Gaussian 09 GINC-KIMIK2026 CBGUSER 000246399 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1253999999999 0 1 AuxInfo=1/0/N:16,17,14,15,8,12,6,7,10,9,13,11,5,1,2,4,3/E:(1,2)(3,4)/rA:37OOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6s7;s1s3s7;s4s6;s2s3;s5s10;s4s5;s11;s11;s13;s13;s6;s7;s8;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28354.inp" -scrdir="/scratch/" chk=000246399.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000246399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 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 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 9 7 11 9 11 10 13 12 13 8 10 18 8 9 19 20 21 22 12 23 14 15 24 25 16 17 26 27 28 29 30 31 32 33 34 35 36 37 1.4614 1.4249 1.4369 1.4582 1.4236 1.4545 1.4439 1.4579 1.4449 1.4482 1.535 1.5402 1.115 1.5319 1.5601 1.1034 1.1078 1.1074 1.1001 1.5388 1.1117 1.5148 1.5136 1.1014 1.1015 1.5177 1.5148 1.0969 1.1015 1.0967 1.0986 1.0959 1.0996 1.0969 1.0972 1.0965 1.0983 1.0985 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 6 7 9 10 12 1 1 1 8 8 10 2 2 2 8 8 9 6 6 6 7 7 20 1 1 1 3 3 7 4 4 4 6 6 12 2 2 2 3 3 14 5 5 5 10 10 24 4 4 4 5 5 16 11 11 11 26 26 27 11 11 11 29 29 30 13 13 13 32 32 33 13 13 13 35 35 36 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 11 11 13 13 8 10 18 10 18 18 8 9 19 9 19 19 7 20 21 20 21 21 3 7 22 7 22 22 6 12 23 12 23 23 3 14 15 14 15 15 10 24 25 24 25 25 5 16 17 16 17 17 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 111.0351 110.4722 111.3356 110.6288 109.2641 106.833 104.1733 106.1812 116.4762 111.6925 110.6126 111.0071 104.6536 104.7889 105.4973 114.531 115.9834 105.9011 111.8849 111.3339 111.8054 110.4002 105.6159 109.4189 107.7148 106.0805 105.0836 106.4366 121.7484 106.9333 104.8253 105.7386 115.2087 110.2461 113.0954 103.9934 110.6155 107.4856 110.4254 107.6019 115.9838 104.2586 105.2987 108.2904 114.7589 113.1657 110.3752 105.1882 108.1369 108.903 110.5676 107.8905 115.642 111.4043 111.3531 111.1003 106.6969 108.3533 107.7392 110.7176 111.8573 110.8696 108.5365 107.2672 107.4149 111.0126 111.2878 111.4156 107.4686 108.414 107.0576 110.6127 111.1406 111.8323 107.4552 108.3333 107.2879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 9 9 9 6 6 6 11 11 11 7 7 7 11 11 11 9 9 9 13 13 13 10 10 10 13 13 13 12 12 12 1 1 1 10 10 10 18 18 18 1 1 1 8 8 8 18 18 18 2 2 2 9 9 9 19 19 19 2 2 2 8 8 8 19 19 19 4 4 4 6 6 6 23 23 23 2 2 2 3 3 3 15 15 15 2 2 2 3 3 3 14 14 14 4 4 4 5 5 5 17 17 17 4 4 4 5 5 5 16 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 6 6 6 9 9 9 7 7 7 11 11 11 9 9 9 11 11 11 10 10 10 13 13 13 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 10 18 3 7 22 8 9 19 3 14 15 1 7 22 2 14 15 6 12 23 5 16 17 10 24 25 4 16 17 7 20 21 7 20 21 7 20 21 4 12 23 4 12 23 4 12 23 6 20 21 6 20 21 6 20 21 1 3 22 1 3 22 1 3 22 5 24 25 5 24 25 5 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 18.156 141.9917 -101.1774 100.9425 -12.7774 -144.6099 98.0678 -15.2761 -137.7821 21.5174 -97.0385 135.4244 -104.8136 10.6004 140.9685 -19.6626 99.0236 -133.4865 116.7271 -6.0339 -125.7807 -8.8386 109.3246 -124.2696 -24.9364 -146.1014 95.8267 21.4516 -95.0601 137.5798 -15.8448 106.2054 -135.8692 -131.7241 -9.6739 108.2514 99.8574 -138.0924 -20.167 175.0014 -68.9619 60.5128 -67.6468 48.3899 177.8646 61.2936 177.3303 -53.195 -104.5178 133.3812 16.1151 8.2928 -113.8083 128.9256 137.0699 14.9688 -102.2973 119.4378 2.8501 -117.9061 2.2429 -114.3447 124.899 -125.6679 117.7445 -3.0118 18.5478 133.193 -98.9003 -98.6847 15.9605 143.8672 133.2505 -112.1043 15.8024 -168.2513 72.7634 -47.3365 77.1803 -41.8049 -161.9049 -45.5359 -164.5211 75.3789 -157.8075 80.9991 -38.8716 -46.3433 -167.5367 72.5926 77.8458 -43.3476 -163.2184 -168.415 -48.7597 70.6454 -53.7465 65.9088 -174.6861 69.2151 -171.1296 -51.7245 -43.4359 75.8418 -164.2805 -157.1101 -37.8325 82.0453 78.526 -162.1964 -42.3186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 9232 LenP2D= 30251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.79D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00176 0.00415 0.00509 0.00547 0.00578 0.00640 0.00749 0.01118 0.01310 0.02985 0.03425 0.03949 0.04122 0.04448 0.04715 0.04748 0.04846 0.04885 0.04934 0.05194 0.05685 0.05760 0.05787 0.05806 0.05815 0.05823 0.05833 0.05843 0.05961 0.05976 0.06225 0.06808 0.07307 0.07580 0.08233 0.08364 0.08565 0.09110 0.09261 0.09571 0.10794 0.10970 0.11151 0.11357 0.14308 0.14712 0.15360 0.15621 0.15765 0.15913 0.15993 0.16000 0.16001 0.16005 0.16009 0.16027 0.16041 0.16108 0.16241 0.16979 0.18827 0.19386 0.19989 0.20278 0.22275 0.22822 0.26593 0.27930 0.28551 0.28834 0.29862 0.30834 0.30963 0.31360 0.32156 0.32447 0.32796 0.32970 0.33044 0.33300 0.33534 0.33591 0.33686 0.33718 0.33798 0.33852 0.33877 0.33942 0.33971 0.34028 0.34044 0.34067 0.34084 0.34127 0.34194 0.34473 0.34878 0.35260 0.35810 0.37383 0.38670 0.39286 0.39819 0.41420 RFO step: Lambda=-2.60257689D-07. 1 2 3 0.00119299 0.00000122 0.00000000 0.00000208 0.00000201 0.00000201 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.82736 2.78158 2.80171 2.81937 2.73754 2.81853 2.80879 2.83066 2.79267 2.79550 2.91685 2.90747 2.09242 2.90059 2.93983 2.08652 2.08747 2.07953 2.07947 2.92521 2.08851 2.89423 2.89038 2.07928 2.09156 2.90481 2.88281 2.08528 2.08218 2.08569 2.08567 2.08517 2.08318 2.08606 2.08540 2.08523 2.08434 2.08170 2.08509 1.90711 1.92118 1.91166 1.89187 1.84266 1.82950 1.85942 1.90762 2.04648 1.92096 1.89470 1.91797 1.81525 1.91033 1.83821 1.99302 1.97978 1.79633 1.93803 1.96129 1.92659 1.94384 1.89682 1.99680 1.85540 1.86842 1.84596 1.85104 2.05236 1.88442 1.82804 1.89677 2.01096 1.89695 1.94215 1.83881 1.90056 1.91826 1.93004 1.87865 1.99140 1.81906 1.88021 1.93404 1.97373 1.94343 1.91083 1.82869 1.90558 1.90180 1.94141 1.88937 1.98976 1.91929 1.92764 1.91928 1.89242 1.90101 1.90373 1.92252 1.92056 1.92112 1.90022 1.89861 1.90040 1.92316 1.93764 1.91697 1.89711 1.90182 1.88635 1.91970 1.91885 1.92323 1.90118 1.89918 1.90134 0.43049 2.61112 -1.62807 1.93403 -0.09641 -2.30386 2.21215 0.25170 -1.86921 -0.02554 -2.09623 1.99380 -1.64495 0.39094 2.58300 -0.23538 1.81548 -2.28176 2.10516 -0.04620 -2.12337 -0.32271 1.75828 -2.34150 -0.60770 -2.70872 1.48458 0.58077 -1.47597 2.60817 -0.58490 1.47653 -2.67792 -2.64219 -0.58076 1.54798 1.46458 -2.75718 -0.62844 3.11941 -1.12801 1.06488 -1.12268 0.91309 3.10597 1.06685 3.10261 -0.98769 -1.41996 2.79378 0.68506 0.52554 -1.54391 2.63057 2.70908 0.63963 -1.46908 1.74039 -0.38899 -2.45114 -0.27704 -2.40642 1.81462 -2.46882 1.68500 -0.37716 0.39793 2.43496 -1.68800 -1.66956 0.36747 2.52770 2.44424 -1.80191 0.35831 -3.11864 1.07662 -1.02534 1.15201 -0.93592 -3.03788 -0.96863 -3.05656 1.12467 -3.05721 1.13080 -0.96370 -1.06320 3.12481 1.03031 1.08560 -1.00957 -3.10407 -3.14010 -1.03740 1.04782 -1.13047 0.97222 3.05744 1.01181 3.11451 -1.08347 -1.08112 1.01237 3.10829 -3.06049 -0.96701 1.12891 1.05224 -3.13745 -1.04154 0.00006 -0.00003 -0.00004 -0.00008 0.00001 0.00008 0.00005 0.00013 0.00000 -0.00015 -0.00005 -0.00003 -0.00001 0.00002 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00003 -0.00007 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00005 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 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0.00002 0.00000 0.00005 -0.00001 0.00004 -0.00001 0.00007 0.00004 -0.00001 -0.00002 0.00001 0.00005 -0.00007 0.00010 -0.00007 -0.00044 -0.00012 -0.00010 0.00012 0.00004 -0.00023 0.00015 0.00003 -0.00004 0.00008 0.00008 0.00000 -0.00013 0.00002 0.00003 -0.00014 0.00020 -0.00016 0.00022 -0.00015 0.00012 -0.00003 -0.00012 0.00005 -0.00005 0.00005 -0.00032 0.00010 0.00002 -0.00004 0.00022 -0.00001 0.00014 0.00007 0.00025 -0.00007 -0.00020 -0.00016 0.00022 -0.00032 0.00002 -0.00016 0.00023 -0.00001 0.00011 -0.00006 -0.00024 0.00016 -0.00008 0.00010 0.00007 0.00010 0.00001 -0.00002 -0.00005 -0.00011 -0.00012 0.00003 -0.00001 0.00004 0.00007 0.00000 0.00021 -0.00012 0.00013 -0.00015 -0.00011 0.00003 0.00001 0.00002 -0.00014 0.00008 0.00004 0.00000 0.00082 0.00055 0.00068 -0.00081 -0.00091 -0.00088 -0.00012 -0.00015 -0.00026 -0.00028 -0.00031 -0.00032 -0.00084 -0.00079 -0.00073 0.00064 0.00077 0.00038 0.00190 0.00206 0.00200 -0.00195 -0.00173 -0.00181 0.00031 0.00054 0.00073 0.00097 0.00090 0.00072 -0.00037 -0.00061 -0.00076 -0.00031 -0.00055 -0.00070 -0.00031 -0.00054 -0.00069 0.00094 0.00083 0.00097 0.00076 0.00064 0.00079 0.00081 0.00070 0.00084 -0.00024 -0.00001 0.00013 -0.00016 0.00006 0.00021 -0.00021 0.00001 0.00016 0.00068 0.00054 0.00053 0.00069 0.00054 0.00054 0.00084 0.00069 0.00069 -0.00149 -0.00181 -0.00176 -0.00114 -0.00147 -0.00142 -0.00140 -0.00173 -0.00168 0.00169 0.00161 0.00168 0.00152 0.00144 0.00151 0.00195 0.00187 0.00194 0.00125 0.00127 0.00125 0.00144 0.00146 0.00144 0.00109 0.00111 0.00109 -0.00080 -0.00092 -0.00088 -0.00060 -0.00073 -0.00069 -0.00051 -0.00063 -0.00059 -0.00109 -0.00097 -0.00105 -0.00107 -0.00094 -0.00103 -0.00129 -0.00116 -0.00125 2.82759 2.78146 2.80158 2.81900 2.73765 2.81887 2.80911 2.83115 2.79280 2.79493 2.91661 2.90726 2.09240 2.90061 2.94006 2.08647 2.08762 2.07949 2.07948 2.92534 2.08852 2.89412 2.89039 2.07927 2.09151 2.90475 2.88268 2.08530 2.08218 2.08574 2.08566 2.08521 2.08317 2.08613 2.08544 2.08522 2.08432 2.08171 2.08514 1.90704 1.92128 1.91159 1.89144 1.84254 1.82940 1.85954 1.90767 2.04625 1.92111 1.89473 1.91794 1.81533 1.91040 1.83821 1.99288 1.97981 1.79636 1.93789 1.96149 1.92643 1.94406 1.89667 1.99692 1.85537 1.86830 1.84601 1.85099 2.05241 1.88410 1.82814 1.89679 2.01092 1.89717 1.94214 1.83895 1.90063 1.91851 1.92997 1.87845 1.99124 1.81928 1.87989 1.93406 1.97357 1.94367 1.91082 1.82880 1.90552 1.90156 1.94157 1.88929 1.98986 1.91937 1.92774 1.91929 1.89240 1.90096 1.90362 1.92240 1.92059 1.92112 1.90026 1.89867 1.90040 1.92338 1.93752 1.91710 1.89696 1.90171 1.88638 1.91972 1.91887 1.92308 1.90126 1.89922 1.90134 0.43131 2.61167 -1.62739 1.93322 -0.09732 -2.30474 2.21203 0.25155 -1.86947 -0.02582 -2.09654 1.99349 -1.64579 0.39015 2.58228 -0.23473 1.81625 -2.28138 2.10706 -0.04415 -2.12137 -0.32466 1.75655 -2.34332 -0.60739 -2.70818 1.48530 0.58174 -1.47507 2.60890 -0.58527 1.47592 -2.67868 -2.64250 -0.58131 1.54728 1.46427 -2.75773 -0.62913 3.12035 -1.12718 1.06585 -1.12192 0.91373 3.10676 1.06766 3.10331 -0.98685 -1.42020 2.79376 0.68520 0.52538 -1.54384 2.63078 2.70887 0.63964 -1.46892 1.74107 -0.38845 -2.45061 -0.27636 -2.40587 1.81515 -2.46798 1.68569 -0.37647 0.39644 2.43315 -1.68976 -1.67070 0.36600 2.52628 2.44283 -1.80364 0.35663 -3.11695 1.07823 -1.02366 1.15353 -0.93448 -3.03637 -0.96668 -3.05469 1.12661 -3.05596 1.13207 -0.96244 -1.06176 3.12627 1.03176 1.08669 -1.00846 -3.10298 -3.14089 -1.03832 1.04694 -1.13108 0.97149 3.05675 1.01130 3.11387 -1.08406 -1.08221 1.01140 3.10723 -3.06156 -0.96795 1.12788 1.05096 -3.13862 -1.04279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000022 0.005754 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.139413e-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 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 9 7 11 9 11 10 13 12 13 8 10 18 8 9 19 20 21 22 12 23 14 15 24 25 16 17 26 27 28 29 30 31 32 33 34 35 36 37 1.4962 1.4719 1.4826 1.4919 1.4486 1.4915 1.4863 1.4979 1.4778 1.4793 1.5435 1.5386 1.1073 1.5349 1.5557 1.1041 1.1046 1.1004 1.1004 1.548 1.1052 1.5316 1.5295 1.1003 1.1068 1.5372 1.5255 1.1035 1.1018 1.1037 1.1037 1.1034 1.1024 1.1039 1.1035 1.1035 1.103 1.1016 1.1034 -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 = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 6 7 9 10 12 1 1 1 8 8 10 2 2 2 8 8 9 6 6 6 7 7 20 1 1 1 3 3 7 4 4 4 6 6 12 2 2 2 3 3 14 5 5 5 10 10 24 4 4 4 5 5 16 11 11 11 26 26 27 11 11 11 29 29 30 13 13 13 32 32 33 13 13 13 35 35 36 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 11 11 13 13 8 10 18 10 18 18 8 9 19 9 19 19 7 20 21 20 21 21 3 7 22 7 22 22 6 12 23 12 23 23 3 14 15 14 15 15 10 24 25 24 25 25 5 16 17 16 17 17 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 109.2692 110.0754 109.53 108.3963 105.5767 104.8227 106.5371 109.2989 117.2548 110.0628 108.558 109.8917 104.006 109.4537 105.3216 114.1914 113.4333 102.9222 111.0411 112.3738 110.3856 111.3738 108.6796 114.4083 106.3067 107.0524 105.7656 