Gaussian 09 GINC-KIMIK2109 CBGUSER 000110636 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:11,12,10,14,8,7,5,9,4,13,3,6,2,1/E:(1,2)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3;s4s7;s3;s4;s9;s9;s1s2;s13;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2724.inp" -scrdir="/scratch/" chk=000110636.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 6 13 13 5 7 9 15 6 8 10 16 6 17 18 19 8 20 21 22 23 11 12 24 25 26 27 28 29 30 31 32 33 14 34 35 36 1.4256 1.366 1.2236 1.5318 1.5332 1.5275 1.0997 1.5375 1.5342 1.5311 1.0989 1.5304 1.0923 1.0986 1.0988 1.5271 1.0947 1.0973 1.0967 1.0977 1.5269 1.527 1.0982 1.0947 1.0953 1.0953 1.0953 1.0962 1.0942 1.0954 1.096 1.094 1.4986 1.0929 1.093 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 7 7 9 6 6 6 8 8 10 3 3 3 6 6 17 1 1 1 4 4 5 3 3 3 8 8 20 4 4 4 7 7 22 3 3 3 11 11 12 4 4 4 25 25 26 9 9 9 28 28 29 9 9 9 31 31 32 1 1 2 13 13 13 34 34 35 1 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 7 9 15 9 15 15 8 10 16 10 16 16 6 17 18 17 18 18 4 5 19 5 19 19 8 20 21 20 21 21 7 22 23 22 23 23 11 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 14 14 34 35 36 35 36 36 115.6665 110.6369 110.7053 107.8348 110.6937 107.9473 108.9204 110.8346 111.3909 108.5202 110.283 108.748 106.9335 111.9307 109.6935 110.4379 109.0981 109.5428 105.9532 109.3272 108.8046 108.6247 111.595 108.7537 109.6861 111.6392 111.2758 110.1781 107.0842 109.3229 107.1879 111.8444 109.8679 109.864 109.1583 109.209 106.7606 110.565 110.5703 109.8522 110.6062 107.5511 107.601 111.1695 110.6909 111.233 107.5781 108.0349 107.9863 111.6826 110.5852 112.0432 107.4795 108.7966 105.992 111.591 110.6194 112.0227 107.5545 108.628 106.1781 126.1912 109.7501 124.0587 109.8342 109.7829 109.3671 110.6534 108.5875 108.5829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 7 7 7 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 7 7 7 15 15 15 8 8 8 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 8 8 8 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 20 20 20 21 21 21 3 3 3 12 12 12 24 24 24 3 3 3 11 11 11 24 24 24 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 4 5 19 2 14 6 17 18 6 17 18 6 17 18 8 20 21 8 20 21 8 20 21 11 12 24 11 12 24 11 12 24 1 5 19 1 5 19 1 5 19 7 22 23 7 22 23 7 22 23 25 26 27 25 26 27 25 26 27 1 4 19 1 4 19 1 4 19 4 22 23 4 22 23 4 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 179.3723 -58.5246 60.835 -29.9886 149.98 55.0363 176.2833 -67.2985 178.1309 -60.6221 55.7961 -62.8075 58.4396 174.8577 -55.1348 -174.7154 66.5367 -178.2361 62.1833 -56.5646 62.64 -56.9406 -175.6885 55.5202 178.3601 -63.0275 178.5819 -58.5782 60.0342 -62.8836 59.9563 178.5688 174.5442 54.1327 -66.9988 -62.2655 177.3229 56.1914 55.1934 -65.2182 173.6503 -54.5343 -175.9204 66.9133 -178.3614 60.2526 -56.9138 64.6796 -56.7065 -173.8728 60.3166 179.8187 -60.1241 -176.1788 -56.6767 63.3805 -58.0988 61.4033 -178.5395 -175.7497 -55.0323 65.5552 62.6601 -176.6225 -56.035 -52.9055 67.8119 -171.6006 55.5157 177.3106 -66.3091 177.5425 -60.6626 55.7177 -66.6488 55.1462 171.5264 50.2088 169.8528 -72.1404 -72.6102 47.0338 165.0406 170.1478 -70.2082 47.7987 -51.7399 -171.4413 70.3087 71.076 -48.6254 -166.8754 -171.7128 68.5858 -49.6642 60.7467 -61.1381 179.8226 -119.2839 118.8313 -0.208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40830 LenC2= 7767 LenP2D= 25789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.19D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00355 0.00402 0.00425 0.00511 0.00527 0.00577 0.00646 0.00828 0.01876 0.01987 0.02087 0.03554 0.03614 0.03784 0.03807 0.04148 0.04371 0.04458 0.04605 0.04733 0.04823 0.04908 0.05001 0.05119 0.05371 0.05436 0.05464 0.05506 0.05574 0.05626 0.05630 0.05776 0.06058 0.07040 0.07411 0.07439 0.08016 0.08229 0.08339 0.08417 0.09274 0.09699 0.12830 0.14526 0.15553 0.15908 0.15942 0.15991 0.16000 0.16000 0.16000 0.16002 0.16008 0.16012 0.16078 0.16091 0.16520 0.16882 0.17299 0.18543 0.20105 0.22218 0.24391 0.25628 0.26085 0.27261 0.27900 0.28537 0.29175 0.29344 0.29430 0.29525 0.30100 0.30726 0.31659 0.33399 0.33614 0.33802 0.33810 0.33868 0.33894 0.33952 0.33996 0.34060 0.34124 0.34143 0.34172 0.34203 0.34212 0.34238 0.34264 0.34299 0.34364 0.34420 0.34456 0.34534 0.34731 0.35887 0.43545 0.53099 0.91621 RFO step: Lambda=-1.43003897D-07. 1 2 3 0.00205204 0.00000383 0.00000000 0.00000341 0.00000035 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 R35 R36 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 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 2.84674 2.63880 2.36857 2.93695 2.93498 2.95327 2.10536 2.90611 2.93172 2.91440 2.09886 2.90714 2.08541 2.09674 2.09546 2.92119 2.08890 2.09970 2.09282 2.09921 2.92903 2.92891 2.10252 2.08549 2.08975 2.09265 2.09293 2.08991 2.08584 2.09328 2.08974 2.08614 2.86286 2.08555 2.08635 2.07776 2.04389 1.90436 1.95011 1.88569 1.96316 1.88469 1.87292 1.88278 1.95989 1.87731 1.95027 1.89027 1.90075 1.95321 1.92920 1.90696 1.89244 1.89828 1.88215 1.86786 1.89637 1.87302 1.97679 1.92964 1.91640 1.96094 1.92530 1.89855 1.90162 1.91012 1.86481 1.96937 1.90274 1.89985 1.92097 1.90886 1.85866 1.95935 1.95407 1.87296 1.90568 1.88480 1.88396 1.93865 1.93295 1.93508 1.88862 1.88629 1.88025 1.93217 1.92749 1.96498 1.87915 1.88246 1.87441 1.93153 1.92762 1.96311 1.87830 