Gaussian 09 GINC-KIMIK2027 CBGUSER 000248999 EM64L-G09RevD.01 26-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 232.1473999999999 0 1 AuxInfo=1/0/N:13,16,18,17,12,11,7,15,14,8,6,10,5,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.3,15.1,16.1,17.1/rA:32OO1O1O1CCCCCC3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s1s7;s2s5s9;s5;s7s11;s5;s3s6;s4s8;s9;s14;s15s17;s6;s7;s8;s11;s12;s13;s13;s13;s16;s16;s16;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3806.inp" -scrdir="/scratch/" chk=000248999.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 000248999 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 R33 R34 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 7 8 8 9 9 11 11 12 13 13 13 14 15 16 16 16 17 17 18 9 30 10 14 15 6 10 11 13 8 14 19 8 9 12 20 15 21 10 16 12 22 23 24 25 26 17 18 27 28 29 18 31 32 1.4302 0.9855 1.2012 1.209 1.2094 1.5713 1.5556 1.5185 1.518 1.5487 1.5268 1.1223 1.5595 1.5573 1.5158 1.1119 1.5292 1.1226 1.5638 1.5196 1.3401 1.0805 1.0809 1.1001 1.0964 1.0998 1.4931 1.4919 1.0998 1.0962 1.0999 1.3318 1.0926 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 6 10 10 11 5 5 5 8 8 14 8 8 8 9 9 12 6 6 6 7 7 15 1 1 1 7 7 10 2 2 5 5 5 12 7 7 11 5 5 5 24 24 25 3 3 6 4 4 8 9 9 9 27 27 28 14 14 18 15 15 17 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 30 10 11 13 11 13 13 8 14 19 14 19 19 9 12 20 12 20 20 7 15 21 15 21 21 7 10 16 10 16 16 5 9 9 12 22 22 11 23 23 24 25 26 25 26 26 6 17 17 8 18 18 27 28 29 28 29 29 18 31 31 17 32 32 110.5258 105.222 108.9113 112.6549 104.6923 111.0935 113.6423 110.515 109.4517 107.3557 114.6496 108.206 106.3287 107.8657 107.6426 111.2453 107.3802 109.9706 112.5426 109.8515 116.3125 108.2013 107.4921 108.3819 106.3212 104.2054 108.0323 110.2435 107.799 115.0747 111.0696 125.0107 122.6528 112.3094 115.2846 118.7265 125.9854 115.1006 118.7324 126.1623 111.1794 112.5147 111.9664 107.6491 106.3515 106.8432 121.3317 121.5095 117.1574 120.5915 121.6271 117.7782 111.4909 112.9899 110.6004 107.051 107.0868 107.3316 120.8233 115.4587 123.6918 121.1167 115.2547 123.6169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 10 10 10 11 11 11 13 13 13 6 6 11 11 13 13 6 6 10 10 13 13 6 6 6 10 10 10 11 11 11 5 5 5 14 14 14 19 19 19 5 5 8 8 19 19 9 9 9 12 12 12 20 20 20 8 8 8 12 12 12 20 20 20 8 8 9 9 20 20 6 6 7 7 21 21 1 1 7 7 16 16 1 1 1 7 7 7 10 10 10 5 5 22 22 3 3 6 6 4 4 8 8 14 14 31 31 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 7 10 16 8 14 19 8 14 19 8 14 19 2 9 2 9 2 9 12 22 12 22 12 22 24 25 26 24 25 26 24 25 26 7 15 21 7 15 21 7 15 21 3 17 3 17 3 17 6 15 21 6 15 21 6 15 21 1 10 16 1 10 16 1 10 16 11 23 11 23 11 23 4 18 4 18 4 18 2 5 2 5 2 5 27 28 29 27 28 29 27 28 29 7 23 7 23 18 31 18 31 17 32 17 32 15 32 15 32 178.5882 64.1308 -57.4042 -62.3713 170.4419 55.4326 49.4103 -77.7764 167.2142 176.4483 49.2616 -65.7478 -123.5615 58.2924 121.6929 -56.4532 -1.3657 -179.5118 -55.1802 125.4595 56.9525 -122.4078 178.347 -1.0132 166.2373 -72.9265 47.4318 48.4658 169.302 -70.3397 -69.2841 51.5521 171.9104 4.7571 -117.5893 122.8982 129.0148 6.6684 -112.8441 -112.5239 125.1297 5.6172 -87.6421 92.7801 147.5384 -32.0394 28.0239 -151.5539 58.7618 -173.8003 -59.2674 -56.8231 70.6148 -174.8523 179.4473 -53.1148 61.418 -177.1566 -62.534 62.0126 -61.3994 53.2232 177.7698 61.3628 175.9853 -59.468 56.8734 -123.8745 -59.0313 120.2208 179.8104 -0.9376 -159.3165 21.3274 77.1074 -102.2487 -38.7928 141.8511 -63.3298 114.8668 -175.3889 2.8077 57.6926 -124.1109 69.5543 -169.8241 -49.4805 -172.9731 -52.3515 67.992 -50.1584 70.4632 -169.1932 0.5195 -178.6681 179.8262 0.6386 -148.9727 29.2333 30.6043 -151.1897 154.8024 -23.9989 -25.8486 155.3502 -0.6579 178.0402 -178.711 -0.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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= 8764 LenP2D= 30151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.54D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00284 0.00492 0.00553 0.00571 0.00973 0.01154 0.01258 0.01675 0.01783 0.01878 0.02072 0.02152 0.02846 0.03041 0.03284 0.03387 0.04047 0.04336 0.04417 0.04743 0.04815 0.05208 0.05305 0.05490 0.05594 0.05752 0.05769 0.05900 0.06117 0.06304 0.07259 0.08385 0.09362 0.10075 0.10853 0.11925 0.13246 0.14952 0.15874 0.15947 0.15989 0.16000 0.16003 0.16014 0.16037 0.16059 0.16125 0.16379 0.16776 0.18363 0.20157 0.22054 0.22479 0.23694 0.24161 0.24854 0.25007 0.25038 0.25629 0.26197 0.27459 0.28064 0.28805 0.29260 0.29919 0.30637 0.30722 0.31310 0.31412 0.32136 0.32415 0.32595 0.33679 0.33697 0.33712 0.33725 0.34115 0.34219 0.34459 0.34518 0.35904 0.36022 0.40885 0.50320 0.51058 0.56419 0.83777 1.00352 1.02953 RFO step: Lambda=-1.56316232D-07. 1 2 0.00061526 0.00000031 0.00000041 0.00000035 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 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 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 2.78545 1.87971 2.37372 2.39593 2.39520 3.05175 2.93175 2.89400 2.89761 2.95305 2.88946 2.09200 2.97740 2.93134 2.87890 2.07971 2.90887 2.09226 2.93667 2.91985 2.57261 2.06939 2.06517 2.08508 2.08480 2.08368 2.80449 2.79977 2.08738 2.08751 2.08598 2.58460 2.07313 2.07307 1.87589 1.81512 1.91403 1.99706 1.77228 1.95549 1.98922 1.92129 1.93170 1.83730 2.01616 1.91633 1.83061 1.90506 1.85158 1.91782 1.88758 1.92966 1.96966 1.90767 2.03916 1.90471 1.87351 1.89609 1.83774 1.85181 1.89626 1.90074 1.87094 2.01163 1.92833 2.16968 2.11630 1.99519 2.02482 2.08251 2.17438 1.99826 2.11961 2.16520 1.91176 1.94156 1.94866 1.89848 1.88280 1.87888 2.11563 2.09163 2.07592 