Gaussian 09 GINC-KIMIK2123 CBGUSER 000075149 EM64L-G09RevD.01 10-Jun-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 240.12479999999988 0 1 AuxInfo=1/0/N:17,16,14,13,15,11,7,8,10,9,18,12,3,5,6,4,1,2/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:32OOOO1OO1CCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;;s9;s1;s2s4s9;s9;s10;s3s11;s13;s14s16;s5s6s10;s7;s7;s8;s8;s11;s11;s13;s14;s15;s15;s16;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6364.inp" -scrdir="/scratch/" chk=000075149.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075149 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 16 16 16 16 16 16 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 15.9949146 15.9949146 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 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 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 (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 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 7 11 8 12 15 31 12 18 32 18 8 19 20 21 22 10 12 13 14 18 15 23 24 16 25 17 26 27 28 17 29 30 1.4225 1.4207 1.4317 1.3672 1.4224 0.9724 1.2367 1.3602 0.981 1.2338 1.5166 1.0956 1.0954 1.0955 1.0951 1.395 1.4571 1.3949 1.395 1.4572 1.5167 1.0968 1.0967 1.395 1.0871 1.3949 1.0868 1.0951 1.095 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 15 18 1 1 1 8 8 19 2 2 2 7 7 21 10 10 12 9 9 14 1 1 1 15 15 23 2 2 4 9 9 16 10 10 17 3 3 3 11 11 27 13 13 17 14 14 16 5 5 6 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 11 12 31 32 8 19 20 19 20 20 7 21 22 21 22 22 12 13 13 14 18 18 15 23 24 23 24 24 4 9 9 16 25 25 17 26 26 11 27 28 27 28 28 17 29 29 16 30 30 6 10 10 111.4898 116.764 106.9916 111.8407 109.0415 109.5858 109.1058 109.587 110.3948 109.111 109.0404 111.6416 106.4662 111.7187 110.1434 107.689 121.3004 119.9967 118.7029 119.9994 121.3012 118.6994 109.0419 110.1695 110.2604 109.8231 109.8855 107.6484 124.1937 111.4774 124.3288 120.0002 120.6904 119.3094 119.995 121.8281 118.1716 109.0432 109.1748 109.2432 110.7092 110.7412 107.898 120.0012 120.0003 119.9984 120.0075 120.0215 119.9707 122.3137 112.3727 125.3136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 12 12 12 8 8 31 31 31 32 32 1 1 1 19 19 19 20 20 20 12 12 13 13 10 10 13 13 10 10 12 12 9 9 18 18 9 9 14 14 1 1 1 23 23 23 24 24 24 9 9 25 25 10 10 26 26 13 13 29 29 1 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 7 7 7 11 11 11 8 8 8 12 12 15 15 15 18 18 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 19 20 15 23 24 7 21 22 4 9 11 27 28 6 10 2 21 22 2 21 22 2 21 22 14 18 14 18 2 4 2 4 16 25 16 25 17 26 17 26 5 6 5 6 3 27 28 3 27 28 3 27 28 17 29 17 29 16 30 16 30 14 30 14 30 -179.9964 -60.0477 59.3594 -179.9984 -59.4034 59.2735 -90.0001 33.9234 151.191 0.0019 -179.9394 -179.9775 -58.9062 58.8701 0.0494 -179.8855 -60.8787 175.2434 55.6075 179.1733 55.2954 -64.3405 58.9717 -64.9062 175.458 -179.9844 -0.0153 -0.0036 179.9656 -90.0799 89.9789 89.939 -90.0022 0.0105 -179.9798 179.9919 0.0016 -0.0016 179.1459 -179.9715 -0.8241 149.9702 -29.9624 -30.0603 150.0071 179.1187 58.9888 -60.6471 58.3115 -61.8184 178.5457 -59.9237 179.9463 60.3105 -0.0123 -179.9525 179.9781 0.0379 -0.0002 179.8097 -179.1785 0.6314 0.0072 -179.8028 179.9474 0.1374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8262 LenP2D= 26639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.69D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00410 0.00428 0.00691 0.01175 0.01323 0.01729 0.01968 0.02087 0.02152 0.02157 0.02159 0.02159 0.02175 0.02206 0.02849 0.03454 0.04569 0.05353 0.05501 0.05629 0.05880 0.06051 0.06082 0.06256 0.07122 0.08653 0.10254 0.11206 0.11391 0.11602 0.12085 0.12130 0.13439 0.14253 0.14899 0.15588 0.15943 0.16001 0.16012 0.16375 0.16905 0.18910 0.21988 0.22501 0.23070 0.23711 0.23891 0.24271 0.24600 0.25416 0.25887 0.26721 0.29107 0.30681 0.31635 0.33486 0.33991 0.34071 0.34149 0.34215 0.34298 0.34343 0.34701 0.34879 0.35174 0.35209 0.35270 0.35378 0.37397 0.37804 0.38889 0.40066 0.41911 0.42417 0.42991 0.44483 0.46196 0.46476 0.46650 0.47872 0.48780 0.51963 0.52835 0.59081 0.87075 0.91000 1.34893 2.11066 6.94315 RFO step: Lambda=-2.40540570D-07. 1 2 3 0.00114409 0.00000166 0.00000000 0.00000120 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.78104 2.77722 2.81546 2.64276 2.82673 1.86508 2.36864 2.59753 1.96014 2.38443 2.88758 2.09783 2.09066 2.08851 2.08172 2.69152 2.83664 2.67464 2.67486 2.83255 2.90351 2.09031 2.09474 2.66775 2.06861 2.66740 2.06705 2.08837 2.08717 2.67166 2.06950 2.06965 2.01568 2.04198 1.93764 1.97189 1.89998 1.89965 1.94057 1.89890 1.91799 1.90620 1.92940 1.90205 1.83403 1.93420 1.92649 1.93520 2.15350 2.08643 2.04238 2.08687 2.10618 2.08579 1.86303 1.92993 1.92609 1.88563 1.94980 1.90878 2.16237 1.93629 2.18022 2.10333 2.07236 2.10743 2.10316 2.07018 2.10973 1.87383 1.90589 1.90682 1.89248 1.96851 1.91513 2.09270 2.09179 2.09865 2.09270 2.09270 2.09771 2.15571 1.97549 2.15162 2.33064 -1.88521 0.21528 -2.53636 -0.48943 1.62479 -1.78503 0.34476 2.41965 -0.15993 3.07704 2.60309 -1.63170 0.46299 0.18543 -2.98430 -1.29714 2.87526 0.72445 2.91824 0.80745 -1.34335 0.83197 -1.27881 2.85357 3.04215 -0.19992 -0.05299 2.98813 -0.79639 2.44176 2.29984 -0.74520 0.03400 -3.11967 -3.06405 0.06546 0.03304 -3.12494 -3.00926 0.11595 2.58812 -0.58153 -0.65388 2.45964 2.55704 0.49991 -1.62472 0.48106 -1.57608 2.58248 -1.61920 2.60685 0.48222 0.00549 3.13779 -3.12378 0.00852 0.00647 3.13440 -3.11837 0.00956 -0.02586 3.12943 3.12506 -0.00284 0.00006 0.00004 -0.00008 0.00008 0.00004 0.00000 0.00003 0.00009 -0.00018 