Gaussian 09 GINC-KIMIK2031 CBGUSER 000036279 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.16879999999986 0 1 AuxInfo=1/0/N:20,19,18,16,17,13,15,14,12,9,11,6,5,10,8,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s1s5;s5;s2s6;s3s9;s8;s6;s11s12;s10;s13;s15s16;s1;s2;s3;s9;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30526.inp" -scrdir="/scratch/" chk=000036279.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 000036279 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 3 3 4 5 5 5 6 6 6 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 8 18 10 19 11 20 7 7 8 9 7 10 13 12 11 21 15 14 14 22 16 23 24 17 25 17 26 27 28 29 30 31 32 33 34 35 36 1.3627 1.426 1.363 1.4259 1.3609 1.4267 1.2389 1.4932 1.3766 1.3775 1.4563 1.3949 1.395 1.3949 1.3949 1.0864 1.395 1.3948 1.3949 1.0869 1.3948 1.0849 1.0847 1.3949 1.0867 1.3948 1.0861 1.086 1.0946 1.0938 1.0934 1.0946 1.0946 1.0934 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 11 7 7 8 7 7 10 4 4 5 1 1 5 5 5 11 2 2 6 3 3 9 8 8 14 6 6 16 11 11 12 10 10 17 13 13 17 15 15 16 1 1 1 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 20 8 9 9 10 13 13 5 6 6 5 12 12 11 21 21 6 15 15 9 14 14 14 22 22 16 23 23 12 24 24 17 25 25 17 26 26 16 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 117.0047 117.0026 117.0798 119.5272 117.8394 122.6333 120.8858 119.1202 119.9939 117.4653 120.1905 122.3442 122.1786 119.1386 118.6828 118.6728 121.2908 120.0364 120.8766 119.1267 119.9966 120.0225 119.9752 120.0023 120.0132 120.3413 119.6455 119.9986 122.4376 117.5632 119.9956 123.8567 116.1477 120.0066 120.4162 119.5772 120.0103 120.0289 119.9607 119.9939 120.0083 119.9977 110.1689 111.3416 108.2095 109.8765 108.5843 108.5879 110.3311 110.9823 108.2397 109.9811 108.6338 108.6058 111.5593 111.5545 107.1625 112.282 106.965 106.9614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 8 8 8 19 19 10 10 10 20 20 11 11 11 8 8 9 9 7 7 9 9 7 7 8 8 10 10 13 13 7 7 13 13 7 7 10 10 1 1 5 5 5 5 21 21 2 2 6 6 3 3 9 9 8 8 22 22 6 6 23 23 10 10 25 25 13 13 26 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 8 8 18 18 18 10 10 19 19 19 11 11 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 13 13 13 13 12 12 12 12 11 11 11 11 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 5 12 28 29 30 6 15 31 32 33 9 14 34 35 36 4 6 4 6 1 12 1 12 11 21 11 21 4 5 4 5 2 15 2 15 16 23 16 23 14 22 14 22 3 14 3 14 17 25 17 25 12 24 12 24 11 24 11 24 17 26 17 26 16 27 16 27 15 27 15 27 -90.0058 89.9459 -66.8151 55.3518 174.6137 90.0025 -90.0655 64.3946 -57.7727 -176.8624 179.9158 0.0038 -63.2223 63.2484 -179.9904 90.0669 -89.9611 -89.9785 89.9935 -0.1073 179.9408 179.9404 -0.0115 -179.9576 0.072 -0.0045 -179.9749 29.9117 -150.0594 -150.025 30.0038 -0.008 -179.9394 179.9281 -0.0032 179.9345 0.2146 -0.0028 -179.7227 -179.9264 0.0873 0.027 -179.9593 -179.9069 0.005 0.0638 179.9758 -179.9222 0.0037 0.0104 179.9363 179.9225 -0.0916 0.0104 179.9964 -0.0267 179.9863 179.9597 -0.0274 0.0017 -179.9257 179.7351 -0.1923 -0.0115 179.9655 -179.938 0.039 0.0054 -179.9716 179.9329 -0.0441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10336 LenP2D= 33321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.76D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00430 0.00658 0.01309 0.01339 0.01430 0.01572 0.01729 0.02023 0.02081 0.02150 0.02157 0.02158 0.02158 0.02160 0.02162 0.02165 0.02172 0.02176 0.02209 0.02212 0.02222 0.02326 0.02369 0.02464 0.02921 0.03990 0.04943 0.09699 0.10071 0.10261 0.10702 0.10783 0.10806 0.14326 0.14972 0.15719 0.15828 0.15978 0.15985 0.15998 0.16001 0.16001 0.16014 0.16020 0.16027 0.16034 0.16167 0.16240 0.16508 0.19440 0.21994 0.22168 0.22484 0.23276 0.23597 0.24103 0.24443 0.24578 0.24882 0.24997 0.25145 0.25747 0.29138 0.31445 0.33305 0.33821 0.34191 0.34207 0.34259 0.34328 0.34395 0.34425 0.34445 0.34461 0.35099 0.35189 0.35231 0.35273 0.35280 0.35376 0.35671 0.35885 0.36902 0.40319 0.41545 0.41689 0.42655 0.42955 0.43551 0.45477 0.45855 0.46487 0.46587 0.46615 0.48033 0.48620 0.49259 0.50588 0.52200 0.54372 0.75261 0.82000 RFO step: Lambda=-6.69542880D-08. 1 2 0.00085443 0.00000038 0.00000024 0.00000009 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 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 2.66532 2.79595 2.63368 2.77567 2.65357 2.76770 2.40551 2.84980 2.70259 2.67429 2.82821 2.71322 2.70465 2.66592 2.67290 2.06830 2.68632 2.67762 2.66906 2.06965 2.65182 2.06885 2.06737 2.65258 2.06772 2.68087 2.06824 2.07037 2.09487 2.08547 2.08015 2.09262 2.08197 2.08059 2.09316 2.09309 2.07811 2.02183 2.13550 2.04896 2.12653 2.07873 2.07578 2.17802 2.04055 2.05253 2.09433 2.12176 2.06693 2.11909 2.07192 2.08591 2.11319 2.10240 2.06754 2.22861 1.96340 2.09070 2.01218 2.17822 2.09278 2.11896 2.06373 2.10016 2.13316 2.06053 2.08832 2.07930 2.11785 2.08592 2.11184 2.04946 2.12156 2.08025 2.09817 2.10463 2.09570 2.08718 2.10014 1.93198 1.91155 1.83747 1.93426 1.91784 1.92857 1.93651 1.92797 1.82610 1.90887 1.92008 1.94343 1.94329 1.94351 1.83478 1.91277 1.91406 1.91397 -1.69972 1.56251 -0.98161 1.15626 -3.05316 0.35986 -2.74828 0.65444 -1.46553 2.72439 -3.12978 0.00629 -1.07279 1.06767 3.13903 0.70707 -2.41578 -2.36338 0.79697 0.20413 -3.05905 -3.00849 0.01151 3.04224 -0.08816 -0.03029 3.12250 0.53094 -2.62971 -2.43967 0.68286 0.27840 -2.89880 -3.03525 0.07074 2.92565 -0.16363 -0.05761 3.13631 3.03568 -0.07785 0.01239 -3.10115 -3.12161 0.02521 0.00901 -3.12736 3.07524 -0.03942 -0.03586 3.13267 -3.13689 -0.01095 -0.00105 3.12488 -0.01767 3.13928 3.09528 -0.03095 0.00755 -3.11631 3.09601 -0.02785 -0.01589 -3.13773 3.09764 -0.02420 0.03015 -3.13135 -3.12925 -0.00756 -0.00002 -0.00003 -0.00006 0.00004 0.00001 -0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00008 