106.0567 117.5916 107.9694 104.7391 108.677 115.2195 108.6875 111.2768 105.3558 108.8941 109.9084 110.583 107.6387 114.0988 104.2246 107.728 110.8123 113.0863 111.3505 109.4822 104.7762 109.1816 108.9651 111.2344 108.2529 114.0051 109.9674 110.4455 109.9668 108.4279 108.9198 109.0756 110.1524 110.0401 110.0721 108.8748 108.7821 108.8848 110.1891 111.0188 109.8343 108.6964 108.9663 108.0801 109.9909 109.9421 110.1928 108.9294 108.8153 108.9389 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 9 9 9 6 6 6 11 11 11 7 7 7 11 11 11 9 9 9 13 13 13 10 10 10 13 13 13 12 12 12 1 1 1 10 10 10 18 18 18 1 1 1 8 8 8 18 18 18 2 2 2 9 9 9 19 19 19 2 2 2 8 8 8 19 19 19 4 4 4 6 6 6 23 23 23 2 2 2 3 3 3 15 15 15 2 2 2 3 3 3 14 14 14 4 4 4 5 5 5 17 17 17 4 4 4 5 5 5 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 6 6 6 9 9 9 7 7 7 11 11 11 9 9 9 11 11 11 10 10 10 13 13 13 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 10 18 3 7 22 8 9 19 3 14 15 1 7 22 2 14 15 6 12 23 5 16 17 10 24 25 4 16 17 7 20 21 7 20 21 7 20 21 4 12 23 4 12 23 4 12 23 6 20 21 6 20 21 6 20 21 1 3 22 1 3 22 1 3 22 5 24 25 5 24 25 5 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 24.6655 149.6062 -93.2814 110.8119 -5.524 -132.0012 126.7469 14.4214 -107.0979 -1.4634 -120.1052 114.2366 -94.2486 22.3993 147.9953 -13.4861 104.0195 -130.7353 120.617 -2.6472 -121.6602 -18.49 100.742 -134.1583 -34.8186 -155.198 85.0599 33.2756 -84.5669 149.4374 -33.5122 84.5988 -153.4333 -151.3863 -33.2752 88.6926 83.914 -157.9749 -36.007 178.7291 -64.63 61.013 -64.3248 52.316 177.959 61.1258 177.7666 -56.5904 -81.3577 160.0717 39.2513 30.1113 -88.4593 150.7203 155.2189 36.6483 -84.1721 99.7168 -22.2872 -140.4399 -15.8734 -137.8775 103.9699 -141.4527 96.5432 -21.6094 22.7995 139.5131 -96.7152 -95.6588 21.0548 144.8265 140.0445 -103.2419 20.5298 -178.6848 61.6857 -58.7478 66.0054 -53.624 -174.0576 -55.4984 -175.1279 64.4386 -175.1654 64.7903 -55.2157 -60.9171 179.0386 59.0326 62.2001 -57.8442 -177.8502 -179.9143 -59.4386 60.0354 -64.7713 55.7043 175.1784 57.9723 178.448 -62.078 -61.9433 58.0047 178.0918 -175.3534 -55.4054 64.6817 60.2891 -179.7629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1253999999999 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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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13235 0.85933 0.94499 0.89436 1.09313 1.18674 1.15711 0.26190 0.33141 0.36959 1.13234 0.85935 0.94238 0.91022 1.10163 1.21178 1.12605 0.26947 0.35314 0.36124 1.13234 0.85931 0.94524 0.90121 1.13119 1.16143 1.15045 0.29077 0.30667 0.35905 1.13233 0.85937 0.93995 0.91598 1.11250 1.13538 1.19110 0.28174 0.38345 0.33049 1.13234 0.85937 0.94160 0.91123 1.22132 1.06902 1.14743 0.37979 0.28160 0.32322 1.17447 0.81387 0.75014 0.55708 0.83457 0.88419 0.82725 0.01540 0.11171 0.06300 1.17442 0.81396 0.74790 0.54932 0.80645 0.87726 0.88197 0.03758 0.15397 0.14375 1.17422 0.81414 0.72472 0.64554 0.89830 0.91274 0.88722 0.12198 0.20045 0.12232 1.17453 0.81398 0.76776 0.51155 0.72833 0.90210 0.87633 0.07303 0.15243 0.12248 1.17444 0.81390 0.74821 0.57531 0.83020 0.81552 0.91170 0.03759 0.06869 0.16163 1.17464 0.81384 0.78112 0.36640 0.89934 0.86238 0.68008 -0.00450 0.00238 0.02582 1.17438 0.81409 0.74907 0.61871 0.87157 0.92827 0.80623 0.16407 0.13488 0.13003 1.17464 0.81385 0.77970 0.36772 0.85039 0.69393 0.89811 0.00519 0.01139 0.01581 1.17418 0.81425 0.72801 0.68393 0.92963 0.87689 0.93739 0.22051 0.12424 0.22099 1.17419 0.81425 0.72919 0.68398 0.86647 0.93789 0.93575 0.12707 0.23616 0.22294 1.17420 0.81426 0.72947 0.67445 0.88221 0.93618 0.92024 0.13703 0.22424 0.21826 1.17419 0.81424 0.72872 0.68966 0.93792 0.93412 0.86941 0.21969 0.22285 0.12814 0.51815 0.25466 0.51648 0.22401 0.51020 0.21421 0.50659 0.23606 0.51835 0.23152 0.51410 0.24327 0.51473 0.25001 0.51869 0.25750 0.51069 0.25792 0.51525 0.24845 0.50977 0.26134 0.50838 0.25876 0.51207 0.26816 0.50864 0.24900 0.51035 0.26196 0.51263 0.25769 0.51075 0.26098 0.50840 0.26107 0.51244 0.25232 0.51165 0.26690 -0.9092 -0.0850 0.8444 1.2437 -99.0119 -99.6274 -106.6652 -1.0313 3.0903 -1.7920 2.7563 2.1408 -4.8970 -1.0313 3.0903 -1.7920 -17.0970 -9.9960 -2.4531 19.1324 -26.2576 2.4611 -28.0812 -7.1658 -2.3217 10.3838 -4857.7270 -598.2503 -682.8395 46.8359 -11.0246 82.6801 36.9139 -18.4901 54.6718 -957.4617 -976.4541 -202.5700 -6.1770 -2.1429 13.0298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1253999999999 AuxInfo=1/0/N:16,17,14,15,8,12,6,7,10,9,13,11,5,1,2,4,3/E:(1,2)(3,4)/rA:37OOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6s7;s1s3s7;s4s6;s2s3;s5s10;s4s5;s11;s11;s13;s13;s6;s7;s8;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.189021 0.000000 2.455096 2.372556 0.000000 3.739213 5.102601 5.855015 0.000000 4.118939 5.767859 6.283136 2.358480 0.000000 1.496177 3.043469 3.410965 2.446922 3.312163 0.000000 2.423369 1.482599 2.396536 4.517516 4.645602 2.407928 0.000000 2.408868 2.470359 3.569617 3.084177 3.311234 1.543528 1.534927 0.000000 1.471947 2.394728 1.448642 4.810343 4.912845 2.420478 1.555693 2.457257 0.000000 2.432320 4.566333 4.766384 1.486346 2.388375 1.538566 3.796937 2.631492 3.673863 0.000000 3.253064 1.491947 1.491499 5.921559 6.697262 3.632881 2.437734 3.578010 2.401613 5.140323 0.000000 3.030259 5.379386 5.384710 2.403355 1.477816 2.606322 4.253498 3.151754 4.066087 1.547955 6.015598 0.000000 4.651453 6.022083 6.823324 1.497918 1.479314 3.493436 5.192757 3.689697 5.593981 2.420382 6.992824 2.355078 0.000000 3.602809 2.459970 2.485242 5.805999 7.069628 3.782285 3.506724 4.185880 3.345081 5.143640 1.531562 6.312487 7.093652 0.000000 4.648221 2.473750 2.438549 7.379637 8.017411 5.104156 3.465595 4.812898 3.540607 6.624234 1.529522 7.398943 8.382825 2.568678 0.000000 5.695413 7.426704 8.021804 2.473799 2.489659 4.678925 6.608347 5.139621 6.815580 3.312293 8.280515 3.100329 1.537160 8.238048 9.724317 0.000000 5.553965 6.160215 7.423142 2.460945 2.435002 4.241685 5.457589 3.950853 6.232021 3.601511 7.353707 3.635681 1.525518 7.530660 8.622939 2.568660 0.000000 2.135325 2.924560 3.524481 2.680995 4.162794 1.107263 2.850891 2.186576 2.949837 