2.09670 2.09712 2.08928 1.90711 1.97883 1.90439 1.87653 1.89616 1.89918 2.13346 2.01994 2.12677 2.13392 2.01900 2.12928 2.79547 0.78881 -1.31251 -1.15656 2.87654 0.90764 0.72745 -1.52263 2.79165 2.98779 0.73771 -1.23120 -2.29369 0.91556 2.00182 -1.07213 -0.12770 3.08154 -0.94595 2.25137 0.96664 -2.11922 3.07264 -0.01323 2.89971 -1.28407 0.81535 0.83908 2.93849 -1.24528 -1.16110 0.93831 3.03772 0.25370 -1.87708 2.32505 2.45695 0.32618 -1.75488 -1.76117 2.39124 0.31018 -1.39087 1.75378 2.69437 -0.44416 0.58229 -2.55624 0.90652 3.13398 -1.17019 -1.12362 1.10383 3.08285 3.02529 -1.03044 0.94859 3.10349 -1.15585 0.99862 -1.17263 0.85121 3.00568 0.99193 3.01577 -1.11294 1.00369 -2.12215 -1.03821 2.11914 3.10463 -0.02120 3.08927 -0.06645 0.94080 -2.21492 -1.07728 2.05019 -0.90007 2.17617 -2.89423 0.18200 1.18407 -2.02288 1.02466 3.11733 -1.04625 3.10262 -1.08789 1.03171 -1.05677 1.03590 -3.12768 0.04523 -3.11259 3.12780 -0.03001 -2.83978 0.21989 0.29879 -2.92472 3.02535 -0.06948 -0.10211 3.08624 -0.01276 3.07913 -3.06746 0.02444 0.00007 -0.00001 -0.00015 -0.00008 -0.00001 0.00002 0.00003 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00010 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00002 0.00001 -0.00005 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00002 -0.00008 -0.00006 -0.00006 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00004 0.00001 -0.00003 0.00002 0.00003 -0.00002 0.00008 0.00000 0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00006 0.00008 0.00000 0.00002 0.00001 -0.00005 0.00000 0.00000 0.00004 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00007 0.00000 -0.00002 -0.00004 0.00000 -0.00007 -0.00007 0.00001 0.00009 0.00001 0.00002 -0.00002 -0.00001 -0.00005 0.00006 0.00002 0.00000 0.00001 0.00003 0.00007 0.00001 -0.00009 -0.00002 0.00004 0.00002 -0.00007 -0.00002 -0.00002 0.00003 0.00002 -0.00007 0.00004 0.00002 0.00004 0.00003 -0.00003 -0.00003 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0.00046 0.00022 0.00024 0.00027 -0.00021 -0.00012 -0.00021 -0.00012 -0.00006 0.00003 0.00002 -0.00021 0.00019 -0.00004 0.00019 -0.00004 -0.00078 -0.00069 -0.00074 -0.00113 -0.00104 -0.00109 -0.00094 -0.00085 -0.00090 -0.00068 -0.00045 -0.00083 -0.00070 -0.00047 -0.00085 -0.00076 -0.00053 -0.00091 0.00007 -0.00063 -0.00001 -0.00071 0.00006 -0.00065 0.00054 0.00041 0.00044 0.00056 0.00044 0.00047 0.00022 0.00010 0.00013 -0.00009 -0.00014 -0.00008 -0.00001 -0.00007 0.00000 0.00026 0.00021 0.00027 -0.00005 -0.00010 0.00010 0.00004 0.00004 -0.00001 0.00159 0.00166 0.00175 0.00183 0.00196 0.00204 -0.00002 -0.00010 0.00018 0.00011 0.00023 0.00015 -0.00015 -0.00019 -0.00017 -0.00034 -0.00038 -0.00036 -0.00034 -0.00039 -0.00037 -0.00021 -0.00015 0.00003 0.00009 0.00007 0.00015 0.00076 0.00084 -0.00167 -0.00136 -0.00175 -0.00143 0.00049 0.00016 0.00041 0.00008 0.00010 -0.00002 -0.00016 -0.00012 -0.00005 -0.00012 0.00013 0.00010 -0.00007 0.00004 0.00011 -0.00002 0.00041 0.00007 -0.00009 -0.00006 0.00001 0.00000 0.00009 -0.00017 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00003 0.00011 0.00015 0.00001 0.00004 0.00002 -0.00010 0.00001 -0.00002 0.00019 0.00025 -0.00002 -0.00004 -0.00019 0.00012 -0.00010 0.00012 0.00000 0.00001 -0.00007 -0.00006 -0.00001 -0.00027 0.00009 -0.00013 0.00008 -0.00008 0.00030 -0.00005 0.00000 0.00014 -0.00009 -0.00019 0.00018 -0.00018 0.00007 0.00020 -0.00002 -0.00017 0.00008 0.00008 -0.00005 -0.00005 -0.00005 -0.00008 0.00014 0.00012 -0.00012 0.00001 0.00004 0.00013 0.00002 -0.00002 -0.00007 -0.00011 0.00000 0.00017 -0.00016 0.00001 0.00002 -0.00003 0.00009 -0.00002 0.00015 -0.00006 -0.00010 -0.00008 -0.00002 -0.00009 0.00013 -0.00006 -0.00002 0.00007 0.00028 0.00036 0.00010 0.00037 0.00037 0.00036 0.00026 0.00026 0.00026 0.00007 0.00007 0.00007 -0.00065 -0.00045 -0.00064 -0.00044 -0.00047 -0.00027 -0.00006 -0.00020 0.00013 -0.00002 0.00010 -0.00005 -0.00076 -0.00068 -0.00071 -0.00114 -0.00106 -0.00109 -0.00092 -0.00083 -0.00086 -0.00041 -0.00024 -0.00058 -0.00036 -0.00019 -0.00053 -0.00046 -0.00029 -0.00063 -0.00008 -0.00080 -0.00019 -0.00091 -0.00006 -0.00079 0.00038 0.00028 0.00035 0.00038 0.00028 0.00035 0.00004 -0.00006 0.00001 -0.00042 -0.00044 -0.00045 -0.00042 -0.00043 -0.00045 -0.00005 -0.00006 -0.00008 -0.00011 -0.00009 0.00012 0.00014 -0.00003 -0.00001 0.00117 0.00145 0.00132 0.00160 0.00148 0.00177 0.00059 0.00040 0.00077 0.00058 0.00094 0.00074 -0.00019 -0.00021 -0.00022 -0.00038 -0.00040 -0.00040 -0.00045 -0.00047 -0.00048 -0.00004 -0.00006 0.00010 0.00008 0.00009 0.00023 0.00080 0.00094 -0.00142 -0.00111 -0.00170 -0.00140 0.00054 0.00021 0.00040 0.00008 2.78556 1.87968 2.37356 2.39581 2.39514 3.05164 2.93188 2.89410 2.89754 2.95309 2.88956 2.09198 2.97780 2.93142 2.87882 2.07966 2.90888 2.09226 2.93676 2.91968 2.57259 2.06937 2.06519 2.08511 2.08482 2.08371 2.80460 2.79992 2.08739 2.08755 2.08600 2.58450 2.07314 2.07305 1.87608 1.81537 1.91401 1.99702 1.77209 1.95560 1.98912 1.92141 1.93170 1.83731 2.01609 1.91627 1.83060 1.90480 1.85166 1.91769 1.88765 1.92959 1.96996 1.90761 2.03916 1.90485 1.87342 1.89591 1.83792 1.85163 1.89632 1.90094 1.87093 2.01146 1.92842 2.16977 2.11625 1.99514 2.02477 2.08243 2.17452 1.99838 2.11949 2.16521 1.91180 1.94169 1.94869 1.89845 1.88273 1.87877 2.11562 2.09180 2.07576 2.09670 2.09714 2.08926 1.90720 1.97881 1.90454 1.87647 1.89606 1.89910 2.13344 2.01985 2.12690 2.13386 2.01898 2.12935 2.79575 0.78917 -1.31241 -1.15619 2.87691 0.90800 0.72771 -1.52238 2.79190 2.98786 0.73778 -1.23113 -2.29434 0.91511 2.00117 -1.07257 -0.12817 3.08127 -0.94601 