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00007 -0.00007 0.00001 0.00001 0.00010 -0.00004 -0.00002 -0.00005 0.00001 0.00001 0.00018 -0.00005 -0.00005 -0.00005 -0.00002 0.00000 0.00009 -0.00001 -0.00008 -0.00002 0.00005 -0.00004 0.00004 0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00008 -0.00006 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00005 0.00008 0.00005 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00002 0.00005 0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00001 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00002 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 0.00024 0.00014 -0.00012 0.00012 0.00038 0.00001 0.00002 -0.00007 -0.00007 0.00019 -0.00005 0.00003 -0.00004 -0.00001 0.00008 -0.00005 -0.00008 -0.00002 -0.00002 -0.00004 -0.00003 -0.00009 0.00008 0.00004 0.00001 0.00006 -0.00001 -0.00008 0.00002 -0.00002 0.00000 0.00000 -0.00024 -0.00029 -0.00005 -0.00021 0.00015 -0.00022 0.00014 -0.00027 0.00034 -0.00016 0.00038 -0.00006 0.00011 0.00009 -0.00019 -0.00032 0.00012 -0.00001 -0.00013 0.00000 -0.00002 -0.00001 0.00011 0.00004 -0.00002 0.00004 -0.00016 -0.00001 -0.00016 0.00018 -0.00004 0.00003 -0.00007 0.00004 0.00001 0.00006 -0.00008 -0.00005 -0.00023 -0.00006 0.00030 0.00005 -0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00008 0.00009 -0.00003 -0.00082 -0.00118 -0.00144 0.00054 0.00067 0.00068 -0.00015 0.00017 -0.00018 -0.00053 -0.00032 -0.00247 -0.00227 -0.00246 0.00042 0.00017 0.00000 -0.00024 0.00024 0.00033 0.00009 0.00057 0.00049 0.00025 0.00073 -0.00072 -0.00102 -0.00018 -0.00048 0.00116 0.00138 0.00064 0.00086 0.00022 0.00023 0.00072 0.00073 -0.00006 -0.00023 0.00024 0.00008 0.00057 0.00032 0.00026 0.00001 0.00034 0.00048 0.00025 0.00021 0.00035 0.00012 0.00029 0.00043 0.00021 -0.00003 0.00001 -0.00004 0.00000 0.00025 0.00029 0.00042 0.00046 -0.00021 -0.00024 -0.00025 -0.00028 0.00004 0.00004 -0.00015 0.00014 0.00002 -0.00005 0.00001 0.00012 -0.00019 -0.00005 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00005 0.00001 0.00001 -0.00008 -0.00007 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00019 0.00007 0.00016 -0.00015 0.00002 -0.00004 -0.00003 0.00004 0.00025 0.00005 -0.00001 -0.00014 -0.00002 -0.00011 0.00002 0.00002 -0.00004 -0.00003 0.00000 0.00004 -0.00004 0.00016 -0.00007 -0.00017 0.00003 0.00009 0.00005 0.00007 -0.00011 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00006 -0.00010 -0.00001 0.00002 0.00012 -0.00009 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00010 -0.00001 0.00011 -0.00051 -0.00056 -0.00060 0.00118 0.00103 0.00120 0.00038 0.00040 0.00029 -0.00020 -0.00026 -0.00240 -0.00240 -0.00257 -0.00051 -0.00046 -0.00003 -0.00017 0.00009 0.00008 -0.00005 0.00020 0.00008 -0.00006 0.00020 -0.00013 -0.00001 -0.00010 0.00003 -0.00054 -0.00061 -0.00058 -0.00064 -0.00003 -0.00006 0.00000 -0.00003 0.00017 0.00008 0.00005 -0.00004 0.00043 0.00047 0.00055 0.00059 0.00124 0.00131 0.00134 0.00116 0.00124 0.00126 0.00115 0.00122 0.00125 0.00009 0.00000 0.00012 0.00002 -0.00011 -0.00007 -0.00002 0.00002 -0.00003 -0.00006 0.00007 0.00004 0.00027 0.00018 -0.00027 0.00026 0.00040 -0.00004 0.00003 0.00005 -0.00026 0.00014 -0.00008 0.00001 -0.00003 0.00001 0.00008 -0.00003 -0.00013 -0.00001 -0.00002 -0.00012 -0.00010 -0.00010 0.00006 0.00003 0.00001 0.00006 -0.00002 -0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00035 -0.00029 0.00014 -0.00014 0.00031 -0.00037 0.00016 -0.00031 0.00031 -0.00012 0.00063 -0.00001 0.00010 -0.00005 -0.00022 -0.00044 0.00014 0.00001 -0.00017 -0.00003 -0.00002 0.00003 0.00007 0.00020 -0.00008 -0.00014 -0.00013 0.00008 -0.00012 0.00025 -0.00014 0.00003 -0.00005 0.00002 0.00002 0.00006 -0.00009 0.00001 -0.00033 -0.00008 0.00031 0.00017 -0.00009 -0.00004 -0.00001 0.00005 0.00000 -0.00004 0.00004 -0.00017 0.00008 0.00009 -0.00133 -0.00174 -0.00203 0.00172 0.00170 0.00188 0.00023 0.00057 0.00011 -0.00073 -0.00058 -0.00487 -0.00467 -0.00503 -0.00008 -0.00029 -0.00003 -0.00041 0.00033 0.00042 0.00004 0.00078 0.00057 0.00019 0.00093 -0.00085 -0.00103 -0.00027 -0.00046 0.00062 0.00077 0.00006 0.00022 0.00019 0.00018 0.00072 0.00071 0.00011 -0.00015 0.00029 0.00004 0.00100 0.00078 0.00081 0.00060 0.00157 0.00179 0.00158 0.00137 0.00159 0.00138 0.00144 0.00166 0.00145 0.00006 0.00000 0.00008 0.00002 0.00015 0.00022 0.00041 0.00048 -0.00023 -0.00030 -0.00017 -0.00024 2.78132 2.77740 2.81519 2.64302 2.82713 1.86504 2.36866 2.59758 1.95988 2.38456 2.88749 2.09784 2.09063 2.08853 2.08180 2.69149 2.83651 2.67463 2.67484 2.83244 2.90341 2.09021 2.09480 2.66778 2.06862 2.66746 2.06704 2.08833 2.08717 2.67164 2.06949 2.06965 2.01533 2.04169 1.93779 1.97176 1.90029 1.89928 1.94074 1.89859 1.91831 1.90608 1.93003 1.90204 1.83413 1.93415 1.92628 1.93476 2.15364 2.08643 2.04221 2.08684 2.10616 2.08582 1.86310 1.93012 1.92601 1.88550 1.94967 1.90886 2.16225 1.93654 2.18007 2.10336 2.07231 2.10745 2.10318 2.07024 2.10964 1.87384 1.90556 1.90674 1.89280 1.96867 1.91504 2.09266 2.09178 2.09870 2.09269 2.09266 2.09775 2.15554 1.97557 2.15171 2.32931 -1.88695 0.21325 -2.53464 -0.48773 1.62667 -1.78479 0.34533 2.41976 -0.16066 3.07646 2.59822 -1.63637 0.45796 0.18535 -2.98459 -1.29717 2.87485 0.72478 2.91865 0.80749 -1.34258 0.83254 -1.27862 2.85450 3.04130 -0.20095 -0.05326 2.98767 -0.79576 2.44253 2.29990 -0.74498 0.03420 -3.11950 -3.06332 0.06617 0.03314 -3.12508 -3.00897 0.11598 2.58912 -0.58075 -0.65307 2.46024 2.55861 0.50170 -1.62314 0.48243 -1.57449 2.58386 -1.61776 2.60851 0.48367 0.00555 3.13779 -3.12370 0.00855 0.00661 3.13462 -3.11797 