1.88469 1.87552 2.15797 1.92560 2.19961 1.92430 1.92051 1.91497 1.87236 1.91735 1.91394 2.64601 -1.49682 0.57438 -0.01125 3.13292 0.94063 3.05188 -1.16280 3.12254 -1.04941 1.01910 -1.10427 1.00697 3.07548 -0.93379 -3.05933 1.18380 -3.10807 1.04958 -0.99048 1.11175 -1.01379 -3.05385 0.98451 3.13525 -1.08374 3.13338 -0.99906 1.06513 -1.07952 1.07123 3.13542 3.06922 0.97980 -1.17944 -1.05733 3.13643 0.97718 1.03367 -1.05576 3.06818 -0.96363 -3.10355 1.15878 -3.12609 1.01718 -1.00368 1.06347 -1.07644 -3.09730 1.04412 -3.13988 -1.05356 -3.12065 -1.02146 1.06486 -1.03319 1.06600 -3.13086 -3.07949 -1.00645 1.16003 1.07128 -3.13886 -0.97238 -0.97102 1.10203 -3.01468 0.98167 3.11135 -1.13564 3.12063 -1.03287 1.00332 -1.12928 1.00040 3.03659 0.99403 3.07357 -1.11458 -1.18364 0.89589 2.99093 3.05529 -1.14836 0.94667 -1.01114 -3.08931 1.09859 1.16961 -0.90855 -3.00384 -3.06879 1.13623 -0.95905 0.98138 -1.08049 3.09536 -2.15757 2.06375 -0.04358 -0.00016 -0.00001 0.00002 -0.00002 0.00001 0.00007 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00005 0.00002 -0.00011 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00017 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00002 -0.00001 0.00008 0.00001 -0.00005 -0.00004 0.00002 0.00004 0.00003 -0.00003 -0.00002 -0.00004 0.00010 -0.00006 -0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00005 0.00001 -0.00005 -0.00002 0.00002 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0.00001 -0.00003 0.00001 -0.00029 0.00007 0.00022 0.00001 -0.00006 0.00007 -0.00012 0.00012 -0.00002 -0.00159 -0.00161 -0.00137 0.00010 0.00019 -0.00013 -0.00017 -0.00013 0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00000 0.00011 0.00000 0.00009 -0.00005 -0.00017 -0.00008 0.00004 -0.00008 0.00002 -0.00149 -0.00131 -0.00138 -0.00134 -0.00116 -0.00123 -0.00148 -0.00131 -0.00137 0.00011 -0.00001 0.00008 0.00012 0.00001 0.00010 0.00010 -0.00002 0.00007 0.00001 -0.00004 0.00001 0.00005 0.00000 0.00005 -0.00010 -0.00015 -0.00010 0.00012 0.00018 0.00006 0.00015 0.00021 0.00009 0.00028 0.00034 0.00022 0.00019 0.00010 -0.00011 0.00016 0.00007 -0.00014 0.00024 0.00015 -0.00006 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00004 0.00000 0.00000 0.00001 -0.00114 -0.00110 -0.00106 -0.00134 -0.00130 -0.00125 -0.00123 -0.00119 -0.00114 0.00061 0.00058 0.00052 0.00086 0.00083 0.00077 0.00070 0.00067 0.00061 -0.00215 -0.00198 -0.00195 -0.00206 -0.00188 -0.00186 -0.00057 -0.00002 -0.00001 -0.00014 0.00003 0.00008 0.00002 0.00013 -0.00010 0.00007 -0.00001 0.00003 -0.00008 0.00002 0.00007 -0.00001 -0.00006 0.00000 -0.00001 -0.00003 0.00001 0.00008 0.00000 -0.00001 -0.00006 -0.00002 0.00000 -0.00006 -0.00005 0.00001 -0.00006 -0.00006 0.00007 -0.00004 -0.00002 -0.00003 0.00026 0.00005 0.00007 -0.00004 0.00002 -0.00011 0.00000 0.00007 -0.00008 -0.00006 0.00003 0.00000 0.00005 0.00007 0.00009 0.00006 -0.00012 -0.00007 -0.00004 -0.00006 0.00014 0.00010 -0.00001 -0.00020 0.00005 0.00007 -0.00002 -0.00009 0.00004 -0.00002 0.00002 -0.00011 0.00005 0.00003 0.00004 0.00001 -0.00001 0.00012 0.00008 -0.00004 -0.00003 -0.00013 -0.00002 0.00000 -0.00004 -0.00003 0.00004 0.00004 0.00000 0.00000 -0.00002 -0.00013 0.00005 -0.00001 0.00013 -0.00011 0.00007 0.00002 0.00003 -0.00003 0.00002 -0.00018 0.00000 0.00018 -0.00001 -0.00008 0.00003 -0.00008 0.00015 -0.00002 -0.00338 -0.00335 -0.00317 0.00066 0.00034 -0.00021 -0.00025 -0.00021 -0.00010 -0.00014 -0.00010 -0.00008 -0.00013 -0.00009 0.00006 -0.00003 0.00001 -0.00009 -0.00017 -0.00013 -0.00002 -0.00011 -0.00007 -0.00186 -0.00174 -0.00174 -0.00172 -0.00161 -0.00160 -0.00185 -0.00174 -0.00173 0.00009 -0.00003 0.00007 0.00012 0.00000 0.00010 0.00009 -0.00003 0.00007 -0.00008 -0.00008 -0.00011 -0.00004 -0.00005 -0.00008 -0.00012 -0.00013 -0.00015 0.00012 0.00015 0.00009 0.00017 0.00020 0.00014 0.00022 0.00024 0.00019 0.00021 0.00022 -0.00001 0.00014 0.00015 -0.00008 0.00030 0.00030 0.00007 0.00005 0.00006 0.00008 0.00009 0.00010 0.00012 0.00013 0.00014 0.00016 -0.00089 -0.00085 -0.00078 -0.00106 -0.00102 -0.00096 -0.00095 -0.00091 -0.00085 0.00050 0.00048 0.00039 0.00069 0.00067 0.00059 0.00051 0.00049 0.00040 -0.00231 -0.00216 -0.00211 -0.00264 -0.00249 -0.00244 2.84617 2.63878 2.36856 2.93681 2.93502 2.95335 2.10538 2.90624 2.93163 2.91447 2.09885 2.90717 2.08533 2.09676 2.09553 2.92118 2.08883 2.09969 2.09281 2.09918 2.92904 2.92899 2.10251 2.08547 2.08970 2.09263 2.09293 2.08984 2.08579 2.09328 2.08968 2.08608 2.86292 2.08551 2.08633 2.07773 2.04415 1.90442 1.95018 1.88566 1.96318 1.88457 1.87292 1.88285 1.95981 1.87725 1.95030 1.89027 1.90080 1.95328 1.92929 1.90702 1.89232 1.89821 1.88210 1.86780 1.89650 1.87312 1.97677 1.92945 1.91645 1.96101 1.92528 1.89846 1.90167 1.91010 1.86483 1.96926 1.90279 1.89988 1.92101 1.90887 1.85865 1.95947 1.95416 1.87292 1.90565 1.88467 1.88394 1.93865 1.93291 1.93505 1.88866 1.88633 1.88024 1.93216 1.92746 1.96485 1.87919 1.88245 1.87454 1.93142 1.92770 1.96312 1.87833 1.88466 1.87554 2.15779 1.92560 2.19979 1.92429 1.92044 1.91501 1.87228 1.91750 1.91393 2.64263 -1.50018 0.57121 -0.01059 3.13326 0.94043 3.05163 -1.16301 3.12244 -1.04955 1.01900 -1.10435 1.00685 3.07539 -0.93374 -3.05936 1.18381 -3.10816 1.04941 -0.99061 1.11172 -1.01389 -3.05392 0.98265 3.13351 -1.08548 3.13166 -1.00067 1.06353 -1.08137 