2.25117 0.96677 -2.11924 3.07273 -0.01328 2.89894 -1.28475 0.81464 0.83794 2.93744 -1.24637 -1.16202 0.93747 3.03686 0.25329 -1.87732 2.32447 2.45659 0.32599 -1.75541 -1.76163 2.39095 0.30955 -1.39095 1.75298 2.69418 -0.44507 0.58223 -2.55703 0.90690 3.13426 -1.16983 -1.12324 1.10411 3.08320 3.02533 -1.03050 0.94860 3.10307 -1.15628 0.99817 -1.17305 0.85078 3.00523 0.99188 3.01571 -1.11302 1.00359 -2.12223 -1.03809 2.11928 3.10460 -0.02122 3.09044 -0.06500 0.94212 -2.21332 -1.07579 2.05196 -0.89948 2.17657 -2.89346 0.18258 1.18501 -2.02213 1.02447 3.11712 -1.04646 3.10224 -1.08829 1.03131 -1.05722 1.03543 -3.12816 0.04519 -3.11265 3.12791 -0.02993 -2.83970 0.22011 0.29959 -2.92379 3.02393 -0.07060 -0.10381 3.08484 -0.01223 3.07935 -3.06706 0.02451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000020 0.004186 0.000615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.454448e-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 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 7 8 8 9 9 11 11 12 13 13 13 14 15 16 16 16 17 17 18 9 30 10 14 15 6 10 11 13 8 14 19 8 9 12 20 15 21 10 16 12 22 23 24 25 26 17 18 27 28 29 18 31 32 1.474 0.9947 1.2561 1.2679 1.2675 1.6149 1.5514 1.5314 1.5333 1.5627 1.529 1.107 1.5756 1.5512 1.5235 1.1005 1.5393 1.1072 1.554 1.5451 1.3614 1.0951 1.0928 1.1034 1.1032 1.1026 1.4841 1.4816 1.1046 1.1047 1.1039 1.3677 1.0971 1.097 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 = -0.0001|-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 9 6 6 6 10 10 11 5 5 5 8 8 14 8 8 8 9 9 12 6 6 6 7 7 15 1 1 1 7 7 10 2 2 5 5 5 12 7 7 11 5 5 5 24 24 25 3 3 6 4 4 8 9 9 9 27 27 28 14 14 18 15 15 17 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 30 10 11 13 11 13 13 8 14 19 14 19 19 9 12 20 12 20 20 7 15 21 15 21 21 7 10 16 10 16 16 5 9 9 12 22 22 11 23 23 24 25 26 25 26 26 6 17 17 8 18 18 27 28 29 28 29 29 18 31 31 17 32 32 107.4809 103.9985 109.6659 114.4234 101.544 112.0412 113.9738 110.0817 110.6782 105.2693 115.5174 109.7977 104.8863 109.152 106.0875 109.8828 108.1503 110.5616 112.8532 109.3012 116.8354 109.132 107.3443 108.6382 105.2946 106.1007 108.6475 108.9043 107.1972 115.2578 110.4853 124.3137 121.2551 114.3157 116.0137 119.3191 124.5826 114.4919 121.4445 124.0569 109.5359 111.2429 111.6502 108.7747 107.8765 107.652 121.2165 119.8415 118.9417 120.1318 120.1561 119.7072 109.2693 113.3787 109.1134 107.5174 108.6419 108.8151 122.2384 115.734 121.855 122.2647 115.6802 121.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 10 10 10 11 11 11 13 13 13 6 6 11 11 13 13 6 6 10 10 13 13 6 6 6 10 10 10 11 11 11 5 5 5 14 14 14 19 19 19 5 5 8 8 19 19 9 9 9 12 12 12 20 20 20 8 8 8 12 12 12 20 20 20 8 8 9 9 20 20 6 6 7 7 21 21 1 1 7 7 16 16 1 1 1 7 7 7 10 10 10 5 5 22 22 3 3 6 6 4 4 8 8 14 14 31 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 7 10 16 8 14 19 8 14 19 8 14 19 2 9 2 9 2 9 12 22 12 22 12 22 24 25 26 24 25 26 24 25 26 7 15 21 7 15 21 7 15 21 3 17 3 17 3 17 6 15 21 6 15 21 6 15 21 1 10 16 1 10 16 1 10 16 11 23 11 23 11 23 4 18 4 18 4 18 2 5 2 5 2 5 27 28 29 27 28 29 27 28 29 7 23 7 23 18 31 18 31 17 32 17 32 15 32 15 160.1684 45.1955 -75.201 -66.266 164.8138 52.0038 41.6798 -87.2405 159.9496 171.1877 42.2675 -70.5425 -131.4185 52.4575 114.6956 -61.4285 -7.3168 176.5592 -54.199 128.9939 55.3845 -121.4226 176.0491 -0.758 166.1409 -73.5717 46.7159 48.076 168.3633 -71.349 -66.5264 53.7609 174.0486 14.5359 -107.5485 133.2157 140.7729 18.6885 -100.5473 -100.9077 137.0079 17.7721 -79.6911 100.4843 154.376 -25.4487 33.3628 -146.4618 51.9398 179.5636 -67.0469 -64.3789 63.2449 176.6344 173.3366 -59.0396 54.3499 177.817 -66.2251 57.2168 -67.187 48.7708 172.2127 56.8332 172.7911 -63.767 57.5073 -121.59 -59.4849 121.4177 177.8824 -1.2149 177.0021 -3.8073 53.904 -126.9054 -61.7234 117.4672 -51.5701 124.6852 -165.8273 10.428 67.8424 -115.9023 58.7089 178.6101 -59.9456 177.7671 -62.3318 59.1125 -60.5483 59.3529 -179.2028 2.5914 -178.3381 179.2098 -1.7197 -162.7075 12.5987 17.1196 -167.5742 173.3396 -3.9811 -5.8507 176.8285 -0.7312 176.4214 -175.7526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 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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 1.13230 0.85945 0.94155 0.92349 0.99237 1.26721 1.19946 0.20641 0.48269 0.42631 1.13245 0.85918 0.97649 0.83787 1.16206 1.25242 0.99179 0.25533 0.33112 0.33280 1.13246 0.85916 0.97578 0.84770 1.27215 1.06494 1.06355 0.37866 0.21559 0.32804 1.13246 0.85917 0.97669 0.83875 1.25732 1.08244 1.06151 0.39116 0.19849 0.33970 1.17431 0.81379 0.72421 0.56290 0.84457 0.90324 0.85989 0.06764 -0.06352 -0.07781 1.17432 0.81390 0.71993 0.63143 0.86392 0.87040 0.89674 0.07408 0.10787 0.17493 1.17431 0.81393 0.72234 0.65133 0.83904 0.93089 0.86078 0.03572 0.24007 0.00403 1.17430 0.81392 0.71868 0.62344 0.87001 0.86181 0.90515 0.10138 -0.00009 0.21038 1.17441 0.81378 0.74011 0.49671 0.81686 0.87326 0.83874 0.03848 0.06360 -0.00275 1.17464 0.81357 0.79420 0.31262 0.87924 0.91404 0.66828 0.10192 0.09691 0.16361 1.17439 0.81400 0.75188 0.50256 0.77934 0.93685 0.89574 0.23783 0.03689 0.10825 1.17440 0.81400 0.75313 0.51359 0.75889 0.94265 0.90027 0.21555 0.04851 0.09061 1.17416 0.81427 0.72107 0.74396 0.93956 0.86417 0.93893 0.22079 0.13682 0.26788 1.17454 0.81373 0.79218 0.36062 0.89722 0.83920 0.76427 0.09434 0.07720 0.11450 1.17455 0.81372 0.79355 0.35949 0.88686 0.85962 0.75046 0.11893 0.08102 0.11916 1.17418 0.81424 0.72422 0.70322 0.92787 0.93436 0.87967 0.24007 0.23298 0.14218 1.17444 0.81392 0.76415 0.54422 0.85292 0.95100 0.80199 0.15903 -0.01050 0.17722 1.17444 0.81392 0.76440 0.54428 0.84689 0.95331 0.80604 0.15343 -0.02163 0.18722 0.50689 0.20181 0.50999 0.19683 0.50712 0.21813 0.51877 0.22432 0.51907 0.23380 0.50967 0.24569 0.51372 0.26004 0.50966 0.24655 0.50897 0.24870 0.51472 0.25773 0.50784 0.24107 0.48509 0.15732 0.51051 0.22778 0.51044 0.22916 -0.2886 -0.5227 1.3655 1.4904 -106.0262 -120.2528 -100.3331 4.1957 10.1310 3.7506 2.8445 -11.3821 8.5376 4.1957 10.1310 3.7506 -1.7755 6.5670 15.2025 -23.8539 -22.5321 23.1102 2.5004 -2.1913 29.0195 -7.8062 -2172.6735 -1656.8765 -609.0938 40.0423 47.1424 5.7044 -42.6084 -12.7536 -41.3494 -768.1405 -499.7696 -359.7998 18.5334 47.5900 -14.7058 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 0 232.1473999999999 AuxInfo=1/0/N:13,16,18,17,12,11,7,15,14,8,6,10,5,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.3,15.1,16.1,17.1/rA:32OO1O1O1CCCCCC3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s1s7;s2s5s9;s5;s7s11;s5;s3s6;s4s8;s9;s14;s15s17;s6;s7;s8;s11;s12;s13;s13;s13;s16;s16;s16;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.899303 0.000000 6.609399 5.164435 0.000000 5.191530 6.439835 5.439665 0.000000 3.646131 2.486335 3.235715 4.708541 0.000000 4.276195 3.564572 2.440270 3.807781 1.614918 0.000000 2.418076 3.678791 4.956257 2.918632 2.665354 2.559695 0.000000 3.816843 4.228349 3.754697 2.436146 2.604411 1.562686 1.575571 0.000000 1.473998 2.453251 5.263020 4.385294 2.609088 2.902234 1.551200 2.547998 0.000000 2.460178 1.256120 4.453366 5.192986 1.551416 2.495387 2.499327 3.004360 1.554020 0.000000 3.512798 3.348569 4.227071 4.274826 1.531436 2.572520 2.427719 2.860827 2.909176 2.388121 0.000000 2.904913 3.857942 5.030318 3.394352 2.455075 2.961798 1.523450 2.476610 2.489866 2.764620 1.361369 0.000000 4.871184 2.864998 3.040732 6.060056 1.533347 2.647043 4.197462 3.988983 3.962150 2.558025 2.569962 3.801435 0.000000 5.738676 4.807230 1.267871 4.212368 2.586464 1.529035 3.848856 2.615067 4.411554 3.856232 3.325297 3.927630 2.969407 0.000000 4.927319 5.616258 4.189132 1.267484 3.653919 2.642583 2.509566 1.539309 3.883406 4.365340 3.433376 2.898289 4.911634 2.950335 0.000000 2.456793 3.101441 5.645766 4.897442 3.654324 3.451762 2.615147 3.058486 1.545120 2.546177 4.312483 3.907243 4.858198 4.939631 4.480098 0.000000 6.396215 5.960521 2.383810 3.629059 3.552701 2.595502 4.207017 2.982706 5.186012 4.886273 3.703791 4.072813 4.066155 1.484071 2.495832 5.844654 0.000000 6.077031 6.282175 3.615086 2.385018 3.966751 2.982239 3.710447 2.612456 4.987953 5.083260 3.754686 3.656111 4.864282 2.497728 1.481576 5.669975 1.367711 0.000000 4.485050 3.406807 2.546786 4.544457 2.185209 1.107037 3.150580 2.199861 3.038223 2.575577 3.461081 3.839586 2.924100 2.105514 3.463335 3.123001 3.399513 3.880038 0.000000 2.641355 4.563736 5.878210 2.635254 3.765432 3.515886 1.100537 2.207498 2.194665 3.470937 3.376512 2.198723 5.297121 4.722560 2.732669 2.913080 4.882924 4.120493 4.039250 0.000000 4.131698 4.628430 4.172684 2.705959 3.423170 2.191333 2.196196 1.107177 2.827413 3.513371 3.898588 3.440824 4.737722 3.194524 2.120009 2.742432 3.648126 3.262902 2.323009 2.492618 0.000000 4.322351 3.946706 4.623284 5.045068 2.277471 3.445226 3.474199 3.875766 3.919513 3.223500 1.095073 2.178266 2.727491 3.866877 4.225613 5.354792 4.092801 4.260494 4.337835 4.346094 4.942555 0.000000 3.372004 4.764689 5.950757 3.525306 3.493035 3.989283 2.291780 3.322879 3.333847 3.762801 2.171167 1.092841 4.732397 4.811169 3.354710 4.733597 4.692975 4.069024 4.903790 2.522384 4.237590 2.595078 0.000000 4.817745 2.612985 4.124227 6.807996 2.167972 3.580158 4.654479 4.769537 4.203284 2.706263 2.872913 4.110950 1.103377 4.054296 5.739341 5.194370 5.076422 5.784896 3.813444 5.726785 5.530757 2.811053 4.942931 0.000000 5.696390 3.938043 2.791625 6.138665 2.189543 3.021322 4.717485 4.346003 4.785864 3.514037 2.800699 4.105500 1.103228 2.812182 4.956020 5.751671 3.646280 4.588213 3.500813 5.791142 5.188862 2.658377 4.918867 1.793908 0.000000 5.374567 3.035786 2.748945 6.545108 2.194197 2.819058 4.737774 4.312638 4.329939 2.921969 3.525201 4.636499 1.102634 3.047081 5.354287 4.900321 4.371916 5.302737 2.691264 5.825258 4.853540 3.809997 5.639987 1.783302 1.780635 0.000000 2.687037 2.860370 6.212207 5.991206 4.136026 4.189694 3.548462 4.065558 2.175776 2.780903 4.910444 4.663419 5.112575 5.664178 5.532882 1.104596 6.709255 6.658042 3.708707 3.888044 3.786302 5.872730 5.488028 5.275833 6.114569 5.049691 0.000000 3.443320 3.462735 4.946701 4.779898 3.604167 2.993687 2.944998 2.780523 2.227608 2.833686 4.514882 4.270261 4.704585 4.349008 4.221202 1.104662 5.336008 5.286659 2.419814 3.354311 2.232885 5.570941 5.194405 5.231609 5.536812 4.564057 1.781842 0.000000 2.694372 4.100576 6.454524 4.751241 4.531352 4.195889 2.854924 3.416093 2.173206 3.499712 4.953218 4.267215 5.844843 5.640763 4.620455 1.103850 6.359081 5.964459 3.972240 2.716981 2.932509 6.011321 4.915307 6.191854 6.680350 5.948256 1.793914 1.795912 0.000000 0.994697 2.471292 6.910140 6.116442 3.894865 4.716043 3.261087 4.525728 2.010705 2.500158 3.959466 3.635274 4.884933 6.180109 5.750970 2.738020 6.992398 6.823072 4.778817 3.605823 4.810756 4.665857 4.152907 4.656062 5.808231 5.307708 2.560979 3.726714 3.147008 0.000000 7.420144 6.796452 2.603769 4.534782 4.369601 3.555510 5.275111 4.078545 6.227851 5.798021 4.500108 5.003563 4.579329 2.195410 3.501534 6.897039 1.097054 2.158230 4.270258 5.953159 4.708717 4.681302 5.549103 5.574360 3.936110 4.836429 7.725359 6.350414 7.441986 7.982071 0.000000 6.898078 7.304848 4.522241 