Gaussian 09 GINC-KIMIK2031 CBGUSER 000099575 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:17,18,16,15,13,10,14,8,12,6,7,5,11,9,4,2,3,1/CRV:1.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:39OOONC3CC3C3C3CC3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5s7;s2s5;s4;s1s9;s7s11;s7;s3s10;s13;s1;s15;s3;s6;s6;s8;s4;s10;s10;s12;s13;s13;s14;s14;s15;s2;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20195.inp" -scrdir="/scratch/" chk=000099575.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 000099575 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 10 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 11 16 9 31 14 18 6 10 22 6 8 9 19 20 8 12 13 21 11 14 23 24 12 25 15 26 27 28 29 17 30 32 33 34 35 36 37 38 39 1.3623 1.4262 1.3638 0.9706 1.4215 1.421 1.4633 1.4542 1.02 1.4932 1.395 1.3948 1.0973 1.0991 1.3948 1.3948 1.4914 1.0876 1.3949 1.5203 1.0973 1.0975 1.395 1.0875 1.5068 1.0979 1.0981 1.097 1.097 1.3377 1.0875 1.0946 1.0946 1.0934 1.0845 1.0844 1.0943 1.0943 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 11 9 14 6 6 10 6 6 8 4 4 4 5 5 19 8 8 12 5 5 7 2 2 5 4 4 4 14 14 23 1 1 9 7 7 11 7 7 7 15 15 26 3 3 3 10 10 28 13 13 17 1 1 1 32 32 33 15 15 35 3 3 3 37 37 38 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 16 31 18 10 22 22 8 9 9 5 19 20 19 20 20 12 13 13 7 21 21 5 11 11 14 23 24 23 24 24 9 12 12 11 25 25 15 26 27 26 27 27 10 28 29 28 29 29 17 30 30 32 33 34 33 34 34 35 36 36 37 38 39 38 39 39 117.0273 110.2427 111.5307 110.7077 109.4949 109.4537 119.2553 120.744 120.0006 112.3213 111.2265 109.2709 110.7088 108.4478 104.5268 120.0123 120.0346 119.953 119.9927 120.1054 119.9016 120.1557 119.8418 120.0025 110.6784 110.6584 110.9802 108.9136 108.9306 106.5638 120.6216 119.3815 119.997 119.9951 120.3585 119.6465 113.0528 109.8101 109.5497 108.3856 110.7313 104.9916 108.7496 109.5138 109.2708 110.2065 110.3637 108.7206 124.2115 117.3317 118.4497 110.6438 110.4916 108.2613 110.0808 108.6479 108.6517 120.4528 121.5023 118.0448 110.5357 110.5394 108.3509 110.167 108.587 108.5957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 11 31 31 18 18 18 14 14 14 10 10 10 22 22 22 6 6 6 22 22 22 8 8 8 9 9 9 6 6 9 9 6 6 8 8 12 12 13 13 8 8 13 13 8 8 8 12 12 12 2 2 5 5 4 4 4 23 23 23 24 24 24 1 1 9 9 7 7 26 26 27 27 13 13 30 30 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 15 15 15 15 11 11 16 16 16 9 9 14 14 14 18 18 18 6 6 6 6 6 6 10 10 10 10 10 10 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 17 17 17 17 9 12 32 33 34 5 11 10 28 29 37 38 39 5 19 20 5 19 20 14 23 24 14 23 24 4 19 20 4 19 20 7 21 7 21 2 11 2 11 5 21 5 21 11 25 11 25 15 26 27 15 26 27 1 12 1 12 3 28 29 3 28 29 3 28 29 7 25 7 25 17 30 17 30 17 30 35 36 35 36 -89.9997 89.9358 60.4906 -61.683 179.4459 -23.7391 156.1584 179.0815 58.5982 -60.3898 -61.2807 60.9611 179.8466 -179.5575 -54.8388 60.05 59.677 -175.6043 -60.7155 -178.2274 60.9368 -57.1551 -57.4374 -178.2732 63.6349 -89.9994 144.9971 30.868 89.9364 -35.0671 -149.1962 179.9424 0.1459 0.0061 -179.7904 -0.0444 -179.9418 179.8909 -0.0064 -0.0058 179.7912 179.9172 -0.2858 0.0058 -179.9536 -179.9173 0.1233 90.0763 -148.7494 -33.9349 -90.0006 31.1736 145.9881 0.0439 -179.8912 179.9416 0.0064 179.2624 -60.683 59.4107 -58.8715 61.1831 -178.7232 56.984 177.0385 -62.8678 -179.942 0.0176 -0.0061 179.9535 -117.5557 63.4262 120.4676 -58.5505 5.8055 -173.2126 -179.5219 0.5746 -0.514 179.5826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 234 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9690 LenP2D= 30437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.73D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00301 0.00500 0.00552 0.00728 0.00849 0.01039 0.01118 0.01413 0.01416 0.01625 0.01696 0.01912 0.02093 0.02155 0.02169 0.02257 0.02349 0.02388 0.02650 0.02750 0.02923 0.02997 0.04549 0.04930 0.05313 0.05570 0.05694 0.05914 0.06424 0.06906 0.09112 0.09691 0.10035 0.10116 0.10280 0.10600 0.10797 0.10955 0.11117 0.11737 0.12750 0.13490 0.13983 0.15044 0.15754 0.15928 0.15938 0.16000 0.16007 0.16029 0.16037 0.16051 0.16258 0.16407 0.19061 0.20104 0.21565 0.22069 0.22361 0.22632 0.23091 0.23352 0.23627 0.23870 0.24553 0.24957 0.25578 0.26680 0.28845 0.30456 0.31362 0.31669 0.32287 0.33536 0.33891 0.33916 0.33953 0.33990 0.34003 0.34020 0.34075 0.34256 0.34320 0.34332 0.34398 0.34415 0.34563 0.34642 0.35113 0.35147 0.35296 0.35473 0.35626 0.37011 0.38074 0.40044 0.41547 0.41866 0.42292 0.43341 0.44673 0.46038 0.46374 0.46639 0.47743 0.49046 0.56239 0.58664 0.69798 0.96688 RFO step: Lambda=-2.74418228D-08. 1 2 0.00046109 0.00000023 0.00000024 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.65586 2.79069 2.64203 1.99802 2.76213 2.76316 2.84460 2.81207 1.95133 2.87539 2.66612 2.70151 2.09597 2.09673 2.67732 2.67078 2.89173 2.07365 2.69461 2.89756 2.08727 2.09962 2.67259 2.07086 2.86871 2.09532 2.09530 2.10179 2.10830 2.56488 2.08060 2.08058 2.09409 2.08081 2.07101 2.07431 2.09885 2.09949 2.08044 2.07180 1.83004 1.96275 1.99481 1.91491 1.93848 2.11558 2.06149 2.10333 1.93297 1.84668 1.95473 1.91762 1.93529 1.87335 2.06426 2.11202 2.10674 2.11001 2.08788 2.08520 2.09229 2.11590 2.07469 1.93000 1.88964 1.96052 1.90402 1.90181 1.87640 2.17808 2.01845 2.08426 2.12955 2.10999 2.04363 1.98512 1.89355 1.92178 1.90369 1.89832 1.85700 1.85355 1.93713 1.92581 1.92734 1.93395 1.88660 2.18267 2.01604 2.08447 1.93797 1.92563 1.82635 1.91445 1.94307 1.91492 2.12490 2.11959 2.03868 1.94539 1.94593 1.85393 1.89927 1.90959 1.90899 -0.73601 2.48059 1.05613 -1.07029 -3.12887 -0.32458 2.84401 3.10623 1.01094 -1.07999 -1.05690 1.06940 -3.13555 -2.96213 -0.88492 1.15081 1.13066 -3.07532 -1.03960 3.07326 0.98821 -1.08108 -1.03197 -3.11702 1.09687 -2.48807 1.76127 -0.30677 0.73327 -1.30058 2.91457 -3.03837 0.08897 0.02157 -3.13427 -0.05756 3.05767 -3.11999 -0.00475 -0.02045 3.13537 3.10211 -0.02526 0.00289 -3.13247 -3.11972 0.02810 0.83661 2.95837 -1.29901 -2.32448 -0.20273 1.82308 0.03848 3.10244 -3.07638 -0.01242 3.09833 -1.08322 1.00665 -1.10850 0.99313 3.08301 0.93534 3.03698 -1.15633 3.08439 -0.06321 0.01350 -3.13409 -2.16859 0.97306 1.99849 -1.14305 -0.02008 3.12157 -3.12636 0.00843 0.01517 -3.13322 0.00001 0.00002 -0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 