0.19165 0.09583 0.12209 1.17425 0.81411 0.73394 0.61806 0.87130 0.91360 0.88812 0.07125 0.16521 0.16125 1.17431 0.81422 0.74721 0.59141 0.92164 0.76058 0.94496 0.21228 0.06332 0.16098 1.17433 0.81415 0.74447 0.60309 0.85421 0.86334 0.90216 0.10420 0.16078 0.16692 0.52601 0.30061 0.51548 0.26305 0.52304 0.26565 0.52229 0.26504 0.51510 0.25874 0.51986 0.27438 0.51930 0.28835 0.51933 0.28766 0.51990 0.27563 0.52048 0.27962 0.51841 0.28455 0.51932 0.23326 0.51867 0.22444 0.52279 0.30970 0.51935 0.22393 0.52842 0.25255 0.52820 0.26440 0.51840 0.23634 0.52744 0.27153 0.50055 0.15828 0.50081 0.16906 1.6051 -1.3118 -3.0979 3.7275 -87.8674 -90.3955 -75.8443 5.4078 7.1992 3.7941 -3.1650 -5.6931 8.8581 5.4078 7.1992 3.7941 22.1951 -7.1798 -2.0990 31.8943 -25.0702 -16.7939 -19.3802 -9.2726 -18.4773 -5.5520 -2843.6332 -1247.2380 -276.7008 107.7296 72.4986 55.0055 76.3788 18.9726 19.5965 -764.6486 -437.2397 -190.5661 -0.3723 49.2860 3.4257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:9,7,8,5,6,10,11,12,13,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)/rA:34OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s1s10;s2s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.860223 0.000000 3.779817 3.807298 0.000000 4.472684 4.957117 1.504663 0.000000 5.977705 5.115872 2.516094 1.552727 0.000000 4.563175 6.287511 2.521382 1.551778 2.536665 0.000000 6.971530 6.577081 3.901337 2.579517 1.547442 2.968636 0.000000 5.808785 7.522099 3.904854 2.578859 2.967780 1.547933 2.528881 0.000000 7.031067 7.620814 4.397017 3.029598 2.558260 2.559024 1.543351 1.543121 0.000000 2.401279 4.388986 1.485105 2.526000 3.870447 2.925763 5.091614 4.418817 5.301124 0.000000 4.427370 2.476602 1.485927 2.496868 2.963721 3.864693 4.427806 5.073557 5.319491 2.488312 0.000000 1.472300 4.924986 2.572300 3.177930 4.644202 3.610348 5.665906 4.857798 5.923605 1.546614 3.159693 0.000000 4.582979 1.474016 2.542807 3.889152 4.370627 5.062261 5.887683 6.416571 6.712295 2.953541 1.542608 3.671551 0.000000 4.363648 5.200051 2.171780 1.125322 2.169549 2.174516 2.818872 2.822762 3.402294 2.907402 2.789128 2.982084 4.245792 0.000000 6.335041 5.142719 2.696539 2.167566 1.108920 2.815650 2.191068 3.387599 2.846589 4.042643 3.221946 5.114869 4.379151 3.079396 0.000000 6.295491 4.497829 2.795931 2.200676 1.105203 3.504876 2.165872 3.964703 3.499363 4.234029 2.647854 4.881039 4.038972 2.496875 1.781901 0.000000 3.741844 6.574054 2.805395 2.201220 3.506294 1.105962 3.966783 2.167378 3.500915 2.625473 4.195337 3.026388 5.248066 2.506327 3.833847 4.362742 0.000000 4.963195 6.355635 2.704697 2.168754 2.816747 1.109131 3.388130 2.189412 2.845544 3.110924 4.099879 4.159124 5.099063 3.084495 2.641673 3.834353 1.782024 0.000000 7.982811 6.926127 4.690521 3.527362 2.179758 3.974944 1.107240 3.498097 2.192975 5.991932 5.025057 6.652231 6.413305 3.818633 2.506974 2.482768 5.017099 4.216945 0.000000 6.968139 6.796956 4.253143 2.864911 2.184206 3.381706 1.110418 2.806291 2.176408 5.348710 4.642711 5.623714 6.171837 2.646775 3.103131 2.479225 4.197413 4.070093 1.778021 0.000000 5.754973 7.747766 4.256017 2.863737 3.380398 2.184123 2.805649 1.110365 2.175911 4.686174 5.284039 4.773999 6.696518 2.650476 4.069110 4.194558 2.480746 3.101700 3.820047 2.625864 0.000000 6.175145 8.420558 4.695159 3.526265 3.974014 2.179594 3.498361 1.107269 2.193113 4.988107 5.984222 5.440979 7.233875 3.823351 4.216289 5.015063 2.482804 2.503864 4.354336 3.820920 1.778494 0.000000 7.909232 8.619824 5.456983 4.036357 3.520326 3.520523 2.192235 2.191265 1.107291 6.323407 6.329614 6.822452 7.760564 