2.596921 4.976436 4.076154 4.527898 3.577982 5.915667 6.095839 4.563548 4.355221 5.834687 3.504821 2.192528 6.621310 2.159682 1.097021 4.971464 4.764817 4.158184 4.933359 4.532654 6.719536 5.451846 6.322180 7.641637 6.276012 6.811640 7.697859 2.528122 0.000000 0.6456148 0.4440856 0.3287346 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= 204 205 205 205 205 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 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= 8750 LenP2D= 29975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.65D-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= 203 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -841.276404677208 -841.393485297777 -0.117080620569 -841.499665172627 -0.106179874850 -840.832126610763 0.667538561864 -841.590216739750 -0.758090128988 -841.638028743716 -0.047812003966 -841.645686185201 -0.007657441485 -841.645951019642 -0.000264834442 -841.645962269555 -0.000011249913 -841.645968121804 -0.000005852249 -841.645928501278 0.000039620526 -841.645929189205 -0.000000687926 -841.645928938653 0.000000250552 -841.645929333656 -0.000000395003 -841.645929349966 -0.000000016310 -841.645929351138 -0.000000001171 -841.645929351320 -0.000000000182 -841.645929351383 -0.000000000063 -841.645929351371 0.000000000012 -841.645929351 19 8.387098946412e+02 -4.783521087636e+03 1.694136772653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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. -1.13553919e-01 -2.05665607e-01 5.37248715e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016778046 -0.012035208 0.018744962 -0.061090086 0.047491206 -0.014119078 0.023908971 0.072285470 -0.029603612 0.013597043 -0.077861364 -0.019786334 -0.004919435 0.008530080 0.005061569 -0.002090212 -0.002657015 -0.016597754 -0.006078157 -0.003345025 -0.001613360 0.001116457 -0.003940149 -0.014958788 0.013041062 0.003787392 -0.004998711 0.064302180 -0.049509732 0.012055773 -0.001194188 0.011375754 -0.003629386 -0.002430099 -0.018654329 -0.002572073 -0.003246078 0.010970341 0.000027250 -0.019046189 -0.063952463 0.023298098 -0.009988017 0.069315281 0.016119757 -0.002463629 -0.003634228 -0.010193981 -0.001970427 0.032431618 0.003268297 -0.003063321 -0.032146226 0.004700563 0.003547126 0.000318021 0.008744141 0.000004576 0.006226999 -0.001285273 0.004420685 -0.000362710 0.010848196 0.000951418 0.003615533 0.009237716 0.001761540 -0.002465490 0.008870156 -0.002678062 -0.001100167 0.002000050 0.004298031 0.000021470 0.002338180 0.000312703 0.000350115 -0.002885886 -0.003105998 0.004038262 0.000842958 0.002471800 0.002023093 -0.004040957 0.001036460 -0.003758305 0.002358726 -0.004102814 0.003047249 -0.001394206 0.004993373 0.000280955 -0.000553270 0.004481332 -0.000686428 -0.000283723 0.077861364 0.020820267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.668653527574 -841.668679119933 -0.000025592359 -841.668677074343 0.000002045590 -841.668679634047 -0.000002559704 -841.668679696889 -0.000000062842 -841.668679715031 -0.000000018142 -841.668679721900 -0.000000006869 -841.668679722020 -0.000000000120 -841.668679722068 -0.000000000047 -841.668679722080 -0.000000000012 -841.668679722 10 8.376626173355e+02 -4.748025494750e+03 1.677009824087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784594 -18.780233 -18.779987 -18.772913 -10.015313 -10.014898 -10.007717 -9.985258 -9.957179 -9.956392 -9.956230 -9.950151 -9.947854 -9.935890 -9.925643 -9.924619 -9.907998 -9.894661 -0.984076 -0.974874 -0.972979 -0.940249 -0.825076 -0.773721 -0.736980 -0.714431 -0.701553 -0.653393 -0.632458 -0.626171 -0.590623 -0.560358 -0.533912 -0.530826 -0.488331 -0.476915 -0.470674 -0.459778 -0.443335 -0.429826 -0.423399 -0.419147 -0.404060 -0.394835 -0.391839 -0.380926 -0.377666 -0.375010 -0.369338 -0.363705 -0.362428 -0.349432 -0.343574 -0.336241 -0.335609 -0.330527 -0.312059 -0.299488 -0.289652 -0.281608 -0.253413 -0.244444 -0.229305 -0.224868 -0.210640 -0.148793 -0.096145 -0.074772 -0.045272 0.003172 0.040780 0.064810 0.077817 0.084120 0.093198 0.096571 0.101690 0.104924 0.112846 0.117840 0.123158 0.129720 0.133861 0.142517 0.146438 0.148687 0.160025 0.164669 0.169787 0.179987 0.186642 0.191499 0.201923 0.208550 0.210045 0.219770 0.229375 0.233712 0.245826 0.251480 0.260886 0.267155 0.278059 0.282823 0.285944 0.296606 0.304468 0.318036 0.321016 0.331715 0.346773 0.352905 0.356008 0.358734 0.367550 0.383582 0.392721 0.398113 0.402343 0.410945 0.415496 0.423169 0.431821 0.447460 0.458015 0.463679 0.471680 0.478831 0.481879 0.484723 0.499822 0.514351 0.528745 0.529388 0.535903 0.541192 0.569138 0.582304 0.595322 0.610418 0.633176 0.639122 0.656844 0.667555 0.686427 0.696390 0.720602 0.741590 0.755357 0.778192 0.781391 0.811104 0.815683 0.830824 0.848783 0.856343 0.875184 0.901240 0.908837 0.918305 0.924858 0.937620 0.960401 0.972809 0.980600 0.991326 1.002428 1.031946 1.064611 1.074803 1.104470 1.107124 1.122138 1.142646 1.148474 1.151477 1.166014 1.206835 1.225798 1.242044 1.287953 1.324206 1.353448 1.363157 1.452441 1.621021 1.687844 1.714174 1.724686 1.778833 22.306766 22.419781 22.480580 22.527212 22.538687 22.577921 22.597090 22.626847 22.633910 22.655341 22.663474 22.684377 22.707922 22.740151 41.530199 41.535632 41.543373 41.557530 29.116526 29.116552 29.116669 29.117579 15.955392 15.955299 15.953889 15.958821 15.952986 15.957295 15.954242 15.956251 15.956117 15.956288 15.954242 15.955653 15.955312 15.955546 2.560579 2.597638 2.633347 2.578674 1.437161 1.617234 1.519194 1.548820 1.614501 1.732929 1.533200 1.468773 1.461658 1.569894 1.451051 1.518784 