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00004 0.00003 0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -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 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00010 0.00005 0.00003 0.00005 -0.00003 0.00001 -0.00002 -0.00014 0.00009 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00006 -0.00007 -0.00002 -0.00002 0.00005 -0.00003 0.00010 -0.00007 0.00000 -0.00006 0.00014 -0.00008 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0.00008 -0.00006 -0.00008 -0.00012 0.00007 0.00000 -0.00004 0.00003 0.00012 -0.00002 -0.00001 -0.00013 -0.00002 0.00007 0.00005 0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00006 -0.00010 -0.00010 0.00006 0.00004 0.00009 -0.00012 0.00002 -0.00007 0.00005 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00005 -0.00002 -0.00004 0.00005 -0.00001 0.00003 -0.00006 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00007 -0.00002 0.00005 -0.00002 -0.00010 -0.00003 -0.00002 -0.00007 0.00001 0.00004 0.00007 -0.00001 0.00000 -0.00001 0.00007 -0.00002 -0.00003 0.00074 0.00069 -0.00099 -0.00086 -0.00096 -0.00064 -0.00051 0.00007 0.00009 0.00006 -0.00009 0.00000 0.00003 0.00010 0.00006 0.00026 0.00033 0.00027 0.00034 0.00001 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2.67760 2.66906 2.06965 2.65177 2.06887 2.06738 2.65255 2.06773 2.68091 2.06823 2.07037 2.09490 2.08548 2.08013 2.09262 2.08196 2.08055 2.09316 2.09309 2.07811 2.02186 2.13549 2.04884 2.12641 2.07884 2.07580 2.17820 2.04037 2.05254 2.09420 2.12196 2.06687 2.11901 2.07198 2.08593 2.11315 2.10248 2.06751 2.22858 1.96347 2.09065 2.01218 2.17816 2.09284 2.11894 2.06369 2.10022 2.13316 2.06045 2.08840 2.07927 2.11780 2.08600 2.11185 2.04942 2.12158 2.08023 2.09822 2.10460 2.09572 2.08720 2.10009 1.93200 1.91164 1.83743 1.93424 1.91784 1.92851 1.93646 1.92792 1.82600 1.90877 1.92020 1.94361 1.94329 1.94350 1.83475 1.91278 1.91408 1.91398 -1.69916 1.56301 -0.98276 1.15516 -3.05430 0.35937 -2.74858 0.65438 -1.46541 2.72439 -3.12990 0.00624 -1.07271 1.06776 3.13911 0.70784 -2.41496 -2.36269 0.79770 0.20409 -3.05903 -3.00845 0.01162 3.04223 -0.08821 -0.03039 3.12236 0.53078 -2.62993 -2.43995 0.68253 0.27864 -2.89877 -3.03491 0.07087 2.92568 -0.16362 -0.05770 3.13619 3.03568 -0.07785 0.01233 -3.10120 -3.12152 0.02524 0.00914 -3.12729 3.07500 -0.03963 -0.03591 3.13264 -3.13693 -0.01105 -0.00102 3.12486 -0.01769 3.13932 3.09525 -0.03092 0.00752 -3.11631 3.09601 -0.02781 -0.01595 -3.13772 3.09755 -0.02421 0.03025 -3.13132 -3.12918 -0.00756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000014 0.003857 0.000854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.507507e-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 3 3 4 5 5 5 6 6 6 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 8 18 10 19 11 20 7 7 8 9 7 10 13 12 11 21 15 14 14 22 16 23 24 17 25 17 26 27 28 29 30 31 32 33 34 35 36 1.4104 1.4796 1.3937 1.4688 1.4042 1.4646 1.2729 1.508 1.4301 1.4152 1.4966 1.4358 1.4312 1.4107 1.4144 1.0945 1.4215 1.4169 1.4124 1.0952 1.4033 1.0948 1.094 1.4037 1.0942 1.4187 1.0945 1.0956 1.1086 1.1036 1.1008 1.1074 1.1017 1.101 1.1077 1.1076 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 10 11 7 7 8 7 7 10 4 4 5 1 1 5 5 5 11 2 2 6 3 3 9 8 8 14 6 6 16 11 11 12 10 10 17 13 13 17 15 15 16 1 1 1 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 20 8 9 9 10 13 13 5 6 6 5 12 12 11 21 21 6 15 15 9 14 14 14 22 22 16 23 23 12 24 24 17 25 25 17 26 26 16 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 115.8421 122.3551 117.3965 121.841 119.1023 118.9337 124.7912 116.915 117.6012 119.9965 121.5681 118.4264 121.4149 118.7122 119.514 121.0769 120.4588 118.4613 127.6899 112.4946 119.7885 115.2892 124.8026 119.9074 121.4072 118.243 120.3301 122.221 118.0597 119.6519 119.1353 121.344 119.5147 120.9994 117.4256 121.5565 119.1896 120.2163 120.5862 120.0745 119.5869 120.3289 110.6941 109.5237 105.279 110.8249 109.8842 110.4988 110.9539 110.4648 104.6277 109.37 110.0125 111.3506 111.3426 111.3546 105.125 109.5937 109.6675 109.6623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 8 8 8 19 19 10 10 10 20 20 11 11 11 8 8 9 9 7 7 9 9 7 7 8 8 10 10 13 13 7 7 13 13 7 7 10 10 1 1 5 5 5 5 21 21 2 2 6 6 3 3 9 9 8 8 22 22 6 6 23 23 10 10 25 25 13 13 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 8 8 18 18 18 10 10 19 19 19 11 11 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 13 13 13 13 12 12 12 12 11 11 11 11 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 5 12 28 29 30 6 15 31 32 33 9 14 34 35 36 4 6 4 6 1 12 1 12 11 21 11 21 4 5 4 5 2 15 2 15 16 23 16 23 14 22 14 22 3 14 3 14 17 25 17 25 12 24 12 24 11 24 11 24 17 26 17 26 16 27 16 27 15 27 15 -97.3871 89.5253 -56.2419 66.2487 -174.9333 20.6187 -157.4649 37.4969 -83.9687 156.0963 -179.3233 0.3606 -61.4664 61.1731 179.8534 40.5119 -138.4138 -135.4116 45.6628 11.6959 -175.2708 -172.374 0.6593 174.3078 -5.0509 -1.7354 178.9059 30.4205 -150.6715 -139.7829 39.1251 15.9511 -166.0891 -173.9068 4.053 167.6272 -9.375 -3.3006 179.6972 173.9316 -4.4607 0.7097 -177.6825 -178.8551 1.4444 0.5162 -179.1844 176.1982 -2.2584 -2.0545 179.489 -179.7307 -0.6276 -0.0604 179.0427 -1.0127 179.8676 177.3464 -1.7734 0.4324 -178.5516 177.3883 -1.5957 -0.9106 -179.7787 177.4816 -1.3865 1.7273 -179.4131 -179.2926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:20,19,18,16,17,13,15,14,12,9,11,6,5,10,8,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s1s5;s5;s2s6;s3s9;s8;s6;s11s12;s10;s13;s15s16;s1;s2;s3;s9;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.454303 0.000000 5.513405 6.880901 0.000000 3.369912 2.658911 5.459789 0.000000 2.397941 4.242192 3.631417 2.338927 0.000000 3.546299 2.399013 5.669600 2.338842 2.584009 0.000000 2.841951 2.843139 4.846128 1.238859 