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 -0.00001 -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 -0.00001 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 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00016 -0.00013 -0.00015 -0.00008 -0.00004 -0.00006 0.00025 0.00019 0.00020 0.00015 0.00010 0.00011 0.00018 0.00018 0.00015 0.00005 0.00006 0.00003 -0.00020 -0.00011 -0.00007 0.00001 -0.00007 0.00011 -0.00019 -0.00001 0.00007 -0.00002 0.00023 0.00015 0.00002 0.00002 -0.00014 -0.00015 -0.00020 -0.00038 -0.00043 -0.00003 -0.00021 -0.00026 0.00009 0.00028 -0.00009 0.00010 -0.00014 -0.00011 -0.00013 -0.00007 -0.00005 -0.00006 -0.00009 -0.00006 -0.00008 0.00006 0.00006 -0.00011 -0.00010 0.00005 0.00008 0.00021 0.00024 0.00023 0.00026 0.00011 0.00003 0.00007 0.00000 0.00003 0.00006 -0.00007 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00005 0.00005 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00001 -0.00002 -0.00001 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-0.00001 -0.00002 -0.00027 -0.00028 -0.00113 -0.00122 -0.00120 0.00004 0.00000 -0.00019 -0.00020 -0.00020 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00006 0.00007 0.00006 0.00003 0.00036 0.00030 0.00033 0.00027 0.00021 0.00024 -0.00004 0.00000 -0.00004 -0.00003 0.00001 -0.00003 -0.00005 -0.00001 -0.00006 -0.00003 -0.00010 -0.00005 -0.00008 -0.00004 0.00008 0.00005 0.00027 0.00024 -0.00001 -0.00001 -0.00020 -0.00020 -0.00025 -0.00035 -0.00042 -0.00005 -0.00015 -0.00023 0.00015 0.00016 0.00010 0.00011 -0.00009 -0.00008 -0.00010 -0.00005 -0.00003 -0.00005 -0.00004 -0.00003 -0.00005 -0.00009 -0.00008 -0.00009 -0.00008 -0.00001 0.00005 0.00005 0.00010 0.00009 0.00015 -0.00002 0.00006 -0.00008 0.00000 2.65589 2.79074 2.64191 1.99829 2.76210 2.76314 2.84466 2.81209 1.95136 2.87537 2.66617 2.70147 2.09597 2.09674 2.67727 2.67085 2.89173 2.07365 2.69470 2.89757 2.08726 2.09963 2.67254 2.07087 2.86865 2.09535 2.09528 2.10179 2.10831 2.56486 2.08063 2.08058 2.09408 2.08082 2.07101 2.07431 2.09885 2.09949 2.08044 2.07177 1.83005 1.96276 1.99481 1.91486 1.93845 2.11552 2.06147 2.10341 1.93291 1.84666 1.95472 1.91765 1.93536 1.87334 2.06424 2.11220 2.10659 2.10999 2.08787 2.08523 2.09229 2.11597 2.07462 1.93000 1.88966 1.96048 1.90405 1.90181 1.87639 2.17806 2.01847 2.08427 2.12958 2.10999 2.04360 1.98511 1.89356 1.92178 1.90361 1.89846 1.85694 1.85356 1.93713 1.92582 1.92735 1.93393 1.88659 2.18286 2.01595 2.08438 1.93795 1.92555 1.82638 1.91456 1.94301 1.91493 2.12482 2.11968 2.03866 1.94539 1.94594 1.85394 1.89928 1.90958 1.90897 -0.73628 2.48031 1.05500 -1.07151 -3.13007 -0.32454 2.84401 3.10604 1.01074 -1.08019 -1.05692 1.06939 -3.13557 -2.96214 -0.88494 1.15075 1.13073 -3.07525 -1.03957 3.07362 0.98852 -1.08075 -1.03170 -3.11680 1.09712 -2.48811 1.76126 -0.30682 0.73324 -1.30057 2.91453 -3.03842 0.08896 0.02151 -3.13429 -0.05766 3.05762 -3.12007 -0.00479 -0.02036 3.13542 3.10238 -0.02502 0.00288 -3.13249 -3.11992 0.02789 0.83636 2.95802 -1.29944 -2.32454 -0.20288 1.82285 0.03863 3.10260 -3.07628 -0.01231 3.09823 -1.08330 1.00655 -1.10855 0.99310 3.08296 0.93530 3.03695 -1.15638 3.08431 -0.06328 0.01341 -3.13418 -2.16860 0.97311 1.99853 -1.14294 -0.01999 3.12171 -3.12638 0.00850 0.01509 -3.13322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.002968 0.000461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.963989e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 10 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 11 16 9 31 14 18 6 10 22 6 8 9 19 20 8 12 13 21 11 14 23 24 12 25 15 26 27 28 29 17 30 32 33 34 35 36 37 38 39 1.4054 1.4768 1.3981 1.0573 1.4617 1.4622 1.5053 1.4881 1.0326 1.5216 1.4109 1.4296 1.1091 1.1095 1.4168 1.4133 1.5302 1.0973 1.4259 1.5333 1.1045 1.1111 1.4143 1.0959 1.5181 1.1088 1.1088 1.1122 1.1157 1.3573 1.101 1.101 1.1081 1.1011 1.0959 1.0977 1.1107 1.111 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 11 9 14 6 6 10 6 6 8 4 4 4 5 5 19 8 8 12 5 5 7 2 2 5 4 4 4 14 14 23 1 1 9 7 7 11 7 7 7 15 15 26 3 3 3 10 10 28 13 13 17 1 1 1 32 32 33 15 15 35 3 3 3 37 37 38 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 16 31 18 10 22 22 8 9 9 5 19 20 19 20 20 12 13 13 7 21 21 5 11 11 14 23 24 23 24 24 9 12 12 11 25 25 15 26 27 26 27 27 10 28 29 28 29 29 17 30 30 32 33 34 33 34 34 35 36 36 37 38 39 38 39 39 118.7053 104.8536 112.4571 114.2941 109.7165 111.067 121.2136 118.1146 120.5122 110.7511 105.8072 111.9975 109.8715 110.8837 107.3353 118.2736 121.0097 120.7075 120.8947 119.6268 119.4734 119.8793 121.2323 118.8707 110.581 108.2682 112.3297 109.0921 108.9656 107.5097 124.795 115.6487 119.4194 122.0143 120.8933 117.0914 113.7391 108.4925 110.1098 109.0733 108.7656 106.3984 106.2006 110.9895 110.3409 110.4287 110.807 108.094 125.0578 115.5108 119.4314 111.0375 110.3305 104.6422 109.6897 111.3296 109.717 121.7475 121.4435 116.8078 111.4627 111.4937 106.2224 108.8204 109.4112 109.3772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 11 11 11 31 31 18 18 18 14 14 14 10 10 10 22 22 22 6 6 6 22 22 22 8 8 8 9 9 9 6 6 9 9 6 6 8 8 12 12 13 13 8 8 13 13 8 8 8 12 12 12 2 2 5 5 4 4 4 23 23 23 24 24 24 1 1 9 9 7 7 26 26 27 27 13 13 30 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 15 15 15 11 11 16 16 16 9 9 14 14 14 18 18 18 6 6 6 6 6 6 10 10 10 10 10 10 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 17 17 17 9 12 32 33 34 5 11 10 28 29 37 38 39 5 19 20 5 19 20 14 23 24 14 23 24 4 19 20 4 19 20 7 21 7 21 2 11 2 11 5 21 5 21 11 25 11 25 15 26 27 15 26 27 1 12 1 12 3 28 29 3 28 29 3 28 29 7 25 7 25 17 30 17 30 17 30 35 36 35 -42.17 142.1273 60.5118 -61.3234 -179.2712 -18.5972 162.9497 177.9739 57.9228 -61.8791 -60.5557 61.272 -179.6538 -169.7173 -50.702 65.9363 64.7819 -176.2027 -59.5644 176.0849 56.6204 -61.9414 -59.1275 -178.592 62.8462 -142.5557 100.9132 -17.5768 42.0134 -74.5177 166.9923 -174.086 5.0977 1.2359 -179.5803 -3.2978 175.1918 -178.762 -0.2724 -1.1715 179.6435 177.7376 -1.4474 0.1655 -179.4775 -178.7471 1.61 47.9344 169.502 -74.428 -133.1831 -11.6154 104.4546 2.2046 177.7569 -176.2638 -0.7115 177.521 -62.0641 57.6771 -63.5126 56.9022 176.6434 53.5913 174.0061 -66.2527 176.7227 -3.6214 0.7737 -179.5704 -124.251 55.7524 114.5048 -65.4918 -1.1507 178.8527 -179.1273 0.4832 0.8692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:17,18,16,15,13,10,14,8,12,6,7,5,11,9,4,2,3,1/CRV:1.