0.01004 -0.02609 3.12913 3.12488 -0.00308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000037 0.006342 0.001144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.279001e-07 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 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 7 11 8 12 15 31 12 18 32 18 8 19 20 21 22 10 12 13 14 18 15 23 24 16 25 17 26 27 28 17 29 30 1.4717 1.4696 1.4899 1.3985 1.4958 0.987 1.2534 1.3746 1.0373 1.2618 1.528 1.1101 1.1063 1.1052 1.1016 1.4243 1.5011 1.4154 1.4155 1.4989 1.5365 1.1061 1.1085 1.4117 1.0947 1.4115 1.0938 1.1051 1.1045 1.4138 1.0951 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 15 18 1 1 1 8 8 19 2 2 2 7 7 21 10 10 12 9 9 14 1 1 1 15 15 23 2 2 4 9 9 16 10 10 17 3 3 3 11 11 27 13 13 17 14 14 16 5 5 6 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 11 12 31 32 8 19 20 19 20 20 7 21 22 21 22 22 12 13 13 14 18 18 15 23 24 23 24 24 4 9 9 16 25 25 17 26 26 11 27 28 27 28 28 17 29 29 16 30 30 6 10 10 115.4901 116.9967 111.0187 112.9811 108.8605 108.842 111.1867 108.7989 109.893 109.2173 110.5467 108.9795 105.0824 110.8212 110.3799 110.8788 123.3865 119.5434 117.0197 119.5691 120.6755 119.5068 106.7435 110.5768 110.3569 108.0388 111.7153 109.3652 123.8947 110.9414 124.9173 120.512 118.7374 120.747 120.5021 118.6125 120.8786 107.3627 109.1996 109.2527 108.4313 112.787 109.7291 119.9031 119.8509 120.2438 119.9026 119.9027 120.1901 123.5131 113.1873 123.2788 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001 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 11 11 11 7 7 7 12 12 12 8 8 31 31 31 32 32 1 1 1 19 19 19 20 20 20 12 12 13 13 10 10 13 13 10 10 12 12 9 9 18 18 9 9 14 14 1 1 1 23 23 23 24 24 24 9 9 25 25 10 10 26 26 13 13 29 1 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 7 7 7 11 11 11 8 8 8 12 12 15 15 15 18 18 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 19 20 15 23 24 7 21 22 4 9 11 27 28 6 10 2 21 22 2 21 22 2 21 22 14 18 14 18 2 4 2 4 16 25 16 25 17 26 17 26 5 6 5 6 3 27 28 3 27 28 3 27 28 17 29 17 29 16 30 16 30 14 30 14 133.5361 -108.0144 12.3348 -145.3228 -28.0423 93.0938 -102.2746 19.7533 138.6357 -9.1634 176.3012 149.146 -93.4894 26.5276 10.6245 -170.9879 -74.3208 164.74 41.5081 167.2026 46.2634 -76.9685 47.6685 -73.2707 163.4974 174.3021 -11.4547 -3.036 171.2072 -45.6295 139.9025 131.771 -42.6969 1.9482 -178.7441 -175.557 3.7507 1.8929 -179.0456 -172.4182 6.6433 148.2886 -33.3195 -37.4647 140.9273 146.5075 28.6425 -93.0899 27.5624 -90.3026 147.9651 -92.7734 149.3615 27.6292 0.3143 179.7821 -178.9794 0.4884 0.3705 179.5878 -178.6696 0.5478 -1.4817 179.3032 179.0526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 240.12479999999988 AuxInfo=1/0/N:17,16,14,13,15,11,7,8,10,9,18,12,3,5,6,4,1,2/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:32OOOO1OO1CCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;;s9;s1;s2s4s9;s9;s10;s3s11;s13;s14s16;s5s6s10;s7;s7;s8;s8;s11;s11;s13;s14;s15;s15;s16;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.803562 0.000000 3.632744 6.260571 0.000000 4.314106 2.301920 7.499641 0.000000 4.729441 4.451213 5.788727 4.819378 0.000000 3.872108 3.372512 5.782201 2.978938 2.273007 0.000000 1.422548 2.401319 4.742888 3.335280 5.143684 3.671740 0.000000 2.394035 1.431657 6.010968 2.718884 5.464062 4.061155 1.516586 0.000000 4.679805 2.334735 7.586959 2.384279 3.589836 2.955781 4.379898 3.663031 0.000000 4.865627 3.199785 7.186532 3.279116 2.341465 2.392502 4.831244 4.502816 1.394961 0.000000 1.420676 4.112218 2.394034 5.283881 4.957685 4.220650 2.350038 3.679085 5.733135 5.660863 0.000000 3.793924 1.367168 7.033162 1.236662 4.158200 2.793714 3.163467 2.383614 1.457085 2.486154 4.910157 0.000000 5.776592 3.164860 8.803231 3.243035 4.713618 4.328502 5.461132 4.459767 1.394890 2.416042 6.943963 2.453789 0.000000 6.075897 4.426222 8.103458 4.544564 2.722164 3.565328 6.175660 5.796926 2.416136 1.394961 6.824366 3.759903 2.789805 0.000000 2.392636 4.973087 1.422397 6.447494 5.102664 5.030881 3.679713 4.781952 6.424268 6.163855 1.516700 5.863578 7.571500 7.125424 0.000000 6.827170 4.401009 9.566332 4.518645 4.913767 5.071800 6.679920 5.763530 2.416100 2.789795 7.921111 3.738592 1.394980 2.415951 8.372840 0.000000 6.955812 4.914806 9.252020 5.048219 4.091700 4.765587 6.984086 6.330410 2.789787 2.416054 7.868946 4.246626 2.415920 1.394928 8.174763 1.394667 0.000000 4.253740 3.442983 6.093528 3.478080 1.360216 1.233774 4.321808 4.470243 2.486250 1.457184 4.732212 2.909014 3.759914 2.453891 5.248592 4.246731 3.738619 0.000000 2.066126 3.349225 4.898533 4.066947 6.159587 4.601531 1.095597 2.148117 5.397196 5.903214 2.605317 4.095239 6.423114 7.258975 3.998145 7.687699 8.050915 5.356887 0.000000 2.060040 2.654864 4.877410 2.888579 4.612759 2.844479 1.095445 2.158226 4.123358 4.411428 2.592545 2.945967 5.343995 5.785826 3.986705 6.524801 6.710488 3.715640 1.784992 0.000000 3.356323 2.099162 6.893296 2.423174 6.141907 4.466875 2.174778 1.095466 3.950553 4.951101 4.510324 2.544232 4.618527 6.256479 5.742294 5.996752 6.698159 5.004688 2.479042 2.551614 0.000000 2.619668 2.034109 6.159337 3.704879 6.154934 5.010012 2.154778 1.095076 4.334361 5.213234 3.958134 3.224643 4.931312 6.410890 4.861765 6.183779 6.828489 5.281899 2.513048 3.064884 1.768685 0.000000 2.072645 4.284361 2.636355 5.032630 4.415290 3.539811 2.609042 4.004270 5.558367 5.323897 1.096811 4.792399 6.871110 6.489191 2.152124 7.808765 7.643646 4.200827 2.973263 2.367085 4.720846 4.534334 0.000000 2.073680 4.748918 2.649928 5.790465 6.000216 5.049917 2.609347 4.005060 