Gaussian 09 GINC-KIMIK2076 CBGUSER 000047892 EM64L-G09RevD.01 13-May-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 200.1518999999999 1 1 AuxInfo=1/0/N:10,9,7,5,4,6,14,15,8,12,16,11,13,3,2,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.2/rA:37ONN2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s2s6;s7;s9;s2;s2;s11;s12;s13s14;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17027.inp" -scrdir="/scratch/" chk=000047892.chk nprocshared=4 mem=3GB #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 000047892 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 3 37 8 11 12 16 5 6 17 18 7 19 20 8 21 22 9 23 24 25 26 10 27 28 29 30 31 13 32 14 33 15 16 15 34 35 36 1.3973 0.9723 1.48 1.3305 1.3305 1.3032 1.5302 1.5305 1.0966 1.0966 1.5296 1.0967 1.0969 1.5263 1.0972 1.0971 1.5283 1.0968 1.0969 1.0965 1.0967 1.5204 1.0963 1.0962 1.0947 1.0946 1.0944 1.3875 1.0831 1.3876 1.083 1.3916 1.453 1.3915 1.0847 1.0868 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 8 11 1 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 2 2 2 6 6 25 7 7 7 10 10 27 9 9 9 29 29 30 2 2 13 2 2 14 11 11 15 12 12 15 13 13 14 3 3 13 1 2 2 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 37 11 12 12 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 13 32 32 14 33 33 15 16 16 15 34 34 14 35 35 13 36 36 101.5767 118.0903 118.0415 123.8683 109.3557 111.2516 109.694 109.6952 109.5223 109.3853 107.203 111.3112 109.6461 109.4873 109.4916 109.6496 107.1624 113.1281 109.2971 109.4378 109.2704 109.2498 106.224 111.3328 109.6449 109.4957 109.5022 109.6471 107.1232 111.0042 108.146 108.0848 111.2391 111.278 106.9172 111.4882 109.8725 109.8648 109.0761 109.2115 107.2258 111.0113 110.996 110.2609 108.3107 108.0766 108.0788 119.3203 117.0235 123.6555 119.3239 118.1822 122.4932 118.8028 120.5148 120.6824 118.7951 120.5877 120.6172 119.8896 120.8665 119.2439 122.9822 120.0174 117.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 11 11 11 12 12 12 8 8 12 12 8 8 11 11 1 1 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 2 2 32 32 2 2 33 33 11 11 16 16 11 11 15 15 12 12 34 34 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 3 8 8 8 8 8 8 11 11 11 11 12 12 12 12 16 16 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 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 6 25 26 6 25 26 13 32 13 32 14 33 14 33 13 36 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 2 25 26 2 25 26 2 25 26 10 27 28 10 27 28 10 27 28 29 30 31 29 30 31 29 30 31 15 16 15 16 15 34 15 34 14 35 14 35 3 36 3 36 13 35 13 35 -179.9988 90.0274 -147.6836 -32.2694 -89.9991 32.2898 147.704 179.9552 -0.348 -0.0166 179.6803 -179.9678 0.3364 0.004 -179.6919 -179.9618 0.0022 -178.552 -57.2491 60.0534 60.1133 -178.5838 -61.2813 -57.3886 63.9143 -178.7832 -179.781 58.2284 -57.7148 -58.3459 179.6634 63.7202 58.8744 -63.1162 -179.0594 -178.6367 -57.307 59.9521 59.9702 -178.7001 -61.441 -57.3368 63.9929 -178.748 -178.3644 61.1619 -57.942 -56.3587 -176.8325 64.0636 59.4644 -61.0094 179.8867 -178.6299 -57.5809 60.1556 59.9572 -178.9938 -61.2573 -57.307 63.742 -178.5215 60.3208 -60.2025 -179.9373 -61.1917 178.2849 58.5502 -178.0848 61.3918 -58.3429 0.016 -179.9966 -179.6596 0.3278 0.0088 -179.9123 179.6909 -0.2302 -0.0037 179.9737 -179.991 -0.0136 -0.0364 179.9985 179.9508 -0.0143 -0.0086 -179.9863 179.9125 -0.0653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 222 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 7976 LenP2D= 25424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.06D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00192 0.00366 0.00385 0.00390 0.00436 0.00503 0.01385 0.01704 0.01811 0.01976 0.02068 0.02213 0.02223 0.02237 0.02300 0.02361 0.02438 0.02448 0.03503 0.03530 0.03571 0.03584 0.03707 0.03914 0.04256 0.04665 0.04841 0.04853 0.04875 0.04922 0.05404 0.05568 0.05604 0.08172 0.08281 0.08362 0.08410 0.08447 0.09467 0.12012 0.12109 0.12214 0.12236 0.12256 0.12694 0.14859 0.15917 0.15963 0.16000 0.16001 0.16004 0.16089 0.16174 0.17447 0.20538 0.21670 0.21896 0.21904 0.21977 0.21978 0.22401 0.22841 0.23467 0.23956 0.24499 0.25004 0.28970 0.29424 0.29559 0.29956 0.30196 0.30734 0.31918 0.33174 0.33886 0.33987 0.34007 0.34035 0.34041 0.34049 0.34053 0.34059 0.34073 0.34090 0.34112 0.34245 0.34277 0.34292 0.34547 0.35169 0.35425 0.35577 0.35626 0.36811 0.39933 0.43371 0.44787 0.46178 0.48013 0.51894 0.54000 0.55769 0.58372 0.69979 RFO step: Lambda=-5.34677142D-08. 