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:39OOONC3CC3C3C3CC3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5s7;s2s5;s4;s1s9;s7s11;s7;s3s10;s13;s1;s15;s3;s6;s6;s8;s4;s10;s10;s12;s13;s13;s14;s14;s15;s2;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.767409 0.000000 9.039410 6.601712 0.000000 5.566722 3.455651 3.678227 0.000000 3.664520 2.390956 6.095163 2.455703 0.000000 4.906133 2.845152 4.791755 1.463303 1.493162 0.000000 3.654766 4.153403 8.106656 4.513574 2.415891 3.777141 0.000000 4.152049 3.662407 6.818995 3.281763 1.394966 2.492250 1.394768 0.000000 2.395256 1.363779 6.857407 3.300669 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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H 1S|2S 1.13215 0.85961 0.93049 0.88765 1.30970 1.14755 1.03326 0.44095 0.31258 0.21792 1.13220 0.85954 0.94423 0.87833 1.03346 1.14431 1.31515 0.20906 0.35809 0.51841 1.13228 0.85949 0.93964 0.88856 0.96319 1.35128 1.13777 0.14154 0.46906 0.36781 1.15936 0.83095 0.83731 0.75619 0.90827 1.08412 1.06045 0.08469 0.25962 0.28874 1.17425 0.81385 0.74840 0.35083 0.90216 0.92151 0.81833 -0.10639 -0.19926 0.18052 1.17422 0.81414 0.72440 0.70207 0.87080 0.95332 0.85848 0.06834 0.34177 0.12256 1.17432 0.81394 0.75599 0.33815 0.91145 0.90656 0.80083 -0.23904 -0.22062 0.14396 1.17432 0.81390 0.74743 0.56497 0.91688 0.92329 0.80593 0.17731 0.23922 0.25793 1.17430 0.81380 0.76808 0.32669 0.90926 0.82621 0.85475 0.10043 0.12333 0.19083 1.17425 0.81420 0.73440 0.60406 0.80577 0.95788 0.90223 0.02688 0.24952 0.11125 1.17430 0.81387 0.76677 0.27884 0.90894 0.83023 0.85033 -0.02888 -0.03121 0.17168 1.17431 0.81393 0.74824 0.56025 0.93006 0.91476 0.80512 0.24752 0.13916 0.25275 1.17417 0.81413 0.72356 0.72611 0.92586 0.90375 0.89218 0.22149 0.15367 0.13388 1.17435 0.81413 0.74731 0.59087 0.74362 0.96199 0.91050 0.01722 0.18571 0.13455 1.17449 0.81410 0.76527 0.42610 0.77532 0.90618 0.89613 0.19622 0.03785 0.03991 1.17431 0.81432 0.74873 0.67003 0.97928 0.96779 0.71145 0.20123 0.19900 0.06366 1.17442 0.81427 0.75568 0.56459 0.79138 0.90803 0.93091 0.25891 0.13635 0.25933 1.17430 0.81432 0.75094 0.64180 0.87090 0.95374 0.84064 0.14976 0.18038 0.13113 0.51946 0.25265 0.52144 0.24800 0.52071 0.23152 0.51044 0.23313 0.51836 0.25426 0.51999 0.27790 0.51651 0.22140 0.51503 0.26619 0.51608 0.27365 0.52000 0.27385 0.52269 0.30282 0.52087 0.24750 0.48831 0.12920 0.51811 0.25421 0.51979 0.27118 0.51745 0.24948 0.51796 0.26279 0.51854 0.26130 0.51959 0.27757 0.51984 0.27971 0.51764 0.24559 -1.8864 2.6033 2.2923 3.9484 -103.5885 -112.5167 -103.8929 1.0559 -1.8731 -5.2836 3.0775 -5.8507 2.7731 1.0559 -1.8731 -5.2836 -4.8020 4.3846 -2.5871 -19.5945 5.7247 72.8263 12.2916 -9.8449 13.1598 -23.5951 -6391.1822 -2485.3107 -612.4553 -141.0075 -334.9882 -32.3345 -49.3128 32.0223 8.4643 -1600.2457 -1172.4321 -448.6238 -1.3641 47.4479 -11.6477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:17,18,16,15,13,10,14,8,12,6,7,5,11,9,4,2,3,1/CRV:1.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:39OOONC3CC3C3C3CC3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5s7;s2s5;s4;s1s9;s7s11;s7;s3s10;s13;s1;s15;s3;s6;s6;s8;s4;s10;s10;s12;s13;s13;s14;s14;s15;s2;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.953483 0.000000 8.476146 5.558643 0.000000 5.250398 2.584129 3.726988 0.000000 3.781342 2.447405 6.183937 2.490824 0.000000 5.036555 2.847014 4.909940 1.505298 1.521589 0.000000 3.708903 4.261917 8.613194 4.894975 2.459766 3.858146 0.000000 4.234733 3.737976 7.385355 3.727819 1.410851 2.555532 1.416779 0.000000 2.509111 1.398104 6.416749 2.894672 1.429579 2.531605 2.864308 2.466225 0.000000 6.581029 3.723175 2.395433 1.488084 3.836616 2.514655 6.266097 5.010023 4.274672 0.000000 1.405421 2.460762 7.796118 4.286995 2.458751 3.839005 2.473235 2.834586 1.425926 5.692481 0.000000 2.386648 3.739924 8.765110 5.089854 2.810978 4.329277 1.413315 2.429338 2.452464 6.523102 1.414273 0.000000 4.939819 5.791505 9.936112 6.254369 3.865398 5.116978 1.530236 2.565683 4.394212 7.570783 3.872179 2.558883 0.000000 7.102225 4.237560 1.461655 2.483880 4.959310 3.856953 7.357124 6.208066 5.084198 1.533323 6.431342 7.424795 8.725313 0.000000 6.073857 6.575337 10.069958 6.520993 4.424206 5.444469 2.552733 3.064087 5.212350 7.767036 4.919799 3.730405 1.518054 8.911298 0.000000 1.476771 2.909821 8.068581 5.259588 4.451460 5.464086 4.881319 5.183480 3.062068 6.486305 2.479878 3.653247 6.185485 6.684646 7.156424 0.000000 7.317700 7.592343 10.613534 7.235343 5.278214 6.056464 3.665792 3.898287 6.258460 8.335005 6.111892 4.951002 2.552197 9.573922 1.357278 8.427612 0.000000 9.288906 6.453135 1.462199 4.907741 7.383329 6.219544 9.787595 8.626283 7.446026 3.736814 8.760999 9.820430 11.149388 2.430487 11.283118 8.676308 11.888799 0.000000 5.307036 3.035105 4.923334 2.098978 2.166272 1.109140 4.369938 3.152159 2.931263 2.645700 4.215606 4.770151 5.603723 4.055311 6.097633 5.788326 6.630618 6.275773 0.000000 5.925363 3.923776 5.160913 2.179036 2.179439 1.109541 4.088669 2.675621 3.453083 2.859502 4.633418 4.860198 5.107506 4.273747 5.157911 6.422109 5.561939 6.527239 1.787356 0.000000 5.331676 4.618652 7.508243 4.054596 2.173778 2.765553 2.177443 1.097331 3.457467 5.151861 3.931905 3.425887 2.768201 6.457576 2.825033 6.260218 3.309284 8.816734 3.347276 2.431643 0.000000 5.375450 3.008475 4.016532 1.032601 2.741581 2.093078 4.899551 3.799718 3.151932 2.094122 4.404132 5.118366 6.199121 2.705780 6.291786 5.294605 7.046631 5.059464 2.966729 2.477831 4.097469 0.000000 6.682527 3.797660 2.655906 2.113016 4.062686 2.723841 6.497059 5.260850 4.435349 1.104534 5.849639 6.716507 7.810931 2.163097 8.156550 6.667092 8.689489 4.011398 2.381091 3.183603 5.424110 2.985556 0.000000 7.399475 4.656152 2.573651 2.169153 4.267779 2.830311 6.576871 5.227666 4.985382 1.111072 6.384613 7.042191 7.743697 2.166316 7.751193 7.400644 8.162238 3.972434 3.038857 2.729187 5.137459 2.507114 1.786879 0.000000 2.539420 4.604628 9.795109 6.146665 3.906388 5.424067 2.188327 3.434358 3.427778 7.587724 2.147717 1.095853 2.782994 8.433081 4.031865 3.852779 