6.558068 6.607479 1.096702 5.573680 7.741687 7.825278 2.152834 8.803903 8.840736 5.694194 2.381582 2.958982 4.689562 4.191084 1.770625 0.000000 6.028065 3.252164 9.301018 3.295770 5.680191 5.038874 5.562211 4.343828 2.162310 3.405870 7.296529 2.671689 1.087144 3.876891 8.016003 2.147702 3.396396 4.645252 6.417093 5.567448 4.326184 4.701150 7.319840 7.989433 0.000000 6.552510 5.269343 8.115957 5.384638 2.456707 3.848076 6.781822 6.593847 3.412971 2.173982 7.116555 4.656015 3.876172 1.086829 7.276831 3.388104 2.135069 2.691415 7.863198 6.323306 7.113314 7.224201 6.694437 8.156284 4.963121 0.000000 2.653346 4.769984 2.060529 6.299946 4.272164 4.615346 3.986531 4.901092 5.901922 5.483195 2.162040 5.579010 7.023511 6.308373 1.095128 7.684928 7.368288 4.602847 4.553665 4.185355 5.917250 5.037465 2.509068 3.067661 7.575864 6.383449 0.000000 2.666700 5.207889 2.061275 6.931328 5.902373 5.859730 3.996026 4.916463 6.866530 6.748971 2.162334 6.276777 7.894334 7.688905 1.094988 8.711446 8.619094 6.005239 4.197555 4.551989 5.905273 4.748624 3.067238 2.500632 8.242698 7.913905 1.770694 0.000000 7.730007 5.209118 10.547587 5.328095 5.968317 6.141435 7.557624 6.516810 3.400286 3.875848 8.883068 4.606680 2.154187 3.400129 9.317800 1.086053 2.153884 5.332757 8.529617 7.468664 6.680426 6.838041 8.825710 9.741692 2.470208 4.279892 8.634862 9.587415 0.000000 7.932292 5.971162 10.037695 6.115230 4.739184 5.688615 8.032367 7.393928 3.875895 3.400462 8.801149 5.332704 3.399988 2.154413 9.000773 2.153638 1.086111 4.606996 9.106674 7.756126 7.776172 7.854374 8.565496 9.801708 4.291117 2.451530 8.130491 9.439165 2.480243 0.000000 4.325015 6.869556 0.972375 8.247153 6.128366 6.432820 5.546340 6.718570 8.117016 7.644982 3.230015 7.683364 9.283246 8.443862 1.943476 9.951352 9.570292 6.597059 5.749168 5.729915 7.657158 6.784954 3.523059 3.533460 9.817069 8.385970 2.282667 2.283379 10.910824 10.287994 0.000000 4.685675 4.923594 5.207136 5.239814 0.981048 2.388366 5.161580 5.742700 4.370611 3.208865 4.629291 4.708252 5.583023 3.682441 4.730423 5.867943 5.062500 1.950779 6.091484 4.560451 6.433094 6.456455 3.955532 5.636679 6.506186 3.339640 3.957498 5.640959 6.931030 5.691018 5.558831 0.000000 0.6438371 0.2428106 0.2008457 -18.75839 -10.04046 -10.02822 -9.95194 -9.94023 -9.93775 -9.93684 -9.93642 -9.93387 -9.92392 -9.92349 -9.92249 -9.91990 -1.03985 -1.02917 -0.95900 -0.95087 -0.94602 -0.94121 -0.81617 -0.73349 -0.72288 -0.70655 -0.66661 -0.63079 -0.60333 -0.57673 -0.56310 -0.54949 -0.51758 -0.50037 -0.47641 -0.46605 -0.45145 -0.44561 -0.43201 -0.42636 -0.42336 -0.41784 -0.41220 -0.40904 -0.40054 -0.39111 -0.37239 -0.36585 -0.35017 -0.34750 -0.34076 -0.33227 -0.32909 -0.32519 -0.30064 -0.28494 -0.28386 -0.26714 -0.25857 -0.25535 -0.25003 -0.23268 -0.22348 -0.21715 -0.20210 -0.08837 -0.05526 -0.04355 -0.00766 0.02818 0.03611 0.06837 0.08638 0.09203 0.10104 0.10208 0.11667 0.12182 0.12414 0.13515 0.14105 0.14786 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1.110123 2.158830 5.526524 5.898524 3.128962 4.218541 6.700624 7.296962 4.443125 7.958395 8.215824 5.162694 0.000000 2.136963 2.639328 4.462867 3.431507 4.454758 2.596066 1.106329 2.170096 4.239674 4.419527 2.533788 3.167258 5.528542 5.805255 3.841646 6.684397 6.801778 3.575857 1.806887 0.000000 3.395029 2.124203 6.401023 2.328044 5.794865 4.283231 2.181038 1.105195 4.000333 4.873460 4.558754 2.522826 4.853697 6.229115 5.516582 6.216829 6.801455 4.782232 2.421277 2.609295 0.000000 2.559615 2.070601 5.653318 3.660038 5.356727 4.504256 2.172744 1.101599 4.406014 4.955564 3.938056 3.238555 5.371215 6.223713 4.525451 6.567109 6.928487 4.718456 2.613719 3.073125 1.817355 0.000000 2.127466 3.626417 2.426846 5.052435 3.257303 2.233931 2.572465 3.672325 4.859774 4.372130 1.106145 4.355549 6.273576 5.518788 2.153340 7.115880 6.795595 3.006728 3.347484 2.147059 4.484273 4.235990 0.000000 2.126500 4.822905 2.994581 6.371416 4.753562 4.034828 3.030976 4.390668 6.482362 6.074421 1.108488 5.782921 7.887736 7.211109 2.202229 8.789732 8.492560 4.736817 3.328983 3.065513 5.207301 4.671025 1.807058 0.000000 6.804103 3.795519 7.925377 2.727565 5.778670 5.040897 6.004387 4.876802 2.165956 3.438797 7.399380 2.651652 1.094663 3.916006 7.760125 2.184337 3.443059 4.699131 6.762305 5.784873 4.666575 5.396897 6.850038 8.380498 0.000000 6.571861 4.968682 5.079274 5.785670 2.540383 3.850586 6.683183 6.382965 3.437502 2.164015 6.225842 4.733366 3.915127 1.093838 5.792421 3.442967 2.184878 2.702709 7.779897 6.244133 6.988438 6.834929 5.575093 7.215659 5.009630 0.000000 2.413008 3.739811 2.132155 5.953525 3.019003 3.686060 3.631431 4.025484 5.153211 4.526456 2.157712 4.914781 6.438590 5.396920 1.105118 7.081911 6.625766 3.498267 4.493267 3.933098 5.121380 3.936585 2.680086 3.047841 7.095770 5.338390 0.000000 2.978716 5.277398 2.132356 7.362195 4.274552 4.784562 4.392679 5.227614 6.794562 6.111306 2.212497 6.445472 8.134699 6.956739 1.104481 8.789129 8.262372 4.869494 4.967748 4.676967 6.278765 5.130233 3.046334 2.424247 8.782546 6.752690 1.806997 0.000000 8.483568 5.619839 8.659492 5.069901 6.139943 6.160021 7.962916 6.957647 3.444304 3.929877 8.809716 4.661170 2.175149 3.439640 8.827312 1.095130 2.181231 5.420790 8.868088 7.659256 6.977928 7.391365 8.191501 9.856513 2.516480 4.352625 8.122335 9.849961 0.000000 8.385842 6.056065 7.506886 6.231308 4.913967 5.719605 8.228517 7.539738 3.930336 3.444609 8.339466 5.426724 3.439555 2.175607 8.026251 2.180724 1.095212 4.689378 9.276770 7.841585 7.889096 7.956461 7.692778 9.381737 4.351924 2.518940 7.405267 9.001778 2.516130 