1 2 3 0.00173394 0.00000187 0.00000000 0.00000135 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 2.69095 1.87916 2.85375 2.58528 2.60328 2.49286 2.92270 2.92396 2.09611 2.09657 2.92105 2.09685 2.09675 2.91791 2.09363 2.09340 2.92166 2.09713 2.09737 2.08560 2.08573 2.91699 2.09573 2.09571 2.09016 2.09016 2.08742 2.67728 2.06431 2.65023 2.06230 2.69025 2.77013 2.66430 2.06383 2.06851 2.07880 1.82994 2.07983 2.08481 2.11717 1.93151 1.95919 1.90611 1.90470 1.91580 1.91488 1.86048 1.96781 1.90998 1.91174 1.90596 1.90673 1.85839 1.93833 1.91148 1.91256 1.91360 1.91712 1.86946 1.97190 1.91144 1.91055 1.90501 1.90485 1.85651 1.95361 1.87652 1.87638 1.93584 1.93389 1.88470 1.96743 1.90695 1.90739 1.91122 1.91130 1.85623 1.93964 1.93974 1.94238 1.87983 1.87979 1.87962 2.11427 2.05304 2.11587 2.09407 2.03922 2.14988 2.05717 2.11688 2.10913 2.09034 2.07833 2.11451 2.09332 2.09397 2.09589 2.07185 2.12940 2.08193 -3.13917 1.50783 -2.64519 -0.61982 -1.57807 0.55210 2.57747 -3.09092 0.05532 -0.00609 3.14014 3.09266 -0.05504 0.00799 -3.13970 -3.14128 -0.00031 -3.13922 -1.01437 1.01686 1.01508 3.13994 -1.11202 -1.01250 1.11236 -3.13960 3.12109 1.00503 -1.04090 -1.03875 3.12838 1.08245 1.00018 -1.11588 3.12137 3.13405 -1.02168 1.00745 1.00692 3.13438 -1.11968 -1.01920 1.10825 3.13737 -3.13752 1.04982 -1.04319 -1.02270 -3.11854 1.07162 1.02714 -1.06870 3.12146 -3.13533 -1.00618 1.01828 1.01679 -3.13724 -1.11279 -1.00552 1.12364 -3.13509 1.05261 -1.04069 -3.13556 -1.07414 3.11575 1.02088 -3.10321 1.08668 -1.00819 0.00061 -3.13885 3.13739 -0.00207 -0.00440 3.13407 -3.13949 -0.00101 0.00283 -3.13704 -3.14088 0.00243 -0.00651 3.13569 3.13727 -0.00371 -0.00096 3.13890 -3.13937 0.00049 0.00007 0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00004 -0.00006 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00004 -0.00005 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00111 -0.00246 -0.00264 -0.00262 -0.00251 -0.00269 -0.00266 -0.00009 0.00004 -0.00003 0.00009 0.00000 0.00012 -0.00005 0.00007 0.00067 0.00015 0.00051 0.00063 0.00061 0.00061 0.00074 0.00071 0.00062 0.00074 0.00072 0.00225 0.00212 0.00211 0.00208 0.00194 0.00193 0.00211 0.00198 0.00197 0.00193 0.00187 0.00188 0.00177 0.00171 0.00172 0.00178 0.00172 0.00173 0.00018 0.00030 0.00027 0.00027 0.00039 0.00037 0.00024 0.00036 0.00033 0.00018 0.00023 0.00021 0.00023 0.00028 0.00026 0.00025 0.00030 0.00028 -0.00024 -0.00023 -0.00023 -0.00030 -0.00029 -0.00030 -0.00031 -0.00030 -0.00030 0.00010 0.00016 -0.00002 0.00004 0.00005 0.00007 -0.00008 -0.00006 -0.00009 -0.00004 -0.00015 -0.00010 -0.00025 0.00026 -0.00018 0.00032 0.00002 -0.00003 0.00001 -0.00004 2.69094 1.87918 2.85380 2.58536 2.60324 2.49287 2.92270 2.92398 2.09612 2.09656 2.92105 2.09686 2.09676 2.91789 2.09364 2.09341 2.92168 2.09715 2.09736 2.08559 2.08576 2.91699 2.09575 2.09572 2.09017 2.09017 2.08742 2.67726 2.06432 2.65029 2.06230 2.69030 2.77013 2.66427 2.06383 2.06852 2.07880 1.82995 2.07965 2.08500 2.11715 1.93152 1.95913 1.90600 1.90481 1.91582 1.91494 1.86048 1.96785 1.91008 1.91162 1.90599 1.90670 1.85838 1.93839 1.91149 1.91256 1.91367 1.91698 1.86947 1.97187 1.91143 1.91061 1.90498 1.90487 1.85650 1.95357 1.87651 1.87640 1.93572 1.93402 1.88472 1.96743 1.90699 1.90732 1.91124 1.91132 1.85622 1.93965 1.93974 1.94239 1.87982 1.87979 1.87962 2.11428 2.05301 2.11589 2.09409 2.03926 2.14982 2.05717 2.11691 2.10910 2.09033 2.07831 2.11454 2.09333 2.09395 2.09590 2.07183 2.12942 2.08193 -3.14028 1.50536 -2.64784 -0.62244 -1.58058 0.54941 2.57481 -3.09100 0.05535 -0.00612 3.14023 3.09265 -0.05492 0.00794 -3.13963 -3.14061 -0.00015 -3.13871 -1.01373 1.01747 1.01569 3.14067 -1.11131 -1.01188 1.11310 -3.13888 3.12334 1.00715 -1.03879 -1.03667 3.13032 1.08438 1.00229 -1.11390 3.12334 3.13599 -1.01981 1.00933 1.00869 3.13608 -1.11797 -1.01742 1.10997 3.13910 -3.13734 1.05013 -1.04292 -1.02243 -3.11815 1.07199 1.02737 -1.06834 3.12179 -3.13515 -1.00595 1.01848 1.01702 -3.13696 -1.11253 -1.00526 1.12394 -3.13481 1.05237 -1.04092 -3.13579 -1.07444 3.11546 1.02059 -3.10352 1.08638 -1.00850 0.00071 -3.13869 3.13737 -0.00203 -0.00435 3.13414 -3.13957 -0.00108 0.00273 -3.13708 -3.14104 0.00233 -0.00676 3.13594 3.13709 -0.00339 -0.00094 3.13887 -3.13937 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000011 0.007196 0.001734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.121510e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 3 37 8 11 12 16 5 6 17 18 7 19 20 8 21 22 9 23 24 25 26 10 27 28 29 30 31 13 32 14 33 15 16 15 34 35 36 1.424 0.9944 1.5101 1.3681 1.3776 1.3192 1.5466 1.5473 1.1092 1.1095 1.5458 1.1096 1.1096 1.5441 1.1079 1.1078 1.5461 1.1098 1.1099 1.1037 1.1037 1.5436 1.109 1.109 1.1061 1.1061 1.1046 1.4168 1.0924 1.4024 1.0913 1.4236 1.4659 1.4099 1.0921 1.0946 1.1001 -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 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 3 8 8 11 1 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 2 2 2 6 6 25 7 7 7 10 10 27 9 9 9 29 29 30 2 2 13 2 2 14 11 11 15 12 12 15 13 13 14 3 3 13 1 2 2 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 37 11 12 12 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 13 32 32 14 33 33 15 16 16 15 34 34 14 35 35 13 36 36 104.8477 119.1653 119.4507 121.3049 110.6674 112.2535 109.2121 109.1313 109.7675 109.7146 106.5976 112.7474 109.4338 109.5349 109.2034 109.2476 106.478 111.0584 109.5199 109.5818 109.641 109.8428 107.1122 112.9816 109.5176 109.4667 109.1488 109.1396 106.3705 111.9334 107.5168 107.5087 110.9155 110.8039 107.9851 112.7253 109.2604 109.2851 109.5047 109.5097 106.354 111.1334 111.1387 