5.276805 10.806360 5.835180 5.943485 4.348278 6.139317 7.772839 8.127895 0.000000 4.842654 6.235560 10.733329 7.014076 4.612669 5.983535 2.155778 3.451505 4.859305 8.394964 4.030217 2.618789 1.108794 9.460270 2.152669 6.108923 3.220866 11.887462 6.475492 6.080301 3.818125 6.916037 8.646790 8.646735 2.385846 0.000000 5.476133 6.236998 10.292412 6.679454 4.265635 5.389212 2.176635 2.975995 4.874220 7.899013 4.428722 3.182119 1.108783 9.160480 2.148684 6.816393 2.655164 11.570899 5.685971 5.339020 3.006567 6.766795 8.006847 8.040822 3.388238 1.775665 0.000000 6.606544 3.777311 2.130280 2.764576 5.043570 4.152644 7.412579 6.393331 4.860553 2.186005 6.132807 7.274235 8.861838 1.112220 9.209999 6.046746 9.983658 2.695100 4.251219 4.804449 6.811274 3.090376 2.489759 3.095028 8.224630 9.510370 9.306476 0.000000 7.218756 4.546081 2.124815 2.736905 5.131631 4.176179 7.392222 6.289132 5.270766 2.193429 6.538626 7.472724 8.716304 1.115666 8.767327 6.723601 9.458333 2.717782 4.633302 4.483543 6.523717 2.517857 3.098190 2.560584 8.452618 9.413741 9.263812 1.803473 0.000000 6.022529 6.516705 9.902237 6.403272 4.513996 5.536699 2.861105 3.316299 5.209607 7.688258 4.918217 3.842240 2.226290 8.696363 1.101006 6.937705 2.126741 11.032264 6.341326 5.269579 3.194965 6.009468 8.209596 7.678509 4.134874 2.601074 3.113352 9.002099 8.421984 0.000000 3.950732 1.057307 4.562863 1.601949 2.418747 2.254505 4.642161 3.818938 1.957161 2.682554 3.273305 4.399369 6.146433 3.234181 6.736320 3.840321 7.649196 5.528462 2.524889 3.295603 4.513116 2.142247 2.873004 3.630204 5.360526 6.724300 6.588315 2.914122 3.574540 6.643500 0.000000 2.135507 2.225550 7.159388 4.632297 4.263491 5.011431 5.227797 5.249139 2.863470 5.715097 2.795682 4.157938 6.652420 5.825341 7.589816 1.100996 8.795299 7.734791 5.233076 6.043232 6.284079 4.788608 5.827145 6.701025 4.575211 6.737502 7.216047 5.101975 5.966548 7.408157 3.108398 0.000000 2.132129 3.286714 8.072013 5.262834 4.571063 5.586524 4.930983 5.228368 3.324532 6.538046 2.793810 3.798343 6.180374 6.641993 6.962147 1.108145 8.265862 8.623125 6.101612 6.449360 6.260084 5.080818 6.895848 7.383288 3.993178 6.078913 6.955484 6.088683 6.496354 6.578958 4.037898 1.806190 0.000000 2.053146 3.880829 8.963952 6.310459 5.479087 6.507817 5.702479 6.145489 4.078808 7.484588 3.344614 4.373881 6.904717 7.614929 7.958901 1.101118 9.248454 9.491333 6.756407 7.482978 7.236209 6.374389 7.603039 8.433158 4.341829 6.694287 7.496045 6.893137 7.678478 7.760680 4.836957 1.818400 1.806591 0.000000 8.161626 8.295601 10.903344 7.688288 5.963405 6.604191 4.561477 4.651911 7.005205 8.718673 6.940426 5.836129 3.549883 9.912121 2.146770 9.180170 1.095930 12.152626 7.257257 5.984940 3.961865 7.396254 9.162434 8.435092 6.177738 4.143995 3.748549 10.410060 9.707199 2.475133 8.258836 9.536226 8.919510 10.033543 0.000000 7.652197 7.916906 10.955367 7.612383 5.583301 6.302845 3.987265 4.202210 6.589279 8.644564 6.453784 5.281994 2.818556 9.975592 2.145109 8.861640 1.097680 12.287784 6.709938 5.808881 3.565711 7.561235 8.872200 8.467310 5.593341 3.518166 2.460633 10.373769 9.971492 3.114140 7.997062 9.191986 8.825523 9.651701 1.868435 0.000000 8.989549 6.229565 2.135422 5.119006 7.508688 6.467504 9.902540 8.829892 7.366747 4.096426 8.618608 9.782437 11.329805 2.722192 11.593501 8.268682 12.290376 1.110661 6.456469 6.943244 9.144681 5.343659 4.233211 4.585374 10.721195 12.003297 11.756572 2.510743 3.121661 11.350217 5.415194 7.276165 8.281790 8.994055 12.630468 12.679515 0.000000 9.458146 6.735208 2.136067 5.123699 7.591717 6.510007 9.911172 8.781098 7.660469 4.123233 8.926857 9.949702 11.242579 2.728413 11.271670 8.777122 11.898028 1.111001 6.744549 6.756205 8.962602 5.048825 4.643721 4.271326 10.914335 11.950508 11.752583 3.086994 2.541049 10.918600 5.810408 7.906962 8.583960 9.608230 12.087721 12.386007 1.806665 0.000000 10.280951 7.400633 2.061426 5.761793 8.229282 6.970505 10.656225 9.442143 8.374433 4.456267 9.720618 10.753964 11.987792 3.349323 12.092402 9.710714 12.618815 1.100920 6.935660 7.191914 9.555728 5.969882 4.594542 4.523647 11.760994 12.770937 12.353828 3.683324 3.698047 11.881725 6.462651 8.750045 9.693557 10.519449 12.857074 12.972919 1.805088 1.804987 0.000000 0.5465913 0.1715970 0.1348630 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= 214 214 214 214 214 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9576 LenP2D= 30129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.92D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 211 212 212 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.017961119016 -825.121088880347 -0.103127761332 -825.312585393301 -0.191496512954 -825.326688725898 -0.014103332598 -825.333371413460 -0.006682687561 -825.334783480424 -0.001412066965 -825.334809348052 -0.000025867627 -825.334815086185 -0.000005738133 -825.334930344247 -0.000115258063 -825.334930256868 0.000000087379 -825.334930673139 -0.000000416271 -825.334930749006 -0.000000075867 -825.334930758203 -0.000000009197 -825.334930758523 -0.000000000320 -825.334930758571 -0.000000000048 -825.334930758581 -0.000000000010 -825.334930759 16 8.226681328007e+02 -4.507211933886e+03 1.568590929895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.42160199e-01 1.02419837e+00 9.01865867e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019640373 -0.030039717 -0.015220100 0.003106774 -0.032815492 0.005584147 -0.008847915 -0.004347978 -0.027794044 0.000272620 -0.015740528 0.009022773 -0.006535411 0.011993801 -0.006503924 0.004535038 0.005359893 -0.010150624 0.006269859 0.005902091 -0.001370536 -0.000414286 0.000199698 0.000595496 -0.001811997 0.011080527 0.000173537 -0.012976706 0.000176496 0.001596368 0.002838911 0.010893709 0.001458469 0.001183819 0.000060132 0.000480241 0.009912697 0.009837476 -0.004058926 0.010701158 -0.004320202 0.000294320 0.004210520 -0.006563492 -0.004988544 -0.002211594 -0.004897549 0.013304868 -0.004545970 0.011331829 0.004055852 -0.012302469 0.001400795 0.002536949 -0.005912140 -0.007034966 0.000526645 0.000978724 0.006919995 -0.011345284 -0.002611050 0.005110860 -0.002817968 0.005969228 0.005342379 0.007735359 -0.000008193 -0.005729875 -0.000632829 -0.005664333 0.007781775 -0.010117521 0.005307296 -0.002283298 