1.493153 1.456317 0.000000 1.362734 5.317393 4.150793 3.189035 1.376588 3.413692 2.480022 0.000000 3.667048 4.712717 2.386915 3.165977 1.377536 3.390856 2.459310 2.416154 0.000000 4.828689 1.363032 6.621445 2.858603 3.803938 1.394950 2.480401 4.752516 4.410853 0.000000 4.152535 6.106766 1.360887 4.424260 2.384802 4.650152 3.742064 2.789907 1.394902 5.750717 0.000000 2.377810 6.584534 3.658109 4.440798 2.384114 4.666667 3.755619 1.394905 2.789664 6.016614 2.415884 0.000000 3.459194 3.667331 5.881610 3.535568 3.003731 1.395004 2.458494 3.438000 3.827225 2.416097 4.829314 4.526864 0.000000 3.653387 6.918541 2.386284 4.941945 2.753317 5.173439 4.246364 2.416162 2.416008 6.437656 1.394832 1.394852 5.123043 0.000000 5.783138 2.377962 7.615068 4.231122 4.960518 2.416086 3.755858 5.803833 5.528245 1.394953 6.798074 7.023823 2.789728 7.456612 0.000000 4.700481 4.152663 6.981398 4.714831 4.377114 2.416056 3.741343 4.787291 5.074805 2.789739 6.038708 5.798942 1.394836 6.356428 2.415832 0.000000 5.730099 3.653557 7.774248 4.993168 5.191531 2.789923 4.246125 5.818150 5.806159 2.416125 6.921892 6.931727 2.416015 7.421756 1.394855 1.394793 0.000000 1.425969 5.817003 6.289330 3.471586 3.240038 4.366584 3.451727 2.378049 4.469418 5.463285 4.964620 3.213826 4.580157 4.452416 6.522064 5.802327 6.666861 0.000000 6.274206 1.425870 6.487651 3.289113 4.581126 3.237317 3.451951 5.848255 4.632717 2.378189 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204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13213 0.85961 0.92734 0.89166 1.29947 1.08329 1.11200 0.43704 0.23389 0.30100 1.13216 0.85958 0.93162 0.89024 1.34949 1.04432 1.09522 0.45156 0.21312 0.27974 1.13220 0.85947 0.93880 0.88060 1.04016 1.14755 1.28782 0.17779 0.32975 0.44372 1.13251 0.85912 0.97596 0.87012 1.36276 0.93381 1.08208 0.41331 0.33602 0.19992 1.17423 0.81373 0.75480 0.38638 0.91129 0.93897 0.81313 -0.08114 -0.17249 0.17949 1.17424 0.81376 0.75686 0.38327 0.90529 0.83646 0.92179 -0.05647 0.16369 -0.12050 1.17450 0.81361 0.78705 0.41714 0.94794 0.68748 0.87889 0.08238 0.20864 0.06529 1.17427 0.81386 0.76394 0.29740 0.90751 0.82701 0.86742 0.00372 -0.00629 0.18031 1.17424 0.81395 0.74475 0.54951 0.90380 0.94592 0.82026 0.13831 0.19771 0.23554 1.17437 0.81378 0.77260 0.28869 0.94108 0.83568 0.79040 0.03205 0.13070 0.00292 1.17437 0.81395 0.77701 0.26528 0.91777 0.81908 0.83762 -0.11381 -0.00981 0.15640 1.17434 0.81395 0.74978 0.54844 0.90856 0.94227 0.78558 0.07809 0.15787 0.22927 1.17436 0.81390 0.75678 0.55174 0.93638 0.79002 0.90145 0.13789 0.20708 0.05580 1.17426 0.81407 0.74602 0.52735 0.93215 0.91368 0.82069 0.15726 0.02159 0.27074 1.17433 0.81401 0.75235 0.53355 0.92172 0.81173 0.91037 0.17389 0.22929 0.05321 1.17435 0.81409 0.75290 0.52466 0.90219 0.80194 0.92885 -0.00334 0.20868 0.16424 1.17440 0.81408 0.75869 0.51670 0.92032 0.78140 0.91599 0.09933 0.16824 0.05398 1.17430 0.81429 0.74797 0.67572 0.97441 0.91869 0.76922 0.19316 0.17081 0.09783 1.17431 0.81431 0.74903 0.66970 0.95517 0.72164 0.98200 0.17709 0.06578 0.21695 1.17427 0.81430 0.74876 0.67899 0.73251 0.98798 0.94762 0.06825 0.24163 0.16942 0.51479 0.22126 0.51716 0.23181 0.51782 0.21801 0.51958 0.22724 0.51594 0.22903 0.51987 0.24339 0.51997 0.24369 0.51971 0.27009 0.51579 0.23364 0.51728 0.24965 0.51944 0.26738 0.51969 0.26587 0.51634 0.23905 0.51664 0.25955 0.51665 0.26034 0.51631 0.23256 -2.5334 1.3172 2.7460 3.9615 -91.1256 -108.1329 -117.9493 5.8720 3.1002 -0.2228 14.6103 -2.3970 -12.2133 5.8720 3.1002 -0.2228 -72.2635 -12.6120 26.1883 2.4829 41.0724 51.4250 8.6219 -3.6025 -29.1516 -20.3687 -4345.7862 -1643.3820 -1050.6846 -89.6267 2.5500 36.5499 39.2286 64.7604 -38.6277 -1037.1057 -999.2523 -428.5549 17.6278 -41.3261 2.1370 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:20,19,18,16,17,13,15,14,12,9,11,6,5,10,8,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s1s5;s5;s2s6;s3s9;s8;s6;s11s12;s10;s13;s15s16;s1;s2;s3;s9;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.963951 0.000000 5.643509 6.935339 0.000000 2.963088 3.142012 5.892423 0.000000 2.477377 4.515358 3.700281 2.411232 0.000000 4.224480 2.539802 5.256549 2.419702 2.581255 0.000000 2.972701 3.160900 4.895051 1.272941 1.508048 1.496624 0.000000 1.410425 5.701176 4.238368 3.009771 1.430149 3.801441 2.568105 0.000000 3.749707 4.927411 2.381044 3.565167 1.415172 3.073678 2.520495 2.450787 0.000000 5.431542 1.393682 6.315272 3.042189 3.883218 1.435776 2.598752 5.115821 4.268997 0.000000 4.242873 6.316315 1.404211 4.765817 2.463699 4.460984 3.829856 2.837718 1.414435 5.674991 0.000000 2.427200 6.928314 3.760529 4.360558 2.454260 4.974092 3.848891 1.410746 2.809846 6.323247 2.439537 0.000000 4.533229 3.783531 5.148208 3.580503 2.992446 1.431239 2.495513 4.060492 3.254301 2.452360 4.445011 5.043018 0.000000 3.731749 7.205182 2.500148 5.093567 2.851626 5.259034 4.356479 2.462070 2.450895 6.574890 1.416936 1.412405 5.223175 0.000000 6.551328 2.340747 7.148185 4.378217 5.041322 2.471876 3.866793 6.264647 5.293417 1.421538 6.647621 7.428423 2.806720 7.611832 0.000000 5.831048 4.228585 6.131504 4.769545 4.390709 2.481810 3.800959 5.436112 4.509655 2.846823 5.626444 6.370501 1.403281 6.473561 2.445147 0.000000 6.721365 3.656163 7.078932 5.084704 5.249174 2.858427 4.334922 6.401338 5.399697 2.458956 6.636102 7.454178 2.433841 7.576411 1.403685 1.418656 0.000000 1.479553 6.237051 6.512894 3.097911 3.394869 5.029917 3.626172 2.449003 4.655610 6.020135 5.137345 3.278186 5.647425 4.575055 7.259065 6.952887 7.661195 0.000000 5.699369 1.468822 6.490218 2.838016 4.222092 3.088725 3.078807 5.333047 4.586502 2.508152 5.868264 6.464435 4.479463 6.704851 3.700405 5.236961 4.915522 5.736122 0.000000 6.513736 8.386976 1.464605 7.170606 4.913201 6.674859 6.229181 5.143287 3.721192 