2.162777 3.390033 3.536374 4.001475 3.132221 4.894138 5.106949 4.624175 0.000000 3.325605 2.123112 2.999373 5.298094 5.031671 3.386737 1.104138 2.228029 2.237296 4.637030 3.080023 4.817122 5.741544 4.369857 3.695835 7.197837 5.849140 3.921027 0.000000 2.875782 3.406851 4.260732 3.185532 2.605632 2.197059 2.181165 1.104643 2.944894 2.751427 4.496853 2.697152 3.333252 5.227242 5.639242 4.782174 3.589534 3.084655 2.457712 0.000000 3.355632 2.595538 4.281650 3.104523 3.685923 2.210556 2.190471 1.100442 3.390018 3.155248 3.918280 3.845701 3.710679 4.370019 5.067813 5.206036 3.593491 2.427154 2.749472 1.791609 0.000000 2.080260 3.325711 2.047259 5.441544 5.104085 3.213521 2.284043 3.153615 1.100406 4.202113 3.268800 4.214472 6.023938 4.321673 4.131379 7.184058 6.725108 3.920947 2.532316 3.297700 4.172018 0.000000 2.659606 5.128177 4.983337 2.117255 3.274201 2.162933 4.512703 3.550738 4.089922 1.105193 5.433633 2.204363 3.166800 5.196701 6.950403 3.650589 4.465455 2.455214 5.438748 3.789574 4.078865 4.612272 0.000000 2.678931 5.060944 4.828842 3.295753 2.094011 2.697288 3.769373 2.987892 3.441794 2.223190 5.632114 1.100309 3.274895 6.159354 6.908515 4.140909 4.344946 3.769423 4.187565 2.407756 3.889964 3.361117 2.868666 0.000000 3.711962 6.363929 6.124987 2.983280 2.138056 3.484180 5.264161 4.228594 4.873428 2.206515 6.866117 1.106808 2.827058 7.056992 8.271147 3.005034 4.266895 4.309407 5.843570 3.796277 4.915439 4.924240 2.380453 1.802229 0.000000 4.176057 3.422676 2.786710 6.668968 7.922434 4.617055 4.378289 5.155263 3.920007 5.892221 2.172007 7.031356 7.987933 1.103482 2.792890 9.052818 8.528535 4.002615 5.187246 6.152414 5.432570 4.755794 5.790541 6.835101 7.680134 0.000000 2.968077 2.726522 2.695024 4.899220 6.313400 3.014514 3.446043 3.758313 3.167126 4.227948 2.176856 5.496510 6.252510 1.101840 3.513465 7.300023 6.818131 2.252619 4.466422 4.786410 3.994326 4.190179 4.176900 5.474695 6.172585 1.788972 0.000000 4.460443 2.696083 3.438840 6.093421 7.524543 4.333727 3.999843 4.563362 4.196614 5.680214 2.172164 6.934035 7.390561 1.103702 2.862094 8.564480 7.641334 3.539668 4.796079 5.652668 4.480133 5.215381 5.798436 6.870209 7.730758 1.796005 1.796411 0.000000 5.068342 3.432732 2.690690 8.073046 8.746178 5.735068 4.310385 5.654884 4.033242 7.203253 2.172725 7.983760 9.137860 2.846715 1.103687 10.410040 9.499909 5.499180 4.584690 6.471185 6.004753 4.506351 7.391339 7.466488 8.769577 2.623751 3.819607 3.272594 0.000000 5.401818 2.763896 3.407193 7.713854 8.521319 5.610923 4.024761 5.232032 4.394597 7.142296 2.171098 8.026157 8.744702 2.811154 1.103425 10.113481 8.833281 5.251403 4.239061 6.122449 5.259838 5.087236 7.499058 7.628726 8.942060 3.109905 3.835049 2.660753 1.795443 0.000000 4.851033 2.686856 2.673298 7.648732 7.972211 5.359762 3.339606 4.819902 3.528219 6.863411 2.170716 7.433398 8.492305 3.512407 1.102371 9.886639 8.674772 5.356240 3.237392 5.480811 5.137393 3.892574 7.307932 6.820838 8.340654 3.811086 4.333298 3.841250 1.793546 1.794485 0.000000 6.494651 8.179114 8.807348 3.437455 2.789019 5.529170 7.258883 5.795607 7.524479 4.208214 9.108086 3.673237 2.180067 9.179428 10.510105 1.103897 2.815900 6.056149 7.722779 5.265824 5.857315 7.790686 4.629083 4.596172 3.517434 10.017448 8.278281 9.508442 11.230107 10.911030 10.585537 0.000000 5.429534 7.581777 7.850223 2.731651 2.730660 4.640314 6.721140 5.356346 6.672675 3.130531 8.265027 2.826015 2.190325 8.177718 9.743081 1.103544 3.520511 5.106326 7.371702 5.029188 5.611825 6.970844 3.192697 3.877599 2.374824 8.893102 7.189595 8.619000 10.332455 10.222127 9.934943 1.793710 0.000000 6.260489 7.787597 8.522098 2.718443 3.438120 5.123916 7.148340 5.655657 7.418051 3.829515 8.635904 3.983307 2.175205 8.425442 10.094942 1.103457 2.841946 5.332290 7.811048 5.462892 5.558979 7.906168 4.031914 5.057102 3.915361 9.241479 7.461386 8.645524 10.783345 10.393862 10.349469 1.796665 1.786408 0.000000 6.148215 6.569263 7.964504 2.721981 3.398316 4.735126 6.081258 4.580571 6.887437 4.107244 7.744553 4.435426 2.166626 7.737357 9.025093 2.827351 1.102987 4.879813 6.560529 4.431069 4.047787 7.495262 4.823144 5.240726 4.987934 8.737658 7.000642 7.726101 9.901540 9.132470 9.179578 3.171408 3.837956 2.654545 0.000000 5.157862 5.307546 6.763655 2.688376 2.642964 3.842568 4.641497 3.208229 5.609932 3.611253 6.598091 3.743873 2.164957 6.904859 7.775928 3.512257 1.101590 4.231817 4.947230 2.888106 2.714545 6.136247 4.604022 4.231670 4.592782 7.944844 6.313941 6.973918 8.705493 7.947448 7.773111 3.818732 4.340599 3.836811 1.793991 0.000000 6.353161 7.010868 8.237988 3.426209 2.723481 5.144792 6.189759 4.734897 6.971395 4.434519 8.243012 4.129057 2.169492 8.527180 9.463979 2.825857 1.103383 5.638623 6.437345 4.169378 4.441898 7.340525 5.301059 4.765509 4.649597 9.526277 7.839188 8.661120 10.359425 9.698233 9.422656 2.623827 3.825014 3.212031 1.794173 1.794420 0.000000 1.2752949 0.2261360 0.2204468 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 9137 LenP2D= 29773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.90D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -843.950656852842 -844.056432118556 -0.105775265714 -844.283574131918 -0.227142013362 -844.293689953611 -0.010115821693 -844.297726738333 -0.004036784721 -844.297757829504 -0.000031091171 -844.297765732029 -0.000007902525 -844.297781233633 -0.000015501603 -844.297782074260 -0.000000840628 -844.297782027206 0.000000047055 -844.297782204241 -0.000000177035 -844.297782207360 -0.000000003120 -844.297782207541 -0.000000000181 -844.297782207540 0.000000000001 -844.297782207550 -0.000000000011 -844.297782208 15 8.413109555536e+02 -4.753153212513e+03 1.678520925042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.57702370e-01 -3.34584601e-02 3.32210140e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 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 1 1 1 1 1 1 -0.010980136 0.010893140 -0.012889390 0.011017458 -0.004117364 0.022840348 0.024887506 0.005774583 -0.014209962 -0.003026628 -0.023745122 0.003863238 -0.005028423 0.015113588 0.019433615 -0.004443341 -0.005952371 -0.011323457 -0.004128680 0.008187602 0.004583789 -0.015340888 -0.001696945 0.010034196 -0.000473217 0.006222435 -0.006762902 0.008984747 -0.008259084 -0.010445013 0.005992421 0.000706133 0.002670329 0.001238879 0.008628299 -0.006276305 -0.005835821 -0.002627955 0.003052869 -0.002879591 -0.012620305 -0.003764644 0.011580809 -0.001061909 0.001283971 -0.010676163 -0.000607283 -0.001726962 -0.002396205 -0.004835339 0.010912216 -0.010821330 0.002969779 0.002897793 -0.004434727 0.001272526 -0.004985790 0.002114944 0.001264674 -0.004535585 0.002241201 0.003591538 -0.002032353 -0.000923873 0.002910879 0.006177870 0.006156922 0.006613795 0.002251225 0.003085717 -0.000524728 -0.006028341 0.003455651 0.000374595 -0.006911882 0.004072440 -0.000993089 -0.002663059 0.001647399 0.000222747 0.000552303 0.002102159 -0.001266447 0.004706922 0.000242210 -0.002833886 -0.003461645 0.000747459 -0.004815116 0.003065709 -0.003174501 0.002327558 -0.000068257 -0.002423304 0.002553453 0.004066165 0.002811230 0.001441869 -0.004329150 -0.000672065 -0.004967110 0.001612158 -0.002025656 -0.003497089 -0.001716389 0.002164599 0.001537569 -0.001413066 -0.004859201 0.001814377 0.001539438 0.024887506 0.007128011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.318677535323 -844.319053577403 -0.000376042080 -844.319052954116 0.000000623288 -844.319057365619 -0.000004411503 -844.319133612154 -0.000076246535 -844.319133860379 -0.000000248225 -844.319133918294 -0.000000057915 -844.319133978084 -0.000000059790 -844.319133985084 -0.000000007000 -844.319133985137 -0.000000000052 -844.319133985183 -0.000000000046 -844.319133985175 0.000000000008 -844.319133985 12 8.403695645771e+02 -4.697397296383e+03 1.651407297014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.775832 -18.773645 -18.771349 -18.770149 -18.767994 -10.007799 -10.006352 -10.003322 -9.966927 -9.959977 -9.955383 -9.951513 -9.905572 -9.891188 -9.889905 -9.888062 -9.886952 -0.997924 -0.983568 -0.937277 -0.902311 -0.896148 -0.739697 -0.735889 -0.700186 -0.667956 -0.640040 -0.630949 -0.628617 -0.584326 -0.554364 -0.526708 -0.521204 -0.516944 -0.478441 -0.452475 -0.449580 -0.431370 -0.424355 -0.415409 -0.412662 -0.407176 -0.392845 -0.387624 -0.379431 -0.367316 -0.357073 -0.351344 -0.348423 -0.343213 -0.339850 -0.338200 -0.332256 -0.327488 -0.323406 -0.318229 -0.307350 -0.291777 -0.284257 -0.279595 -0.273652 -0.238450 -0.227128 -0.220103 -0.214184 -0.208078 0.022141 0.044929 0.053437 0.060629 0.075571 0.084084 0.085782 0.094716 0.100439 0.106630 0.114285 0.117008 0.120824 0.120963 0.122996 0.126835 0.130993 0.134055 0.139183 0.142304 0.153874 0.158079 0.169383 0.175078 0.176010 0.179427 0.181577 0.189544 0.192440 0.194203 0.199597 0.203926 0.208057 0.215159 0.218289 0.235099 0.242800 0.248560 0.265431 0.274607 0.278992 0.281761 0.284436 0.293276 0.299511 0.306046 0.318674 0.325045 0.328962 0.331471 0.340003 0.351023 0.360583 0.363807 0.372160 0.377012 0.382167 0.389881 0.397670 0.404907 0.413854 0.416782 0.425646 0.430879 0.436415 0.444661 0.465517 0.475527 0.502046 0.529208 0.533764 0.575036 0.618344 0.632978 0.639459 0.662448 0.679942 0.773702 0.782952 0.806002 0.832168 0.847378 0.858790 0.867535 0.895990 0.916340 0.924825 0.928208 0.938331 0.950265 0.963412 0.970663 0.971918 0.978165 1.009818 1.022592 1.034995 1.043660 1.052778 1.064436 1.072798 1.076344 1.083126 1.099103 1.111771 1.122482 1.126325 1.134292 1.147750 1.165147 1.165612 1.192018 1.221511 1.227955 1.258972 1.270335 1.282203 1.303486 1.316038 1.357915 1.381049 1.460169 1.700973 1.714064 1.813844 1.825856 1.866624 22.403276 22.438754 22.479342 22.515188 22.562007 22.581045 22.613588 22.626782 22.639382 22.644299 22.663425 22.667910 41.528697 41.529698 41.567780 41.576185 41.583963 29.116040 29.117143 29.116882 29.116928 29.117156 15.962479 15.962432 15.960115 15.958166 15.958182 15.958146 15.957513 15.954994 15.955326 15.954854 15.955083 15.955000 2.205962 2.243721 2.491232 2.733657 2.767578 1.556811 1.647712 1.632302 1.670764 1.530192 1.363672 1.526831 1.672229 1.669057 1.703253 1.705555 1.752743 1.205711 1.167658 1.554328 1.312149 1.458137 1.394679 1.340791 1.310681 1.355046 1.363827 1.388297 1.171411 1.231379 1.197419 1.123173 1.336584 1.524592 1.351266 1.432322 1.359983 1.219956 1.254147 1.913535 1.816998 2.195273 2.391943 2.344406 2.291314 2.333870 2.252742 2.302845 2.338613 2.238284 2.068354 1.978014 2.132235 1.732036 1.477894 1.160907 1.976797 1.502668 1.876451 1.662817 1.819726 1.335321 1.214876 1.526706 1.439015 1.352791 1.356112 1.450704 1.399807 1.400142 1.515965 1.290212 1.327345 1.401022 1.279638 1.166542 1.094339 1.636736 1.244314 1.499435 1.327922 1.536422 1.397621 1.421441 1.760473 1.571738 1.884399 1.791472 2.019902 1.849490 1.839614 1.972904 1.600771 1.561916 1.660058 1.263793 1.440606 1.895736 1.544981 1.866167 1.802914 2.097773 1.955459 2.280754 2.456467 2.126620 2.165843 2.124229 2.360620 2.270276 2.102882 2.107883 2.069932 1.917180 1.942701 2.349055 1.954654 1.897429 1.845193 1.645166 1.827035 1.827815 2.236854 2.013116 2.183026 2.447651 2.698505 2.636689 2.649171 2.706009 2.704094 2.882097 2.711025 2.866750 2.914268 2.949162 2.866657 3.000940 2.959736 2.991235 2.937171 2.951743 2.936308 2.890532 2.972043 2.808324 2.790064 2.839592 2.761465 2.763434 2.854786 2.747486 2.915272 2.804797 2.597580 2.592550 2.760971 2.767384 2.869748 2.840513 2.868014 2.830221 2.745016 2.916342 2.895193 2.764869 3.032947 2.938094 3.098219 3.103060 3.149375 5.172593 5.220601 5.337508 5.335982 5.244193 57.408364 57.407978 57.416163 57.414551 57.395362 57.397440 57.375113 57.378948 57.395170 57.398859 57.391900 57.381012 105.843545 105.841333 105.845646 105.846247 105.845096 8.403695645771D+02 PT3483.900S 2018-01-29T23:22:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H H H H H H -0.230917 -0.267596 -0.237676 -0.282282 -0.266893 -0.031683 -0.186585 -0.501644 -0.122514 -0.137208 0.398517 -0.391304 0.389270 -0.710021 -0.727896 -0.710545 -0.718932 0.227185 0.259507 0.275595 0.257351 0.250133 0.242630 0.235257 0.223806 0.231393 0.236298 0.228893 0.232867 0.219763 0.242358 0.227690 0.229681 0.228274 0.230532 0.235241 0.221454 0.00000 -10.00780 -10.00635 -10.00332 -9.96693 -9.95998 -9.95538 -9.95151 -9.90557 -9.89119 -9.88991 -9.88806 -9.88695 -0.99792 -0.98357 -0.93728 -0.90231 -0.89615 -0.73970 -0.73589 -0.70019 -0.66796 -0.64004 -0.63095 -0.62862 -0.58433 -0.55436 -0.52671 -0.52120 -0.51694 -0.47844 -0.45248 -0.44958 -0.43137 -0.42436 -0.41541 -0.41266 -0.40718 -0.39284 -0.38762 -0.37943 -0.36732 -0.35707 -0.35134 -0.34842 -0.34321 -0.33985 -0.33820 -0.33226 -0.32749 -0.32341 -0.31823 -0.30735 -0.29178 -0.28426 -0.27960 -0.27365 -0.23845 -0.22713 -0.22010 -0.21418 -0.20808 0.02214 0.04493 0.05344 0.06063 0.07557 0.08408 0.08578 0.09472 0.10044 0.10663 0.11429 0.11701 0.12082 0.12096 0.12300 0.12684 0.13099 0.13406 0.13918 0.14230 0.15387 0.15808 0.16938 0.17508 0.17601 0.17943 0.18158 0.18954 0.19244 0.19420 0.19960 0.20393 0.20806 0.21516 0.21829 0.23510 0.24280 0.24856 0.26543 0.27461 0.27899 0.28176 0.28444 0.29328 0.29951 0.30605 0.31867 0.32504 0.32896 0.33147 0.34000 0.35102 0.36058 0.36381 0.37216 0.37701 0.38217 0.38988 0.39767 0.40491 0.41385 0.41678 0.42565 0.43088 0.43641 0.44466 0.46552 0.47553 0.50205 0.52921 0.53376 0.57504 0.61834 0.63298 0.63946 0.66245 0.67994 0.77370 0.78295 0.80600 0.83217 0.84738 0.85879 0.86754 0.89599 0.91634 0.92482 0.92821 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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 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13244 0.85927 0.94894 0.91346 1.06305 1.19593 1.13928 0.27464 0.35002 0.37932 1.13243 0.85929 0.94544 0.93523 1.10125 1.14083 1.15830 0.29793 0.34298 0.38210 1.13244 0.85925 0.95075 0.91381 1.07631 1.13265 1.19610 0.27400 0.30462 0.41039 1.13244 0.85928 0.94616 0.93687 1.07126 1.12701 1.19617 0.28248 0.38868 0.35911 1.13244 0.85928 0.94843 0.92885 1.21601 1.07175 1.10959 0.38509 0.30850 0.30780 1.17450 0.81391 0.74931 0.56921 0.83162 0.89763 0.80469 0.01795 0.11400 0.05914 1.17447 0.81396 0.74631 0.56490 0.84402 0.80061 0.89896 0.04938 0.09977 0.14329 1.17425 0.81413 0.72700 0.64079 0.86762 0.92461 0.89505 0.07250 0.23393 0.14608 1.17459 0.81398 0.76437 0.52207 0.71253 0.91491 0.85150 0.07023 0.18082 0.09742 1.17447 0.81394 0.74654 0.56865 0.83044 0.83288 0.88067 0.02488 0.08338 0.13498 1.17474 0.81380 0.77686 0.41772 0.84933 0.83641 0.71498 -0.00282 0.01389 0.04209 1.17441 0.81409 0.74639 0.62792 0.87531 0.92453 0.79127 0.17280 0.15534 0.11823 1.17472 0.81383 0.77503 0.41482 0.81399 0.67253 0.91891 0.00322 0.03205 0.01350 1.17422 0.81427 0.72874 0.68472 0.93572 0.87001 0.91924 0.23168 0.13074 0.18979 1.17423 0.81427 0.72932 0.68230 0.86870 0.93233 0.92290 0.13222 0.22656 0.20445 1.17423 0.81429 0.72843 0.67880 0.87960 0.93163 0.91059 0.14266 0.21494 0.20359 1.17421 0.81425 0.72784 0.69642 0.93903 0.93217 0.85768 0.23055 0.21109 0.12320 0.51757 0.24738 0.51711 0.24006 0.50992 0.22982 0.50873 0.23051 0.51724 0.24135 0.51659 0.24872 0.51265 0.24404 0.51628 0.26908 0.50758 0.27365 0.51073 0.24717 0.50737 0.27223 0.50734 0.26934 0.50757 0.27388 0.50891 0.25769 0.50791 0.27018 0.51130 0.26293 0.50727 0.26469 0.50733 0.27143 0.50954 0.24879 0.50755 0.27260 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O 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 H H H H H H -0.256350 -0.295780 -0.250309 -0.299454 -0.267760 -0.031949 -0.135680 -0.495954 -0.102418 -0.090821 0.362987 -0.400297 0.367399 -0.679115 -0.687277 -0.678755 -0.706440 0.235053 0.242831 0.260267 0.260756 0.241411 0.234688 0.243307 0.214642 0.218771 0.242091 0.220404 0.223317 0.218553 0.233399 0.221909 0.225774 0.228036 0.221243 0.241670 0.219856 0.00000 -3.20618043e-01 1.08857639e-01 2.74456405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8149 0.2767 0.6976 1.1078 -94.5343 -101.4209 -104.6206 -0.2415 3.8310 1.4865 5.6576 -1.2290 -4.4286 -0.2415 3.8310 1.4865 -18.2031 -3.7798 -7.9539 19.7670 -28.6173 4.8205 -26.1676 -3.0435 -5.7874 14.1436 -5192.7834 -591.0985 -690.3313 65.2692 33.9763 119.5310 9.9867 43.4818 32.6155 -1031.6600 -1028.0111 -205.5978 10.7065 19.8610 28.9757 0 -844.319134 3.933E-9 5.055E-5 4.206319,-0.9137401,-3.2925789,-0.1795675,2.8482324,1.1051774 C01 [X(C12H20O5)] -0.320618 0.1088576 0.2744564 @ 0.000036559 0.000077914 -0.000017214 0.000003312 -0.000002241 -0.000095265 0.000001423 0.000022289 -0.000090488 0.000074881 -0.000159636 0.000063158 -0.000085629 -0.000139260 0.000055079 -0.000008569 -0.000022480 0.000054285 0.000061374 -0.000005978 0.000094961 -0.000035144 -0.000110358 -0.000026447 -0.000012973 0.000007860 -0.000058436 0.000078235 -0.000000452 -0.000030048 -0.000083929 -0.000003310 0.000178648 -0.000086182 0.000006989 -0.000042015 0.000022121 0.000270296 -0.000027266 0.000000179 0.000028784 -0.000001963 0.000068539 0.000044186 -0.000028730 -0.000003631 -0.000078021 0.000010647 0.000042710 -0.000050004 0.000006918 -0.000007026 0.000006105 -0.000007616 -0.000022730 0.000008474 -0.000024255 -0.000025750 0.000032297 0.000002683 0.000007106 0.000014563 -0.000005422 -0.000004423 0.000009700 0.000005653 -0.000018086 0.000006674 -0.000004439 0.000015018 -0.000010742 0.000024478 0.000017125 0.000020701 0.000019991 0.000023354 0.000009419 -0.000002464 0.000009411 0.000008605 -0.000016851 -0.000000906 -0.000007628 0.000002793 -0.000016686 0.000010082 -0.000007805 -0.000004679 -0.000012454 0.000000862 -0.000011084 -0.000001163 0.000008422 -0.000028219 -0.000005694 -0.000001937 0.000021145 0.000022404 -0.000008131 -0.000010707 0.000001479 -0.000003717 -0.000009228 -0.000004605 -0.000017136 0.000004343 -0.000007815 -0.000000888 -0.000011254 0.000013020 -0.000010045 224.1253999999999 AuxInfo=1/0/N:16,17,14,15,8,12,6,7,10,9,13,11,5,1,2,4,3/E:(1,2)(3,4)/rA:37OOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6s7;s1s3s7;s4s6;s2s3;s5s10;s4s5;s11;s11;s13;s13;s6;s7;s8;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000246399 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1253999999999 0 1 AuxInfo=1/0/N:16,17,14,15,8,12,6,7,10,9,13,11,5,1,2,4,3/E:(1,2)(3,4)/rA:37OOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6s7;s1s3s7;s4s6;s2s3;s5s10;s4s5;s11;s11;s13;s13;s6;s7;s8;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29134.inp" -scrdir="/scratch/" chk=000246399-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 