0.001069585 0.007166217 -0.002717488 -0.000372147 -0.002836618 0.006417340 -0.001365820 0.004994751 -0.005882447 0.008373078 0.005854317 0.010393747 0.006449477 0.002701995 -0.006824602 0.005732977 -0.017381454 0.001581543 0.001910042 -0.008059207 -0.000081910 0.004786758 0.003028236 0.007047963 0.007325742 0.002858962 -0.004711183 -0.001790418 -0.001415393 0.005970840 0.005740988 -0.003256280 0.005329200 -0.005812999 -0.000715611 -0.005383887 0.011088696 0.000454666 0.009567478 0.008048968 -0.004479533 -0.000324953 -0.003549649 0.032815492 0.008222857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -825.376343308433 -825.376396785122 -0.000053476690 -825.376396148479 0.000000636643 -825.376491372266 -0.000095223786 -825.376491517914 -0.000000145649 -825.376491643422 -0.000000125508 -825.376491764949 -0.000000121527 -825.376491768970 -0.000000004021 -825.376491769559 -0.000000000589 -825.376491769633 -0.000000000074 -825.376491769605 0.000000000028 -825.376491770 11 8.212989738649e+02 -4.479166544677e+03 1.555677368927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 V V V V V V V V V V V V -18.774293 -18.765416 -18.747135 -14.028232 -9.958735 -9.948081 -9.945300 -9.944475 -9.944264 -9.942020 -9.920814 -9.906422 -9.902671 -9.899749 -9.896584 -9.890358 -9.888067 -9.887867 -0.944240 -0.943587 -0.925493 -0.854480 -0.767268 -0.719731 -0.706266 -0.677720 -0.663749 -0.628293 -0.608111 -0.602062 -0.594272 -0.566246 -0.531603 -0.515931 -0.491596 -0.481664 -0.458753 -0.447093 -0.439482 -0.434970 -0.423312 -0.408639 -0.405222 -0.401576 -0.391021 -0.385726 -0.383960 -0.375637 -0.372115 -0.361569 -0.358359 -0.345758 -0.336490 -0.332329 -0.328206 -0.314923 -0.304389 -0.300061 -0.288782 -0.280483 -0.277742 -0.257431 -0.236559 -0.221950 -0.217519 -0.212418 -0.190643 -0.164657 -0.030594 -0.016160 -0.010999 0.025257 0.048605 0.061366 0.081150 0.086418 0.091517 0.102475 0.108214 0.113749 0.118079 0.124241 0.129837 0.130812 0.134218 0.138260 0.145465 0.157571 0.160427 0.161570 0.164966 0.169928 0.173763 0.175824 0.179850 0.189668 0.190618 0.197400 0.201684 0.206881 0.209589 0.226041 0.229299 0.232040 0.234670 0.245755 0.249055 0.257846 0.262271 0.264870 0.275480 0.280411 0.294527 0.296422 0.298566 0.299689 0.309832 0.314319 0.318554 0.324001 0.328751 0.331586 0.338527 0.343673 0.359416 0.365791 0.375222 0.387682 0.396560 0.398640 0.407969 0.414184 0.429447 0.432724 0.446260 0.454556 0.459971 0.465629 0.473061 0.481512 0.508883 0.517775 0.525445 0.552423 0.564187 0.577027 0.588953 0.606701 0.620930 0.638878 0.653790 0.670846 0.684356 0.713015 0.733569 0.742738 0.770496 0.787733 0.815826 0.827314 0.835087 0.839788 0.851058 0.856444 0.869016 0.881240 0.899168 0.906244 0.922759 0.934740 0.964579 0.967836 0.980817 0.991120 1.002975 1.022988 1.029513 1.038908 1.047301 1.048456 1.063860 1.064858 1.081709 1.095301 1.097408 1.133880 1.143630 1.154125 1.172437 1.181126 1.192531 1.201543 1.220270 1.246188 1.288857 1.314115 1.324175 1.356123 1.382677 1.425989 1.538269 1.704916 1.761346 1.786813 22.319566 22.439484 22.482401 22.523610 22.539398 22.564526 22.585664 22.601709 22.641072 22.662540 22.684183 22.701227 22.739752 22.813527 31.481496 41.506697 41.572631 41.586175 29.118562 29.117257 29.116457 22.048810 15.958972 15.955059 15.958907 15.955866 15.957637 15.957879 15.958537 15.954071 15.957163 15.955695 15.956381 15.953613 15.957063 15.953503 2.463726 2.466099 2.557833 1.838879 1.545831 1.513114 1.544955 1.661855 1.691672 1.593723 1.636041 1.631574 1.609407 1.413052 1.511504 1.601582 1.262046 1.309705 1.423348 1.414651 1.349466 1.386583 1.340179 1.296268 1.356230 1.282822 1.306507 1.207837 1.147521 1.119281 1.328589 1.304074 1.292108 1.393343 1.241849 1.373605 1.233806 1.480046 1.479644 1.262735 1.864814 1.875182 2.089048 1.477468 1.881304 1.180158 2.053521 2.061157 1.640919 1.861397 1.423813 1.481965 1.592363 1.652318 1.401495 1.860709 1.413520 1.331606 1.424280 1.317175 1.641131 1.295996 1.162485 1.385529 1.378350 1.117253 1.291529 1.518952 1.288651 1.494736 1.256655 1.447060 1.470635 1.297228 1.358661 1.264005 1.331886 1.330737 1.473066 1.285850 1.134323 1.709753 1.747067 1.139932 1.641834 1.066539 1.798951 1.361844 1.255271 1.422075 1.376028 1.189901 1.692438 1.374722 1.661903 1.606324 1.537511 1.550274 1.726205 1.774058 1.509670 1.989838 1.760876 1.537234 1.553979 1.832374 1.579559 2.038674 1.839344 1.781623 2.259104 1.832276 2.084286 1.942184 1.825176 2.104863 2.189496 1.945709 2.344855 2.056729 2.418492 1.655987 1.980243 1.934847 1.950940 1.928948 2.251213 2.731558 2.128305 2.593476 2.349524 2.490317 2.744884 2.135429 2.271289 2.418944 2.455325 2.570017 2.445990 2.548502 2.607271 2.635030 2.667097 2.791551 2.870652 2.764353 3.002897 2.583895 2.974078 2.888382 2.950794 2.989732 2.637843 2.804209 2.759738 2.724087 2.882602 2.774964 2.747291 2.740814 2.610613 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1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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0.73918 0.90284 0.91604 0.22253 -0.04245 0.08922 1.17437 0.81432 0.74839 0.68710 0.90937 0.88973 0.82880 0.16698 0.17112 0.13166 1.17446 0.81431 0.75437 0.58728 0.76167 0.93038 0.91734 0.29530 0.15600 0.20349 1.17437 0.81435 0.74898 0.65990 0.83550 0.91241 0.88102 0.13734 0.17266 0.15958 0.51050 0.24383 0.51418 0.25318 0.51467 0.23753 0.49965 0.21241 0.51313 0.24777 0.51167 0.26484 0.51231 0.23316 0.51026 0.27386 0.50981 0.27204 0.51272 0.28045 0.51367 0.30739 0.51483 0.25632 0.43507 0.15671 0.50690 0.22122 0.51330 0.28466 0.51488 0.26240 0.51300 0.27469 0.51274 0.26977 0.51219 0.28127 0.51239 0.28471 0.51357 0.24875 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.294555 -0.453941 -0.272012 -0.447791 0.361061 -0.510099 0.572806 -0.623405 -0.027697 -0.341978 0.246176 -0.631848 -0.635478 -0.265940 -0.024362 -0.521823 -0.594588 -0.496118 0.245667 0.232643 0.247794 0.287938 0.239100 0.223485 0.254525 0.215882 0.218146 0.206831 0.178937 0.228848 0.408219 0.271884 0.202041 0.222722 0.212318 0.217491 0.206545 0.202903 0.237676 0.00000 -1.62422585e+00 7.05449181e-01 8.07540096e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1284 1.7931 2.0526 4.9469 -100.4882 -110.3925 -103.3172 5.9665 -8.5270 -4.8327 4.2444 -5.6599 1.4154 5.9665 -8.5270 -4.8327 -70.5417 -46.4558 -30.8106 -8.6783 -53.5506 40.9435 1.2367 -18.9590 1.5030 -3.3763 -6757.2242 -2435.8011 -487.2415 -440.9891 -181.8749 -640.1086 272.2221 178.1019 313.0300 -1724.5522 -1253.3020 -463.9817 63.4687 67.0169 -205.7897 0 -825.3764918 6.628E-9 1.614E-5 3.1556129,-4.2079633,1.0523504,4.4359368,-6.3395807,-3.59296 C01 [X(C14H21N1O3)] -1.6242259 0.7054492 0.8075401 @ 0.000017016 0.000006050 -0.000002788 0.000064442 0.000019549 -0.000002252 0.000000192 -0.000002985 0.000009349 0.000004645 -0.000018160 -0.000006283 -0.000002946 -0.000043599 0.000025531 0.000016191 0.000010829 -0.000000911 -0.000038802 0.000052219 -0.000046551 0.000026562 0.000007981 0.000004698 -0.000078734 -0.000013313 -0.000014289 -0.000001744 -0.000008417 0.000004143 0.000042194 0.000009546 -0.000006189 -0.000005328 -0.000027257 0.000013061 -0.000004701 0.000005291 0.000018305 -0.000008672 0.000002583 -0.000003602 0.000004359 -0.000005131 -0.000030492 -0.000017736 -0.000005531 0.000012497 0.000003072 -0.000009137 0.000013074 0.000009685 0.000002683 -0.000006366 -0.000003521 0.000001494 -0.000000425 -0.000002657 0.000008728 -0.000005587 -0.000005165 -0.000003840 -0.000002789 0.000000782 0.000001268 0.000010910 -0.000003041 0.000001218 -0.000000228 0.000001107 0.000007379 -0.000002996 0.000002324 -0.000004662 -0.000002304 0.000012517 0.000001647 0.000004506 0.000002665 -0.000011819 0.000006801 0.000001548 -0.000001568 0.000001772 0.000001896 0.000001278 0.000002679 0.000002338 0.000002248 0.000009922 -0.000038796 0.000018141 0.000001359 0.000000923 -0.000001793 -0.000005400 0.000008333 -0.000002444 -0.000004677 -0.000002353 -0.000005802 -0.000007329 -0.000002553 -0.000000175 0.000006332 -0.000001183 0.000007542 0.000001327 -0.000000783 -0.000002141 -0.000000135 -0.000001122 -0.000000500 0.000003427 -0.000002956 0.000000601 0.000001901 230.15469999999988 AuxInfo=1/0/N:17,18,16,15,13,10,14,8,12,6,7,5,11,9,4,2,3,1/CRV:1.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:39OOONC3CC3C3C3CC3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5s7;s2s5;s4;s1s9;s7s11;s7;s3s10;s13;s1;s15;s3;s6;s6;s8;s4;s10;s10;s12;s13;s13;s14;s14;s15;s2;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000099575 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:17,18,16,15,13,10,14,8,12,6,7,5,11,9,4,2,3,1/CRV:1.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:39OOONC3CC3C3C3CC3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5s7;s2s5;s4;s1s9;s7s11;s7;s3s10;s13;s1;s15;s3;s6;s6;s8;s4;s10;s10;s12;s13;s13;s14;s14;s15;s2;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21404.inp" -scrdir="/scratch/" chk=000099575-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 000099575 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000179 0.000036 0.103947 0.023929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.064172e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1276.8137336377 222 516 222 68 68 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:17,18,16,15,13,10,14,8,12,6,7,5,11,9,4,2,3,1/CRV:1.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:39OOONC3CC3C3C3CC3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5s7;s2s5;s4;s1s9;s7s11;s7;s3s10;s13;s1;s15;s3;s6;s6;s8;s4;s10;s10;s12;s13;s13;s14;s14;s15;s2;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.953482 0.000000 8.476146 5.558643 0.000000 5.250398 2.584129 3.726988 0.000000 3.781341 2.447405 6.183937 2.490824 0.000000 5.036555 2.847015 4.909939 1.505298 1.521589 0.000000 3.708904 4.261917 8.613194 4.894975 2.459766 3.858146 0.000000 4.234733 3.737976 7.385354 3.727818 1.410851 2.555532 1.416779 0.000000 2.509111 1.398104 6.416749 2.894671 1.429577 2.531605 2.864308 2.466225 0.000000 6.581029 3.723176 2.395433 1.488084 3.836616 2.514654 6.266097 5.010022 4.274671 0.000000 1.405421 2.460762 7.796118 4.286995 2.458750 3.839005 2.473236 2.834586 1.425927 5.692481 0.000000 2.386649 3.739924 8.765110 5.089854 2.810978 4.329277 1.413315 2.429338 2.452464 6.523102 1.414273 0.000000 4.939819 5.791504 9.936111 6.254369 3.865397 5.116978 1.530235 2.565682 4.394212 7.570782 3.872179 2.558882 0.000000 7.102224 4.237560 1.461654 2.483880 4.959310 3.856953 7.357124 6.208065 5.084198 1.533323 6.431342 7.424795 8.725313 0.000000 6.073857 6.575337 10.069958 6.520993 4.424207 5.444469 2.552733 3.064088 5.212350 7.767036 4.919799 3.730405 1.518054 8.911298 0.000000 1.476771 2.909820 8.068582 5.259589 4.451459 5.464087 4.881319 5.183480 3.062069 6.486305 2.479878 3.653247 6.185485 6.684646 7.156424 0.000000 7.317701 7.592344 10.613534 7.235343 5.278214 6.056464 3.665792 3.898287 6.258460 8.335005 6.111893 4.951002 2.552198 9.573921 1.357278 8.427612 0.000000 9.288906 6.453136 1.462199 4.907741 7.383329 6.219544 9.787595 8.626283 7.446026 3.736815 8.760999 9.820430 11.149387 2.430487 11.283118 8.676308 11.888799 0.000000 5.307036 3.035105 4.923334 2.098978 2.166272 1.109140 4.369938 3.152159 2.931262 2.645700 4.215606 4.770151 5.603722 4.055311 6.097633 5.788326 6.630618 6.275773 0.000000 5.925363 3.923777 5.160912 2.179036 2.179440 1.109541 4.088670 2.675621 3.453083 2.859502 4.633419 4.860199 5.107506 4.273746 5.157911 6.422109 5.561939 6.527239 1.787356 0.000000 5.331676 4.618652 7.508242 4.054596 2.173778 2.765553 2.177443 1.097331 3.457467 5.151861 3.931905 3.425887 2.768200 6.457576 2.825033 6.260218 3.309283 8.816734 3.347277 2.431643 0.000000 5.375449 3.008475 4.016532 1.032601 2.741580 2.093078 4.899551 3.799718 3.151931 2.094122 4.404132 5.118365 6.199120 2.705779 6.291786 5.294604 7.046630 5.059464 2.966728 2.477830 4.097469 0.000000 6.682527 3.797661 2.655905 2.113016 4.062686 2.723841 6.497059 5.260849 4.435348 1.104533 5.849639 6.716507 7.810930 2.163097 8.156550 6.667093 8.689489 4.011398 2.381091 3.183603 5.424110 2.985555 0.000000 7.399475 4.656152 2.573650 2.169154 4.267779 2.830311 6.576872 5.227666 4.985382 1.111072 6.384614 7.042192 7.743697 2.166315 7.751194 7.400644 8.162239 3.972433 3.038858 2.729187 5.137459 2.507115 1.786878 0.000000 2.539420 4.604628 9.795109 6.146665 3.906387 5.424067 2.188327 3.434358 3.427778 7.587723 2.147717 1.095853 2.782994 8.433080 4.031865 3.852779 5.276805 10.806359 5.835179 5.943485 4.348277 6.139316 