4.227712 3.858329 4.337222 4.337989 3.856435 2.543133 2.499612 2.498569 2.542323 0.000000 7.382728 7.732136 4.567554 3.429758 2.835685 2.836498 2.179162 2.178949 1.109545 5.484332 5.547073 6.350118 6.804732 4.081166 2.674362 3.829208 3.830433 2.673206 2.508377 3.091403 3.091017 2.508402 1.782454 0.000000 2.577769 3.984422 2.119895 3.456108 4.619191 3.907970 5.967235 5.437331 6.233699 1.103547 2.695194 2.159687 2.532221 3.902738 4.623348 4.864451 3.638668 3.884060 6.782633 6.291430 5.770782 5.965943 7.289903 6.301956 0.000000 2.591156 5.376742 2.124356 2.763166 4.126366 2.537392 5.173389 4.026016 5.057407 1.101657 3.423002 2.160234 3.917721 3.287176 4.180201 4.731594 2.045390 2.542543 6.109387 5.526662 4.424915 4.375644 6.054547 5.141516 1.755589 0.000000 4.372906 2.776056 2.180916 2.796486 3.351531 4.238013 4.613433 5.290961 5.608924 2.919731 1.125837 3.017528 2.182317 2.617060 3.908983 2.879333 4.457948 4.723244 5.258186 4.555577 5.264656 6.260858 6.525043 6.034681 3.262197 3.924672 0.000000 5.493565 2.567154 2.115424 2.723911 2.559051 4.151641 4.018398 5.177193 5.094915 3.413086 1.102386 4.194048 2.123348 3.129548 2.701286 1.986958 4.726137 4.294709 4.399234 4.333596 5.462629 6.139775 6.074025 5.250036 3.633924 4.207337 1.786703 0.000000 2.138648 5.646264 2.866788 2.905259 4.400946 3.172773 5.157227 4.162507 5.324422 2.197147 3.599436 1.111009 4.453698 2.442629 5.034431 4.728631 2.524784 3.959419 6.205679 4.978636 3.893158 4.748102 6.117135 5.895694 3.089408 2.521383 3.315951 4.500790 0.000000 2.136722 4.290629 2.856084 3.576354 4.865175 4.370631 5.959930 5.565243 6.470798 2.200870 2.881791 1.111675 3.257797 3.227055 5.408121 4.849066 3.958716 4.951646 6.872568 5.821182 5.399804 6.276486 7.362473 6.949768 2.532943 3.092424 2.450245 3.940580 1.804186 0.000000 4.981061 2.054435 2.750531 4.152064 4.525547 5.129031 6.072416 6.533399 6.766439 3.150625 2.180599 4.217141 1.102019 4.754016 4.261415 4.342590 5.374413 4.924989 6.535428 6.536839 6.982752 7.260228 7.851585 6.678917 2.558752 3.900560 3.101264 2.503131 5.023838 4.039573 0.000000 3.849306 2.126625 2.923966 4.320726 5.101124 5.355299 6.573869 6.772742 7.287311 2.774868 2.216512 3.187052 1.109063 4.539858 5.199830 4.860624 5.310976 5.462571 7.216552 6.770212 6.970372 7.526057 8.330098 7.440567 2.156552 3.773675 2.530776 3.072869 4.133498 2.687493 1.799717 0.000000 0.989935 6.437805 4.560609 5.115904 6.627389 5.226287 7.525102 6.330505 7.603735 3.284126 5.085798 2.033301 5.271700 4.813896 7.094527 6.892215 4.353519 5.750364 8.559645 7.391061 6.118490 6.690428 8.410463 8.056791 3.502970 3.507329 4.837804 6.159995 2.414449 2.420558 5.788427 4.474231 0.000000 5.868644 0.991084 4.106401 5.115960 5.325893 6.528019 6.697287 7.685379 7.822578 4.647736 2.676713 4.883841 2.023138 5.143241 5.546071 4.609081 6.764846 6.755197 7.076451 6.755304 7.770766 8.633581 8.769413 8.066161 4.366280 5.707564 2.552133 2.850757 5.532209 4.076805 2.884419 2.398368 6.313671 0.000000 0.9102255 0.4553741 0.3225782 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= 168 168 168 168 168 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 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= 7260 NPrTT= 35847 LenC2= 6809 LenP2D= 22723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.45D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -597.672496050330 -597.749832432017 -0.077336381687 -597.991545853968 -0.241713421951 -597.995660216440 -0.004114362471 -597.999556774445 -0.003896558006 -597.999616745686 -0.000059971240 -597.999628068348 -0.000011322663 -597.999811028739 -0.000182960391 -597.999811708362 -0.000000679623 -597.999811812979 -0.000000104617 -597.999811981418 -0.000000168439 -597.999811986220 -0.000000004803 -597.999811986439 -0.000000000219 -597.999811986439 0.000000000000 -597.999811986440 -0.000000000001 -597.999811986 15 5.961002065944e+02 -3.186522997779e+03 1.096594685292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.31506752e-01 -5.16116809e-01 -1.21879530e+00 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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017360016 -0.029851336 0.021896669 -0.017066012 0.035461993 -0.002026225 -0.004168641 0.004176691 0.001581861 0.016149481 0.012318078 0.014386967 0.010087339 0.004767544 -0.002220082 0.010629600 -0.003693649 -0.004361481 0.004600836 -0.000322429 0.002130116 0.004441424 0.002269852 0.001004229 0.006177774 -0.000326446 -0.002191101 -0.004465658 -0.015063384 0.004277295 -0.005873639 0.015343280 0.023083614 -0.003834554 -0.008701302 -0.006489067 -0.004373222 -0.012051462 0.001088426 -0.000815180 -0.007273470 -0.013519901 -0.002281530 0.001014209 0.006761237 -0.007848974 0.002506072 -0.001555315 -0.007457135 -0.004832527 0.001206695 -0.003201361 0.003950608 0.005156677 0.002299223 0.006862245 -0.001439668 -0.000206722 -0.002670135 -0.007997771 0.000057185 -0.003575439 -0.007501078 0.003709395 -0.005417388 0.003422332 0.007925380 -0.000016437 -0.002246370 0.001062000 0.003012204 0.007298400 -0.007252939 0.006052189 -0.003124185 0.009129156 -0.001619733 -0.001898159 -0.003459122 -0.006568491 -0.014000431 0.005254114 0.002755580 0.001551872 0.014502075 0.011451202 -0.002132981 -0.001751385 0.016456924 -0.004467987 0.002325099 0.002526031 0.002495625 0.001671897 -0.014766904 0.006242621 -0.004159199 -0.012188889 -0.011064045 -0.004446688 -0.001985278 -0.015348790 0.035461993 0.009092304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -598.028142020064 -598.028337117377 -0.000195097313 -598.028335727020 0.000001390357 -598.028338322586 -0.000002595566 -598.028351753724 -0.000013431138 -598.028352025054 -0.000000271331 -598.028352026990 -0.000000001936 -598.028352079569 -0.000000052579 -598.028352081023 -0.000000001453 -598.028352081092 -0.000000000070 -598.028352081075 0.000000000017 -598.028352081 11 5.949635980779e+02 -3.134772633042e+03 1.071534738329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761977 -18.757145 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0.487049 0.493195 0.518572 0.529962 0.556986 0.594185 0.623565 0.656018 0.665989 0.689724 0.711032 0.718441 0.750954 0.778536 0.830592 0.841714 0.854656 0.878139 0.886581 0.901668 0.917146 0.933360 0.943946 0.954078 0.966117 0.976414 0.997304 1.005989 1.047845 1.057300 1.065215 1.095585 1.108180 1.115265 1.129589 1.140169 1.145567 1.153483 1.178924 1.187836 1.208558 1.234829 1.236039 1.284317 1.293127 1.352062 1.384442 1.417916 1.479177 1.623218 1.652822 1.693003 22.461362 22.505810 22.529904 22.598493 22.612699 22.629614 22.638872 22.667482 22.682008 22.704103 31.575566 41.479723 41.489589 29.119202 29.119112 22.049402 15.960095 15.959305 15.960257 15.957590 15.957264 15.958224 15.958271 15.957056 15.958316 15.957054 2.546017 2.537204 1.713203 1.336903 1.517784 1.488124 1.458508 1.668595 1.463433 1.483991 1.408258 1.374260 1.136464 1.406746 1.363547 1.238865 1.134085 1.180309 1.166302 1.288091 1.114593 1.100851 1.374469 1.214445 1.406334 1.148979 1.395861 1.348104 1.213661 1.241443 1.149660 2.045451 1.662417 1.315070 1.438992 1.387430 2.167662 2.238088 1.736456 1.501217 1.496107 1.351234 1.218752 1.179856 1.153106 1.098788 1.105414 