111.2905 107.7065 107.7041 107.6946 121.1387 117.6303 121.2304 119.9813 116.8388 123.1788 117.8673 121.2886 120.844 119.7677 119.0794 121.1527 119.9386 119.9759 120.0854 118.7084 122.0057 119.2859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 11 11 11 12 12 12 8 8 12 12 8 8 11 11 1 1 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 2 2 32 32 2 2 33 33 11 11 16 16 11 11 15 15 12 12 34 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 3 8 8 8 8 8 8 11 11 11 11 12 12 12 12 16 16 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 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 16 6 25 26 6 25 26 13 32 13 32 14 33 14 33 13 36 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 2 25 26 2 25 26 2 25 26 10 27 28 10 27 28 10 27 28 29 30 31 29 30 31 29 30 31 15 16 15 16 15 34 15 34 14 35 14 35 3 36 3 36 13 35 13 -179.8609 86.3921 -151.5584 -35.5131 -90.4166 31.6329 147.6782 -177.0965 3.1695 -0.349 179.917 177.1962 -3.1534 0.4578 -179.8918 -179.9818 -0.0176 -179.8642 -58.1189 58.262 58.1599 179.9052 -63.7139 -58.0118 63.7335 -179.8856 178.8251 57.5839 -59.6393 -59.5158 179.243 62.0198 57.3059 -63.9353 178.8415 179.5681 -58.5379 57.7224 57.6925 179.5865 -64.1531 -58.3961 63.4979 179.7583 -179.7667 60.1505 -59.7706 -58.5966 -178.6794 61.3994 58.8506 -61.2322 178.8466 -179.6413 -57.6498 58.3431 58.2576 -179.7509 -63.758 -57.6118 64.3797 -179.6274 60.3102 -59.6269 -179.6541 -61.5434 178.5195 58.4923 -177.801 62.2619 -57.7653 0.035 -179.8429 179.7594 -0.1185 -0.2523 179.5691 -179.8796 -0.0581 0.162 -179.7391 -179.9594 0.1394 -0.3731 179.6617 179.7526 -0.2126 -0.0552 179.8458 -179.8728 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:10,9,7,5,4,6,14,15,8,12,16,11,13,3,2,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.2/rA:37ONN2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s2s6;s7;s9;s2;s2;s11;s12;s13s14;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.569745 0.000000 1.397262 4.197832 0.000000 8.205068 3.852516 6.873047 0.000000 8.981251 5.003441 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9.792830 2.579247 3.132352 3.096667 2.534235 4.778932 4.443149 0.000000 10.076696 6.608784 8.913209 2.802465 2.182809 4.242313 1.109879 5.233425 2.178854 2.794405 7.156129 7.493462 8.499499 8.777069 9.229627 9.310585 3.124266 2.568728 2.537341 3.096681 4.433942 4.784959 1.776987 0.000000 7.472989 2.121757 6.054703 2.808258 4.254735 2.195220 5.277886 1.103653 6.689211 7.814414 3.322821 2.597197 4.518661 3.980806 4.765315 5.808836 2.592544 3.124314 4.784985 4.458920 3.104958 2.543566 5.171658 5.447542 0.000000 6.231792 2.121701 4.866479 2.803539 4.238505 2.193858 5.261628 1.103720 6.665178 7.789705 2.604331 3.320988 3.999534 4.492239 4.764309 4.976342 3.146733 2.567191 4.421624 4.783763 2.540025 3.105802 5.458022 5.135751 1.785634 0.000000 10.726432 7.749841 9.679929 4.242260 2.802511 5.257562 2.179779 6.644020 1.109014 2.180771 8.179742 8.518035 9.341365 9.633262 10.012811 10.049272 4.776822 4.427521 2.568832 3.128941 5.131486 5.456522 3.093549 2.534836 7.031711 6.776534 0.000000 11.505920 7.770681 10.343681 4.250757 2.808345 5.268522 2.180091 6.663483 1.109003 2.180827 8.454944 8.285643 9.594573 9.428648 10.034767 10.504068 4.442249 4.778589 3.128608 2.581968 5.438653 5.166530 2.531043 3.093787 6.824189 7.027405 1.775502 0.000000 12.373358 9.158919 11.297128 5.307475 4.281075 6.707041 2.844365 7.811563 2.199365 1.106063 9.692223 9.975285 10.997266 11.239450 11.712466 11.752015 5.489768 5.181860 4.462727 4.813862 6.821290 7.070190 3.170927 2.613283 7.974803 7.748572 2.545152 3.108244 0.000000 13.055699 9.171569 11.870565 5.308423 4.281316 6.711083 2.839102 7.822235 2.199435 1.106068 9.922385 9.771555 11.210450 11.059314 11.727501 12.141958 5.192240 5.479822 4.806899 4.473493 7.053186 6.843853 2.613051 3.154477 7.784467 7.963584 3.108398 2.549986 1.786315 0.000000 13.192202 9.867083 12.115805 6.085813 4.771956 7.339050 3.534099 8.625712 2.200250 1.104613 10.453902 10.534207 11.672532 11.733003 12.265370 12.467189 6.253233 6.244887 4.924714 4.931771 7.433735 7.458177 3.812349 3.811473 8.783922 8.757123 2.527171 2.522651 1.785114 1.785009 0.000000 3.935783 2.109758 2.545795 4.461008 5.518076 3.304846 6.787463 2.634831 7.953127 9.240505 1.092387 3.363165 2.192112 3.881142 3.438381 2.762878 5.120458 4.312816 5.269524 5.950764 2.881884 3.980617 7.242950 6.689218 3.613574 2.352073 7.775631 8.261965 9.205098 9.617180 10.080433 0.000000 7.462614 2.108618 6.094888 4.515044 5.622078 3.369676 6.878593 2.635727 8.078398 9.356996 3.354597 1.091324 3.906357 2.198406 3.443251 5.371821 4.357271 5.132721 6.053639 5.414992 4.050056 2.987312 6.780072 7.294537 2.319938 3.592222 8.377108 7.939244 9.707380 9.324663 10.211601 4.215949 0.000000 6.950221 3.389050 5.830654 6.745607 7.713803 5.352117 9.111956 4.649840 10.187278 11.570751 3.881369 2.156017 3.451461 1.092129 2.184867 4.694012 6.780029 7.316414 7.917906 7.428168 5.643643 4.915615 9.141013 9.538523 4.661922 5.430639 10.334808 9.976325 11.946756 11.632112 12.348267 