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 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000462 0.000108 0.058648 0.023879 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.684846e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1361.3013109738 210 488 210 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1253999999999 AuxInfo=1/0/N:16,17,14,15,8,12,6,7,10,9,13,11,5,1,2,4,3/E:(1,2)(3,4)/rA:37OOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6s7;s1s3s7;s4s6;s2s3;s5s10;s4s5;s11;s11;s13;s13;s6;s7;s8;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.189022 0.000000 2.455097 2.372556 0.000000 3.739211 5.102601 5.855014 0.000000 4.118939 5.767859 6.283135 2.358480 0.000000 1.496176 3.043469 3.410965 2.446922 3.312162 0.000000 2.423368 1.482599 2.396535 4.517515 4.645601 2.407927 0.000000 2.408868 2.470360 3.569617 3.084176 3.311233 1.543528 1.534928 0.000000 1.471947 2.394728 1.448642 4.810342 4.912844 2.420478 1.555692 2.457257 0.000000 2.432319 4.566334 4.766384 1.486346 2.388375 1.538566 3.796937 2.631492 3.673863 0.000000 3.253064 1.491948 1.491500 5.921558 6.697261 3.632881 2.437734 3.578011 2.401614 5.140324 0.000000 3.030259 5.379386 5.384710 2.403354 1.477815 2.606322 4.253498 3.151754 4.066087 1.547955 6.015598 0.000000 4.651453 6.022083 6.823324 1.497919 1.479315 3.493437 5.192757 3.689697 5.593981 2.420383 6.992824 2.355078 0.000000 3.602809 2.459971 2.485242 5.805998 7.069628 3.782284 3.506724 4.185880 3.345081 5.143640 1.531562 6.312486 7.093652 0.000000 4.648222 2.473750 2.438550 7.379637 8.017411 5.104156 3.465595 4.812898 3.540608 6.624235 1.529522 7.398944 8.382826 2.568678 0.000000 5.695413 7.426704 8.021804 2.473800 2.489659 4.678926 6.608347 5.139621 6.815580 3.312294 8.280516 3.100329 1.537160 8.238048 9.724317 0.000000 5.553965 6.160216 7.423142 2.460945 2.435002 4.241685 5.457590 3.950852 6.232021 3.601511 7.353708 3.635681 1.525517 7.530660 8.622940 2.568659 0.000000 2.135325 2.924560 3.524481 2.680995 4.162794 1.107263 2.850891 2.186576 2.949837 2.162777 3.390032 3.536374 4.001476 3.132221 4.894138 5.106950 4.624176 0.000000 3.325605 2.123112 2.999373 5.298093 5.031670 3.386736 1.104138 2.228029 2.237296 4.637030 3.080023 4.817122 5.741544 4.369857 3.695836 7.197837 5.849140 3.921027 0.000000 2.875782 3.406852 4.260733 3.185532 2.605631 2.197059 2.181166 1.104643 2.944894 2.751428 4.496854 2.697152 3.333252 5.227242 5.639243 4.782174 3.589534 3.084655 2.457712 0.000000 3.355632 2.595538 4.281650 3.104523 3.685923 2.210556 2.190471 1.100441 3.390018 3.155248 3.918279 3.845701 3.710680 4.370018 5.067813 5.206036 3.593492 2.427153 2.749472 1.791609 0.000000 2.080260 3.325711 2.047259 5.441543 5.104084 3.213520 2.284042 3.153615 1.100405 4.202113 3.268800 4.214472 6.023938 4.321673 4.131380 7.184058 6.725107 3.920946 2.532315 3.297700 4.172017 0.000000 2.659605 5.128177 4.983337 2.117255 3.274200 2.162933 4.512702 3.550738 4.089922 1.105192 5.433633 2.204362 3.166800 5.196701 6.950404 3.650589 4.465455 2.455214 5.438748 3.789574 4.078865 4.612272 0.000000 2.678931 5.060945 4.828842 3.295753 2.094011 2.697288 3.769373 2.987893 3.441793 2.223190 5.632114 1.100310 3.274896 6.159354 6.908516 4.140909 4.344947 3.769423 4.187564 2.407757 3.889965 3.361116 2.868666 0.000000 3.711962 6.363929 6.124986 2.983280 2.138056 3.484181 5.264160 4.228594 4.873427 2.206515 6.866117 1.106808 2.827059 7.056992 8.271147 3.005034 4.266894 4.309407 5.843569 3.796277 4.915439 4.924239 2.380453 1.802230 0.000000 4.176057 3.422677 2.786711 6.668968 7.922434 4.617055 4.378289 5.155263 3.920007 5.892221 2.172007 7.031356 7.987934 1.103483 2.792890 9.052818 8.528535 4.002615 5.187246 6.152415 5.432570 4.755794 5.790541 6.835101 7.680135 0.000000 2.968077 2.726522 2.695024 4.899220 6.313399 3.014513 3.446042 3.758312 3.167127 4.227948 2.176856 5.496510 6.252510 1.101840 3.513466 7.300023 6.818131 2.252619 4.466421 4.786410 3.994325 4.190179 4.176900 5.474695 6.172584 1.788972 0.000000 4.460442 2.696083 3.438840 6.093420 7.524542 4.333726 3.999842 4.563361 4.196614 5.680213 2.172163 6.934034 7.390561 1.103701 2.862094 8.564480 7.641334 3.539668 4.796078 5.652667 4.480132 5.215380 5.798436 6.870208 7.730758 1.796005 1.796410 0.000000 5.068343 3.432732 2.690691 8.073046 8.746178 5.735068 4.310386 5.654885 4.033243 7.203254 2.172725 7.983760 9.137861 2.846716 1.103686 10.410041 9.499909 5.499180 4.584690 6.471186 6.004753 4.506351 7.391339 7.466489 8.769578 2.623752 3.819608 3.272594 0.000000 5.401819 2.763897 3.407194 7.713854 8.521318 5.610923 4.024761 5.232032 4.394598 7.142296 2.171099 8.026157 8.744702 2.811155 1.103426 10.113481 8.833282 5.251403 4.239062 6.122450 5.259838 5.087237 7.499059 7.628726 8.942060 3.109906 3.835050 2.660753 1.795443 0.000000 4.851033 2.686856 2.673298 7.648732 7.972211 5.359762 3.339607 4.819903 3.528219 6.863411 2.170716 7.433399 8.492306 3.512407 1.102371 9.886640 8.674773 5.356240 3.237392 5.480812 5.137393 3.892574 7.307932 6.820838 8.340654 3.811086 4.333299 3.841250 1.793546 1.794486 0.000000 6.494650 8.179114 8.807347 3.437455 2.789019 5.529170 7.258883 5.795606 7.524478 4.208214 9.108086 3.673236 2.180067 9.179428 10.510105 1.103897 2.815899 6.056149 7.722778 5.265823 5.857316 7.790685 4.629082 4.596172 3.517433 10.017447 8.278281 9.508441 11.230107 10.911030 10.585537 0.000000 5.429534 7.581778 7.850223 2.731652 2.730661 4.640315 6.721140 5.356346 6.672675 3.130531 8.265027 2.826015 2.190325 8.177718 9.743082 1.103544 3.520511 5.106326 7.371702 5.029188 5.611826 6.970843 3.192696 3.877599 2.374824 8.893102 7.189594 8.618999 10.332456 10.222127 9.934943 1.793710 0.000000 6.260488 7.787597 8.522097 2.718442 3.438120 5.123916 7.148339 5.655657 7.418050 3.829515 8.635903 3.983306 2.175204 8.425441 10.094942 1.103458 2.841945 5.332289 7.811047 5.462891 5.558979 7.906167 4.031913 5.057102 3.915360 9.241478 7.461385 8.645523 10.783345 10.393862 10.349469 1.796665 1.786408 0.000000 6.148214 6.569263 7.964504 2.721981 3.398316 4.735126 6.081258 4.580571 6.887436 4.107244 7.744553 4.435425 2.166625 7.737357 9.025094 