1.332751 1.400165 1.366465 1.381494 1.369696 1.544013 1.401683 1.401162 1.553296 1.371377 1.715067 2.035340 1.645259 1.480474 1.457384 1.364602 1.453808 1.387242 1.563795 1.444003 1.464217 1.495165 1.662386 1.914215 1.774207 1.630469 1.657807 2.025337 2.388574 2.279599 2.182161 1.891610 2.085770 1.993511 1.515991 1.799757 1.534662 1.309995 1.443051 1.397358 1.431126 1.329569 1.532289 1.443439 1.650521 1.466969 1.360927 1.457397 1.579915 1.379454 1.334224 1.140104 1.619351 1.248414 1.431765 1.442460 1.373014 1.382413 1.481269 1.872229 1.557937 1.652725 1.788268 1.346675 1.767282 1.649113 1.838722 1.645425 2.009740 1.592639 1.408846 1.848430 1.712700 1.969001 1.776242 1.815749 2.104551 2.216107 2.263636 1.949273 1.925375 2.270390 1.957491 1.891803 1.980417 1.837076 1.986570 1.848952 2.070789 2.162470 2.670285 2.306738 2.068831 2.357055 2.460069 2.066531 2.229918 2.627207 2.130770 2.144309 1.984463 2.022713 2.189221 2.148698 2.058576 2.297925 2.142441 2.397617 2.296457 2.321038 2.319491 2.432506 2.283299 2.333859 2.389975 2.492816 2.504290 2.671768 2.526892 2.703403 2.808668 2.771364 2.774958 2.808036 2.878417 2.849953 2.910998 2.809297 2.912002 2.872754 2.676519 2.842767 2.872596 2.883104 3.006929 2.916988 2.707168 2.722859 2.763429 2.879277 2.786134 2.888415 2.848783 2.927686 2.887526 2.916291 2.934913 2.760027 2.882794 2.957762 3.241804 3.823006 5.174873 5.126565 4.912737 5.203871 57.417028 57.403777 57.411945 57.387900 57.408377 57.401914 57.409782 57.395164 57.403742 57.395185 57.389136 57.388520 57.390839 57.404345 105.843319 105.842105 105.843026 105.840997 8.376626173355D+02 PT3669.700S 2018-01-26T12:52:30.000+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 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.431229 -0.131500 -0.138042 -0.137698 0.190780 -0.327520 -0.272435 -0.278963 0.146789 0.080994 -0.237741 -0.211613 -0.821616 0.072217 0.042647 -0.772992 -0.228381 -0.222299 0.291299 0.293186 0.274749 0.256911 0.247134 0.244638 0.226237 0.243783 0.242333 0.227554 0.251083 0.357589 0.261704 0.260403 0.00000 -10.01490 -10.00772 -9.98526 -9.95718 -9.95639 -9.95623 -9.95015 -9.94785 -9.93589 -9.92564 -9.92462 -9.90800 -9.89466 -0.98408 -0.97487 -0.97298 -0.94025 -0.82508 -0.77372 -0.73698 -0.71443 -0.70155 -0.65339 -0.63246 -0.62617 -0.59062 -0.56036 -0.53391 -0.53083 -0.48833 -0.47692 -0.47067 -0.45978 -0.44333 -0.42983 -0.42340 -0.41915 -0.40406 -0.39484 -0.39184 -0.38093 -0.37767 -0.37501 -0.36934 -0.36370 -0.36243 -0.34943 -0.34357 -0.33624 -0.33561 -0.33053 -0.31206 -0.29949 -0.28965 -0.28161 -0.25341 -0.24444 -0.22931 -0.22487 -0.21064 -0.14879 -0.09614 -0.07477 -0.04527 0.00317 0.04078 0.06481 0.07782 0.08412 0.09320 0.09657 0.10169 0.10492 0.11285 0.11784 0.12316 0.12972 0.13386 0.14252 0.14644 0.14869 0.16003 0.16467 0.16979 0.17999 0.18664 0.19150 0.20192 0.20855 0.21004 0.21977 0.22938 0.23371 0.24583 0.25148 0.26089 0.26716 0.27806 0.28282 0.28594 0.29661 0.30447 0.31804 0.32102 0.33171 0.34677 0.35290 0.35601 0.35873 0.36755 0.38358 0.39272 0.39811 0.40234 0.41094 0.41550 0.42317 0.43182 0.44746 0.45802 0.46368 0.47168 0.47883 0.48188 0.48472 0.49982 0.51435 0.52874 0.52939 0.53590 0.54119 0.56914 0.58230 0.59532 0.61042 0.63318 0.63912 0.65684 0.66755 0.68643 0.69639 0.72060 0.74159 0.75536 0.77819 0.78139 0.81110 0.81568 0.83082 0.84878 0.85634 0.87518 0.90124 0.90884 0.91831 0.92486 0.93762 0.96040 0.97281 0.98060 0.99133 1.00243 1.03195 1.06461 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13237 0.85939 0.94570 0.93415 0.99398 1.18366 1.25284 0.23632 0.43512 0.46912 1.13255 0.85911 0.97853 0.86438 1.14121 1.23426 0.98959 0.27492 0.35338 0.35286 1.13256 0.85908 0.97888 0.87665 1.30568 1.03701 1.01192 0.41279 0.23246 0.33718 1.13256 0.85909 0.97958 0.86905 1.29185 1.06074 1.00343 0.42605 0.21251 0.35352 1.17437 0.81378 0.72372 0.58549 0.83088 0.90054 0.84674 0.07156 -0.05387 -0.06984 1.17434 0.81390 0.71938 0.63803 0.85936 0.86203 0.89736 0.08606 0.09856 0.15284 1.17431 0.81397 0.72361 0.64290 0.83489 0.94198 0.85297 0.02968 0.23944 0.01243 1.17431 0.81395 0.71862 0.63645 0.85938 0.85831 0.91034 0.07150 0.03137 0.21596 1.17446 0.81379 0.73734 0.52151 0.79602 0.85951 0.85272 0.04329 0.03457 0.02581 1.17471 0.81359 0.79298 0.35611 0.87657 0.89939 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32 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.442645 -0.180781 -0.184209 -0.188385 0.176633 -0.301876 -0.266187 -0.290198 0.140963 0.087139 -0.228466 -0.210081 -0.795383 0.094198 0.141809 -0.732045 -0.240571 -0.265504 0.281785 0.309603 0.291269 0.250064 0.247550 0.245090 0.220727 0.246277 0.240244 0.215980 0.248396 0.358539 0.265164 0.264901 0.00000 4.78900178e-01 -3.80838611e-02 1.48931514e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2172 -0.0968 0.3785 1.2784 -105.6477 -123.9062 -99.6328 2.1147 6.8467 7.4298 4.0812 -14.1773 10.0961 2.1147 6.8467 7.4298 47.3032 16.1403 8.3781 -15.8554 -10.7617 9.7359 -0.4827 -6.5246 14.0767 2.3995 -2205.5883 -1734.4068 -612.8018 2.1306 39.3284 -1.1114 47.1608 -17.4234 6.6675 -801.4555 -519.7268 -361.0045 41.8986 23.6624 -23.5316 0 -841.6686797 6.446E-9 5.013E-5 3.0342874,-10.5404787,7.5061913,1.5722002,5.0903702,5.5238558 C01 [X(C14H14O4)] 0.4789002 -0.0380839 0.1489315 @ -0.000042384 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0.000017415 0.000023287 -0.000016047 -0.000002196 0.000008259 -0.000033464 -0.000005064 -0.000011407 -0.000002789 -0.000003891 0.000006428 0.000002127 -0.000019103 -0.000012816 0.000014741 232.1473999999999 