1.219111 1.228241 1.259722 1.255146 1.312414 1.161283 1.643480 1.468217 1.290729 1.339990 1.474133 1.413101 1.492684 1.503907 1.399792 1.421904 1.512802 1.205901 1.347916 1.440785 1.290344 1.605059 1.487209 1.312022 1.558588 1.565423 1.498055 1.194044 1.586340 1.372319 1.686038 1.465980 1.538790 1.507420 1.647037 1.680477 1.670162 1.743012 2.165349 1.908013 2.235794 2.200713 2.361399 2.152396 2.147805 2.209286 2.177639 2.299894 2.450923 2.150119 2.261374 2.272423 2.125089 2.258215 2.432805 2.424926 2.021574 1.733604 1.925169 2.173968 2.613337 2.552603 2.862653 3.086152 3.153267 2.662038 2.898534 2.848919 2.650654 2.927941 2.999308 3.084238 2.878568 2.786891 2.941392 2.826372 2.674159 2.941154 2.658426 2.609407 2.656745 2.553349 2.714468 2.642382 2.694041 2.768599 2.779958 2.718879 2.782847 2.681836 2.879109 2.792130 2.758646 3.056805 3.031259 2.956089 4.536140 4.672332 4.066484 57.413736 57.405280 57.410401 57.401651 57.412552 57.389298 57.391704 57.363273 57.385202 57.389895 80.069523 105.851674 105.850776 5.949635980779D+02 PT2308S 2017-04-25T16:58:11.000+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 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.436122 -0.420086 -0.071688 0.081048 -0.499926 -0.490273 -0.423983 -0.426806 -0.385589 -0.447042 -0.411101 -0.390905 -0.387638 0.173383 0.221473 0.211318 0.212673 0.226168 0.205760 0.192353 0.193010 0.204474 0.199898 0.197044 0.247419 0.256889 0.167511 0.256724 0.219032 0.207399 0.245263 0.201024 0.341169 0.330131 0.00000 -9.92433 -9.91651 -9.91249 -9.88935 -9.88846 -9.88743 -9.88626 -9.88527 -0.92655 -0.92248 -0.83293 -0.74259 -0.67993 -0.67269 -0.66223 -0.62616 -0.57458 -0.54882 -0.53860 -0.50724 -0.48536 -0.46474 -0.45389 -0.43089 -0.41397 -0.40937 -0.40070 -0.39005 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1.47918 1.62322 1.65282 1.69300 22.46136 22.50581 22.52990 22.59849 22.61270 22.62961 22.63887 22.66748 22.68201 22.70410 31.57557 41.47972 41.48959 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76198 -18.75714 -13.98720 -9.94293 -9.93948 -9.92433 -9.91651 -9.91249 -9.88935 -9.88846 -9.88743 -9.88626 -9.88527 -0.92655 -0.92248 -0.83293 -0.74259 -0.67993 -0.67269 -0.66223 -0.62616 -0.57458 -0.54882 -0.53860 -0.50724 -0.48536 -0.46474 -0.45389 -0.43089 -0.41397 -0.40937 -0.40070 -0.39005 -0.38383 -0.37888 -0.35796 -0.35332 -0.33910 -0.33313 -0.31883 -0.30966 -0.30363 -0.29797 -0.29418 -0.28382 -0.27536 -0.27245 -0.26169 -0.25283 -0.22129 -0.21679 -0.15878 0.02609 0.03850 0.06906 0.08150 0.08875 0.10023 0.10587 0.11027 0.11892 0.12183 0.12784 0.13481 0.13797 0.14039 0.14549 0.15813 0.16215 0.17228 0.17683 0.18075 0.19044 0.19377 0.19705 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85949 0.94505 0.91905 1.28665 1.02742 1.11820 0.48138 0.27655 0.40175 1.13238 0.85947 0.94869 0.90898 1.27789 1.12218 1.02872 0.49702 0.40891 0.25271 1.15937 0.83090 0.82138 0.79606 0.89433 0.93639 1.17928 0.07963 0.08824 0.33733 1.17442 0.81411 0.73058 0.54479 0.79122 0.88861 0.88703 -0.02321 0.02883 0.10220 1.17429 0.81418 0.72182 0.63750 0.87053 0.87232 0.91811 0.09740 0.13716 0.21356 1.17428 0.81418 0.72123 0.64346 0.86340 0.89992 0.89833 0.08319 0.17471 0.18908 1.17430 0.81424 0.72165 0.63312 0.85783 0.90220 0.89373 0.08438 0.14750 0.17437 1.17430 0.81423 0.72156 0.63550 0.86409 0.88105 0.90840 0.10638 0.11596 0.18750 1.17430 0.81428 0.72369 0.62222 0.89533 0.85778 0.90194 0.14329 0.06664 0.17949 1.17430 0.81418 0.73113 0.65063 0.93624 0.82052 0.88600 0.18390 0.09334 0.13640 1.17433 0.81419 0.73279 0.62065 0.85841 0.89556 0.88059 0.05781 0.16403 