0.000000 4.420303 5.835152 0.986956 7.730114 3.180236 4.392057 5.547012 6.283124 6.579678 5.506163 3.263036 6.689945 7.863502 5.996684 2.066556 8.213379 7.379300 4.205353 6.352152 5.427891 7.307009 6.432351 3.380304 3.659085 8.717225 5.482264 2.636958 2.262498 9.282013 7.937847 0.000000 3.975882 4.225358 1.592489 5.871031 1.037262 2.485039 4.630631 5.055588 4.466856 3.320382 3.118222 4.789156 5.727447 3.880175 2.502109 6.067387 5.282614 2.019564 5.644480 4.291181 5.973549 5.436034 2.666018 3.971653 6.622794 3.512771 2.529997 3.439736 7.148317 5.937049 2.227090 0.000000 0.6230733 0.3142184 0.2241142 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8413 LenP2D= 27451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.21D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -915.500777620021 -915.602001249424 -0.101223629403 -915.646025178061 -0.044023928636 -915.143884811602 0.502140366459 -915.826768695622 -0.682883884021 -915.856595245636 -0.029826550014 -915.861537874117 -0.004942628480 -915.862213232372 -0.000675358256 -915.862245818834 -0.000032586461 -915.862250629043 -0.000004810210 -915.862272988195 -0.000022359152 -915.862273156114 -0.000000167919 -915.862273236590 -0.000000080476 -915.862273459041 -0.000000222451 -915.862273481679 -0.000000022639 -915.862273482085 -0.000000000406 -915.862273482160 -0.000000000075 -915.862273482138 0.000000000022 -915.862273482 18 9.130118538256e+02 -4.825673961068e+03 1.656946560765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 4160749568 MDV= 3924360535 LenX= 3924360535 LenY= 3924316830 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.65467095e-01 6.06709717e-01 -1.24948263e+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 8 8 8 8 8 8 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 -0.008789336 0.003503754 -0.029139498 -0.013163527 0.008332337 -0.020683851 0.018662251 0.005855482 0.023990320 -0.000649136 -0.017529555 0.018167571 -0.003961955 0.027387388 -0.014399245 0.022590426 -0.015423541 0.021425446 -0.006511109 -0.009246422 0.008610292 0.023067868 -0.011650625 -0.001551542 -0.007970928 -0.000717212 -0.005485183 -0.002994072 0.010819808 -0.002776033 0.011829828 0.011282635 0.004747610 0.006399419 -0.002440731 0.009938720 -0.004775438 -0.008243837 -0.003225481 -0.012053589 0.011395127 -0.004277582 -0.013771371 -0.007701264 -0.011906202 -0.008919488 -0.004674906 -0.004903605 -0.007458637 0.007591303 -0.002050886 -0.002290285 -0.005608972 -0.001483082 0.007232700 -0.009542766 0.004943182 -0.004109136 0.000744154 0.010419567 -0.002068706 -0.001767605 0.007616432 0.000960569 0.001516756 -0.006383117 -0.001537054 0.005960179 0.009051244 0.010201813 -0.004739698 0.002713157 0.001614065 -0.005268356 -0.000407274 0.005468494 0.003477906 0.001907887 -0.013125708 0.000544939 -0.002521219 -0.001845527 -0.009599587 -0.008683250 -0.004825236 -0.002600461 -0.003054200 -0.004338002 0.003994715 -0.001554876 0.008693147 0.012237893 -0.005909974 0.008437662 0.002111161 0.006864670 0.029139498 0.009963883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -915.899582631013 -915.899593903858 -0.000011272845 -915.899592652463 0.000001251395 -915.899594088796 -0.000001436333 -915.899594102533 -0.000000013737 -915.899594110971 -0.000000008438 -915.899594111452 -0.000000000481 -915.899594111525 -0.000000000074 -915.899594111487 0.000000000038 -915.899594111 9 9.117104125439e+02 -4.888392884196e+03 1.689430401111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 4160749568 MDV= 3924360535 LenX= 3924360535 LenY= 3924316830 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= 21736 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 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 -18.808790 -18.799616 -18.782428 -18.760967 -18.757469 -18.751424 -10.028892 -10.028660 -9.965926 -9.950420 -9.946148 -9.942496 -9.936455 -9.934969 -9.921965 -9.921566 -9.921307 -9.920324 -1.002885 -0.996544 -0.966466 -0.932004 -0.922721 -0.915107 -0.796778 -0.719149 -0.705026 -0.700240 -0.670524 -0.611319 -0.592742 -0.564494 -0.551946 -0.545643 -0.504433 -0.498247 -0.479008 -0.460996 -0.449812 -0.430012 -0.425178 -0.418266 -0.413771 -0.404612 -0.399385 -0.393742 -0.385865 -0.379552 -0.375199 -0.363794 -0.355994 -0.352295 -0.335418 -0.328716 -0.322030 -0.320576 -0.300172 -0.291369 -0.267944 -0.264944 -0.260714 -0.248070 -0.245346 -0.241048 -0.224110 -0.218870 -0.203187 -0.088131 -0.063300 -0.022541 -0.005011 -0.004312 0.048962 0.057913 0.089629 0.092797 0.097578 0.102814 0.108259 0.111122 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57.398160 57.383899 105.850834 105.852277 105.849985 105.847015 105.842774 105.837939 9.117104125439D+02 PT9001.300S 2017-06-10T13:34:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O 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 -0.256416 -0.198407 -0.447426 -0.205111 -0.412056 -0.237278 -0.254682 -0.338571 0.301732 0.109190 -0.230329 0.097900 -0.376357 -0.323965 -0.350822 -0.222433 -0.227678 0.097134 0.193364 0.252678 0.230061 0.236786 0.205725 0.200105 0.255528 0.271281 0.201563 0.202680 0.243212 0.242833 0.352897 0.386860 0.00000 -18.75142 -10.02889 -10.02866 -9.96593 -9.95042 -9.94615 -9.94250 -9.93645 -9.93497 -9.92197 -9.92157 -9.92131 -9.92032 -1.00289 -0.99654 -0.96647 -0.93200 -0.92272 -0.91511 -0.79678 -0.71915 -0.70503 -0.70024 -0.67052 -0.61132 -0.59274 -0.56449 -0.55195 -0.54564 -0.50443 -0.49825 -0.47901 -0.46100 -0.44981 -0.43001 -0.42518 -0.41827 -0.41377 -0.40461 -0.39938 -0.39374 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191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -18.80879 -18.79962 -18.78243 -18.76097 -18.75747 -18.75142 -10.02889 -10.02866 -9.96593 -9.95042 -9.94615 -9.94250 -9.93645 -9.93497 -9.92197 -9.92157 -9.92131 -9.92032 -1.00289 -0.99654 -0.96647 -0.93200 -0.92272 -0.91511 -0.79678 -0.71915 -0.70503 -0.70024 -0.67052 -0.61132 -0.59274 -0.56449 -0.55195 -0.54564 -0.50443 -0.49825 -0.47901 -0.46100 -0.44981 -0.43001 -0.42518 -0.41827 -0.41377 -0.40461 -0.39938 -0.39374 -0.38587 -0.37955 -0.37520 -0.36379 -0.35599 -0.35230 -0.33542 -0.32872 -0.32203 -0.32058 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6PZ 6 O 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 1.13236 0.85945 0.94074 0.90939 1.25255 1.01753 1.14561 0.40664 0.22117 0.41506 1.13242 0.85927 0.95207 0.89904 1.02962 1.18348 1.19907 0.21340 0.38837 0.40183 1.13228 0.85963 0.93355 0.91644 1.23858 0.97755 1.23810 0.48957 0.24063 0.49627 1.13254 0.85915 0.97563 0.86293 1.23104 1.09050 1.05309 0.43247 0.26990 0.33612 1.13229 0.85945 0.94364 0.89655 1.12153 1.12162 1.22007 0.32340 0.36717 0.47110 1.13251 0.85918 0.96914 0.87619 1.20545 1.14161 1.03482 0.37768 0.37994 0.30520 1.17442 0.81420 0.74971 0.60372 0.85358 0.85703 0.87684 0.09462 0.09942 0.12517 1.17441 0.81411 0.74992 0.61907 0.80070 0.82348 0.96518 0.05406 0.11174 0.17812 1.17433 0.81380 0.75431 0.47127 0.91416 0.89884 0.79346 -0.06503 -0.15617 0.19819 1.17435 0.81382 0.75648 0.46458 0.89047 0.92019 0.79446 -0.04556 -0.16224 0.19369 1.17440 0.81420 0.74856 0.61105 0.97036 0.73958 0.88310 0.18324 0.01222 0.11029 1.17461 0.81377 0.80339 0.27876 0.80781 0.87877 0.75775 0.10349 0.10530 0.12730 1.17440 0.81400 0.75554 0.55804 0.90074 0.95397 0.75312 0.05280 0.18502 0.22644 1.17440 0.81401 0.75594 0.55302 0.91266 0.94796 0.74734 0.03480 0.18034 0.21838 1.17447 0.81418 0.75171 0.62255 0.94560 0.73012 0.89081 0.21287 0.05697 0.12993 1.17442 0.81414 0.75795 0.52352 0.93575 0.91205 0.75372 0.15227 -0.03572 0.23265 1.17442 0.81414 0.75760 0.52342 0.91939 0.92814 0.75423 0.05334 0.05820 0.23549 1.17461 0.81383 0.80217 0.26854 0.88470 0.77228 0.78679 0.13078 0.11894 0.12854 0.51288 0.28179 0.50898 0.25201 0.50543 0.26433 0.51130 0.25027 0.50506 0.23018 0.51620 0.28084 0.51219 0.22221 0.51190 0.21949 0.50926 0.24256 0.51723 0.25749 0.51491 0.24812 0.51501 0.24927 0.48033 0.14301 0.43101 0.14592 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 O O O O O O 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 -0.300497 -0.258566 -0.522605 -0.243367 -0.456815 -0.281737 -0.248708 -0.290794 0.202845 0.199771 -0.246998 0.149035 -0.374057 -0.338845 -0.329218 -0.220759 -0.218366 0.118823 0.205339 0.239012 0.230239 0.238433 0.264760 0.202963 0.265598 0.268615 0.248179 0.225285 0.236970 0.235726 0.376663 0.423073 0.00000 8.52220930e-01 1.15851247e+00 -9.76079990e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1661 2.9446 -2.4809 4.4179 -77.8304 -94.3927 -110.8348 3.9260 1.3757 -1.5332 16.5222 -0.0401 -16.4821 3.9260 1.3757 -1.5332 -40.1692 51.3759 21.8455 31.0086 62.2816 -16.1583 -2.5653 5.9107 -14.6815 -25.0892 -3476.0277 -1703.8025 -328.2262 238.0953 -4.4764 71.5182 58.3043 -62.3365 57.5369 -786.4981 -740.3734 -371.4571 -76.8434 -26.3260 16.9138 0 -915.8995941 7.879E-9 4.852E-5 12.2838853,-0.0298225,-12.2540628,2.9188996,1.0228101,-1.1399259 C01 [X(C12H14O6)] 0.8522209 1.1585125 -0.97608 @ 0.000124611 -0.000032182 -0.000059795 0.000115698 -0.000076212 -0.000063149 0.000003858 0.000036125 0.000003785 -0.000011264 -0.000020506 0.000016441 0.000206694 0.000084907 -0.000009680 0.000048109 0.000020005 0.000008469 -0.000065987 0.000001785 0.000001493 -0.000090407 0.000148807 0.000059874 0.000013480 -0.000005757 0.000044782 0.000040338 0.000015683 0.000006459 -0.000072002 0.000043699 0.000023142 -0.000058552 0.000025093 -0.000009025 0.000006612 -0.000002499 0.000000371 0.000018452 0.000003837 -0.000008407 0.000001061 -0.000065729 0.000027288 -0.000014895 0.000005315 0.000007106 -0.000020808 -0.000004764 0.000008149 -0.000115706 -0.000106677 0.000035724 0.000006093 0.000000993 -0.000027359 0.000015343 -0.000022334 0.000016549 0.000011270 -0.000018137 -0.000009197 0.000003890 -0.000035195 -0.000016095 0.000020430 0.000003686 -0.000020600 0.000022720 0.000005624 -0.000003023 0.000001306 -0.000005754 0.000006141 -0.000013561 -0.000004374 0.000008498 -0.000019604 0.000014873 -0.000012811 -0.000004261 0.000006725 -0.000028944 -0.000000874 -0.000006668 0.000010120 0.000001337 0.000002152 0.000005546 0.000005832 0.000003750 0.000011160 -0.000179214 -0.000016268 -0.000033012 240.12479999999988 AuxInfo=1/0/N:17,16,14,13,15,11,7,8,10,9,18,12,3,5,6,4,1,2/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:32OOOO1OO1CCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;;s9;s1;s2s4s9;s9;s10;s3s11;s13;s14s16;s5s6s10;s7;s7;s8;s8;s11;s11;s13;s14;s15;s15;s16;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000075149 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.12479999999988 0 1 AuxInfo=1/0/N:17,16,14,13,15,11,7,8,10,9,18,12,3,5,6,4,1,2/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:32OOOO1OO1CCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;;s9;s1;s2s4s9;s9;s10;s3s11;s13;s14s16;s5s6s10;s7;s7;s8;s8;s11;s11;s13;s14;s15;s15;s16;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16437.inp" -scrdir="/scratch/" chk=000075149-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000075149 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 16 16 16 16 16 16 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 15.9949146 15.9949146 