AuxInfo=1/0/N:13,16,18,17,12,11,7,15,14,8,6,10,5,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.3,15.1,16.1,17.1/rA:32OO1O1O1CCCCCC3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s1s7;s2s5s9;s5;s7s11;s5;s3s6;s4s8;s9;s14;s15s17;s6;s7;s8;s11;s12;s13;s13;s13;s16;s16;s16;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000248999 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:13,16,18,17,12,11,7,15,14,8,6,10,5,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.3,15.1,16.1,17.1/rA:32OO1O1O1CCCCCC3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s1s7;s2s5s9;s5;s7s11;s5;s3s6;s4s8;s9;s14;s15s17;s6;s7;s8;s11;s12;s13;s13;s13;s16;s16;s16;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4519.inp" -scrdir="/scratch/" chk=000248999-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 000248999 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000338 0.000091 0.015316 0.003164 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.952000e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1391.6843876119 208 488 208 65 65 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 0 232.1473999999999 AuxInfo=1/0/N:13,16,18,17,12,11,7,15,14,8,6,10,5,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.3,15.1,16.1,17.1/rA:32OO1O1O1CCCCCC3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s1s7;s2s5s9;s5;s7s11;s5;s3s6;s4s8;s9;s14;s15s17;s6;s7;s8;s11;s12;s13;s13;s13;s16;s16;s16;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.899303 0.000000 6.609399 5.164435 0.000000 5.191530 6.439835 5.439665 0.000000 3.646131 2.486335 3.235715 4.708541 0.000000 4.276196 3.564572 2.440270 3.807781 1.614919 0.000000 2.418076 3.678791 4.956257 2.918632 2.665355 2.559695 0.000000 3.816843 4.228349 3.754697 2.436146 2.604411 1.562686 1.575570 0.000000 1.473998 2.453250 5.263020 4.385294 2.609088 2.902234 1.551200 2.547998 0.000000 2.460178 1.256119 4.453367 5.192986 1.551417 2.495387 2.499327 3.004360 1.554019 0.000000 3.512798 3.348569 4.227071 4.274826 1.531436 2.572520 2.427719 2.860826 2.909175 2.388121 0.000000 2.904914 3.857942 5.030318 3.394352 2.455075 2.961797 1.523451 2.476610 2.489866 2.764620 1.361368 0.000000 4.871184 2.864998 3.040732 6.060056 1.533346 2.647043 4.197462 3.988982 3.962149 2.558025 2.569962 3.801434 0.000000 5.738676 4.807230 1.267871 4.212368 2.586464 1.529034 3.848855 2.615067 4.411553 3.856232 3.325296 3.927629 2.969407 0.000000 4.927320 5.616258 4.189132 1.267484 3.653919 2.642583 2.509566 1.539309 3.883406 4.365340 3.433376 2.898289 4.911634 2.950335 0.000000 2.456793 3.101441 5.645765 4.897442 3.654324 3.451762 2.615147 3.058486 1.545120 2.546177 4.312482 3.907243 4.858197 4.939631 4.480098 0.000000 6.396216 5.960521 2.383810 3.629060 3.552701 2.595502 4.207018 2.982706 5.186013 4.886273 3.703791 4.072813 4.066156 1.484071 2.495833 5.844654 0.000000 6.077031 6.282174 3.615085 2.385018 3.966751 2.982239 3.710447 2.612456 4.987952 5.083260 3.754685 3.656110 4.864282 2.497728 1.481576 5.669975 1.367711 0.000000 4.485050 3.406806 2.546786 4.544457 2.185209 1.107038 3.150580 2.199861 3.038223 2.575577 3.461081 3.839586 2.924100 2.105515 3.463335 3.123000 3.399514 3.880038 0.000000 2.641356 4.563735 5.878210 2.635253 3.765432 3.515885 1.100537 2.207497 2.194665 3.470937 3.376511 2.198723 5.297121 4.722559 2.732669 2.913080 4.882924 4.120492 4.039250 0.000000 4.131699 4.628430 4.172684 2.705959 3.423170 2.191333 2.196196 1.107177 2.827413 3.513371 3.898587 3.440824 4.737721 3.194523 2.120008 2.742432 3.648126 3.262901 2.323008 2.492618 0.000000 4.322351 3.946706 4.623284 5.045068 2.277471 3.445226 3.474200 3.875766 3.919512 3.223500 1.095073 2.178265 2.727491 3.866877 4.225613 5.354792 4.092802 4.260493 4.337835 4.346093 4.942555 0.000000 3.372005 4.764688 5.950756 3.525306 3.493035 3.989283 2.291781 3.322878 3.333846 3.762801 2.171167 1.092841 4.732397 4.811169 3.354710 4.733597 4.692975 4.069023 4.903789 2.522384 4.237590 2.595077 0.000000 4.817746 2.612985 4.124228 6.807997 2.167972 3.580159 4.654479 4.769538 4.203285 2.706263 2.872914 4.110950 1.103378 4.054297 5.739342 5.194370 5.076423 5.784897 3.813445 5.726786 5.530758 2.811054 4.942931 0.000000 5.696391 3.938043 2.791625 6.138666 2.189543 3.021322 4.717486 4.346003 4.785864 3.514037 2.800699 4.105499 1.103229 2.812183 4.956020 5.751672 3.646280 4.588213 3.500814 5.791143 5.188862 2.658378 4.918867 1.793909 0.000000 5.374567 3.035787 2.748945 6.545108 2.194197 2.819058 4.737775 4.312638 4.329939 2.921970 3.525202 4.636499 1.102635 3.047081 5.354288 4.900322 4.371915 5.302737 2.691264 5.825258 4.853540 3.809997 5.639987 1.783303 1.780634 0.000000 2.687037 2.860371 6.212208 5.991207 4.136027 4.189694 3.548462 4.065559 2.175777 2.780903 4.910444 4.663420 5.112575 5.664178 5.532882 1.104597 6.709256 6.658042 3.708707 3.888044 3.786303 5.872730 5.488028 5.275834 6.114570 5.049692 0.000000 3.443321 3.462735 4.946701 4.779898 3.604168 2.993687 2.944998 2.780523 2.227608 2.833686 4.514881 4.270261 4.704585 4.349007 4.221201 1.104662 5.336008 5.286659 2.419813 3.354311 2.232885 5.570941 5.194405 5.231609 5.536812 4.564057 1.781843 0.000000 2.694372 4.100575 6.454524 4.751241 4.531352 4.195890 2.854924 3.416093 2.173207 3.499712 4.953218 4.267216 5.844843 5.640763 4.620456 1.103850 6.359082 5.964459 3.972239 2.716982 2.932510 6.011321 4.915307 6.191854 6.680350 5.948256 1.793914 1.795912 0.000000 0.994697 2.471292 6.910140 6.116442 3.894865 4.716043 3.261087 4.525728 2.010705 2.500157 3.959465 3.635274 4.884932 6.180108 5.750970 2.738021 6.992398 6.823071 4.778817 3.605823 4.810756 4.665857 4.152906 4.656062 