0.16134 1.17442 0.81429 0.74529 0.60240 0.90167 0.76020 0.91438 0.21244 0.07290 0.14851 1.17441 0.81419 0.74103 0.62913 0.85839 0.79559 0.92557 0.11444 0.11401 0.20332 0.51358 0.32732 0.51039 0.27815 0.51820 0.28006 0.51762 0.27719 0.51070 0.27707 0.51487 0.28551 0.51330 0.29851 0.51337 0.29874 0.51485 0.28556 0.51526 0.28772 0.51305 0.29590 0.51682 0.23950 0.51706 0.22835 0.51147 0.33615 0.51610 0.23791 0.51719 0.27969 0.51747 0.28543 0.51456 0.24834 0.51745 0.28348 0.48995 0.16721 0.49114 0.17864 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.447911 -0.436961 -0.122893 0.061415 -0.456866 -0.461776 -0.403321 -0.408980 -0.378963 -0.426643 -0.359701 -0.346496 -0.370068 0.159098 0.211452 0.201742 0.205193 0.212224 0.199620 0.188191 0.187892 0.199589 0.197018 0.191047 0.243675 0.254590 0.152379 0.245988 0.203124 0.197105 0.237104 0.199069 0.342845 0.330221 0.00000 5.32045866e-01 -5.90971306e-01 -1.32597391e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3523 -1.5021 -3.3703 3.9299 -85.4862 -87.0552 -78.2011 5.9495 9.1882 3.0918 -1.9054 -3.4743 5.3798 5.9495 9.1882 3.0918 15.4412 -28.0209 2.6271 18.6115 -24.7430 -25.8611 -15.5533 -0.9831 -29.9715 -2.9265 -2998.4799 -1327.1717 -241.9964 62.8084 104.1955 76.7680 96.9735 13.7375 20.5874 -781.9979 -472.7690 -230.9522 -7.6678 93.2242 -23.8049 0 -598.0283521 8.785E-9 5.808E-5 -1.4166287,-2.5830897,3.9997185,4.423317,6.831195,2.2986502 C01 [X(C10H21N1O2)] 0.5320459 -0.5909713 -1.3259739 @ -0.000048806 -0.000084439 -0.000078503 -0.000032190 -0.000013376 -0.000068521 0.000020557 -0.000030928 -0.000006597 -0.000116717 -0.000008443 -0.000192449 -0.000020906 0.000048001 0.000178388 0.000004923 -0.000019617 0.000012576 0.000009634 0.000126736 -0.000038114 -0.000005391 -0.000027835 -0.000002074 0.000030211 -0.000019902 0.000041025 0.000046231 0.000184077 0.000016703 0.000040758 -0.000146130 0.000075196 0.000001790 0.000093579 0.000021718 0.000097671 0.000038780 0.000033389 0.000020637 0.000055801 0.000020488 -0.000012209 -0.000060113 -0.000018376 0.000198315 0.000045912 0.000062514 0.000034301 0.000034795 0.000008265 0.000035469 0.000016241 -0.000028147 0.000015981 -0.000018697 -0.000010316 0.000009063 -0.000032096 0.000033098 -0.000036260 0.000036537 0.000000373 0.000001316 0.000037805 -0.000030330 -0.000009301 0.000023379 0.000007675 -0.000012217 0.000008511 -0.000036742 0.000008929 -0.000036092 -0.000053419 -0.000053760 0.000013115 -0.000000142 -0.000024501 -0.000046036 0.000006403 -0.000145568 -0.000121883 -0.000054006 -0.000019671 -0.000031234 -0.000001764 0.000005059 -0.000022278 0.000022214 -0.000042868 -0.000036420 -0.000016834 -0.000006272 -0.000003963 0.000025634 0.000020742 -0.000015037 0.000031923 -0.000014952 0.000011252 0.000038754 166.11249999999995 AuxInfo=1/0/N:9,7,8,5,6,10,11,12,13,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)/rA:34OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s1s10;s2s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000020587 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:9,7,8,5,6,10,11,12,13,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)/rA:34OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s1s10;s2s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2226.inp" -scrdir="/scratch/" chk=000020587-Freq.chk nprocshared=4 mem=3GB #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 000020587 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000344 0.000090 0.088417 0.029636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.107966e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.2459361274 