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 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 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 (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| 0.000187 0.000055 0.099862 0.026104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.299192e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1371.3524800863 208 488 208 67 67 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 32 32 32 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 0 240.12479999999988 AuxInfo=1/0/N:17,16,14,13,15,11,7,8,10,9,18,12,3,5,6,4,1,2/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:32OOOO1OO1CCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;;s9;s1;s2s4s9;s9;s10;s3s11;s13;s14s16;s5s6s10;s7;s7;s8;s8;s11;s11;s13;s14;s15;s15;s16;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.036408 0.000000 3.627687 4.974074 0.000000 4.848364 2.341353 6.798795 0.000000 4.372341 3.861246 2.606138 5.376182 0.000000 3.565673 2.892573 3.465442 3.756238 2.323083 0.000000 1.471665 2.480459 4.643660 3.697050 4.813377 3.345679 0.000000 2.440205 1.489877 5.407337 2.794932 4.946465 3.693644 1.528040 0.000000 5.121778 2.389481 5.781941 2.445050 3.658632 2.994666 4.569789 3.776393 0.000000 5.044324 2.949966 4.792515 3.654379 2.399718 2.431966 4.834997 4.377614 1.424291 0.000000 1.469643 3.848988 2.443360 5.566605 3.792715 3.178322 2.487410 3.639156 5.465231 5.037732 0.000000 4.223975 1.398488 5.799195 1.253429 4.236079 2.953313 3.382174 2.463156 1.501086 2.575821 4.848791 0.000000 6.444770 3.532724 7.113571 2.988256 4.827604 4.350238 5.817269 4.833256 1.415361 2.453538 6.868495 2.487344 0.000000 6.307272 4.273759 5.455290 4.859095 2.852353 3.604311 6.220953 5.736468 2.453957 1.415475 6.178896 3.853956 2.821433 0.000000 2.412806 4.344713 1.495840 6.380354 3.289094 3.696529 3.691121 4.466700 5.735018 5.041689 1.536471 5.434511 7.091949 5.938649 0.000000 7.476019 4.700734 7.574099 4.380439 5.067505 5.092813 7.011305 6.095385 2.454608 2.834806 7.742581 3.798591 1.411712 2.445589 7.756175 0.000000 7.413819 4.995969 6.848064 5.153615 4.250213 4.794962 7.181408 6.472708 2.835152 2.454426 7.444071 4.332112 2.445757 1.411525 7.250755 1.413785 0.000000 4.069261 2.937871 3.413966 4.089495 1.374555 1.261786 4.083389 4.096984 2.540418 1.498923 3.746798 3.025894 3.827513 2.517999 3.778068 4.326855 3.816295 0.000000 2.110314 3.422256 5.483406 4.269544 5.893573 4.334287 1.110123 2.158830 5.526524 5.898523 3.128962 4.218541 6.700624 7.296961 4.443125 7.958395 8.215824 5.162694 0.000000 2.136963 2.639327 4.462866 3.431506 4.454758 2.596065 1.106329 2.170096 4.239673 4.419526 2.533788 3.167258 5.528541 5.805254 3.841646 6.684397 6.801777 3.575856 1.806887 0.000000 3.395029 2.124202 6.401023 2.328044 5.794865 4.283230 2.181038 1.105194 4.000333 4.873459 4.558754 2.522826 4.853697 6.229115 5.516582 6.216829 6.801455 4.782232 2.421278 2.609295 0.000000 2.559615 2.070602 5.653318 3.660039 5.356728 4.504256 2.172745 1.101600 4.406014 4.955564 3.938056 3.238556 5.371215 6.223713 4.525451 6.567109 6.928487 4.718457 2.613719 3.073125 1.817355 0.000000 2.127466 3.626417 2.426846 5.052434 3.257303 2.233930 2.572466 3.672325 4.859773 4.372130 1.106145 4.355548 6.273576 5.518788 2.153340 7.115880 6.795594 3.006728 3.347484 2.147059 4.484274 4.235990 0.000000 2.126499 4.822904 2.994581 6.371415 4.753563 4.034828 3.030976 4.390668 6.482362 6.074420 1.108488 5.782921 7.887736 7.211109 2.202229 8.789731 8.492560 4.736817 3.328983 3.065512 5.207301 4.671025 1.807058 0.000000 6.804104 3.795519 7.925378 2.727566 5.778670 5.040898 6.004388 4.876802 2.165957 3.438798 7.399380 2.651652 1.094663 3.916006 7.760125 2.184337 3.443059 4.699131 6.762306 5.784873 4.666575 5.396897 6.850038 8.380498 0.000000 6.571862 4.968681 5.079275 5.785669 2.540383 3.850587 6.683183 6.382965 3.437502 2.164015 6.225842 4.733366 3.915126 1.093837 5.792421 3.442967 2.184877 2.702709 7.779897 6.244133 6.988437 6.834929 5.575093 7.215659 5.009629 0.000000 2.413008 3.739810 2.132155 5.953524 3.019003 3.686060 3.631432 4.025484 5.153210 4.526455 2.157712 4.914781 6.438589 5.396920 1.105118 7.081910 6.625765 3.498267 4.493266 3.933097 5.121380 3.936585 2.680086 3.047841 7.095769 5.338390 0.000000 2.978716 5.277397 2.132356 7.362194 4.274553 4.784562 4.392679 5.227614 6.794562 6.111305 2.212497 6.445472 8.134699 6.956739 1.104481 8.789129 8.262371 4.869494 4.967748 4.676967 6.278765 5.130233 3.046334 2.424247 8.782546 6.752690 1.806997 0.000000 8.483568 5.619839 8.659491 5.069901 6.139942 6.160021 7.962916 6.957647 3.444304 3.929877 8.809715 4.661170 2.175149 3.439639 8.827311 1.095129 2.181231 5.420790 8.868087 7.659255 6.977928 7.391365 8.191500 9.856513 2.516480 4.352624 8.122334 9.849960 0.000000 8.385842 6.056065 7.506885 6.231307 4.913966 5.719606 8.228517 7.539737 3.930335 3.444609 8.339466 5.426723 3.439554 2.175607 8.026250 2.180724 1.095212 4.689378 9.276769 7.841584 7.889096 7.956461 7.692777 9.381737 4.351923 2.518939 7.405266 9.001777 2.516130 0.000000 4.420304 5.835152 0.986956 7.730114 3.180237 4.392058 5.547013 6.283124 6.579678 5.506163 3.263037 6.689945 7.863503 5.996684 2.066557 8.213379 7.379300 4.205353 6.352153 5.427891 7.307009 6.432351 3.380304 3.659085 8.717226 5.482265 2.636959 2.262498 9.282013 7.937847 0.000000 3.975882 4.225358 1.592489 5.871031 1.037263 2.485040 4.630631 5.055587 4.466855 3.320381 3.118222 4.789156 5.727447 3.880175 2.502109 6.067387 5.282613 2.019564 5.644480 4.291180 5.973550 5.436034 2.666018 3.971654 6.622794 3.512771 2.529996 3.439736 7.148316 5.937048 2.227090 