1.06949 3.13369 3.06932 0.97977 -1.17938 -1.05721 3.13643 0.97728 1.03376 -1.05579 3.06825 -0.96371 -3.10363 1.15867 -3.12613 1.01713 -1.00375 1.06335 -1.07657 -3.09746 1.04424 -3.13974 -1.05347 -3.12048 -1.02127 1.06500 -1.03297 1.06624 -3.13067 -3.07928 -1.00623 1.16002 1.07142 -3.13871 -0.97247 -0.97072 1.10233 -3.01461 0.98172 3.11141 -1.13557 3.12072 -1.03277 1.00344 -1.12915 1.00054 3.03675 0.99315 3.07272 -1.11537 -1.18470 0.89487 2.98997 3.05434 -1.14927 0.94583 -1.01064 -3.08883 1.09899 1.17031 -0.90788 -3.00325 -3.06828 1.13672 -0.95865 0.97906 -1.08265 3.09325 -2.16021 2.06127 -0.04603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000017 0.009450 0.002052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.319585e-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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 6 13 13 5 7 9 15 6 8 10 16 6 17 18 19 8 20 21 22 23 11 12 24 25 26 27 28 29 30 31 32 33 14 34 35 36 1.5064 1.3964 1.2534 1.5542 1.5531 1.5628 1.1141 1.5378 1.5514 1.5422 1.1107 1.5384 1.1036 1.1095 1.1089 1.5458 1.1054 1.1111 1.1075 1.1109 1.55 1.5499 1.1126 1.1036 1.1059 1.1074 1.1075 1.1059 1.1038 1.1077 1.1058 1.1039 1.515 1.1036 1.104 1.0995 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 5 7 7 9 6 6 6 8 8 10 3 3 3 6 6 17 1 1 1 4 4 5 3 3 3 8 8 20 4 4 4 7 7 22 3 3 3 11 11 12 4 4 4 25 25 26 9 9 9 28 28 29 9 9 9 31 31 32 1 1 2 13 13 13 34 34 35 1 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 7 9 15 9 15 15 8 10 16 10 16 16 6 17 18 17 18 18 4 5 19 5 19 19 8 20 21 20 21 21 7 22 23 22 23 23 11 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 14 14 34 35 36 35 36 36 117.1062 109.1119 111.7333 108.0423 112.4808 107.9847 107.3102 107.8755 112.2935 107.5621 111.742 108.3047 108.9051 111.9106 110.5351 109.2608 108.4287 108.7635 107.839 107.0203 108.6539 107.3163 113.2616 110.5605 109.8018 112.3538 110.3116 108.7786 108.9551 109.4418 106.8455 112.8365 109.0189 108.8536 110.0636 109.3694 106.4931 112.2626 111.9602 107.3128 109.1876 107.991 107.9428 111.0762 110.7499 110.8721 108.2098 108.0766 107.7303 110.7051 110.4369 112.5851 107.6671 107.8571 107.396 110.6686 110.4447 112.4778 107.6187 107.9849 107.4594 123.6425 110.329 126.0283 110.2542 110.0371 109.7198 107.2786 109.8561 109.6608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 6 6 7 7 7 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 7 7 7 15 15 15 8 8 8 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 8 8 8 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 20 20 20 21 21 21 3 3 3 12 12 12 24 24 24 3 3 3 11 11 11 24 24 24 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 6 6 6 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 4 5 19 2 14 6 17 18 6 17 18 6 17 18 8 20 21 8 20 21 8 20 21 11 12 24 11 12 24 11 12 24 1 5 19 1 5 19 1 5 19 7 22 23 7 22 23 7 22 23 25 26 27 25 26 27 25 26 27 1 4 19 1 4 19 1 4 19 4 22 23 4 22 23 4 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 151.6053 -85.7615 32.9094 -0.6445 179.503 53.8943 174.8596 -66.6236 178.9081 -60.1265 58.3903 -63.2701 57.6953 176.2121 -53.5025 -175.2866 67.8265 -178.0794 60.1365 -56.7504 63.6983 -58.0857 -174.9727 56.4081 179.6368 -62.0938 179.5295 -57.2419 61.0276 -61.8517 61.3769 179.6464 175.8536 56.1384 -67.5771 -60.5807 179.704 55.9885 59.2248 -60.4905 175.794 -55.2121 -177.8201 66.3932 -179.1118 58.2802 -57.5065 60.9323 -61.6757 -177.4624 59.8234 -179.9021 -60.3645 -178.8 -58.5255 61.012 -59.1972 61.0772 -179.3852 -176.442 -57.6655 66.4646 61.38 -179.8435 -55.7135 -55.6351 63.1414 -172.7285 56.2456 178.2674 -65.0675 178.7991 -59.1791 57.4859 -64.7031 57.3188 173.9838 56.954 176.1026 -63.8608 -67.8178 51.3308 171.3675 175.0551 -65.7963 54.2403 -57.9342 -177.0043 62.9448 67.0139 -52.0561 -172.1071 -175.8285 65.1015 -54.9495 56.2287 -61.9075 177.351 -123.6195 118.2443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13227 0.85936 0.94187 0.89516 1.09817 1.09482 1.27559 0.29390 0.23101 0.42255 1.13248 0.85920 0.97385 0.84668 1.11203 1.20895 1.07859 0.37804 0.37741 0.25375 1.17429 0.81405 0.72393 0.55247 0.86380 0.87162 0.90107 -0.00646 -0.00848 0.10684 1.17428 0.81408 0.72528 0.53384 0.87444 0.85461 0.90913 0.01052 0.02138 0.13712 1.17420 0.81407 0.71961 0.65639 0.87441 0.91290 0.91305 0.10149 0.19288 0.21138 1.17437 0.81396 0.74169 0.54808 0.73099 0.90880 0.93679 -0.01761 0.04226 0.14545 1.17423 0.81414 0.72147 0.63416 0.90422 0.87328 0.90708 0.16154 0.09510 0.21062 1.17425 0.81415 0.72185 0.62982 0.86296 0.90280 0.91247 0.08084 0.16566 0.20833 1.17429 0.81409 0.72539 0.53986 0.86514 0.86558 0.90430 0.02164 0.01186 0.12597 1.17421 0.81427 0.72504 0.70361 0.91171 0.90039 0.91471 0.20533 0.19400 0.21996 1.17422 0.81426 0.72543 0.69694 0.92510 0.88318 0.91725 0.22699 0.15916 0.23856 1.17422 0.81426 0.72587 0.69257 0.88434 0.92399 0.91618 0.16344 0.23084 0.23744 1.17457 0.81392 0.81073 0.20845 0.79966 0.79508 0.87338 0.09501 0.10036 0.07202 1.17414 0.81429 0.72952 0.69824 0.91755 0.93717 0.90790 0.19000 0.20711 0.19138 0.52078 0.25442 0.51945 0.26138 0.52077 0.21620 0.51598 0.26746 0.51850 0.24890 0.52183 0.25682 0.51854 0.27867 0.51908 0.27505 0.51806 0.27766 0.52239 0.26042 0.51383 0.24540 0.51537 0.26912 0.51530 0.27535 0.51479 0.26602 0.51550 0.27202 0.51827 0.25250 0.51519 0.27078 0.51553 0.27077 0.51815 0.25269 