172 396 172 52 52 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 0 166.11249999999995 AuxInfo=1/0/N:9,7,8,5,6,10,11,12,13,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)/rA:34OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s1s10;s2s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.860223 0.000000 3.779817 3.807298 0.000000 4.472685 4.957117 1.504663 0.000000 5.977706 5.115872 2.516094 1.552727 0.000000 4.563176 6.287511 2.521382 1.551778 2.536666 0.000000 6.971531 6.577080 3.901337 2.579517 1.547442 2.968637 0.000000 5.808786 7.522099 3.904854 2.578859 2.967780 1.547933 2.528881 0.000000 7.031068 7.620814 4.397017 3.029598 2.558260 2.559025 1.543350 1.543122 0.000000 2.401279 4.388986 1.485105 2.526000 3.870447 2.925764 5.091614 4.418817 5.301124 0.000000 4.427370 2.476602 1.485928 2.496869 2.963721 3.864693 4.427806 5.073557 5.319491 2.488312 0.000000 1.472301 4.924985 2.572300 3.177930 4.644202 3.610348 5.665906 4.857798 5.923605 1.546614 3.159692 0.000000 4.582979 1.474016 2.542807 3.889152 4.370626 5.062261 5.887683 6.416571 6.712295 2.953541 1.542607 3.671550 0.000000 4.363648 5.200050 2.171780 1.125322 2.169549 2.174516 2.818872 2.822762 3.402294 2.907402 2.789128 2.982084 4.245791 0.000000 6.335041 5.142719 2.696539 2.167567 1.108919 2.815650 2.191068 3.387599 2.846589 4.042643 3.221946 5.114869 4.379152 3.079396 0.000000 6.295491 4.497829 2.795931 2.200676 1.105203 3.504877 2.165872 3.964703 3.499364 4.234029 2.647854 4.881038 4.038972 2.496875 1.781901 0.000000 3.741845 6.574054 2.805395 2.201221 3.506295 1.105962 3.966783 2.167378 3.500915 2.625473 4.195338 3.026389 5.248066 2.506327 3.833847 4.362743 0.000000 4.963195 6.355634 2.704696 2.168754 2.816747 1.109130 3.388130 2.189412 2.845545 3.110923 4.099879 4.159123 5.099063 3.084494 2.641674 3.834353 1.782024 0.000000 7.982811 6.926126 4.690521 3.527361 2.179758 3.974943 1.107240 3.498097 2.192974 5.991932 5.025057 6.652230 6.413305 3.818633 2.506973 2.482768 5.017099 4.216944 0.000000 6.968139 6.796956 4.253142 2.864910 2.184206 3.381705 1.110418 2.806290 2.176407 5.348710 4.642711 5.623713 6.171837 2.646775 3.103131 2.479225 4.197413 4.070093 1.778021 0.000000 5.754974 7.747766 4.256017 2.863737 3.380399 2.184123 2.805649 1.110365 2.175911 4.686174 5.284039 4.773999 6.696518 2.650477 4.069110 4.194558 2.480746 3.101700 3.820047 2.625864 0.000000 6.175145 8.420558 4.695158 3.526265 3.974014 2.179593 3.498361 1.107269 2.193114 4.988107 5.984222 5.440979 7.233875 3.823351 4.216289 5.015064 2.482803 2.503865 4.354336 3.820920 1.778493 0.000000 7.909232 8.619824 5.456982 4.036357 3.520326 3.520523 2.192235 2.191265 1.107290 6.323406 6.329614 6.822451 7.760564 4.227712 3.858328 4.337222 4.337988 3.856435 2.543133 2.499611 2.498569 2.542323 0.000000 7.382729 7.732136 4.567554 3.429759 2.835685 2.836499 2.179163 2.178949 1.109545 5.484332 5.547073 6.350119 6.804733 4.081166 2.674362 3.829209 3.830433 2.673207 2.508377 3.091403 3.091017 2.508402 1.782453 0.000000 2.577769 3.984422 2.119896 3.456108 4.619191 3.907970 5.967236 5.437332 6.233700 1.103547 2.695194 2.159687 2.532221 3.902739 4.623349 4.864451 3.638669 3.884060 6.782633 6.291430 5.770783 5.965944 7.289904 6.301957 0.000000 2.591156 5.376742 2.124356 2.763167 4.126367 2.537392 5.173390 4.026017 5.057408 1.101657 3.423002 2.160233 3.917721 3.287176 4.180202 4.731594 2.045391 2.542542 6.109387 5.526662 4.424916 4.375644 6.054547 5.141516 1.755589 0.000000 4.372906 2.776055 2.180917 2.796486 3.351531 4.238013 4.613433 5.290961 5.608924 2.919730 1.125838 3.017528 