4.972379 2.530802 0.000000 4.854453 3.885601 4.048771 7.617612 8.548594 6.101210 10.026253 5.394717 11.058846 12.501208 3.431356 3.425438 2.186785 2.175595 1.094611 2.739728 7.967429 7.956720 8.443361 8.456179 5.956788 5.962048 10.298412 10.283657 5.838387 5.839016 10.969675 10.990890 12.743131 12.758009 13.250099 4.357932 4.357767 2.523616 0.000000 2.437743 4.644187 2.118620 8.020627 8.887772 6.595585 10.317197 5.968503 11.303779 12.716905 3.495142 4.920717 2.221840 4.150582 2.746499 1.100054 8.625741 8.080725 8.519532 9.040359 6.096818 6.796567 10.798515 10.362560 6.723396 6.019556 11.008930 11.427050 12.785532 13.146169 13.443137 3.854012 6.004868 4.865108 2.515096 0.000000 0.994410 6.037112 1.934507 8.235017 8.959266 7.196428 10.143943 6.771007 11.042627 12.288930 4.679348 6.961992 4.323523 6.773567 5.566702 3.068967 9.069671 7.897793 8.335236 9.454458 6.411811 7.806796 10.836959 9.872322 7.738617 6.329861 10.536215 11.450209 12.093331 12.898945 12.980552 4.139356 7.997963 7.730596 5.759041 3.407183 0.000000 0.8528258 0.1454164 0.1287088 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= 192 192 193 194 194 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 7917 LenP2D= 25148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.14D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 193 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -691.186832469100 -691.217105702065 -0.030273232964 -691.345737841320 -0.128632139255 -689.506490095063 1.839247746257 -691.386366134356 -1.879876039293 -691.452413577880 -0.066047443524 -691.489508946118 -0.037095368238 -691.493924574797 -0.004415628678 -691.494672133048 -0.000747558252 -691.494688942956 -0.000016809908 -691.494691699984 -0.000002757028 -691.494721453342 -0.000029753357 -691.494721516024 -0.000000062683 -691.494721719770 -0.000000203745 -691.494721788161 -0.000000068391 -691.494721804409 -0.000000016248 -691.494721804735 -0.000000000326 -691.494721804847 -0.000000000112 -691.494721804865 -0.000000000018 -691.494721805 19 6.891014743487e+02 -3.628823808446e+03 1.229799226756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.57504433e+00 -1.12369487e+00 2.83918912e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010694065 0.002952231 -0.004071199 -0.029871878 0.004539547 0.022493432 -0.015434609 -0.007423526 0.004950261 0.006048523 -0.000948682 -0.002552022 0.000387293 -0.001465818 0.007734075 0.000459269 0.000291114 -0.002082938 0.002846741 0.000170442 -0.008389870 -0.010446262 0.000965628 0.007760420 -0.001291014 0.000186742 0.004220936 -0.005315980 0.001371751 -0.002564309 0.002534820 0.017793224 0.001966513 0.006365905 -0.033188981 -0.013655215 0.011002282 0.029140604 0.002051652 0.003966867 -0.010707280 -0.005627552 0.013275795 -0.013098915 -0.009361292 0.016985715 -0.015535949 -0.011834009 -0.003261859 -0.005885305 0.004136968 -0.000800537 0.005275149 0.005894188 0.002080284 0.006188442 -0.004244916 -0.000729054 -0.005010515 -0.005793040 0.001851349 0.006634971 -0.003062360 -0.001004502 -0.005468233 -0.005234916 -0.002671882 -0.005935983 0.004353371 -0.000293135 0.005414224 0.005514187 -0.001792271 -0.004275558 0.001596270 -0.000261298 0.003867051 0.002913867 0.003571436 0.005382452 -0.004738686 0.000943529 -0.005411817 -0.005723580 -0.000795753 0.005152553 0.004916000 -0.003395762 -0.005040638 0.003966399 -0.006572892 0.001861543 -0.002927631 0.001416647 0.006397587 0.001779475 -0.003888791 -0.003534362 0.001417861 -0.000281082 -0.004939625 -0.001025028 0.005047370 0.001152482 -0.001732010 -0.001747252 0.000912947 0.001084642 0.000377920 0.022220498 0.005870054 0.033188981 0.008312345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.507659222659 -691.507981277366 -0.000322054707 -691.507973515575 0.000007761791 -691.507982457254 -0.000008941679 -691.507923822349 0.000058634906 -691.507923407177 0.000000415172 -691.507924071785 -0.000000664607 -691.507924092176 -0.000000020391 -691.507924146944 -0.000000054769 -691.507924148049 -0.000000001104 -691.507924148061 -0.000000000012 -691.507924148083 -0.000000000021 -691.507924148 12 6.880113190472e+02 -3.596498625391e+03 1.214484035884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.947172 -14.267028 -14.205666 -10.131142 -10.130002 -10.109232 -10.098696 -10.097436 -10.093756 -10.087107 -10.035038 -10.006284 -9.983696 -9.967085 -9.958287 -9.940953 -1.139551 -1.101273 -0.958765 -0.923552 -0.887072 -0.862291 -0.812155 -0.786978 -0.776347 -0.747880 -0.721068 -0.692738 -0.667120 -0.649253 -0.642967 -0.622564 -0.601562 -0.596386 -0.588916 -0.578460 -0.571585 -0.567214 -0.554829 -0.519438 -0.512727 -0.509763 -0.505305 -0.498427 -0.492338 -0.474331 -0.464402 -0.450986 -0.441050 -0.431265 -0.427793 -0.424143 -0.405934 -0.391573 -0.375086 -0.373955 -0.359710 -0.359110 -0.350652 -0.347638 -0.258962 -0.249094 -0.170719 -0.106064 -0.092269 -0.085846 -0.059744 -0.053932 -0.039110 -0.034209 -0.029214 -0.022180 -0.010714 -0.008500 0.002653 0.012588 0.016416 0.028076 0.040055 0.047237 0.049360 0.055633 0.059753 0.064180 