0.000000 C12H14O6 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 0 240.12479999999988 AuxInfo=1/0/N:17,16,14,13,15,11,7,8,10,9,18,12,3,5,6,4,1,2/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:32OOOO1OO1CCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;;s9;s1;s2s4s9;s9;s10;s3s11;s13;s14s16;s5s6s10;s7;s7;s8;s8;s11;s11;s13;s14;s15;s15;s16;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6230733 0.3142184 0.2241142 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= 9316 NPrTT= 48006 LenC2= 8413 LenP2D= 27451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.21D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -915.570497480893 -915.660654793003 -0.090157312110 -915.699674774886 -0.039019981883 -915.240688098017 0.458986676869 -915.867438087495 -0.626749989478 -915.896580673602 -0.029142586107 -915.899403971502 -0.002823297901 -915.899475106807 -0.000071135305 -915.899521811751 -0.000046704944 -915.899528149949 -0.000006338198 -915.899629362841 -0.000101212892 -915.899629550123 -0.000000187282 -915.899629559765 -0.000000009642 -915.899629730836 -0.000000171071 -915.899629763368 -0.000000032532 -915.899629763723 -0.000000000356 -915.899629763875 -0.000000000152 -915.899629763875 0.000000000000 -915.899629764 18 9.117102677177e+02 -4.888392687877e+03 1.689430310309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811817. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.54D-15 1.01D-09 XBig12= 3.15D+02 8.45D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.54D-15 1.01D-09 XBig12= 1.22D+02 1.97D+00. 96 vectors produced by pass 2 Test12= 9.54D-15 1.01D-09 XBig12= 4.99D-01 6.82D-02. 96 vectors produced by pass 3 Test12= 9.54D-15 1.01D-09 XBig12= 2.17D-04 1.03D-03. 73 vectors produced by pass 4 Test12= 9.54D-15 1.01D-09 XBig12= 3.22D-08 1.66D-05. 9 vectors produced by pass 5 Test12= 9.54D-15 1.01D-09 XBig12= 4.55D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 9.54D-15 1.01D-09 XBig12= 1.07D-15 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 469 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.452 -4.184 166.180 -7.477 7.328 88.334 321.501 -1.652 321.720 -19.255 36.139 165.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2035.100S 2017-06-10T13:43:16.000+02:00 -18.80879 -18.79961 -18.78243 -18.76098 -18.75747 -18.75144 -10.02890 -10.02866 -9.96593 -9.95042 -9.94615 -9.94250 -9.93645 -9.93497 -9.92197 -9.92157 -9.92130 -9.92032 -1.00288 -0.99655 -0.96647 -0.93201 -0.92272 -0.91511 -0.79678 -0.71915 -0.70503 -0.70024 -0.67052 -0.61132 -0.59274 -0.56449 -0.55195 -0.54564 -0.50443 -0.49825 -0.47901 -0.46100 -0.44981 -0.43001 -0.42518 -0.41827 -0.41377 -0.40461 -0.39939 -0.39374 -0.38587 -0.37955 -0.37520 -0.36379 -0.35600 -0.35230 -0.33542 -0.32872 -0.32203 -0.32058 -0.30017 -0.29137 -0.26795 -0.26494 -0.26071 -0.24807 -0.24534 -0.24105 -0.22411 -0.21887 -0.20319 -0.08813 -0.06330 -0.02254 -0.00501 -0.00431 0.04896 0.05791 0.08963 0.09280 0.09758 0.10281 0.10826 0.11112 0.12552 0.12732 0.13487 0.13578 0.14023 0.15660 0.16103 0.16587 0.18154 0.18524 0.19294 0.19937 0.20672 0.21866 0.22185 0.23112 0.23821 0.23891 0.25560 0.25853 0.26405 0.27369 0.28777 0.29220 0.29458 0.30377 0.31170 0.31484 0.32212 0.33030 0.33351 0.34633 0.35013 0.35946 0.36177 0.36779 0.37701 0.38643 0.39090 0.40159 0.40804 0.41202 0.41678 0.43083 0.44077 0.44846 0.45733 0.46023 0.48075 0.48564 0.49494 0.50476 0.52706 0.55721 0.57352 0.60060 0.60843 0.62271 0.62729 0.63731 0.67133 0.68220 0.68650 0.69627 0.72623 0.73181 0.73867 0.78255 0.78444 0.80766 0.82286 0.84247 0.85801 0.86486 0.87786 0.88778 0.89881 0.92007 0.93241 0.94945 0.95361 0.96424 0.99508 0.99821 1.01555 1.02115 1.04831 1.05444 1.07568 1.08729 1.10284 1.12560 1.12973 1.14563 1.16161 1.16642 1.19321 1.21867 1.25022 1.27843 1.29627 1.30702 1.40321 1.46201 1.58884 1.64963 1.65167 1.72576 1.72850 1.82022 22.26156 22.44841 22.47983 22.48992 22.54338 22.56618 22.57654 22.58526 22.62082 22.67130 22.68615 22.77269 41.43404 41.48885 41.51665 41.53220 41.54538 41.59532 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 O O O O O O 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 -0.300497 -0.258510 -0.522605 -0.243311 -0.456802 -0.281729 -0.248793 -0.290678 0.202930 0.199725 -0.247013 0.148789 -0.374078 -0.338828 -0.329218 -0.220751 -0.218377 0.118837 0.205356 0.239044 0.230226 0.238399 0.264782 0.202957 0.265609 0.268624 0.248189 0.225292 0.236969 0.235724 0.376666 0.423072 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 O O O C C C C C C C C C C C C -0.300497 -0.258510 -0.145939 -0.243311 -0.033730 -0.281729 0.195607 0.177946 0.202930 0.199725 0.220725 0.148789 -0.108468 -0.070204 0.144264 0.016218 0.017347 0.118837 0.00000 -8.23915390e-01 -1.22832585e+00 -9.13079939e-01 1.97451907e+02 -4.18371391e+00 1.66179608e+02 -7.47711778e+00 7.32766851e+00 8.83336382e+01 -36.8478 -7.7436 -0.0003 0.0003 0.0007 5.7082 10.4804 39.5076 52.4763 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.7215 39.3951 52.4467 82.2794 89.7494 117.1427 131.1846 137.6322 160.9836 163.1514 200.1973 229.8006 264.1146 282.2934 297.1179 328.7525 334.8037 376.0086 397.7401 403.6666 409.5671 430.5034 502.4586 527.8063 553.5620 631.7043 654.3722 670.3190 706.0712 735.7234 769.3484 779.2749 788.6793 796.3537 830.9048 857.4842 900.8011 944.3662 969.0015 972.6168 996.8732 1001.0806 1012.9866 1026.5212 1038.2831 1049.6111 1066.2021 1081.1583 1098.2526 1109.5907 1126.8980 1175.7199 1185.9250 1221.4737 1230.4629 1235.6489 1261.3392 1265.6671 1269.3731 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