2.182317 2.617060 3.908983 2.879333 4.457948 4.723243 5.258186 4.555577 5.264656 6.260858 6.525043 6.034682 3.262197 3.924672 0.000000 5.493565 2.567154 2.115424 2.723912 2.559050 4.151641 4.018398 5.177193 5.094916 3.413086 1.102387 4.194048 2.123348 3.129548 2.701286 1.986957 4.726137 4.294709 4.399234 4.333596 5.462629 6.139775 6.074025 5.250036 3.633925 4.207337 1.786704 0.000000 2.138648 5.646263 2.866787 2.905259 4.400946 3.172774 5.157227 4.162508 5.324423 2.197147 3.599436 1.111009 4.453698 2.442629 5.034431 4.728631 2.524784 3.959418 6.205679 4.978635 3.893159 4.748102 6.117135 5.895694 3.089409 2.521383 3.315950 4.500790 0.000000 2.136722 4.290628 2.856084 3.576354 4.865175 4.370631 5.959930 5.565244 6.470798 2.200870 2.881791 1.111675 3.257797 3.227055 5.408122 4.849066 3.958717 4.951646 6.872568 5.821182 5.399805 6.276486 7.362473 6.949768 2.532943 3.092425 2.450245 3.940580 1.804186 0.000000 4.981061 2.054435 2.750531 4.152064 4.525547 5.129031 6.072416 6.533399 6.766439 3.150624 2.180598 4.217141 1.102019 4.754016 4.261415 4.342590 5.374413 4.924988 6.535427 6.536839 6.982752 7.260228 7.851584 6.678917 2.558752 3.900560 3.101264 2.503131 5.023837 4.039573 0.000000 3.849306 2.126624 2.923967 4.320726 5.101124 5.355300 6.573869 6.772743 7.287311 2.774868 2.216512 3.187051 1.109063 4.539858 5.199830 4.860624 5.310976 5.462571 7.216551 6.770212 6.970373 7.526057 8.330098 7.440567 2.156553 3.773675 2.530776 3.072869 4.133498 2.687493 1.799717 0.000000 0.989935 6.437804 4.560608 5.115904 6.627388 5.226287 7.525102 6.330505 7.603736 3.284125 5.085797 2.033301 5.271699 4.813896 7.094527 6.892214 4.353519 5.750363 8.559645 7.391060 6.118490 6.690427 8.410462 8.056791 3.502970 3.507329 4.837804 6.159995 2.414449 2.420558 5.788427 4.474231 0.000000 5.868644 0.991083 4.106402 5.115960 5.325892 6.528019 6.697287 7.685379 7.822578 4.647736 2.676713 4.883841 2.023138 5.143241 5.546071 4.609080 6.764847 6.755196 7.076451 6.755304 7.770766 8.633581 8.769413 8.066161 4.366280 5.707564 2.552132 2.850756 5.532208 4.076805 2.884419 2.398368 6.313671 0.000000 C10H21NO2 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 0 166.11249999999995 AuxInfo=1/0/N:9,7,8,5,6,10,11,12,13,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)/rA:34OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s1s10;s2s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9102256 0.4553741 0.3225782 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= 7260 NPrTT= 35847 LenC2= 6809 LenP2D= 22723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.45D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -597.728059060800 -597.792410657129 -0.064351596329 -598.016957306660 -0.224546649531 -598.023476059761 -0.006518753101 -598.028138392483 -0.004662332722 -598.028208604189 -0.000070211707 -598.028220773398 -0.000012169208 -598.028321909602 -0.000101136204 -598.028322097951 -0.000000188350 -598.028322316581 -0.000000218630 -598.028322379612 -0.000000063031 -598.028322385728 -0.000000006116 -598.028322385886 -0.000000000158 -598.028322385910 -0.000000000024 -598.028322385909 0.000000000001 -598.028322386 15 5.949637469018e+02 -3.134772691175e+03 1.071534685760e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 402653184 MDV= 291858578 LenX= 291858578 LenY= 291828553 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= 14878 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283487. 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= 14878 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= 6.24D-15 1.00D-09 XBig12= 1.03D+02 1.99D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.24D-15 1.00D-09 XBig12= 6.71D+00 3.03D-01. 