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13252 0.85920 0.97009 0.93425 1.12270 0.97606 1.27894 0.38294 0.22070 0.48181 1.15933 0.83089 0.84886 0.68348 1.01847 1.01151 1.02248 0.13682 0.00711 0.31898 1.16020 0.82983 0.92995 0.81504 0.98883 0.87631 0.89631 0.21138 0.05728 0.27384 1.17430 0.81423 0.72321 0.63141 0.84070 0.92269 0.89147 0.04018 0.19295 0.13690 1.17431 0.81422 0.72390 0.62656 0.86387 0.91504 0.87392 0.06292 0.19278 0.13249 1.17430 0.81420 0.72623 0.62517 0.86057 0.92674 0.87162 0.06172 0.19492 0.11040 1.17431 0.81424 0.72492 0.61648 0.85296 0.91519 0.88344 0.04703 0.18752 0.13756 1.17437 0.81410 0.73964 0.68380 0.73253 0.98126 0.90767 0.02239 0.25310 0.11412 1.17430 0.81429 0.72423 0.61067 0.85864 0.91401 0.87836 0.05426 0.18418 0.14324 1.17425 0.81437 0.72455 0.68769 0.87318 0.91935 0.91051 0.14797 0.22302 0.21193 1.17437 0.81401 0.76546 0.54864 0.88364 0.89791 0.80339 0.07166 0.13120 0.15806 1.17440 0.81417 0.77185 0.47619 0.94069 0.85055 0.79325 0.08883 0.07532 0.15765 1.17438 0.81396 0.76296 0.42768 0.88576 0.92595 0.79341 -0.15672 -0.14981 0.11385 1.17439 0.81412 0.76020 0.54410 0.87897 0.96108 0.77741 -0.02030 0.10946 0.17304 1.17444 0.81399 0.76342 0.57331 0.92880 0.90474 0.75757 0.16849 -0.00454 0.18903 1.17434 0.81409 0.76790 0.53290 0.92982 0.85798 0.82044 0.17080 0.02959 0.19018 0.51222 0.27660 0.51216 0.27918 0.51291 0.28623 0.51287 0.28442 0.51167 0.25947 0.51149 0.25963 0.51298 0.29107 0.51297 0.29262 0.51047 0.23541 0.51013 0.23198 0.51378 0.28820 0.51373 0.28726 0.51047 0.27750 0.51043 0.27713 0.51035 0.26191 0.50369 0.17582 0.50781 0.19988 0.50582 0.21418 0.50730 0.20813 0.50183 0.22821 0.47444 0.12364 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.359204 -0.037929 -0.038961 -0.368041 -0.380010 -0.365857 -0.353650 -0.422977 -0.356184 -0.686819 -0.248343 -0.142903 0.408580 -0.172461 -0.269245 -0.288037 0.211177 0.208661 0.200862 0.202707 0.228865 0.228887 0.195959 0.194412 0.254127 0.257892 0.198019 0.199003 0.212039 0.212439 0.227737 0.320497 0.292311 0.279995 0.284572 0.269958 0.401923 1.00000 2.67583292e+00 -1.12963226e+00 2.99456622e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8013 -2.8712 0.7611 7.4216 -50.0674 -65.1750 -93.6021 -1.5409 -4.6102 4.0448 19.5474 4.4398 -23.9872 -1.5409 -4.6102 4.0448 152.1631 20.0828 4.4413 106.4332 1.0261 -31.3981 27.6990 -3.1151 5.6548 23.3859 -8252.7183 -839.1850 -312.0603 -3.4301 -64.6425 279.5998 80.5893 2.2390 13.3538 -1449.7844 -1563.4779 -270.5796 89.6972 13.8035 18.9279 0 -691.5079241 6.364E-9 1.871E-5 14.5330265,3.3009037,-17.8339302,-1.1456244,-3.4275413,3.0071736 C01 [X(C13H21N2O1)] 3.0845875 -1.2409575 0.2918619 @ 0.000062689 0.000034221 -0.000007079 -0.000017124 0.000031868 0.000008281 -0.000021571 -0.000069631 0.000062100 -0.000016240 0.000006123 0.000003239 0.000008023 -0.000003934 -0.000000653 -0.000001670 0.000012273 0.000006156 0.000005287 0.000003235 0.000000994 0.000020836 -0.000007388 -0.000005297 -0.000000498 0.000006035 0.000010051 0.000015657 -0.000004543 0.000005184 -0.000057367 -0.000008044 0.000009841 0.000001726 -0.000026396 0.000004608 0.000049994 0.000010852 -0.000063356 -0.000015889 -0.000042147 -0.000010993 0.000014732 0.000041951 -0.000001488 -0.000030025 0.000004500 0.000034543 0.000000318 -0.000012604 0.000000125 0.000001736 -0.000000523 0.000003122 0.000001514 0.000009778 -0.000001989 -0.000001549 -0.000000535 -0.000003324 0.000004828 0.000012603 -0.000003889 0.000000088 -0.000003813 -0.000015915 0.000000631 -0.000010014 0.000004034 0.000000318 0.000004636 0.000007704 -0.000003288 -0.000013740 -0.000020703 0.000000307 -0.000009271 0.000018865 -0.000002529 0.000012280 -0.000000191 -0.000003460 0.000000045 -0.000002370 -0.000001838 0.000004371 0.000017205 -0.000007179 -0.000005320 0.000002228 -0.000004556 0.000010201 0.000001243 0.000001486 0.000005859 -0.000002374 0.000001753 -0.000006470 -0.000020576 0.000006382 0.000004127 -0.000016398 0.000000003 -0.000003310 -0.000014299 0.000007747 -0.000001297 -0.000001506 -0.000021272 0.000014022 -0.000007122 200.1518999999999 AuxInfo=1/0/N:10,9,7,5,4,6,14,15,8,12,16,11,13,3,2,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.2/rA:37ONN2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s2s6;s7;s9;s2;s2;s11;s12;s13s14;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000047892 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H21N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 1 1 AuxInfo=1/0/N:10,9,7,5,4,6,14,15,8,12,16,11,13,3,2,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.2/rA:37ONN2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s2s6;s7;s9;s2;s2;s11;s12;s13s14;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16208.inp" -scrdir="/scratch/" chk=000047892-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000047892 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000070 0.000019 0.057121 0.015889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.441866e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1002.4953720797 202 