7.771825 2.451441 4.301235 6.483564 2.890114 8.589419 7.433181 8.450198 7.342844 7.882150 0.000000 4.650811 4.419570 2.554483 3.836895 2.184257 2.806841 2.731009 3.450171 1.094500 3.766382 2.161966 3.904089 3.023002 3.432317 4.676402 4.095244 4.820946 5.511942 4.177126 4.015727 0.000000 2.622149 7.838021 4.670217 5.068434 3.437305 5.899113 4.721652 2.156846 3.904278 7.249764 3.437096 1.095212 5.934141 2.180979 8.352189 7.236767 8.351662 3.277773 7.362017 4.973377 4.998416 0.000000 3.994936 4.692019 4.623704 3.810503 2.607547 2.172815 2.655922 3.439275 2.853010 3.439529 3.822622 4.252426 1.094790 4.434062 3.901223 2.165148 3.427239 5.279717 5.179017 5.844947 2.925421 5.094826 0.000000 4.596056 8.270477 2.796054 6.160962 3.945479 6.329530 5.450225 3.444725 3.451076 7.642481 2.194822 2.171218 6.217757 1.094005 8.649663 7.413274 8.558400 5.359901 7.730305 2.592589 4.344779 2.504605 5.377942 0.000000 7.469516 2.479405 8.038127 5.074263 5.992806 3.446672 4.740874 7.225462 6.232457 2.156590 7.595774 8.415552 3.900331 8.595284 1.094193 3.447451 2.185220 8.055573 3.899948 9.488399 5.554668 9.342279 4.994889 9.636557 0.000000 6.324426 5.321990 6.398347 5.676808 5.015668 3.468911 4.657240 5.925070 5.040031 3.941270 5.973169 6.711926 2.170928 6.754485 3.439328 1.094465 2.188731 7.567063 6.312611 7.581221 4.692964 7.518544 2.495859 7.605199 4.359565 0.000000 7.744331 4.505371 7.950960 6.148741 6.318883 3.953921 5.427839 7.450337 6.412618 3.446636 7.598612 8.472383 3.430411 8.558512 2.165474 2.186917 1.095593 8.705359 5.835576 9.285982 5.791790 9.356563 4.337884 9.509993 2.517446 2.528803 0.000000 2.139436 7.020837 6.428495 3.922949 3.832740 5.819861 4.359246 2.721103 4.890706 6.852333 5.097308 3.088026 6.418006 4.332931 8.136682 7.771287 8.537086 1.108560 6.354312 7.079200 5.826674 2.875350 5.962123 4.952570 8.943039 8.355189 9.599043 0.000000 2.120926 5.402289 6.542662 2.346966 3.280049 4.579994 3.161862 2.774309 4.539416 5.382820 5.231368 3.807593 5.446351 4.933547 6.688874 6.738690 7.271694 1.103581 4.797266 7.508476 5.241097 4.051094 5.281217 5.810984 7.394238 7.483352 8.329499 1.821169 0.000000 2.063765 6.787831 7.513258 3.717632 4.290584 5.634257 4.348225 3.333108 5.613484 6.557781 6.120315 4.134278 6.183063 5.499359 7.710994 7.397470 8.077746 1.100767 6.418886 8.325559 6.450684 3.958318 5.829365 6.239257 8.478573 7.968824 9.074932 1.808498 1.811183 0.000000 5.509423 2.132380 5.474518 2.963130 3.672771 2.932973 2.848818 4.882836 3.754583 2.709109 4.967414 5.861753 4.218135 5.910854 3.932084 5.083622 4.965325 5.679313 1.107367 6.855786 3.262388 6.827576 4.798250 6.897935 4.302859 6.102534 5.927173 6.175130 4.836120 6.501144 0.000000 5.040403 2.121986 6.702142 2.167488 3.996766 3.281619 2.835657 4.875762 4.648472 2.992565 5.887627 6.067262 4.710954 6.510587 4.294863 5.625394 5.447234 4.872223 1.101729 8.043007 4.495431 6.860413 5.279540 7.541401 4.581618 6.683143 6.417608 5.508473 3.867833 5.498485 1.802595 0.000000 6.731902 2.046080 7.265866 3.860082 5.273888 4.115496 4.177669 6.369556 5.537260 3.320821 6.761625 7.456216 5.468190 7.638676 4.284568 6.096107 5.594115 6.650011 1.101003 8.630263 5.047595 8.348158 6.220184 8.630555 4.220081 7.177160 6.408667 7.218268 5.652671 7.313777 1.809133 1.819138 0.000000 6.527723 8.728900 2.133727 7.291895 5.145330 7.149554 6.499759 5.196336 4.094544 8.244403 2.776587 4.229152 7.127147 2.875970 9.188804 8.188799 9.173725 7.167292 8.057943 1.107651 4.520712 4.777999 6.494107 2.387484 10.067620 8.420056 10.067157 6.751056 7.342436 8.171446 7.041008 8.119687 8.768965 0.000000 6.488336 8.906586 2.133848 7.515520 5.145990 6.958422 6.531903 5.196103 4.086690 8.157314 2.774673 4.225539 6.575895 2.876690 8.910578 7.481565 8.622588 7.443725 8.517778 1.107615 4.506954 4.759297 5.798989 2.385142 9.870914 7.490840 9.424922 7.189922 7.753462 8.347410 7.541510 8.626994 9.343135 1.810123 0.000000 7.512111 8.800424 2.048141 7.922144 5.732932 7.225323 6.940013 6.122193 4.428950 8.207467 3.328242 5.367079 7.006565 3.962616 8.926828 7.825143 8.766383 8.343662 8.318850 1.099688 4.482295 6.069261 6.459756 3.686204 9.770269 7.941904 9.531741 8.107004 8.438499 9.343017 7.250839 8.602043 8.985316 1.804471 1.804383 0.000000 0.4414802 0.2279981 0.1871167 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10306 LenP2D= 33099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.34D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.632355218960 -918.664711831292 -0.032356612332 -918.820147186187 -0.155435354895 -918.180927337985 0.639219848203 -918.875654744595 -0.694727406610 -918.926605754526 -0.050951009931 -918.931208191340 -0.004602436813 -918.931513245862 -0.000305054523 -918.931554537892 -0.000041292029 -918.931560718082 -0.000006180190 -918.931645021445 -0.000084303363 -918.931645192778 -0.000000171333 -918.931645345566 -0.000000152788 -918.931645530671 -0.000000185105 -918.931645561160 -0.000000030489 -918.931645562285 -0.000000001125 -918.931645562439 -0.000000000154 -918.931645562413 0.000000000026 -918.931645562 18 9.161512519600e+02 -5.205546288817e+03 1.840943024128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.96697716e-01 5.18243590e-01 1.08034371e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029181927 -0.020553938 0.022572850 0.015907137 -0.008671169 -0.027136026 0.008707835 0.033984209 -0.006115134 0.001341099 -0.005038732 -0.046787373 0.031661858 0.007893631 0.002353699 -0.017975093 -0.002559791 0.009368284 -0.006538688 -0.004840637 0.002489331 -0.031923462 -0.002444297 0.005071319 -0.005273080 0.019609241 0.001365586 0.011825344 0.002060966 0.008443821 -0.007845388 -0.009288526 0.001802512 -0.006455743 -0.003719924 0.001295067 0.000018750 -0.003633689 0.017213673 -0.007246430 -0.020703635 0.005445732 0.011683778 