0.50772 0.24526 0.50861 0.24738 0.50892 0.24940 -1.0249 -1.0146 1.8978 2.3836 -86.5742 -88.9688 -88.7638 0.2775 4.6203 5.1888 1.5281 -0.8665 -0.6615 0.2775 4.6203 5.1888 44.5544 -5.7373 -0.9428 3.7077 7.8667 12.3095 1.2139 -4.6823 11.4451 11.5065 -2756.1358 -1620.8133 -272.2839 57.9023 6.0525 36.8722 -7.1773 -9.9454 -5.8086 -734.9827 -532.5782 -324.5707 24.9401 13.7893 0.0109 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 0 176.12719999999996 AuxInfo=1/0/N:11,12,10,14,8,7,5,9,4,13,3,6,2,1/E:(1,2)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3;s4s7;s3;s4;s9;s9;s1s2;s13;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336704 0.000000 3.871085 4.531434 0.000000 2.447557 4.191979 3.053743 0.000000 2.473556 3.347344 1.554168 2.569101 0.000000 1.506431 2.793097 2.562513 1.537847 1.538392 0.000000 4.307743 5.489642 1.553127 2.580292 2.531457 2.945270 0.000000 3.811107 5.149713 2.574489 1.551401 2.953799 2.497293 1.545825 0.000000 5.051873 5.544689 1.562803 4.495908 2.580027 3.951608 2.590516 3.969367 0.000000 2.943661 4.535447 4.478666 1.542236 3.939873 2.557909 3.946603 2.560844 5.980515 0.000000 5.339426 5.266022 2.584604 5.428068 3.046095 4.483423 3.970270 5.158745 1.549978 6.841916 0.000000 6.403509 6.829618 2.579963 5.440914 3.960798 5.142381 3.062780 4.509711 1.549912 6.854215 2.526612 0.000000 1.396391 1.253393 4.624618 3.694060 3.216156 2.477133 5.364834 4.932408 5.687419 3.986029 5.613699 7.069464 0.000000 2.390581 2.469782 5.982982 4.780426 4.485986 3.799142 6.648936 6.177638 6.945068 4.858020 6.807794 8.395483 1.514958 0.000000 4.197563 4.368404 1.114109 3.435260 2.174681 2.813600 2.173011 2.828372 2.172491 4.639665 2.811994 2.802317 4.731433 6.197132 0.000000 2.643773 4.749335 3.401927 1.110666 2.792402 2.151585 2.816499 2.173193 4.617469 2.173027 5.614897 5.636421 4.029126 4.884387 4.064735 0.000000 2.704496 2.817892 2.199207 3.503366 1.103550 2.158203 3.499143 3.948604 2.833927 4.713512 2.691706 4.270807 2.950955 4.210101 2.499472 3.782868 0.000000 2.664358 4.004587 2.187282 2.832282 1.109548 2.166991 2.815935 3.363887 2.802666 4.252454 3.362556 4.246217 3.578730 4.575034 3.092719 2.599281 1.788608 0.000000 2.119748 2.423731 2.861147 2.189140 2.179917 1.108870 3.382352 2.804507 4.297174 2.787208 4.671364 5.340427 2.563347 4.024048 2.660040 3.083919 2.464686 3.086081 0.000000 5.362022 6.368088 2.196818 3.522955 3.499568 3.942214 1.105397 2.172918 2.844709 4.730092 4.285014 2.710588 6.361754 7.694792 2.497660 3.817355 4.355455 3.836452 4.197810 0.000000 4.498168 5.994744 2.181242 2.863728 2.819900 3.373642 1.111111 2.183468 2.796083 4.281064 4.238534 3.361314 5.676141 6.803450 3.087811 2.648503 3.838163 2.649897 4.075672 1.779979 0.000000 4.615833 6.142026 3.530593 2.180173 3.961123 3.462100 2.188764 1.107473 4.773333 2.781982 6.088530 5.124838 5.822042 6.959486 3.833921 2.504638 4.999906 4.192192 3.812547 2.506212 2.504518 0.000000 4.156488 5.042573 2.857819 2.180518 3.368354 2.773244 2.182339 1.110853 4.305189 2.774508 5.345547 4.693426 5.057695 6.404686 2.659105 3.088021 4.179506 4.049828 2.621352 2.486237 3.097907 1.777364 0.000000 5.141587 5.979495 2.171432 4.610207 2.806238 4.218567 2.810701 4.228763 1.112603 6.149303 2.169241 2.168548 5.908418 7.014599 3.077591 4.460057 3.187970 2.571102 4.806731 3.188390 2.557912 4.902915 4.808868 0.000000 2.603105 4.299284 5.111346 2.195567 4.261639 2.823988 4.767551 3.524669 6.561132 1.103592 7.278880 7.594828 3.538401 4.114360 5.332152 2.518237 4.902386 4.454045 3.134082 5.653632 4.983332 3.791672 3.795788 6.653632 0.000000 3.939291 5.640011 5.102443 2.193141 4.755315 3.517712 4.256663 2.807754 6.555842 1.105851 7.579577 7.287312 5.050118 5.823423 5.323433 2.526731 5.634207 4.949105 3.806898 4.907469 4.472474 2.572131 3.113632 6.646800 1.789851 0.000000 3.360479 4.387919 4.660542 2.195847 4.259595 2.826739 4.263446 2.830094 6.219055 1.107384 6.985670 6.994562 4.112646 5.110883 4.552659 3.102191 4.900869 4.812352 2.601245 4.914236 4.835848 3.156648 2.586726 6.571347 1.789586 1.787477 0.000000 5.512277 5.037860 2.819608 5.626312 3.359396 4.583896 4.273537 5.294774 2.200666 6.918141 1.107532 2.842196 5.616674 6.905069 2.592624 6.013800 2.868153 3.968298 4.503034 4.494446 4.787970 6.282621 5.249581 3.098333 7.391359 7.710401 6.885231 0.000000 6.367095 6.286020 3.542368 6.436501 4.079320 5.555013 4.779608 6.091811 2.196044 7.885488 1.105932 2.702162 6.627728 7.747769 3.795947 6.541037 3.733044 4.236237 5.776012 4.954789 4.925436 6.952915 6.312383 2.547938 8.328834 8.580524 8.059426 1.786943 0.000000 4.769127 4.664932 2.901010 5.312177 2.760798 4.200921 4.334579 5.362730 2.221458 6.689857 1.103780 3.506840 4.926253 5.983556 3.259701 5.413510 2.155422 2.933865 4.488331 4.880676 4.492924 6.334063 5.632903 2.503786 6.964755 7.502735 6.903748 1.787368 1.780824 0.000000 6.622530 6.760024 2.820851 5.648897 4.265544 5.280568 3.389163 4.626754 2.200279 6.941176 2.834814 1.107714 7.169483 8.580484 2.587139 6.044190 4.475409 4.795292 5.246782 2.907834 3.980579 5.292339 4.542974 3.098047 7.733864 7.413087 6.904873 2.703368 3.106711 3.878051 0.000000 7.241540 7.588496 3.539435 6.444722 4.769303 6.074680 4.091304 5.577431 2.196020 7.894059 2.707805 1.105844 7.844823 9.112570 3.792698 6.554705 4.942678 4.932191 6.306325 3.746241 4.225881 6.164694 5.797340 