468 202 60 60 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:10,9,7,5,4,6,14,15,8,12,16,11,13,3,2,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.2/rA:37ONN2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s2s6;s7;s9;s2;s2;s11;s12;s13s14;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.618938 0.000000 1.423991 4.203717 0.000000 8.208870 3.897492 6.887444 0.000000 8.979806 5.099400 7.741190 1.546625 0.000000 7.033270 2.531149 5.672911 1.547293 2.568796 0.000000 10.254944 6.437941 9.044444 2.574920 1.545751 3.952233 0.000000 6.542934 1.510137 5.128286 2.548584 3.933730 1.544091 5.123381 0.000000 11.181497 7.677133 10.045689 3.958405 2.577956 5.146728 1.546075 6.472184 0.000000 12.490427 8.996207 11.369798 5.147218 3.955299 6.487705 2.572345 7.695521 1.543604 0.000000 4.252866 1.368069 2.835862 4.656375 5.746395 3.293275 7.106629 2.483093 8.276688 9.618424 0.000000 6.394045 1.377594 5.044044 4.695713 5.812185 3.340135 7.165277 2.494794 8.353679 9.690795 2.393296 0.000000 3.637899 2.425565 2.397247 5.982687 6.975975 4.536181 8.397662 3.801296 9.490398 10.883253 1.416755 2.816712 0.000000 6.047227 2.407386 4.850346 5.996982 7.016390 4.553270 8.433403 3.788599 9.545437 10.934828 2.789649 1.402440 2.453136 0.000000 4.767134 2.791009 3.696850 6.549394 7.532672 5.047536 8.989235 4.300171 10.067887 11.487675 2.432980 2.432694 1.423617 1.409886 0.000000 2.256975 3.768318 1.319166 7.006736 7.908432 5.627511 9.305715 4.993481 10.329648 11.715428 2.512608 4.282552 1.465889 3.799941 2.513046 0.000000 8.992402 4.194111 7.626571 1.109212 2.179783 2.187548 2.801879 2.788671 4.246173 5.265501 5.176511 4.773827 6.488900 6.146523 6.891864 7.636221 0.000000 7.985425 4.178890 6.715232 1.109455 2.178914 2.187047 2.799535 2.770161 4.239614 5.256329 4.735169 5.188188 6.127834 6.476025 6.879309 7.015105 1.778846 0.000000 8.415150 5.219327 7.269699 2.182946 1.109605 2.796733 2.179194 4.221357 2.802096 4.238978 5.616780 6.056768 6.782481 7.146040 7.469559 7.548589 3.096160 2.533490 0.000000 9.377754 5.234341 8.120892 2.184215 1.109553 2.799431 2.179729 4.236211 2.808308 4.247089 5.996021 5.708912 7.112880 6.851850 7.483889 8.131239 2.535928 3.096505 1.777854 0.000000 6.304847 2.771471 5.019348 2.183379 2.793357 1.107903 4.236484 2.182129 5.257002 6.659706 3.070320 3.752633 4.239453 4.753381 4.957285 5.116977 3.100965 2.544581 2.562675 3.117417 0.000000 7.535853 2.776552 6.180342 2.184088 2.810605 1.107781 4.249790 2.184635 5.280216 6.681593 3.703041 3.137218 4.736777 4.280180 4.964110 5.933230 2.533329 3.101115 3.140952 2.584577 1.782382 0.000000 10.896677 6.626468 9.623776 2.809641 2.183373 4.248759 1.109754 5.252258 2.178880 2.799597 7.462535 7.220909 8.769899 8.544289 9.245782 9.792831 2.579248 3.132352 3.096666 2.534235 4.778932 4.443149 0.000000 10.076696 6.608784 8.913209 2.802465 2.182809 4.242312 1.109880 5.233425 2.178855 2.794405 7.156130 7.493462 8.499499 8.777068 9.229627 9.310585 3.124266 2.568728 2.537341 3.096681 4.433942 4.784959 1.776987 0.000000 7.472989 2.121757 6.054703 2.808258 4.254735 2.195220 5.277885 1.103653 6.689210 7.814414 3.322821 2.597197 4.518662 3.980806 4.765315 5.808837 2.592544 3.124313 4.784984 4.458921 3.104959 2.543566 5.171658 5.447541 0.000000 6.231792 2.121701 4.866479 2.803539 4.238506 2.193858 5.261628 1.103721 6.665178 7.789705 2.604332 3.320988 3.999535 4.492239 4.764308 4.976343 3.146733 2.567191 4.421624 4.783764 2.540026 3.105803 5.458022 5.135751 1.785634 0.000000 10.726432 7.749841 9.679929 4.242260 2.802511 5.257562 2.179779 6.644020 1.109015 2.180771 8.179742 8.518035 9.341365 9.633262 10.012811 10.049272 4.776822 4.427521 2.568833 3.128940 5.131486 5.456522 3.093549 2.534836 7.031711 6.776535 0.000000 11.505919 7.770680 10.343681 4.250756 2.808344 5.268521 2.180090 6.663482 1.109002 2.180827 8.454944 8.285643 9.594572 9.428647 10.034767 10.504068 4.442249 4.778589 3.128608 2.581967 5.438653 5.166529 2.531042 3.093787 6.824188 7.027405 1.775502 0.000000 12.373358 9.158919 11.297128 5.307475 4.281075 6.707040 2.844365 7.811563 2.199365 1.106064 9.692224 9.975285 10.997266 11.239450 11.712466 11.752015 5.489769 5.181860 4.462728 4.813862 6.821290 7.070190 3.170927 2.613283 7.974803 7.748572 2.545152 3.108244 0.000000 13.055699 9.171569 11.870565 5.308423 4.281316 6.711082 2.839102 7.822235 2.199434 1.106067 9.922385 9.771555 11.210449 11.059314 11.727501 12.141958 5.192240 5.479822 4.806899 4.473492 7.053185 6.843852 2.613051 3.154477 7.784466 7.963584 3.108397 2.549985 1.786315 0.000000 13.192202 9.867082 12.115805 6.085813 4.771956 7.339049 3.534099 8.625712 2.200250 1.104613 10.453902 10.534207 11.672532 11.733002 12.265369 12.467189 6.253233 6.244887 4.924714 4.931770 7.433735 7.458177 3.812349 3.811473 8.783922 8.757123 2.527171 2.522651 1.785114 1.785008 0.000000 3.935783 2.109758 2.545795 4.461009 5.518077 3.304846 6.787463 2.634830 7.953127 9.240505 1.092387 3.363165 2.192112 3.881141 3.438380 2.762878 5.120458 4.312816 5.269524 5.950764 2.881884 3.980617 7.242950 6.689218 3.613574 