0.004130907 0.002633290 -0.003060575 -0.006063509 0.010937321 0.008652228 0.000463505 0.005500735 -0.000012486 -0.010422441 -0.016117892 -0.001988430 0.012850278 -0.004922121 -0.014255677 0.013945252 0.003306622 0.001695169 0.005107425 -0.000343710 -0.000545930 -0.006016398 0.001023121 -0.007579378 -0.001974134 -0.003468375 -0.004751376 0.004631998 0.001412118 0.003618367 0.002801467 -0.004727302 -0.000728786 -0.002560358 0.005704854 0.005355576 0.000609838 0.003967878 -0.009134801 -0.002658772 -0.004096337 0.001773915 0.005292385 -0.007225451 0.003599277 -0.003691674 0.002921139 0.003670160 0.008307771 0.005985406 -0.008987265 0.003527771 0.002676235 0.000850619 -0.001761757 -0.005064421 -0.004853388 -0.007661320 -0.001855088 -0.002414224 -0.006968448 0.005622441 0.002027157 0.006016505 -0.001253804 0.046787373 0.010973395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.968743890286 -918.968764006848 -0.000020116562 -918.968763138414 0.000000868434 -918.968764236746 -0.000001098332 -918.968764257947 -0.000000021201 -918.968764263565 -0.000000005618 -918.968764264545 -0.000000000980 -918.968764264559 -0.000000000015 -918.968764264633 -0.000000000074 -918.968764265 9 9.145344617074e+02 -5.144742868583e+03 1.811565976621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 V V V V V V -18.799632 -18.793455 -18.767602 -18.751913 -9.991572 -9.976581 -9.973258 -9.962440 -9.957884 -9.939697 -9.928366 -9.925503 -9.922624 -9.920601 -9.916035 -9.915671 -9.915265 -9.914213 -9.906732 -9.906034 -0.975449 -0.968929 -0.949162 -0.939106 -0.787547 -0.780009 -0.712439 -0.694757 -0.689982 -0.685297 -0.646514 -0.630656 -0.608639 -0.592434 -0.565798 -0.550124 -0.532050 -0.506177 -0.486042 -0.464017 -0.454038 -0.446890 -0.439528 -0.427031 -0.419950 -0.413078 -0.405175 -0.395051 -0.391337 -0.391246 -0.387783 -0.382153 -0.375386 -0.373833 -0.354965 -0.349914 -0.341780 -0.338418 -0.326759 -0.321319 -0.319268 -0.298069 -0.289853 -0.285423 -0.266028 -0.265004 -0.240999 -0.231709 -0.212753 -0.203827 -0.197691 -0.193289 -0.094979 -0.053501 -0.037049 -0.032888 -0.000070 0.036760 0.046108 0.055571 0.083188 0.085879 0.092449 0.096881 0.101712 0.114352 0.123272 0.134211 0.137052 0.143021 0.148878 0.153577 0.156424 0.161438 0.164360 0.168243 0.175658 0.179906 0.185419 0.187906 0.193452 0.198174 0.215719 0.219980 0.224735 0.225814 0.233443 0.240411 0.242296 0.245880 0.263765 0.265722 0.268649 0.278265 0.279072 0.285730 0.290419 0.297424 0.305406 0.311844 0.321632 0.324593 0.327983 0.341766 0.350514 0.355500 0.359591 0.366524 0.370248 0.378447 0.385067 0.389058 0.393482 0.398856 0.403892 0.410902 0.417950 0.421723 0.427330 0.431174 0.432146 0.441041 0.446823 0.464235 0.479166 0.488197 0.505026 0.510286 0.528006 0.545051 0.546346 0.568410 0.582041 0.583395 0.605219 0.611429 0.621245 0.636216 0.642501 0.655018 0.661894 0.696989 0.706848 0.731471 0.744637 0.778252 0.782686 0.790109 0.803151 0.833261 0.841606 0.862117 0.868863 0.881639 0.896783 0.913552 0.916624 0.933314 0.950024 0.951865 0.962927 0.976769 0.988181 1.004669 1.021259 1.027907 1.037946 1.039082 1.061963 1.067806 1.081366 1.090752 1.097718 1.104834 1.120939 1.129799 1.136344 1.170568 1.184258 1.196034 1.214540 1.227274 1.260488 1.274175 1.336080 1.353163 1.464082 1.486344 1.680643 1.746412 1.775725 1.800077 22.255537 22.401151 22.505722 22.506966 22.528662 22.545008 22.549088 22.570831 22.582357 22.607292 22.665117 22.671688 22.695050 22.703256 22.771246 22.781550 41.542586 41.552961 41.563004 41.585653 29.116487 29.116340 29.117407 29.116609 15.955229 15.956374 15.956536 15.955900 15.958287 15.958023 15.958442 15.952802 15.953462 15.954571 15.952969 15.954101 15.955899 15.954417 15.954003 15.955511 2.536532 2.535081 2.522393 2.623745 1.593410 1.559041 1.637800 1.717157 1.691936 1.671142 1.650579 1.671122 1.713365 1.632050 1.488709 1.468108 1.631495 1.694131 1.338980 1.588716 1.656785 1.481765 1.402461 1.408979 1.163703 1.331923 1.268396 1.281914 1.492995 1.316615 1.327449 1.279454 1.448762 1.302757 1.644414 1.429911 1.193603 1.452962 1.598627 1.588890 1.399881 1.655073 2.088126 1.678631 1.928557 1.918088 1.193582 1.414584 2.242464 2.270120 1.767058 1.919838 1.892195 1.396374 1.683107 1.569686 1.827403 1.909044 2.004981 1.957478 1.245307 1.716031 1.426188 1.460703 1.626658 1.395443 1.319750 1.220803 1.305718 1.298025 1.473125 1.469939 1.331473 1.192199 1.701002 1.725872 1.159476 1.204788 1.477703 1.554300 1.694110 1.743435 1.474896 1.188575 1.240717 1.189726 1.394354 1.442890 1.617282 1.401554 1.512507 1.567470 1.536076 1.676981 1.323060 1.492634 1.906489 1.633313 1.721816 1.894029 1.968043 2.275873 1.566875 1.667750 1.474407 1.607734 1.817923 1.688259 1.786748 2.133323 1.856684 2.215270 1.597440 1.813311 1.861543 1.880891 2.090803 2.104160 1.879781 2.168380 1.949426 2.011016 1.787435 1.976154 1.999644 2.039603 2.280295 2.252982 1.997640 1.969513 2.081401 1.909899 2.351858 2.448632 2.677641 2.778841 2.484227 2.620649 1.948404 1.874030 2.015451 2.741236 2.757446 2.531499 2.557644 2.570065 2.581141 2.585920 2.604022 2.698025 2.764915 2.702750 2.669398 2.741079 2.820537 2.615565 2.898890 2.842876 2.698065 2.834254 2.841460 2.866876 2.869504 2.903979 2.844376 2.826791 2.571203 2.698684 2.841324 2.826744 2.775371 2.778361 2.694373 2.728217 2.804647 2.749220 2.750846 2.738282 2.674417 2.791559 2.870045 2.835749 2.787071 2.848600 2.788294 2.780806 2.926239 2.955727 5.227593 5.372973 5.401667 5.441365 57.410477 57.405943 57.393361 57.399462 57.396224 57.396320 57.407640 57.406219 57.403430 57.402361 57.395695 57.401112 57.391191 57.399875 57.381313 57.384212 105.844123 105.842792 105.841525 105.839829 9.145344617074D+02 PT5812S Fri May 5 03:54:08 2017 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 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.277447 -0.247048 -0.237856 -0.165589 0.281622 0.221621 -0.062908 0.170847 -0.523989 0.217725 0.362139 -0.388144 -0.325389 -0.377800 -0.374447 -0.268566 -0.203131 -0.536396 -0.525979 -0.563735 0.263950 0.251031 0.264168 0.253183 0.255036 0.236741 0.236338 0.210202 0.250570 0.233068 0.213185 0.214443 0.244605 0.223814 0.223010 0.251125 0.00000 -9.97658 -9.97326 -9.96244 -9.95788 -9.93970 -9.92837 -9.92550 -9.92262 -9.92060 -9.91604 -9.91567 -9.91527 -9.91421 -9.90673 -9.90603 -0.97545 -0.96893 -0.94916 -0.93911 -0.78755 -0.78001 -0.71244 -0.69476 -0.68998 -0.68530 -0.64651 -0.63066 -0.60864 -0.59243 -0.56580 -0.55012 -0.53205 -0.50618 -0.48604 -0.46402 -0.45404 -0.44689 -0.43953 -0.42703 -0.41995 -0.41308 -0.40517 -0.39505 -0.39134 -0.39125 -0.38778 -0.38215 -0.37539 -0.37383 -0.35496 -0.34991 -0.34178 -0.33842 -0.32676 -0.32132 -0.31927 -0.29807 -0.28985 -0.28542 -0.26603 -0.26500 -0.24100 -0.23171 -0.21275 -0.20383 -0.19769 -0.19329 -0.09498 -0.05350 -0.03705 -0.03289 -0.00007 0.03676 0.04611 0.05557 0.08319 0.08588 0.09245 0.09688 0.10171 0.11435 0.12327 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H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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-0.494910 0.175418 0.328599 -0.343343 -0.303234 -0.348340 -0.359198 -0.268849 -0.210893 -0.520379 -0.530708 -0.536885 0.283576 0.246563 0.259854 0.245400 0.254911 0.232874 0.232462 0.202466 0.263575 0.228134 0.213383 0.278425 0.230734 0.220990 0.221423 0.247216 0.00000 -1.58490916e+00 8.08044353e-01 2.65724684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0284 2.0538 0.6754 4.5720 -96.4217 -117.7339 -107.0917 2.0982 2.3889 1.9501 10.6607 -10.6514 -0.0093 2.0982 2.3889 1.9501 -115.4998 -7.0477 -25.4354 -18.9247 36.0542 37.7952 13.6064 -2.6696 -33.8619 -17.8080 -4341.5538 -1643.3883 -1420.6062 -254.0326 -42.1019 -204.0688 -241.8220 -4.1052 -307.9029 -1017.3854 -1001.2786 -487.8449 -16.5103 -30.8471 -22.3354 0 -918.9687643 6.784E-9 2.31E-5 7.9259847,-7.9190789,-0.0069059,1.559986,1.776118,1.4498724 C01 [X(C16H16O4)] -1.5849092 0.8080444 0.2657247 @ -0.000013377 -0.000006443 -0.000020860 -0.000000610 -0.000010777 0.000084948 -0.000008065 0.000024818 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0.000007953 0.000006814 -0.000001829 -0.000001417 -0.000008135 0.000004991 -0.000001978 -0.000002916 0.000010486 0.000008615 -0.000005239 0.000016015 0.000004929 0.000005037 -0.000003184 0.000004435 0.000005504 -0.000000033 0.000001630 0.000008024 -0.000000782 256.16879999999986 AuxInfo=1/0/N:20,19,18,16,17,13,15,14,12,9,11,6,5,10,8,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s1s5;s5;s2s6;s3s9;s8;s6;s11s12;s10;s13;s15s16;s1;s2;s3;s9;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000036279 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:20,19,18,16,17,13,15,14,12,9,11,6,5,10,8,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s1s5;s5;s2s6;s3s9;s8;s6;s11s12;s10;s13;s15s16;s1;s2;s3;s9;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1628.inp" -scrdir="/scratch/" chk=000036279-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036279 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000165 0.000042 0.029922 0.008386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.873128e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1499.6736528487 232 544 232 72 72 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 36 36 36 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 0 256.16879999999986 AuxInfo=1/0/N:20,19,18,16,17,13,15,14,12,9,11,6,5,10,8,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s1s5;s5;s2s6;s3s9;s8;s6;s11s12;s10;s13;s15s16;s1;s2;s3;s9;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.963950 0.000000 5.643510 6.935339 0.000000 2.963087 3.142012 5.892423 0.000000 2.477377 4.515358 3.700281 2.411233 0.000000 4.224481 2.539802 5.256549 2.419703 2.581255 0.000000 2.972700 3.160901 4.895051 1.272941 1.508048 1.496625 0.000000 1.410425 5.701175 4.238369 3.009770 1.430148 3.801441 2.568104 0.000000 3.749707 4.927410 2.381044 3.565167 1.415171 3.073678 2.520494 2.450787 0.000000 5.431542 1.393682 6.315272 3.042189 3.883219 1.435776 2.598753 5.115821 4.268998 0.000000 4.242873 6.316315 1.404212 4.765817 2.463699 4.460985 3.829856 2.837718 1.414436 5.674992 0.000000 2.427200 6.928313 3.760530 4.360558 2.454260 4.974092 3.848890 1.410746 2.809846 6.323248 2.439537 0.000000 4.533229 3.783531 5.148207 3.580504 2.992446 1.431239 2.495513 4.060493 3.254301 2.452360 4.445012 5.043018 0.000000 3.731749 7.205182 2.500148 5.093567 2.851626 5.259034 4.356479 2.462071 2.450896 6.574891 1.416936 1.412405 5.223175 0.000000 6.551328 2.340747 7.148185 4.378217 5.041322 2.471875 3.866794 6.264647 5.293417 1.421537 6.647622 7.428423 2.806720 7.611833 0.000000 5.831048 4.228584 6.131505 4.769546 4.390709 2.481809 3.800959 5.436112 4.509655 2.846823 5.626444 6.370500 1.403280 6.473562 2.445147 0.000000 6.721365 3.656163 7.078932 5.084705 5.249174 2.858427 4.334923 6.401339 5.399697 2.458956 6.636103 7.454179 2.433842 7.576411 1.403684 1.418656 0.000000 1.479553 6.237051 6.512894 3.097911 3.394869 5.029918 3.626172 2.449003 4.655609 6.020136 5.137344 3.278185 5.647426 4.575055 7.259066 6.952887 7.661196 0.000000 5.699369 1.468822 6.490218 2.838015 4.222092 3.088725 3.078807 5.333047 4.586502 2.508153 5.868264 6.464434 4.479463 6.704851 3.700405 5.236961 4.915522 5.736122 0.000000 6.513736 8.386976 1.464605 7.170606 4.913201 6.674859 6.229181 5.143287 3.721192 7.771826 2.451441 4.301235 6.483564 2.890113 8.589419 7.433181 8.450199 7.342844 7.882150 0.000000 4.650811 4.419570 2.554483 3.836894 2.184256 2.806841 2.731008 3.450170 1.094500 3.766382 2.161966 3.904089 3.023001 3.432317 4.676402 4.095243 