2.542468 8.591773 8.333094 8.066717 3.126228 2.411936 3.708231 1.786466 0.000000 6.659150 7.380982 2.886444 5.326421 4.324059 5.345255 2.768069 4.216892 2.220187 6.702158 3.506993 1.103938 7.497638 8.808934 3.235476 5.445786 4.866361 4.499972 5.627137 2.158162 2.930548 4.612635 4.501126 2.505745 7.518851 6.972702 6.908564 3.881494 3.707858 4.385322 1.789094 1.781604 0.000000 2.637024 3.193888 6.478780 4.747136 5.025540 4.078097 6.918797 6.235551 7.573814 4.513406 7.613902 8.982078 2.161177 1.103623 6.709292 4.815991 4.952661 5.075896 4.326422 7.968606 7.044914 6.885091 6.480255 7.609117 3.599929 5.377454 4.812824 7.725659 8.587525 6.850817 9.171908 9.766237 9.285802 0.000000 2.677290 3.165084 6.052472 5.044527 4.501096 4.101614 6.731216 6.441501 6.836752 5.336540 6.676812 8.348061 2.158744 1.104050 6.435979 4.923356 4.226298 4.339767 4.558586 7.809745 6.721397 7.199719 6.826608 6.748047 4.608113 6.236559 5.764864 6.934033 7.530876 5.762999 8.663549 8.979635 8.759055 1.777840 0.000000 3.333987 2.623645 6.691636 5.713930 5.235831 4.616572 7.492135 7.044743 7.594773 5.738265 7.269959 9.033275 2.151299 1.099503 6.784658 5.913967 4.777623 5.427805 4.646965 8.502202 7.724404 7.877149 7.157534 7.747009 5.010846 6.735678 5.840779 7.257334 8.180722 6.416742 9.140207 9.713374 9.537252 1.803110 1.801298 0.000000 0.9177085 0.4083996 0.3032868 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 8256 NPrTT= 40830 LenC2= 7688 LenP2D= 25393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.26D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.675305735413 -619.726576960508 -0.051271225095 -619.973492635517 -0.246915675008 -618.894744077772 1.078748557744 -619.976946884019 -1.082202806247 -620.101166379094 -0.124219495075 -620.102292093696 -0.001125714601 -620.102581323981 -0.000289230285 -620.102606404687 -0.000025080707 -620.102548389301 0.000058015386 -620.102548454131 -0.000000064830 -620.102548518644 -0.000000064513 -620.102548596552 -0.000000077908 -620.102548613364 -0.000000016812 -620.102548613560 -0.000000000196 -620.102548613579 -0.000000000019 -620.102548613562 0.000000000018 -620.102548614 17 6.178443836048e+02 -3.416117903177e+03 1.192275776863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137196. IVT= 122766 IEndB= 122766 NGot= 2818572288 MDV= 2673600813 LenX= 2673600813 LenY= 2673566516 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.03220075e-01 -3.99179315e-01 7.46658269e-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 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 1 1 0.016972373 -0.008402692 0.020819731 -0.016322044 0.014510791 -0.038284551 0.001885639 -0.004860000 0.010342751 0.009132978 -0.006316181 -0.003466340 0.000010690 -0.001237721 -0.002848940 -0.033136924 -0.017512541 -0.010439818 0.001824101 -0.006369559 -0.005045180 0.000432927 0.004309514 0.003601152 -0.004528470 0.005289302 -0.006764867 0.004096293 0.000173581 0.001821791 -0.004092276 0.009227095 0.002981286 -0.008559196 0.002354043 0.003053293 0.027825382 0.005930862 0.026817997 0.006794844 0.007711538 -0.002593534 -0.002024849 0.001316618 -0.008217511 -0.001556126 0.003427045 0.007737596 0.000780927 0.004896840 -0.004356880 -0.000372661 -0.003266111 0.007957610 -0.002110544 0.000254465 -0.008266043 -0.007721885 0.000843017 -0.001167873 -0.000586087 0.001651285 0.008052154 0.001482678 -0.006891861 0.001860606 0.000883601 -0.000820649 -0.007971833 0.002400257 -0.002320954 0.008359193 0.006116705 0.001721921 0.001110008 -0.001646006 -0.006483762 0.001666717 -0.000135943 -0.000340928 -0.007644429 0.001908085 0.000212198 -0.006927769 -0.005706660 0.004243588 0.000642278 0.006302787 0.002530683 0.000802992 -0.000038024 -0.001453340 -0.007235109 -0.004564966 0.005339002 0.000749371 -0.001751037 -0.006423100 0.001278621 0.004472544 -0.004582834 0.005967178 -0.000567109 -0.002761244 0.007341346 0.002097996 0.004100090 -0.001732995 0.038284551 0.008530932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.122082050744 -620.122116615712 -0.000034564968 -620.122116758646 -0.000000142934 -620.122116723927 0.000000034719 -620.122116820621 -0.000000096694 -620.122116824092 -0.000000003472 -620.122116824186 -0.000000000093 -620.122116824172 0.000000000014 -620.122116824 8 6.168831379343e+02 -3.370718683880e+03 1.170283868315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137196. IVT= 122766 IEndB= 122766 NGot= 2818572288 MDV= 2673600813 LenX= 2673600813 LenY= 2673566516 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13241 0.85927 0.94849 0.91602 1.07247 1.13886 1.20132 0.28238 0.32863 0.40140 1.13253 0.85917 0.97545 0.85875 1.21770 1.11853 1.04012 0.40694 0.38418 0.26062 1.17436 0.81409 0.72221 0.57439 0.85067 0.85792 0.89390 0.00053 -0.01559 0.10691 1.17432 0.81410 0.72433 0.55292 0.86611 0.85060 0.90524 0.00449 0.02661 0.13099 1.17426 0.81410 0.72159 0.65304 0.85971 0.90667 0.90715 0.07663 0.20878 0.19712 1.17449 0.81392 0.74301 0.58013 0.72726 0.88899 0.91324 -0.00799 0.03528 0.14337 1.17429 0.81418 0.72021 0.65495 0.89137 0.86383 0.90444 0.14979 0.09667 0.20570 1.17430 0.81418 0.72066 0.64591 0.85405 0.89873 0.90224 0.07674 0.17113 0.19132 1.17437 0.81412 0.72373 0.56475 0.85037 0.85205 0.89607 0.02422 0.01198 0.13245 1.17424 0.81430 0.72355 0.71482 0.89785 0.89959 0.91096 0.19499 0.20026 0.22006 