2.352073 7.775631 8.261965 9.205099 9.617180 10.080433 0.000000 7.462613 2.108617 6.094888 4.515045 5.622079 3.369676 6.878593 2.635727 8.078398 9.356996 3.354596 1.091323 3.906357 2.198405 3.443250 5.371820 4.357271 5.132721 6.053638 5.414992 4.050056 2.987312 6.780072 7.294537 2.319938 3.592222 8.377108 7.939243 9.707381 9.324663 10.211601 4.215949 0.000000 6.950221 3.389050 5.830654 6.745608 7.713803 5.352117 9.111956 4.649839 10.187278 11.570751 3.881368 2.156017 3.451462 1.092130 2.184867 4.694013 6.780029 7.316413 7.917906 7.428168 5.643643 4.915615 9.141013 9.538523 4.661922 5.430639 10.334808 9.976324 11.946757 11.632112 12.348267 4.972378 2.530802 0.000000 4.854453 3.885601 4.048771 7.617613 8.548594 6.101210 10.026253 5.394716 11.058846 12.501207 3.431356 3.425438 2.186785 2.175595 1.094611 2.739727 7.967429 7.956719 8.443361 8.456179 5.956788 5.962048 10.298412 10.283657 5.838387 5.839016 10.969675 10.990890 12.743131 12.758009 13.250098 4.357931 4.357767 2.523617 0.000000 2.437744 4.644187 2.118620 8.020627 8.887772 6.595585 10.317196 5.968502 11.303779 12.716905 3.495141 4.920716 2.221840 4.150581 2.746499 1.100054 8.625740 8.080725 8.519532 9.040359 6.096818 6.796567 10.798515 10.362560 6.723396 6.019556 11.008930 11.427049 12.785532 13.146168 13.443136 3.854012 6.004867 4.865107 2.515096 0.000000 0.994410 6.037112 1.934507 8.235017 8.959266 7.196428 10.143943 6.771007 11.042627 12.288931 4.679348 6.961992 4.323523 6.773566 5.566702 3.068967 9.069671 7.897792 8.335236 9.454459 6.411811 7.806797 10.836959 9.872322 7.738617 6.329861 10.536215 11.450209 12.093331 12.898944 12.980552 4.139356 7.997962 7.730596 5.759040 3.407183 0.000000 C13H21N2O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:10,9,7,5,4,6,14,15,8,12,16,11,13,3,2,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.2/rA:37ONN2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s2s6;s7;s9;s2;s2;s11;s12;s13s14;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8528259 0.1454164 0.1287088 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= 9591 NPrTT= 47985 LenC2= 7917 LenP2D= 25148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.14D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 193 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -691.214106252798 -691.236684520345 -0.022578267547 -691.364430032813 -0.127745512468 -689.396801696236 1.967628336576 -691.382703739615 -1.985902043378 -691.466095496081 -0.083391756466 -691.502708021027 -0.036612524946 -691.507194417551 -0.004486396524 -691.507973101314 -0.000778683763 -691.507996199694 -0.000023098380 -691.508000138472 -0.000003938779 -691.507939855094 0.000060283379 -691.507939612347 0.000000242746 -691.507940169505 -0.000000557158 -691.507940238621 -0.000000069115 -691.507940256949 -0.000000018328 -691.507940258086 -0.000000001137 -691.507940258368 -0.000000000281 -691.507940258360 0.000000000008 -691.507940258349 0.000000000010 -691.507940258 20 6.880112411240e+02 -3.596498554010e+03 1.214484000548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 939524096 MDV= 729183541 LenX= 729183541 LenY= 729142296 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390247. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 5.65D+02 1.29D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 1.54D+02 2.31D+00. 111 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 7.30D-01 1.14D-01. 110 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 2.48D-04 1.74D-03. 53 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 2.49D-08 1.35D-05. 4 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 1.06D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 8.52D-15 1.00D-09 XBig12= 3.59D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 502 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.888 20.569 193.974 -16.033 11.164 105.148 312.911 60.809 436.321 -40.527 40.819 179.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1930.400S 2017-05-13T19:19:51.000+02:00 -18.94717 -14.26703 -14.20567 -10.13114 -10.13000 -10.10923 -10.09870 -10.09744 -10.09376 -10.08711 -10.03504 -10.00628 -9.98370 -9.96709 -9.95829 -9.94095 -1.13955 -1.10127 -0.95877 -0.92355 -0.88707 -0.86229 -0.81216 -0.78698 -0.77635 -0.74788 -0.72107 -0.69274 -0.66712 -0.64925 -0.64297 -0.62256 -0.60156 -0.59639 -0.58892 -0.57846 -0.57159 -0.56721 -0.55483 -0.51944 -0.51273 -0.50976 -0.50531 -0.49843 -0.49234 -0.47433 -0.46440 -0.45099 -0.44105 -0.43127 -0.42779 -0.42414 -0.40593 -0.39157 -0.37509 -0.37395 -0.35971 -0.35911 -0.35065 -0.34764 -0.25896 -0.24909 -0.17072 -0.10606 -0.09227 -0.08585 -0.05974 -0.05393 -0.03911 -0.03421 -0.02921 -0.02218 -0.01072 -0.00850 0.00265 0.01259 0.01642 0.02808 0.04005 0.04724 0.04936 0.05563 0.05975 0.06418 0.06957 0.07524 0.08051 0.09106 0.09771 0.10102 0.10273 0.11389 0.11679 0.11937 0.12430 0.13346 0.14039 0.14739 0.14781 0.15449 0.15898 0.16675 0.16999 0.17388 0.18404 0.18534 0.19478 0.20144 0.20735 0.21687 0.21959 0.22304 0.22749 0.23224 0.23886 0.25119 0.25589 0.25936 0.26798 0.27483 