4.820946 5.511941 4.177125 4.015727 0.000000 2.622149 7.838021 4.670217 5.068434 3.437305 5.899113 4.721652 2.156846 3.904278 7.249764 3.437096 1.095212 5.934141 2.180979 8.352189 7.236767 8.351663 3.277772 7.362017 4.973378 4.998416 0.000000 3.994936 4.692019 4.623705 3.810503 2.607547 2.172815 2.655922 3.439276 2.853010 3.439529 3.822622 4.252426 1.094789 4.434063 3.901223 2.165147 3.427239 5.279718 5.179016 5.844947 2.925421 5.094827 0.000000 4.596056 8.270477 2.796055 6.160962 3.945479 6.329531 5.450225 3.444725 3.451077 7.642482 2.194822 2.171218 6.217757 1.094005 8.649663 7.413275 8.558400 5.359900 7.730304 2.592590 4.344780 2.504605 5.377943 0.000000 7.469515 2.479405 8.038127 5.074263 5.992807 3.446671 4.740874 7.225462 6.232457 2.156590 7.595774 8.415552 3.900331 8.595285 1.094193 3.447450 2.185219 8.055573 3.899948 9.488399 5.554668 9.342279 4.994888 9.636557 0.000000 6.324426 5.321990 6.398348 5.676809 5.015668 3.468911 4.657240 5.925070 5.040031 3.941270 5.973170 6.711926 2.170928 6.754485 3.439327 1.094466 2.188731 7.567064 6.312611 7.581220 4.692964 7.518544 2.495859 7.605200 4.359565 0.000000 7.744330 4.505370 7.950960 6.148741 6.318883 3.953921 5.427839 7.450337 6.412618 3.446635 7.598613 8.472383 3.430412 8.558512 2.165473 2.186917 1.095592 8.705359 5.835576 9.285982 5.791790 9.356564 4.337884 9.509993 2.517445 2.528804 0.000000 2.139436 7.020837 6.428495 3.922948 3.832739 5.819861 4.359246 2.721102 4.890706 6.852333 5.097307 3.088025 6.418006 4.332930 8.136682 7.771287 8.537086 1.108559 6.354311 7.079199 5.826674 2.875349 5.962123 4.952570 8.943039 8.355189 9.599043 0.000000 2.120926 5.402289 6.542662 2.346965 3.280049 4.579994 3.161861 2.774309 4.539416 5.382820 5.231368 3.807594 5.446352 4.933547 6.688874 6.738690 7.271695 1.103582 4.797266 7.508476 5.241097 4.051094 5.281217 5.810984 7.394238 7.483353 8.329499 1.821169 0.000000 2.063765 6.787831 7.513258 3.717632 4.290584 5.634257 4.348224 3.333108 5.613484 6.557781 6.120314 4.134278 6.183063 5.499359 7.710994 7.397470 8.077746 1.100767 6.418885 8.325559 6.450684 3.958318 5.829365 6.239257 8.478573 7.968824 9.074932 1.808498 1.811184 0.000000 5.509423 2.132380 5.474518 2.963130 3.672772 2.932974 2.848819 4.882836 3.754583 2.709110 4.967415 5.861753 4.218136 5.910855 3.932085 5.083622 4.965325 5.679314 1.107367 6.855786 3.262388 6.827576 4.798250 6.897936 4.302859 6.102535 5.927173 6.175130 4.836120 6.501144 0.000000 5.040402 2.121986 6.702143 2.167488 3.996767 3.281619 2.835657 4.875762 4.648472 2.992566 5.887628 6.067262 4.710954 6.510587 4.294864 5.625394 5.447234 4.872223 1.101729 8.043007 4.495431 6.860413 5.279539 7.541402 4.581618 6.683143 6.417608 5.508473 3.867833 5.498484 1.802595 0.000000 6.731902 2.046080 7.265866 3.860082 5.273889 4.115496 4.177670 6.369556 5.537260 3.320821 6.761625 7.456217 5.468190 7.638676 4.284568 6.096106 5.594114 6.650012 1.101003 8.630263 5.047595 8.348159 6.220183 8.630555 4.220081 7.177160 6.408666 7.218269 5.652671 7.313777 1.809133 1.819138 0.000000 6.527724 8.728900 2.133727 7.291895 5.145330 7.149554 6.499759 5.196336 4.094544 8.244404 2.776587 4.229152 7.127146 2.875970 9.188804 8.188799 9.173725 7.167292 8.057943 1.107651 4.520712 4.778000 6.494108 2.387484 10.067621 8.420057 10.067157 6.751055 7.342436 8.171447 7.041009 8.119688 8.768965 0.000000 6.488337 8.906586 2.133848 7.515520 5.145990 6.958422 6.531903 5.196104 4.086690 8.157314 2.774673 4.225540 6.575895 2.876690 8.910578 7.481565 8.622588 7.443725 8.517778 1.107614 4.506954 4.759298 5.798989 2.385143 9.870914 7.490839 9.424921 7.189922 7.753462 8.347410 7.541510 8.626994 9.343135 1.810123 0.000000 7.512112 8.800425 2.048141 7.922144 5.732931 7.225324 6.940013 6.122193 4.428950 8.207468 3.328242 5.367080 7.006565 3.962616 8.926829 7.825143 8.766383 8.343661 8.318851 1.099688 4.482295 6.069261 6.459757 3.686204 9.770270 7.941904 9.531741 8.107003 8.438500 9.343017 7.250839 8.602043 8.985317 1.804470 1.804383 0.000000 C16H16O4 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 0 256.16879999999986 AuxInfo=1/0/N:20,19,18,16,17,13,15,14,12,9,11,6,5,10,8,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s4s5s6;s1s5;s5;s2s6;s3s9;s8;s6;s11s12;s10;s13;s15s16;s1;s2;s3;s9;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4414802 0.2279981 0.1871167 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= 11628 NPrTT= 59808 LenC2= 10306 LenP2D= 33099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.34D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.690437108634 -918.780009256964 -0.089572148329 -918.836987227586 -0.056977970622 -918.207748056848 0.629239170738 -918.915142038737 -0.707393981889 -918.959663323633 -0.044521284895 -918.968273481403 -0.008610157770 -918.968627811290 -0.000354329887 -918.968681272397 -0.000053461107 -918.968697197833 -0.000015925436 -918.968701776066 -0.000004578233 -918.968701475368 0.000000300697 -918.968702153574 -0.000000678206 -918.968702274188 -0.000000120613 -918.968702318967 -0.000000044779 -918.968702320438 -0.000000001472 -918.968702320606 -0.000000000168 -918.968702320608 -0.000000000001 -918.968702320634 -0.000000000026 -918.968702321 19 9.145348391644e+02 -5.144743650679e+03 1.811566456345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778184. IVT= 183726 IEndB= 183726 NGot= 4160749568 MDV= 3795295937 LenX= 3795295937 LenY= 3795241672 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605141. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 5.02D+02 1.02D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.86D+02 2.21D+00. 108 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 8.54D-01 8.96D-02. 108 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 5.28D-04 1.38D-03. 78 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 7.37D-08 2.10D-05. 