5.808231 5.307709 2.560980 3.726714 3.147008 0.000000 7.420145 6.796452 2.603769 4.534783 4.369601 3.555509 5.275112 4.078545 6.227851 5.798021 4.500108 5.003563 4.579329 2.195410 3.501535 6.897038 1.097054 2.158230 4.270258 5.953159 4.708716 4.681303 5.549104 5.574360 3.936111 4.836429 7.725359 6.350413 7.441986 7.982071 0.000000 6.898079 7.304847 4.522241 2.596922 4.976436 4.076153 4.527898 3.577982 5.915667 6.095839 4.563548 4.355221 5.834687 3.504821 2.192528 6.621310 2.159682 1.097021 4.971465 4.764817 4.158183 4.933360 4.532654 6.719536 5.451846 6.322180 7.641637 6.276012 6.811640 7.697859 2.528122 0.000000 C14H14O4 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 0 232.1473999999999 AuxInfo=1/0/N:13,16,18,17,12,11,7,15,14,8,6,10,5,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.3,15.1,16.1,17.1/rA:32OO1O1O1CCCCCC3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s1s7;s2s5s9;s5;s7s11;s5;s3s6;s4s8;s9;s14;s15s17;s6;s7;s8;s11;s12;s13;s13;s13;s16;s16;s16;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6456148 0.4440856 0.3287346 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= 8750 LenP2D= 29975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.65D-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= 204 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -841.302249450015 -841.403827296616 -0.101577846601 -841.489621486222 -0.085794189606 -840.899187182630 0.590434303592 -841.630158149699 -0.730970967069 -841.664085801937 -0.033927652238 -841.667845935398 -0.003760133461 -841.668638646633 -0.000792711235 -841.668650019766 -0.000011373133 -841.668664591432 -0.000014571667 -841.668637137279 0.000027454153 -841.668637508084 -0.000000370804 -841.668637513484 -0.000000005400 -841.668637911887 -0.000000398403 -841.668637961646 -0.000000049759 -841.668637963163 -0.000000001517 -841.668637963368 -0.000000000205 -841.668637963453 -0.000000000085 -841.668637963499 -0.000000000045 -841.668637963 19 8.376628310248e+02 -4.748025738004e+03 1.677009881404e+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= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811775. 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= 9.39D-15 1.01D-09 XBig12= 5.17D+02 1.69D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 2.25D+02 2.22D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 9.25D-01 7.29D-02. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 1.36D-03 4.02D-03. 74 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 2.41D-07 4.06D-05. 8 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 1.69D-11 2.83D-07. 3 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 3.16D-15 4.05D-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 151.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.212 1.255 172.668 5.087 -6.218 116.399 275.703 10.208 435.258 2.889 -44.680 210.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2676.800S 2018-01-26T13:03:58.000+01:00 -18.78460 -18.78023 -18.77999 -18.77292 -10.01531 -10.01490 -10.00772 -9.98526 -9.95718 -9.95639 -9.95623 -9.95014 -9.94784 -9.93589 -9.92564 -9.92462 -9.90800 -9.89466 -0.98408 -0.97487 -0.97298 -0.94025 -0.82507 -0.77372 -0.73698 -0.71443 -0.70155 -0.65339 -0.63246 -0.62617 -0.59062 -0.56036 -0.53391 -0.53083 -0.48833 -0.47691 -0.47067 -0.45978 -0.44333 -0.42983 -0.42340 -0.41915 -0.40406 -0.39484 -0.39184 -0.38092 -0.37767 -0.37501 -0.36934 -0.36370 -0.36243 -0.34943 -0.34357 -0.33624 -0.33561 -0.33053 -0.31206 -0.29949 -0.28965 -0.28160 -0.25341 -0.24445 -0.22930 -0.22487 -0.21064 -0.14879 -0.09615 -0.07477 -0.04528 0.00317 0.04078 0.06482 0.07784 0.08413 0.09320 0.09657 0.10170 0.10493 0.11287 0.11784 0.12316 0.12972 0.13386 0.14251 0.14644 0.14869 0.16003 0.16468 0.16979 0.18000 0.18665 0.19151 0.20193 0.20856 0.21006 0.21977 0.22937 0.23372 0.24585 0.25147 0.26088 0.26714 0.27806 0.28283 0.28595 0.29661 0.30445 0.31804 0.32102 0.33172 0.34678 0.35291 0.35601 0.35874 0.36756 0.38359 0.39272 0.39814 0.40234 0.41095 0.41550 0.42316 0.43183 0.44748 0.45802 0.46371 0.47168 0.47884 0.48189 0.48473 0.49983 0.51436 0.52875 0.52941 0.53590 0.54119 0.56915 0.58228 0.59535 0.61042 0.63317 0.63913 0.65686 0.66757 0.68644 0.69640 0.72061 0.74159 0.75536 0.77821 0.78138 0.81110 0.81570 0.83084 0.84880 0.85635 0.87519 0.90125 0.90884 0.91830 0.92486 0.93762 0.96041 0.97281 0.98060 0.99133 1.00244 1.03195 1.06462 1.07482 1.10447 1.10712 1.12214 1.14265 1.14849 1.15148 1.16602 1.20684 1.22580 1.24204 1.28795 1.32420 1.35345 1.36316 1.45244 1.62102 1.68785 1.71419 1.72469 1.77881 22.30677 22.41978 22.48058 22.52722 22.53869 22.57792 22.59709 22.62685 22.63392 22.65534 22.66348 22.68438 22.70792 22.74015 41.53020 41.53563 41.54337 41.55753 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.442608 -0.180769 -0.184264 -0.188392 0.176705 -0.301654 -0.266132 -0.290051 0.140707 0.087182 -0.228619 -0.210024 -0.795356 0.094267 0.141751 -0.732000 -0.240642 -0.265465 0.281704 0.309599 0.291166 0.250124 0.247520 0.245092 0.220706 0.246245 0.240244 0.215958 0.248379 0.358548 0.265200 0.264880 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 C C C C C C C C C C C C C C -0.084059 -0.180769 -0.184264 -0.188392 0.176705 -0.019950 0.043467 0.001115 0.140707 0.087182 0.021505 0.037496 -0.083313 0.094267 0.141751 -0.027420 0.024558 -0.000585 0.00000 4.78079297e-01 -7.14178207e-02 1.38993922e-01 1.64211518e+02 1.25524969e+00 1.72667534e+02 5.08695542e+00 -6.21829602e+00 1.16398559e+02 -1.6976 -0.0009 -0.0005 0.0004 6.0921 15.7958 48.9320 64.6406 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