102 vectors produced by pass 2 Test12= 6.24D-15 1.00D-09 XBig12= 1.46D-02 1.21D-02. 102 vectors produced by pass 3 Test12= 6.24D-15 1.00D-09 XBig12= 3.06D-06 1.33D-04. 42 vectors produced by pass 4 Test12= 6.24D-15 1.00D-09 XBig12= 1.29D-10 1.71D-06. 3 vectors produced by pass 5 Test12= 6.24D-15 1.00D-09 XBig12= 6.51D-15 9.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 453 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.897 -0.342 123.017 -0.930 -2.089 100.882 185.556 0.696 188.874 -0.711 -3.097 180.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1651.300S 2017-04-25T17:05:12.000+02:00 -18.76198 -18.75714 -13.98721 -9.94294 -9.93948 -9.92433 -9.91651 -9.91250 -9.88935 -9.88845 -9.88742 -9.88626 -9.88527 -0.92655 -0.92248 -0.83293 -0.74258 -0.67993 -0.67269 -0.66223 -0.62616 -0.57458 -0.54883 -0.53860 -0.50724 -0.48536 -0.46474 -0.45389 -0.43089 -0.41397 -0.40937 -0.40070 -0.39005 -0.38383 -0.37888 -0.35797 -0.35332 -0.33910 -0.33313 -0.31883 -0.30966 -0.30363 -0.29797 -0.29418 -0.28382 -0.27536 -0.27245 -0.26170 -0.25283 -0.22130 -0.21679 -0.15879 0.02609 0.03850 0.06906 0.08151 0.08874 0.10023 0.10586 0.11027 0.11892 0.12184 0.12783 0.13481 0.13798 0.14039 0.14549 0.15813 0.16214 0.17227 0.17683 0.18075 0.19044 0.19377 0.19705 0.19907 0.20531 0.20929 0.21602 0.21701 0.22183 0.23156 0.23663 0.24837 0.25086 0.27730 0.27860 0.29295 0.30679 0.31114 0.31567 0.32438 0.33888 0.34489 0.35227 0.37481 0.38195 0.38844 0.38968 0.39655 0.41597 0.41924 0.43236 0.43406 0.45125 0.46506 0.47817 0.48705 0.49319 0.51855 0.52996 0.55699 0.59422 0.62357 0.65602 0.66599 0.68973 0.71104 0.71847 0.75094 0.77853 0.83058 0.84174 0.85466 0.87814 0.88659 0.90167 0.91715 0.93336 0.94395 0.95408 0.96612 0.97641 0.99730 1.00599 1.04785 1.05730 1.06522 1.09558 1.10818 1.11527 1.12959 1.14017 1.14557 1.15348 1.17892 1.18784 1.20856 1.23483 1.23604 1.28431 1.29313 1.35207 1.38444 1.41791 1.47917 1.62322 1.65282 1.69300 22.46136 22.50580 22.52990 22.59849 22.61270 22.62961 22.63887 22.66748 22.68201 22.70410 31.57555 41.47973 41.48959 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.447886 -0.436964 -0.122874 0.061463 -0.456946 -0.461609 -0.403205 -0.408981 -0.378951 -0.426782 -0.359625 -0.346524 -0.370064 0.159061 0.211444 0.201758 0.205172 0.212161 0.199605 0.188131 0.187857 0.199574 0.197028 0.191017 0.243695 0.254634 0.152367 0.245977 0.203131 0.197109 0.237100 0.199061 0.342846 0.330220 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.105040 -0.106745 -0.122874 0.220524 -0.043744 -0.044276 -0.015469 -0.021550 0.009094 0.071547 0.038719 0.053717 0.066097 0.00000 4.99523017e-01 5.79371354e-01 1.34358364e+00 1.37896561e+02 -3.41514291e-01 1.23017000e+02 -9.30238227e-01 -2.08927155e+00 1.00881653e+02 -18.8201 -8.2975 0.0003 0.0004 0.0006 2.7265 25.4380 41.2652 56.8017 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 24.7975 41.2257 56.6637 89.7299 98.9837 120.1586 141.4481 192.4488 213.0897 261.5935 278.0371 284.0355 299.0527 312.9864 322.3273 382.4266 387.4419 431.0577 442.7434 480.3025 537.9379 586.8283 770.4489 786.4504 799.8384 817.5414 840.6386 858.3568 888.6927 897.3360 926.3704 954.5675 960.8771 978.6711 989.3436 1030.5476 1047.6208 1056.4260 1065.7736 1066.8520 1082.7461 1116.3529 1138.4918 1147.0848 1150.6652 1176.0793 1199.1060 1202.4578 1240.6768 1242.9388 1255.5910 1261.6247 1283.1281 1297.8781 1304.9301 1315.3074 1316.9496 1335.1804 1336.9435 1338.4327 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