2.827352 1.102987 4.879813 6.560528 4.431068 4.047787 7.495261 4.823143 5.240727 4.987934 8.737658 7.000641 7.726100 9.901540 9.132470 9.179578 3.171408 3.837956 2.654546 0.000000 5.157862 5.307545 6.763655 2.688376 2.642964 3.842568 4.641497 3.208228 5.609931 3.611253 6.598091 3.743873 2.164956 6.904858 7.775929 3.512257 1.101590 4.231818 4.947229 2.888106 2.714546 6.136246 4.604022 4.231670 4.592782 7.944845 6.313941 6.973918 8.705494 7.947449 7.773111 3.818732 4.340600 3.836811 1.793991 0.000000 6.353160 7.010868 8.237988 3.426209 2.723481 5.144792 6.189759 4.734896 6.971395 4.434520 8.243013 4.129057 2.169491 8.527180 9.463980 2.825856 1.103383 5.638624 6.437345 4.169378 4.441899 7.340525 5.301058 4.765510 4.649597 9.526277 7.839188 8.661119 10.359426 9.698234 9.422657 2.623827 3.825014 3.212031 1.794172 1.794420 0.000000 C12H20O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1253999999999 AuxInfo=1/0/N:16,17,14,15,8,12,6,7,10,9,13,11,5,1,2,4,3/E:(1,2)(3,4)/rA:37OOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6s7;s1s3s7;s4s6;s2s3;s5s10;s4s5;s11;s11;s13;s13;s6;s7;s8;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2752950 0.2261360 0.2204468 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= 10153 NPrTT= 51138 LenC2= 9137 LenP2D= 29773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.90D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -843.982427060363 -844.078014844561 -0.095587784198 -844.300498669453 -0.222483824892 -844.313455645934 -0.012956976481 -844.318785125080 -0.005329479146 -844.318889400035 -0.000104274955 -844.318906607706 -0.000017207671 -844.318909006291 -0.000002398585 -844.319156656963 -0.000247650672 -844.319157075523 -0.000000418559 -844.319157041367 0.000000034156 -844.319157151974 -0.000000110606 -844.319157154830 -0.000000002857 -844.319157154967 -0.000000000137 -844.319157154992 -0.000000000025 -844.319157155004 -0.000000000011 -844.319157155 16 8.403694341077e+02 -4.697397007894e+03 1.651407105658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140803. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.50D-15 1.00D-09 XBig12= 1.34D+02 2.17D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.50D-15 1.00D-09 XBig12= 2.95D+01 5.35D-01. 111 vectors produced by pass 2 Test12= 9.50D-15 1.00D-09 XBig12= 8.97D-02 3.17D-02. 111 vectors produced by pass 3 Test12= 9.50D-15 1.00D-09 XBig12= 2.49D-05 3.02D-04. 62 vectors produced by pass 4 Test12= 9.50D-15 1.00D-09 XBig12= 1.63D-09 2.30D-06. 3 vectors produced by pass 5 Test12= 9.50D-15 1.00D-09 XBig12= 6.93D-14 1.77D-08. 1 vectors produced by pass 6 Test12= 9.50D-15 1.00D-09 XBig12= 7.94D-17 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 510 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.631 -2.624 124.093 1.937 1.112 120.218 235.407 -9.813 215.702 6.702 6.240 205.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2567.100S 2018-01-29T23:33:26.000+01:00 -18.77582 -18.77364 -18.77138 -18.77015 -18.76800 -10.00780 -10.00635 -10.00332 -9.96693 -9.95998 -9.95539 -9.95152 -9.90558 -9.89118 -9.88990 -9.88806 -9.88696 -0.99792 -0.98356 -0.93729 -0.90231 -0.89615 -0.73970 -0.73589 -0.70019 -0.66796 -0.64004 -0.63095 -0.62862 -0.58433 -0.55437 -0.52671 -0.52120 -0.51694 -0.47845 -0.45248 -0.44958 -0.43137 -0.42436 -0.41541 -0.41266 -0.40718 -0.39285 -0.38762 -0.37943 -0.36732 -0.35708 -0.35134 -0.34843 -0.34321 -0.33985 -0.33820 -0.33226 -0.32749 -0.32340 -0.31823 -0.30735 -0.29178 -0.28426 -0.27960 -0.27365 -0.23845 -0.22714 -0.22010 -0.21418 -0.20808 0.02214 0.04493 0.05344 0.06062 0.07557 0.08407 0.08578 0.09471 0.10044 0.10664 0.11428 0.11701 0.12082 0.12096 0.12301 0.12683 0.13099 0.13406 0.13918 0.14230 0.15388 0.15806 0.16939 0.17507 0.17600 0.17942 0.18159 0.18954 0.19244 0.19420 0.19960 0.20392 0.20806 0.21515 0.21828 0.23510 0.24280 0.24855 0.26543 0.27461 0.27899 0.28174 0.28443 0.29328 0.29952 0.30604 0.31868 0.32503 0.32895 0.33145 0.34000 0.35101 0.36055 0.36378 0.37217 0.37702 0.38217 0.38988 0.39768 0.40490 0.41387 0.41676 0.42564 0.43087 0.43640 0.44469 0.46547 0.47553 0.50202 0.52924 0.53378 0.57507 0.61836 0.63299 0.63945 0.66245 0.67993 0.77370 0.78293 0.80599 0.83212 0.84737 0.85879 0.86753 0.89599 0.91634 0.92483 0.92820 0.93834 0.95027 0.96342 0.97067 0.97192 0.97815 1.00981 1.02259 1.03498 1.04366 1.05278 1.06443 1.07280 1.07634 1.08312 1.09911 1.11177 1.12249 1.12633 1.13430 1.14774 1.16515 1.16562 1.19202 1.22152 1.22796 1.25896 1.27034 1.28221 1.30349 1.31602 1.35790 1.38105 1.46016 1.70097 1.71404 1.81388 1.82587 1.86667 22.40327 22.43875 22.47934 22.51518 22.56200 22.58104 22.61359 22.62678 22.63938 22.64430 22.66342 22.66790 41.52870 41.52969 41.56777 41.57619 41.58396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O 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 H H H H H H -0.256432 -0.295794 -0.250366 -0.299363 -0.267741 -0.031796 -0.135978 -0.496010 -0.102324 -0.090984 0.363353 -0.400389 0.367403 -0.679326 -0.687374 -0.678665 -0.706460 0.235027 0.242890 0.260288 0.260807 0.241433 0.234690 0.243291 0.214706 0.218788 0.242110 0.220438 0.223330 0.218553 0.233431 0.221875 0.225753 0.228015 0.221245 0.241711 0.219863 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 O O O O O C C C C C C C C C C C C -0.256432 -0.295794 -0.250366 -0.299363 -0.267741 0.203231 0.106913 0.025085 0.139109 0.143706 0.363353 0.057608 0.367403 0.002010 -0.012059 -0.003023 -0.023641 0.00000 -3.28715210e-01 1.95060196e-01 -2.09225372e-01 1.78630833e+02 -2.62408965e+00 1.24092932e+02 1.93713604e+00 1.11179961e+00 1.20218201e+02 -14.3253 -0.0007 -0.0006 -0.0004 6.6926 10.7429 32.2926 41.5485 47.3154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2130 41.4608 47.0324 58.3474 92.8937 129.1660 136.2370 152.5886 164.7928 204.2460 215.0382 220.0695 260.8874 300.8517 306.0956 321.2240 342.3320 351.0498 394.7016 420.4292 438.2430 476.9147 495.5795 535.5061 563.6155 618.9522 622.2618 638.8739 720.1970 731.4813 732.3667 746.9731 750.8593 805.4868 822.7695 840.7645 861.5707 894.1910 907.5715 916.8389 921.3304 935.3970 941.0775 958.6678 967.6042 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