1.17426 0.81430 0.72395 0.70497 0.92011 0.87036 0.91210 0.22859 0.15244 0.23418 1.17426 0.81430 0.72406 0.70402 0.87756 0.91721 0.90673 0.16701 0.23007 0.22431 1.17468 0.81404 0.81253 0.22440 0.84324 0.75583 0.82529 0.06864 0.11551 0.08058 1.17417 0.81431 0.72653 0.71685 0.88112 0.93871 0.92423 0.16961 0.21329 0.20512 0.51454 0.28652 0.51438 0.27543 0.51505 0.24360 0.51095 0.28276 0.51136 0.25323 0.51666 0.27114 0.51250 0.29744 0.51435 0.28485 0.51249 0.29169 0.51613 0.28674 0.50974 0.25382 0.51086 0.27698 0.51017 0.28358 0.50972 0.28018 0.51112 0.28005 0.51400 0.25834 0.51000 0.28198 0.51113 0.27804 0.51404 0.26119 0.50379 0.25143 0.50352 0.25054 0.50574 0.25025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.281252 -0.253996 0.020614 -0.049707 -0.519059 -0.011694 -0.475414 -0.449258 -0.044116 -0.750621 -0.735254 -0.739532 0.285249 -0.763936 0.198947 0.210191 0.241341 0.206282 0.235412 0.212200 0.190058 0.200806 0.195824 0.197129 0.236447 0.212161 0.206250 0.210100 0.208834 0.227652 0.208017 0.210828 0.224763 0.244776 0.245941 0.244016 0.00000 -2.52792330e-01 -4.81723599e-01 6.30796420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6425 -1.2244 1.6033 2.1172 -82.9707 -88.6764 -89.8847 -0.4459 4.6273 4.6400 4.2066 -1.4991 -2.7075 -0.4459 4.6273 4.6400 61.9273 -8.1516 -7.7346 5.8860 9.3039 12.7980 0.7437 -4.9229 7.7205 11.8740 -3181.6483 -1495.1452 -264.6369 79.7241 -9.7937 50.8718 11.1835 -32.4134 13.1614 -791.2147 -619.8614 -301.3576 34.7344 4.9867 5.8012 0 -620.1221168 5.288E-9 3.511E-5 3.1275031,-1.1145763,-2.0129269,-0.3315263,3.4403019,3.4497158 C01 [X(C12H22O2)] -0.2527923 -0.4817236 0.6307964 @ -0.000129992 -0.000082444 -0.000074136 -0.000060113 0.000003829 0.000004804 0.000054152 -0.000031830 0.000025892 -0.000028136 -0.000072443 0.000009122 -0.000036517 0.000013579 -0.000035847 0.000129717 0.000178743 0.000088867 0.000011000 -0.000034710 -0.000033338 0.000006159 0.000009003 0.000008975 -0.000020846 0.000034260 -0.000005822 0.000051234 -0.000006593 -0.000001063 -0.000021778 0.000034261 0.000036759 -0.000060066 -0.000001755 0.000017010 0.000062956 -0.000004807 0.000016948 0.000022548 0.000024383 -0.000008116 -0.000002490 -0.000005300 -0.000006724 0.000001323 0.000023095 -0.000002162 -0.000007761 -0.000035715 0.000012445 -0.000004304 -0.000013095 0.000006254 0.000003955 -0.000006579 -0.000028927 0.000018828 0.000012693 -0.000000263 -0.000000198 -0.000000204 -0.000006385 0.000017019 0.000001494 -0.000017774 0.000006311 -0.000001182 -0.000008540 0.000005936 -0.000014748 0.000002404 -0.000001414 0.000002607 -0.000009591 -0.000005502 0.000021424 -0.000016466 0.000000670 0.000007315 -0.000004148 0.000009089 0.000003046 0.000004329 0.000004364 -0.000022963 -0.000010513 -0.000012371 -0.000022149 0.000002472 0.000004648 -0.000008214 -0.000009319 0.000008682 -0.000018728 -0.000014703 0.000006026 0.000016185 -0.000011184 -0.000019180 -0.000000970 0.000035219 -0.000002287 0.000004709 0.000012125 -0.000011661 -0.000006198 0.000021395 176.12719999999996 AuxInfo=1/0/N:11,12,10,14,8,7,5,9,4,13,3,6,2,1/E:(1,2)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3;s4s7;s3;s4;s9;s9;s1s2;s13;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000110636 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:11,12,10,14,8,7,5,9,4,13,3,6,2,1/E:(1,2)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3;s4s7;s3;s4;s9;s9;s1s2;s13;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-389.inp" -scrdir="/scratch/" chk=000110636-Freq.chk nprocshared=8 mem=21GB #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 000110636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000049 0.160703 0.028873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.914693e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.4295373522 184 424 184 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:11,12,10,14,8,7,5,9,4,13,3,6,2,1/E:(1,2)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3;s4s7;s3;s4;s9;s9;s1s2;s13;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336704 0.000000 3.871086 4.531434 0.000000 2.447558 4.191979 3.053743 0.000000 2.473557 3.347344 1.554167 2.569101 0.000000 1.506432 2.793097 2.562513 1.537848 1.538392 0.000000 4.307743 5.489642 1.553127 2.580292 2.531456 2.945270 0.000000 3.811108 5.149712 2.574489 1.551401 2.953799 2.497293 1.545824 0.000000 5.051873 5.544689 1.562802 4.495908 2.580026 3.951608 2.590516 3.969367 0.000000 2.943662 4.535447 4.478666 1.542236 3.939874 2.557910 3.946603 2.560845 5.980515 0.000000 5.339426 5.266021 2.584603 5.428067 3.046094 4.483423 3.970270 5.158744 1.549977 6.841916 0.000000 6.403509 6.829617 2.579962 5.440913 3.960798 5.142381 3.062780 4.509711 1.549913 6.854215 2.526612 0.000000 1.396390 1.253394 4.624618 3.694060 3.216157 2.477133 5.364834 4.932409 5.687419 3.986029 5.613699 7.069464 0.000000 2.390581 2.469783 5.982982 4.780426 4.485987 3.799142 6.648936 6.177638 6.945068 4.858020 6.807794 8.395483 1.514957 0.000000 4.197564 4.368404 1.114109 3.435260 2.174681 2.813600 2.173011 2.828372 2.172491 4.639665 2.811994 2.802316 4.731434 6.197132 0.000000 2.643773 4.749335 3.401928 1.110666 2.792402 2.151585 2.816499 2.173194 4.617469 2.173027 5.614897 5.636421 4.029127 4.884387 4.064736 0.000000 2.704496 2.817891 2.199208 3.503366 1.103551 2.158203 3.499143 