8 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 6.83D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.68D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 521 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.554 -5.136 195.296 4.604 11.218 148.520 425.287 -8.949 390.844 33.382 31.449 283.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2120.100S Fri May 5 03:58:47 2017 -18.79962 -18.79346 -18.76761 -18.75190 -9.99156 -9.97658 -9.97324 -9.96243 -9.95788 -9.93970 -9.92837 -9.92548 -9.92262 -9.92058 -9.91602 -9.91566 -9.91526 -9.91421 -9.90672 -9.90603 -0.97544 -0.96893 -0.94916 -0.93911 -0.78754 -0.78000 -0.71243 -0.69475 -0.68998 -0.68529 -0.64651 -0.63065 -0.60864 -0.59243 -0.56579 -0.55012 -0.53205 -0.50617 -0.48604 -0.46401 -0.45404 -0.44688 -0.43952 -0.42703 -0.41995 -0.41308 -0.40518 -0.39505 -0.39134 -0.39124 -0.38778 -0.38215 -0.37538 -0.37383 -0.35496 -0.34991 -0.34177 -0.33841 -0.32676 -0.32132 -0.31926 -0.29807 -0.28985 -0.28542 -0.26603 -0.26500 -0.24099 -0.23171 -0.21276 -0.20382 -0.19769 -0.19329 -0.09497 -0.05350 -0.03704 -0.03289 -0.00007 0.03676 0.04610 0.05558 0.08319 0.08589 0.09246 0.09689 0.10171 0.11435 0.12327 0.13421 0.13705 0.14302 0.14889 0.15359 0.15643 0.16144 0.16436 0.16825 0.17566 0.17992 0.18544 0.18792 0.19346 0.19819 0.21576 0.22001 0.22473 0.22584 0.23346 0.24041 0.24231 0.24589 0.26377 0.26574 0.26866 0.27828 0.27906 0.28573 0.29042 0.29745 0.30544 0.31189 0.32165 0.32461 0.32801 0.34179 0.35052 0.35547 0.35959 0.36653 0.37028 0.37847 0.38510 0.38906 0.39348 0.39887 0.40395 0.41088 0.41796 0.42174 0.42734 0.43117 0.43217 0.44104 0.44684 0.46429 0.47916 0.48821 0.50502 0.51030 0.52801 0.54507 0.54633 0.56840 0.58205 0.58341 0.60523 0.61144 0.62126 0.63623 0.64257 0.65502 0.66192 0.69699 0.70685 0.73147 0.74463 0.77825 0.78269 0.79011 0.80315 0.83326 0.84161 0.86212 0.86888 0.88163 0.89678 0.91356 0.91663 0.93333 0.95005 0.95186 0.96292 0.97678 0.98818 1.00466 1.02126 1.02793 1.03793 1.03908 1.06197 1.06778 1.08137 1.09075 1.09773 1.10484 1.12096 1.12981 1.13634 1.17057 1.18426 1.19603 1.21457 1.22729 1.26046 1.27421 1.33607 1.35316 1.46411 1.48635 1.68064 1.74643 1.77572 1.80008 22.25555 22.40116 22.50572 22.50697 22.52866 22.54500 22.54909 22.57084 22.58237 22.60730 22.66512 22.67170 22.69506 22.70327 22.77125 22.78156 41.54259 41.55296 41.56301 41.58565 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 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.286391 -0.258192 -0.265770 -0.244535 0.220995 0.159844 0.080886 0.144314 -0.495162 0.175317 0.328605 -0.343443 -0.303348 -0.348216 -0.359187 -0.268861 -0.210915 -0.520328 -0.530718 -0.536925 0.283591 0.246577 0.259904 0.245358 0.254923 0.232867 0.232470 0.202459 0.263534 0.228149 0.213390 0.278422 0.230742 0.220995 0.221432 0.247218 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.286391 -0.258192 -0.265770 -0.244535 0.220995 0.159844 0.080886 0.144314 -0.211570 0.175317 0.328605 -0.096866 -0.043444 -0.102858 -0.104265 -0.035994 0.021555 0.173814 0.191836 0.152720 0.00000 -1.49338130e+00 -9.09165885e-01 4.22559785e-01 2.43554086e+02 -5.13646756e+00 1.95296051e+02 4.60376623e+00 1.12178073e+01 1.48519736e+02 -8.5437 -5.6549 0.0008 0.0010 0.0011 3.1794 27.0958 38.1733 55.9054 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0728 38.0751 55.9039 75.3324 90.2376 102.7782 107.1205 133.4523 153.2206 165.1619 190.9847 205.6905 215.1071 223.5747 238.3726 252.9221 262.8490 294.8908 330.6880 364.0858 404.6128 414.9692 434.3596 437.6393 481.3257 507.4818 526.7918 540.0347 568.4003 593.3839 637.0414 670.9839 688.9204 710.9007 747.3573 757.6856 765.9224 790.2069 821.4638 831.0667 869.5352 895.8824 925.4598 936.2018 955.4141 958.1100 978.8798 985.8258 1005.5637 1041.3908 1083.1806 1108.6146 1112.5328 1112.9455 1118.1696 1136.8584 1151.4367 1155.7550 1163.4054 1170.6946 1189.8287 1219.1867 1227.5942 1250.0024 1270.3732 1275.8278 1364.0350 1382.2774 1401.7502 1412.8469 1421.5206 1437.2447 1437.8864 1451.4901 1452.8687 1466.8605 1467.4055 1471.2522 1472.4764 1476.7302 1482.2110 1539.4691 1563.7708 1572.7617 1608.7713 1613.4753 2958.7066 2960.8387 2974.0867 3046.1428 3069.2973 3082.7409 3121.2280 3121.3341 3126.4917 3134.9603 3145.9281 3146.6692 3157.0785 3163.2958 3168.2967 3174.6401 5.2752 4.8754 4.4332 3.4269 3.3622 3.6944 3.1338 4.6355 2.2241 1.6643 3.1746 2.3906 2.5732 2.3026 3.6910 1.6864 2.3118 2.7318 5.1508 6.2088 4.7990 4.5425 4.5956 5.1922 4.7676 5.0134 4.3128 3.7379 3.5411 4.9309 5.9465 5.6288 5.3265 4.5044 5.4816 3.4952 1.5195 2.9987 1.6739 6.5853 1.5009 1.6094 5.1946 1.4401 5.3953 1.4623 7.9126 1.3308 4.3595 2.2302 2.7453 1.2694 1.2703 1.2592 1.5984 1.5670 1.3377 1.3276 1.3990 1.0941 2.1523 4.1719 3.5509 1.6503 1.6722 3.2294 8.6841 7.2661 2.7241 1.8267 1.4251 1.3888 1.3311 1.0606 1.0809 1.4702 1.0618 1.3656 1.2635 1.7409 1.0591 6.0351 6.6530 8.0871 6.2589 6.8205 1.0331 1.0338 1.0332 1.1040 1.0994 1.0987 1.1038 1.1042 1.0992 1.0855 1.0878 1.0898 1.0915 1.0947 1.0959 1.1000 0.0023 0.0042 0.0082 0.0115 0.0161 0.0230 0.0212 0.0486 0.0308 0.0267 0.0682 0.0596 0.0702 0.0678 0.1236 0.0636 0.0941 0.1400 0.3319 0.4849 0.4629 0.4609 0.5109 0.5859 0.6508 0.7607 0.7052 0.6423 0.6741 1.0229 1.4218 1.4931 1.4895 1.3412 1.8039 1.1822 0.5252 1.1032 0.6655 2.6798 0.6686 0.7610 2.6213 0.7437 2.9017 0.7909 4.4671 0.7620 2.5972 1.4250 1.8977 0.9192 0.9264 0.9190 1.1774 1.1933 1.0449 1.0448 1.1157 0.8835 1.7952 3.6537 3.1528 1.5193 1.5901 3.0971 9.5198 8.1798 3.1537 2.1484 1.6967 1.6903 1.6215 1.3165 1.3443 1.8638 1.3470 1.7416 1.6141 2.2368 1.3709 8.4270 9.5856 11.7860 9.5442 10.4614 5.3284 5.3397 5.3847 6.0354 6.1020 6.1518 6.3357 6.3384 6.3304 6.2857 6.3429 6.3577 6.4100 6.4540 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