7.772839 8.127895 0.000000 4.842654 6.235560 10.733329 7.014075 4.612668 5.983535 2.155777 3.451505 4.859305 8.394964 4.030217 2.618789 1.108794 9.460269 2.152668 6.108923 3.220866 11.887462 6.475492 6.080301 3.818125 6.916037 8.646789 8.646735 2.385846 0.000000 5.476133 6.236998 10.292411 6.679453 4.265634 5.389211 2.176634 2.975995 4.874220 7.899012 4.428722 3.182119 1.108783 9.160479 2.148685 6.816393 2.655165 11.570899 5.685970 5.339020 3.006566 6.766794 8.006846 8.040822 3.388238 1.775665 0.000000 6.606543 3.777311 2.130280 2.764575 5.043570 4.152644 7.412579 6.393331 4.860553 2.186005 6.132807 7.274234 8.861837 1.112220 9.209999 6.046746 9.983657 2.695100 4.251219 4.804448 6.811273 3.090375 2.489759 3.095027 8.224629 9.510370 9.306475 0.000000 7.218756 4.546081 2.124814 2.736906 5.131631 4.176179 7.392222 6.289132 5.270766 2.193429 6.538626 7.472725 8.716304 1.115666 8.767327 6.723601 9.458333 2.717781 4.633302 4.483543 6.523717 2.517858 3.098190 2.560584 8.452618 9.413742 9.263812 1.803472 0.000000 6.022530 6.516705 9.902236 6.403272 4.513996 5.536699 2.861105 3.316299 5.209607 7.688258 4.918217 3.842240 2.226291 8.696363 1.101005 6.937705 2.126740 11.032263 6.341326 5.269578 3.194965 6.009468 8.209595 7.678509 4.134874 2.601074 3.113352 9.002099 8.421984 0.000000 3.950732 1.057308 4.562862 1.601948 2.418747 2.254505 4.642162 3.818938 1.957161 2.682553 3.273305 4.399370 6.146433 3.234180 6.736321 3.840322 7.649196 5.528462 2.524889 3.295603 4.513117 2.142246 2.873003 3.630204 5.360526 6.724300 6.588315 2.914121 3.574540 6.643500 0.000000 2.135507 2.225549 7.159388 4.632297 4.263491 5.011431 5.227797 5.249138 2.863470 5.715096 2.795682 4.157938 6.652420 5.825341 7.589816 1.100997 8.795299 7.734791 5.233075 6.043232 6.284079 4.788608 5.827145 6.701025 4.575211 6.737502 7.216046 5.101975 5.966548 7.408157 3.108398 0.000000 2.132130 3.286714 8.072014 5.262834 4.571062 5.586525 4.930983 5.228368 3.324533 6.538045 2.793810 3.798343 6.180374 6.641993 6.962147 1.108145 8.265862 8.623125 6.101613 6.449360 6.260084 5.080818 6.895848 7.383288 3.993178 6.078913 6.955484 6.088683 6.496354 6.578958 4.037898 1.806190 0.000000 2.053146 3.880828 8.963952 6.310459 5.479086 6.507817 5.702479 6.145489 4.078808 7.484587 3.344613 4.373880 6.904717 7.614929 7.958901 1.101117 9.248454 9.491332 6.756407 7.482978 7.236208 6.374389 7.603039 8.433158 4.341829 6.694287 7.496045 6.893136 7.678477 7.760680 4.836956 1.818399 1.806591 0.000000 8.161626 8.295602 10.903343 7.688288 5.963405 6.604192 4.561476 4.651912 7.005204 8.718673 6.940426 5.836129 3.549884 9.912121 2.146770 9.180170 1.095930 12.152626 7.257257 5.984940 3.961864 7.396254 9.162434 8.435093 6.177738 4.143995 3.748550 10.410060 9.707200 2.475133 8.258836 9.536226 8.919510 10.033543 0.000000 7.652198 7.916906 10.955366 7.612383 5.583301 6.302844 3.987265 4.202211 6.589279 8.644563 6.453784 5.281994 2.818556 9.975592 2.145110 8.861640 1.097680 12.287784 6.709938 5.808881 3.565710 7.561234 8.872200 8.467310 5.593341 3.518166 2.460634 10.373769 9.971493 3.114140 7.997062 9.191985 8.825523 9.651701 1.868435 0.000000 8.989549 6.229565 2.135422 5.119006 7.508688 6.467505 9.902540 8.829892 7.366747 4.096427 8.618608 9.782437 11.329805 2.722193 11.593502 8.268683 12.290376 1.110661 6.456469 6.943244 9.144681 5.343660 4.233211 4.585374 10.721195 12.003297 11.756572 2.510744 3.121660 11.350217 5.415194 7.276165 8.281791 8.994055 12.630468 12.679515 0.000000 9.458146 6.735208 2.136067 5.123699 7.591717 6.510007 9.911172 8.781098 7.660468 4.123233 8.926857 9.949702 11.242578 2.728413 11.271669 8.777122 11.898027 1.111001 6.744549 6.756204 8.962602 5.048825 4.643721 4.271325 10.914334 11.950507 11.752582 3.086994 2.541048 10.918599 5.810407 7.906962 8.583960 9.608229 12.087720 12.386006 1.806666 0.000000 10.280950 7.400633 2.061427 5.761793 8.229282 6.970505 10.656225 9.442143 8.374432 4.456267 9.720618 10.753964 11.987791 3.349323 12.092401 9.710714 12.618814 1.100920 6.935660 7.191914 9.555728 5.969882 4.594542 4.523646 11.760993 12.770936 12.353827 3.683324 3.698046 11.881724 6.462650 8.750044 9.693557 10.519449 12.857074 12.972919 1.805088 1.804988 0.000000 C14H21NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:17,18,16,15,13,10,14,8,12,6,7,5,11,9,4,2,3,1/CRV:1.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:39OOONC3CC3C3C3CC3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s5s7;s2s5;s4;s1s9;s7s11;s7;s3s10;s13;s1;s15;s3;s6;s6;s8;s4;s10;s10;s12;s13;s13;s14;s14;s15;s2;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5465913 0.1715970 0.1348630 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= 11325 NPrTT= 57057 LenC2= 9576 LenP2D= 30129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.92D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 211 211 212 212 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.095973009880 -825.179528810392 -0.083555800512 -825.344290961261 -0.164762150869 -825.367411219897 -0.023120258636 -825.375481662392 -0.008070442494 -825.376355533644 -0.000873871252 -825.376403407441 -0.000047873797 -825.376411350680 -0.000007943238 -825.376467938421 -0.000056587741 -825.376467968098 -0.000000029678 -825.376468284395 -0.000000316296 -825.376468359689 -0.000000075294 -825.376468370156 -0.000000010467 -825.376468370820 -0.000000000664 -825.376468370925 -0.000000000105 -825.376468370928 -0.000000000003 -825.376468371 16 8.212990523967e+02 -4.479166627938e+03 1.555677373533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924040. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 3.60D+02 9.61D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.14D+02 3.18D+00. 117 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 3.69D-01 4.19D-02. 117 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.77D-04 1.37D-03. 61 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 1.36D-08 9.72D-06. 4 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 9.41D-13 1.05D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 6.12D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 535 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.536 17.538 203.211 -1.091 7.895 110.963 334.828 29.727 376.004 -7.276 19.407 182.