0.28166 0.29577 0.30432 0.31044 0.32538 0.33267 0.35288 0.35639 0.36328 0.38092 0.39771 0.41387 0.41691 0.41934 0.43418 0.44268 0.44798 0.45180 0.46318 0.47994 0.49524 0.51245 0.53132 0.56572 0.56737 0.61988 0.64511 0.70490 0.72015 0.72582 0.74448 0.75850 0.77144 0.79411 0.80073 0.82735 0.84115 0.85099 0.86329 0.87690 0.88135 0.89015 0.91382 0.92246 0.93324 0.96181 0.96866 1.01102 1.02294 1.02580 1.03540 1.04255 1.05592 1.06871 1.07354 1.08712 1.12612 1.14682 1.19313 1.20139 1.20587 1.29792 1.29892 1.31701 1.41538 1.50019 22.14904 22.30191 22.36327 22.40096 22.43177 22.45365 22.48694 22.48958 22.52873 22.55159 22.55789 22.58547 22.59964 31.27602 31.30921 41.30577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.359203 -0.037958 -0.038955 -0.368049 -0.380018 -0.365844 -0.353661 -0.423006 -0.356193 -0.686805 -0.248330 -0.142898 0.408595 -0.172467 -0.269241 -0.288045 0.211181 0.208665 0.200867 0.202711 0.228864 0.228887 0.195963 0.194416 0.254133 0.257901 0.198022 0.199006 0.212035 0.212437 0.227733 0.320493 0.292311 0.280002 0.284569 0.269960 0.401922 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N C C C C C C C C C C C C C 0.042719 -0.037958 -0.038955 0.051797 0.023560 0.091907 0.036718 0.089028 0.040835 -0.034599 0.072163 0.149413 0.408595 0.107535 0.015328 -0.018085 1.00000 3.08571337e+00 -1.24258070e+00 2.72441207e-01 2.17887771e+02 2.05690741e+01 1.93974179e+02 -1.60325873e+01 1.11644629e+01 1.05148266e+02 -7.6572 -7.1840 -0.0005 0.0005 0.0008 5.1492 15.1470 30.3169 43.1999 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8462 30.0750 43.1395 55.8603 87.6282 92.6013 100.9947 118.1638 133.0898 142.7134 158.8114 206.9311 212.1029 238.0176 288.4577 324.0998 341.9771 372.5837 403.5654 434.0751 456.7727 471.5336 518.9747 561.4685 613.7038 648.8197 690.6460 725.6971 738.3135 767.7045 769.3442 816.5983 828.9917 893.1310 910.6394 914.9996 939.3083 943.6330 951.6419 971.2353 991.9566 1002.0047 1003.0838 1019.5520 1029.0688 1040.3778 1066.4212 1078.2937 1097.0993 1117.9896 1134.8261 1153.8713 1190.8501 1203.8502 1226.7861 1230.4513 1233.1773 1245.8113 1268.4777 1275.6363 1282.2206 1293.3193 1299.7727 1317.9598 1326.5327 1339.6006 1349.7864 1354.0048 1375.1802 1395.2404 1402.2896 1438.8398 1462.7818 1463.1987 1467.6119 1474.0701 1480.3710 1481.2581 1487.5913 1489.7345 1497.2196 1564.5676 1580.9051 1621.4412 2957.3367 2960.7677 2967.1236 2972.5500 2978.9394 2982.8147 2994.2307 3006.2013 3021.5112 3031.6729 3037.6883 3051.0503 3074.4860 3081.5808 3098.1828 3101.0358 3167.2125 3190.0122 3192.0679 3209.8670 3539.4193 4.8229 1.9437 3.5383 2.5174 2.2156 2.6235 3.6684 2.8821 2.3212 2.2958 4.9620 4.5825 3.4166 1.1125 4.2234 3.2442 3.2940 6.9895 3.4444 3.1732 3.5118 3.0065 1.1379 4.2844 4.9023 6.3066 2.0957 1.0645 1.0836 1.1370 4.6639 1.5016 1.2170 1.8952 1.3659 1.2958 1.4694 1.4631 3.1728 8.4810 4.0564 1.2669 1.3473 4.5442 3.3037 3.2517 2.6620 2.3895 2.1110 2.6083 1.8945 1.5351 1.6040 1.1486 1.2812 1.2369 1.3610 2.1238 1.2342 1.2798 1.0645 1.0997 1.1126 1.2990 1.3464 1.3285 1.4677 1.5916 4.1074 1.2117 1.7474 1.8977 1.0890 1.0710 1.0902 1.0917 1.0466 1.1135 1.3929 1.3495 1.3753 4.6872 5.6343 5.4345 1.0587 1.0588 1.0593 1.0592 1.0362 1.0586 1.0977 1.1004 1.1033 1.0592 1.1046 1.1049 1.1007 1.0993 1.0919 1.1078 1.0925 1.0941 1.0937 1.1009 1.0680 0.0006 0.0010 0.0039 0.0046 0.0100 0.0133 0.0220 0.0237 0.0242 0.0275 0.0737 0.1156 0.0906 0.0371 0.2071 0.2008 0.2270 0.5717 0.3305 0.3523 0.4317 0.3938 0.1806 0.7958 1.0878 1.5642 0.5890 0.3303 0.3480 0.3948 1.6265 0.5900 0.4928 0.8907 0.6674 0.6392 0.7639 0.7676 1.6929 4.7135 2.3516 0.7494 0.7987 2.7831 2.0613 2.0737 1.7837 1.6369 1.4970 1.9208 1.4375 1.2042 1.3402 0.9807 1.1361 1.1034 1.2194 1.9421 1.1700 1.2270 1.0312 1.0838 1.1074 1.3294 1.3959 1.4046 1.5755 1.7192 4.5765 1.3897 2.0245 2.3148 1.3729 1.3509 1.3835 1.3976 1.3513 1.4395 1.8160 1.7645 1.8165 6.7601 8.2966 8.4180 5.4556 5.4685 5.4947 5.5143 5.4175 5.5492 5.7985 5.8594 5.9345 5.7358 6.0056 6.0603 6.1302 6.1504 6.1751 6.2768 6.4572 6.5597 6.5658 6.6831 7.8828 0.6741 0.0223 0.1314 0.1554 0.2764 0.5173 0.7649 0.3129 0.5193 0.3276 0.1681 0.2580 0.9565 0.0017 0.0061 1.3390 1.2838 7.0863 0.1842 2.6420 0.7410 9.8141 172.1722 8.1612 1.1764 29.5364 44.7751 12.7517 0.5016 3.1778 10.2004 32.6900 1.6789 2.6423 0.5939 1.8269 22.6344 16.6279 32.8178 167.9551 1.3892 1.1252 0.3751 1.0747 1.2490 1.3451 0.0385 2.4301 0.9534 29.4787 40.6084 1.2531 0.4331 3.8974 13.9450 87.9028 0.1876 17.3175 0.8555 0.4948 3.8918 0.0370 0.0555 0.8234 1.8603 2.3430 0.2294 0.5792 13.1972 10.2863 37.0918 15.2154 1.1164 1.2251 7.3942 1.9862 10.4899 11.4960 18.7106 46.8072 22.5787 26.3591 103.8638 8.8433 0.7438 0.6370 2.6506 93.3131 36.0542 47.0621 0.0841 0.2975 0.4041 12.0746 21.3094 77.1589 78.3924 40.7041 2.6207 9.6292 0.6825 5.6026 1.3075 3.2632 190.4529 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.25 -0.10 0.06 -0.02 0.11 -0.01 0.18 -0.04 0.04 -0.03 0.09 0.01 -0.06 -0.02 0.00 -0.03 0.08 0.00 -0.06 -0.04 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