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2573.400S 2017-06-28T05:11:47.000+02:00 -18.77429 -18.76541 -18.74714 -14.02823 -9.95873 -9.94809 -9.94530 -9.94447 -9.94427 -9.94202 -9.92081 -9.90643 -9.90267 -9.89975 -9.89659 -9.89037 -9.88806 -9.88787 -0.94424 -0.94359 -0.92549 -0.85448 -0.76728 -0.71973 -0.70627 -0.67772 -0.66375 -0.62829 -0.60811 -0.60206 -0.59427 -0.56625 -0.53161 -0.51593 -0.49160 -0.48167 -0.45875 -0.44710 -0.43948 -0.43497 -0.42331 -0.40864 -0.40522 -0.40157 -0.39102 -0.38572 -0.38396 -0.37564 -0.37211 -0.36157 -0.35835 -0.34576 -0.33649 -0.33233 -0.32821 -0.31493 -0.30439 -0.30006 -0.28878 -0.28048 -0.27774 -0.25743 -0.23655 -0.22194 -0.21752 -0.21242 -0.19064 -0.16466 -0.03059 -0.01616 -0.01100 0.02526 0.04861 0.06137 0.08115 0.08641 0.09152 0.10247 0.10822 0.11374 0.11807 0.12424 0.12984 0.13081 0.13422 0.13826 0.14547 0.15757 0.16043 0.16156 0.16497 0.16993 0.17376 0.17583 0.17985 0.18969 0.19062 0.19739 0.20168 0.20688 0.20959 0.22604 0.22929 0.23206 0.23468 0.24576 0.24906 0.25786 0.26227 0.26488 0.27549 0.28040 0.29453 0.29643 0.29857 0.29969 0.30984 0.31432 0.31855 0.32400 0.32876 0.33159 0.33853 0.34369 0.35943 0.36579 0.37524 0.38769 0.39656 0.39864 0.40797 0.41418 0.42945 0.43270 0.44623 0.45456 0.45997 0.46562 0.47307 0.48154 0.50892 0.51777 0.52547 0.55241 0.56419 0.57702 0.58894 0.60673 0.62094 0.63888 0.65380 0.67081 0.68437 0.71300 0.73357 0.74274 0.77050 0.78773 0.81583 0.82733 0.83508 0.83978 0.85107 0.85644 0.86901 0.88126 0.89917 0.90624 0.92276 0.93474 0.96458 0.96785 0.98082 0.99112 1.00298 1.02298 1.02952 1.03892 1.04730 1.04846 1.06386 1.06486 1.08172 1.09532 1.09741 1.13390 1.14363 1.15415 1.17246 1.18114 1.19253 1.20155 1.22029 1.24620 1.28884 1.31411 1.32418 1.35613 1.38268 1.42599 1.53828 1.70492 1.76134 1.78681 22.31956 22.43949 22.48240 22.52361 22.53941 22.56452 22.58566 22.60171 22.64107 22.66254 22.68418 22.70123 22.73975 22.81352 31.48150 41.50670 41.57264 41.58617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.294642 -0.453946 -0.272039 -0.447720 0.361065 -0.510163 0.572848 -0.623332 -0.027827 -0.342087 0.246346 -0.631938 -0.635616 -0.265856 -0.024207 -0.521639 -0.594622 -0.496069 0.245675 0.232678 0.247746 0.287926 0.239131 0.223505 0.254564 0.215897 0.218160 0.206805 0.178928 0.228811 0.408221 0.271835 0.201981 0.222692 0.212307 0.217498 0.206527 0.202890 0.237667 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C C C C C C C C -0.294642 -0.045725 -0.272039 -0.159795 0.361065 -0.031810 0.572848 -0.375586 -0.027827 0.120550 0.246346 -0.377375 -0.201559 0.119876 0.204604 0.174869 -0.164817 0.151015 0.00000 1.46814240e+00 -8.18371971e-01 9.81091412e-01 2.20536329e+02 1.75384188e+01 2.03211253e+02 -1.09064708e+00 7.89495597e+00 1.10963106e+02 -8.5334 -4.5186 -0.0007 -0.0004 0.0003 3.3081 22.4877 26.8446 41.3837 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4786 26.8072 41.3758 45.1494 52.3387 62.2220 83.0060 97.5564 110.5507 122.4410 143.1020 163.2732 198.4225 213.3994 220.1436 237.3585 252.1883 265.8073 283.9589 329.0850 365.3767 376.4193 396.4668 443.0150 446.3686 472.2569 505.0588 550.4091 577.1722 611.9386 652.2227 682.1261 743.6310 775.9790 806.8422 827.9736 870.9494 883.7520 889.7540 894.7774 914.4286 932.1113 943.6447 961.3847 978.4556 1011.0275 1012.2371 1041.1022 1059.9463 1092.5438 1103.9342 1109.4342 1110.4362 1115.8552 1125.5287 1134.2683 1157.9632 1161.7234 1170.8388 1171.4733 1208.2092 1217.8073 1227.8186 1252.0898 1275.0390 1279.7591 1292.7366 1297.4378 1315.3735 1346.8536 1365.8552 1394.7669 1415.7705 1423.6883 1428.7668 1437.5590 1440.2673 1451.6437 1455.0397 1458.3660 1461.3689 1468.4675 1474.7083 1482.8965 1484.3230 1493.9994 1519.4648 1613.8124 1624.0359 1652.7305 2472.3470 2905.5575 2930.5804 2953.5997 2957.4112 2965.3625 2969.3937 2972.6020 3004.8222 3008.3287 3015.9641 3058.5032 3080.0982 3081.0985 3093.8936 3108.5911 3117.8421 3127.5351 3141.6897 3192.7900 3404.4273 3.7053 3.3114 3.2082 1.9778 2.0436 3.3610 2.8487 2.8073 2.5178 1.9778 2.3169 2.6180 3.6517 1.3203 3.0658 3.5635 3.7608 3.6655 3.5988 3.4750 3.7730 4.4084 3.1011 5.5154 3.5192 3.7051 2.9569 3.7164 2.6652 3.5509 3.7279 3.2424 4.3166 3.5202 1.1946 1.1808 1.8112 3.2954 2.2014 2.1500 1.4739 2.1980 1.5260 2.6386 2.4185 2.9986 1.1976 4.1533 3.7625 4.6126 1.6523 1.9332 1.7631 1.2417 1.5143 1.9284 1.4201 1.4654 1.1765 1.0998 1.4953 1.9808 1.4823 1.3163 1.2126 1.3042 1.3646 1.3320 3.2261 1.6052 3.0250 1.4150 2.1516 1.2080 1.2380 1.5160 1.1635 1.1731 1.1583 1.0510 1.2750 1.0713 1.7553 1.0661 1.1007 1.0925 1.8315 3.8977 3.4664 4.6511 1.0696 1.0589 1.0353 1.0657 1.0672 1.0591 1.0367 1.0904 1.1029 1.1038 1.1001 1.0973 1.0641 1.0941 1.0893 1.0974 1.0912 1.1054 1.0915 1.1143 1.0738 0.0011 0.0014 0.0032 0.0024 0.0033 0.0077 0.0116 0.0157 0.0181 0.0175 0.0280 0.0411 0.0847 0.0354 0.0875 0.1183 0.1409 0.1526 0.1710 0.2217 0.2968 0.3680 0.2872 0.6378 0.4131 0.4869 0.4444 0.6634 0.5231 0.7834 0.9343 0.8889 1.4064 1.2489 0.4582 0.4770 0.8095 1.5164 1.0268 1.0142 0.7261 1.1252 0.8006 1.4369 1.3642 1.8059 0.7230 2.6523 2.4905 3.2440 1.1864 1.4020 1.2809 0.9109 1.1303 1.4617 1.1219 1.1652 0.9502 0.8893 1.2861 1.7308 1.3166 1.2159 1.1615 1.2585 1.3436 1.3211 3.2887 1.7157 3.3250 1.6218 2.5410 1.4426 1.4890 1.8458 1.4220 1.4564 1.4448 1.3170 1.6042 1.3611 2.2491 1.3812 1.4288 1.4367 2.4914 5.9809 5.3867 7.4854 3.8520 5.2668 5.2386 5.4777 5.4996 5.4873 5.3855 5.6769 5.8673 5.8859 5.8957 6.0480 5.9480 6.1193 6.1434 6.2483 6.2499 6.3706 6.3476 6.6923 7.3327 0.0687 0.3179 1.2441 0.8355 11.4101 1.6485 0.9642 5.8415 3.4070 0.5550 8.8359 0.3648 2.1637 4.9771 1.3212 7.1437 2.1688 4.9983 1.2271 8.6233 5.4548 6.9948 12.4630 8.1752 3.4109 0.5346 1.5228 6.7046 8.6726 10.3034 10.9692 7.0499 6.1142 11.3302 67.5073 6.6311 36.2029 27.1662 7.3078 7.5420 16.6717 24.4347 52.9599 22.1282 29.1302 3.3333 16.2223 96.7609 32.8658 136.9714 1.6082 18.7165 12.3635 10.7718 16.8066 42.8665 20.1829 3.7104 5.2887 57.5822 6.0410 35.0720 64.4973 7.6458 8.8261 6.9371 22.6085 7.8816 79.2170 3.9352 90.7501 5.3836 4.2505 3.6259 43.1374 38.2578 0.1476 37.7704 39.4843 14.1670 41.3523 17.8874 96.6156 19.8058 14.1855 9.8360 91.4851 13.0382 38.5386 18.6989 1548.7693 63.6231 88.1046 5.0711 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