3.948604 2.833927 4.713512 2.691706 4.270807 2.950955 4.210101 2.499473 3.782869 0.000000 2.664358 4.004587 2.187282 2.832281 1.109547 2.166991 2.815935 3.363887 2.802666 4.252454 3.362556 4.246216 3.578730 4.575034 3.092719 2.599280 1.788608 0.000000 2.119748 2.423730 2.861147 2.189141 2.179918 1.108871 3.382352 2.804507 4.297174 2.787208 4.671364 5.340427 2.563347 4.024047 2.660040 3.083919 2.464686 3.086081 0.000000 5.362022 6.368088 2.196818 3.522955 3.499567 3.942214 1.105397 2.172918 2.844709 4.730092 4.285013 2.710587 6.361754 7.694792 2.497660 3.817356 4.355456 3.836452 4.197811 0.000000 4.498169 5.994744 2.181242 2.863728 2.819900 3.373643 1.111111 2.183469 2.796083 4.281065 4.238533 3.361313 5.676141 6.803450 3.087810 2.648503 3.838164 2.649897 4.075673 1.779979 0.000000 4.615834 6.142026 3.530593 2.180173 3.961123 3.462100 2.188764 1.107473 4.773333 2.781982 6.088529 5.124837 5.822042 6.959485 3.833920 2.504638 4.999906 4.192191 3.812547 2.506212 2.504518 0.000000 4.156489 5.042573 2.857820 2.180519 3.368354 2.773244 2.182339 1.110853 4.305189 2.774508 5.345546 4.693425 5.057695 6.404686 2.659105 3.088021 4.179507 4.049828 2.621352 2.486238 3.097907 1.777364 0.000000 5.141588 5.979495 2.171433 4.610207 2.806238 4.218567 2.810702 4.228764 1.112604 6.149304 2.169241 2.168549 5.908418 7.014599 3.077591 4.460058 3.187971 2.571103 4.806732 3.188391 2.557913 4.902915 4.808869 0.000000 2.603105 4.299283 5.111347 2.195568 4.261640 2.823988 4.767550 3.524670 6.561132 1.103592 7.278880 7.594828 3.538400 4.114359 5.332152 2.518238 4.902386 4.454044 3.134082 5.653633 4.983333 3.791673 3.795789 6.653633 0.000000 3.939292 5.640010 5.102444 2.193141 4.755314 3.517712 4.256663 2.807755 6.555842 1.105850 7.579576 7.287312 5.050118 5.823423 5.323432 2.526731 5.634207 4.949104 3.806898 4.907469 4.472474 2.572131 3.113631 6.646800 1.789852 0.000000 3.360479 4.387918 4.660542 2.195847 4.259595 2.826739 4.263445 2.830094 6.219054 1.107383 6.985669 6.994561 4.112646 5.110882 4.552658 3.102191 4.900868 4.812351 2.601244 4.914236 4.835848 3.156648 2.586726 6.571348 1.789586 1.787477 0.000000 5.512278 5.037860 2.819608 5.626312 3.359397 4.583896 4.273537 5.294775 2.200666 6.918142 1.107532 2.842196 5.616674 6.905069 2.592625 6.013800 2.868154 3.968298 4.503035 4.494446 4.787970 6.282621 5.249582 3.098333 7.391359 7.710401 6.885231 0.000000 6.367094 6.286019 3.542367 6.436500 4.079319 5.555013 4.779608 6.091810 2.196043 7.885487 1.105932 2.702162 6.627728 7.747769 3.795946 6.541037 3.733043 4.236237 5.776012 4.954788 4.925435 6.952914 6.312383 2.547938 8.328834 8.580523 8.059425 1.786942 0.000000 4.769128 4.664932 2.901010 5.312177 2.760798 4.200921 4.334579 5.362730 2.221457 6.689858 1.103780 3.506840 4.926254 5.983556 3.259702 5.413510 2.155422 2.933865 4.488331 4.880676 4.492924 6.334063 5.632904 2.503786 6.964755 7.502735 6.903748 1.787368 1.780824 0.000000 6.622530 6.760023 2.820851 5.648897 4.265543 5.280569 3.389164 4.626754 2.200280 6.941177 2.834814 1.107714 7.169484 8.580484 2.587139 6.044190 4.475409 4.795292 5.246782 2.907834 3.980579 5.292338 4.542974 3.098047 7.733864 7.413087 6.904873 2.703368 3.106711 3.878051 0.000000 7.241540 7.588496 3.539435 6.444722 4.769303 6.074680 4.091305 5.577431 2.196021 7.894060 2.707806 1.105845 7.844824 9.112571 3.792698 6.554706 4.942679 4.932192 6.306326 3.746241 4.225881 6.164694 5.797341 2.542469 8.591773 8.333095 8.066718 3.126228 2.411936 3.708232 1.786467 0.000000 6.659150 7.380982 2.886444 5.326421 4.324058 5.345255 2.768069 4.216891 2.220188 6.702158 3.506993 1.103938 7.497639 8.808934 3.235476 5.445786 4.866362 4.499972 5.627138 2.158162 2.930547 4.612635 4.501126 2.505745 7.518851 6.972701 6.908564 3.881495 3.707858 4.385322 1.789095 1.781605 0.000000 2.637023 3.193889 6.478780 4.747136 5.025541 4.078097 6.918797 6.235551 7.573814 4.513406 7.613902 8.982078 2.161176 1.103623 6.709292 4.815991 4.952661 5.075896 4.326422 7.968606 7.044914 6.885091 6.480255 7.609117 3.599929 5.377454 4.812823 7.725659 8.587524 6.850817 9.171908 9.766238 9.285802 0.000000 2.677290 3.165085 6.052472 5.044527 4.501096 4.101613 6.731216 6.441501 6.836751 5.336540 6.676811 8.348060 2.158744 1.104050 6.435979 4.923356 4.226297 4.339767 4.558586 7.809745 6.721397 7.199719 6.826608 6.748047 4.608113 6.236559 5.764864 6.934033 7.530875 5.762999 8.663549 8.979635 8.759055 1.777841 0.000000 3.333987 2.623646 6.691636 5.713930 5.235832 4.616572 7.492135 7.044744 7.594773 5.738265 7.269959 9.033275 2.151299 1.099504 6.784658 5.913967 4.777623 5.427805 4.646965 8.502202 7.724404 7.877149 7.157535 7.747009 5.010846 6.735678 5.840779 7.257335 8.180722 6.416742 9.140207 9.713374 9.537252 1.803110 1.801298 0.000000 C12H22O2 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 0 176.12719999999996 AuxInfo=1/0/N:11,12,10,14,8,7,5,9,4,13,3,6,2,1/E:(1,2)/CRV:10.3,13.1/rA:36OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3;s4s7;s3;s4;s9;s9;s1s2;s13;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9177085 0.4083996 0.3032868 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= 8256 NPrTT= 40830 LenC2= 7688 LenP2D= 25393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.26D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.717050611342 -619.855899611377 -0.138849000035 -619.939136955842 -0.083237344465 -619.237481558463 0.701655397379 -620.056426395322 -0.818944836859 -620.106108821988 -0.049682426666 -620.121401405869 -0.015292583881 -620.121884824150 -0.000483418281 -620.121921811390 -0.000036987240 -620.122163843200 -0.000242031809 -620.122164101696 -0.000000258496 -620.122164151381 -0.000000049685 -620.122164277683 -0.000000126302 -620.122164326442 -0.000000048759 -620.122164327199 -0.000000000757 -620.122164327340 -0.000000000141 -620.122164327334 0.000000000006 -620.122164327 17 6.168829200767e+02 -3.370718342032e+03 1.170283720276e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137508. IVT= 123078 IEndB= 123078 NGot= 2818572288 MDV= 2673600501 LenX= 2673600501 LenY= 2673566204 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024856. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.21D+02 3.33D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 1.69D+01 7.79D-01. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 4.65D-02 1.82D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 1.48D-05 3.98D-04. 45 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 4.45D-10 2.70D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 2.65D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 480 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.723 -2.699 136.536 -2.670 -2.324 109.507 208.306 -7.032 207.627 -6.522 -18.650 215.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1609.600S Wed Aug 9 21:09:27 2017 -18.79445 -18.75271 -10.02360 -9.94914 -9.90384 -9.90183 -9.89949 -9.89908 -9.89235 -9.88854 -9.88840 -9.87887 -9.87832 -9.87670 -0.99661 -0.92060 -0.76427 -0.72347 -0.69016 -0.67251 -0.65923 -0.60888 -0.60529 -0.56051 -0.53775 -0.50895 -0.50018 -0.48410 -0.43260 -0.42256 -0.41584 -0.40168 -0.39936 -0.38375 -0.38334 -0.37846 -0.36873 -0.35853 -0.35121 -0.34063 -0.33475 -0.33093 -0.33004 -0.31892 -0.30779 -0.30010 -0.29495 -0.29252 -0.28448 -0.27619 -0.27153 -0.26488 -0.25703 -0.23949 -0.21924 -0.03844 0.05454 0.08050 0.08863 0.09938 0.10191 0.10822 0.11171 0.11492 0.12037 0.12931 0.13250 0.14266 0.14665 0.14872 0.15506 0.15789 0.16456 0.16856 0.17132 0.17512 0.17721 0.18013 0.18437 0.19306 0.19544 0.19971 0.20516 0.20992 0.21734 0.22290 0.23219 0.23781 0.24458 0.25253 0.26180 0.26703 0.27634 0.28012 0.28369 0.29001 0.29843 0.30492 0.31594 0.33637 0.34298 0.35791 0.36087 0.36438 0.37190 0.37709 0.38620 0.38932 0.39802 0.41272 0.42825 0.44419 0.45902 0.47747 0.48385 0.49149 0.50134 0.50915 0.52062 0.52944 0.54479 0.55729 0.56927 0.58364 0.63697 0.66318 0.69590 0.71271 0.73091 0.75709 0.79008 0.81635 0.84508 0.85744 0.86247 0.88126 0.88771 0.92240 0.94231 0.97112 0.97782 1.00233 1.01910 1.05052 1.05223 1.06700 1.06935 1.08417 1.09532 1.09869 1.10475 1.11111 1.12807 1.13890 1.14566 1.15199 1.18588 1.19170 1.21065 1.23001 1.26623 1.27089 1.32408 1.33163 1.36072 1.44951 1.49773 1.52429 1.66185 1.77887 22.38002 22.45475 22.54642 22.59914 22.61312 22.61808 22.64840 22.65297 22.67436 22.69026 22.70765 22.71940 41.53337 41.54025 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.281233 -0.253961 0.020321 -0.049881 -0.518927 -0.011660 -0.475286 -0.449231 -0.044055 -0.750620 -0.735242 -0.739547 0.285195 -0.763972 0.199028 0.210237 0.241334 0.206252 0.235425 0.212195 0.190059 0.200806 0.195827 0.197135 0.236443 0.212168 0.206247 0.210096 0.208824 0.227652 0.208015 0.210822 0.224772 0.244787 0.245951 0.244025 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 O O C C C C C C C C C C C C -0.281233 -0.253961 0.219349 0.160356 -0.071340 0.223765 -0.073033 -0.052598 0.153080 -0.095763 -0.088670 -0.095938 0.285195 -0.029209 0.00000 -2.19456039e-01 4.96845961e-01 -6.31493888e-01 1.55722761e+02 -2.69872821e+00 1.36536212e+02 -2.66997750e+00 -2.32407907e+00 1.09506615e+02 -9.7722 -2.8829 -0.0005 -0.0004 0.0005 10.7908 16.1129 34.9934 41.7108 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8051 34.8496 41.5385 70.7175 74.9974 95.8135 158.1119 182.8847 203.7881 212.1407 215.9724 228.4271 235.5273 291.3408 307.8790 348.0839 367.8178 376.8292 420.6190 423.7109 463.8566 480.3873 523.9416 550.4562 575.0333 618.9531 777.1979 809.4054 824.6287 863.8148 872.0500 906.6776 916.2080 919.5627 942.2365 954.1552 954.8705 987.3748 996.7350 1028.9210 1040.3023 1044.0795 1071.3498 1100.3846 1107.8736 1119.7762 1154.7214 1164.8351 1170.3230 1181.1449 1208.5896 1230.3546 1238.9013 1268.7676 1276.3721 1297.2294 1304.1317 1311.0831 1320.4540 1327.9911 1332.4393 1339.2211 1350.2469 1369.4509 1379.3326 1381.3557 1387.2081 1396.5660 1453.0521 1455.4294 1457.9992 1463.9517 1467.7611 1468.3982 1474.7917 1478.4229 1482.1888 1482.6655 1495.9894 1642.1069 2928.0106 2948.7006 2958.6140 2962.5680 2969.5213 2970.0961 2973.8650 2974.2834 2978.7259 3005.0784 3006.0990 3028.3169 3042.1736 3058.7593 3064.0465 3065.9905 3066.9781 3077.8730 3082.0734 3087.1544 3094.1800 3140.9297 1.0897 2.5272 7.0941 2.8545 2.7290 3.1621 2.3383 2.6329 1.3563 1.4047 1.3031 1.5483 2.6392 3.0296 2.8513 2.4496 2.1239 2.7429 2.4578 2.6732 3.1040 2.7221 2.6168 2.3856 3.1722 4.7553 2.0506 2.6482 2.2278 2.2602 2.5137 2.0661 1.1817 2.0004 1.6046 1.4212 2.3013 1.5892 1.9532 1.8284 1.6634 2.4913 1.2549 2.5214 2.4065 2.1161 2.3784 2.0885 1.7782 2.0175 3.4513 1.5209 1.2697 1.2477 1.3245 1.2916 1.2925 1.2901 1.3657 1.3427 1.4066 1.4699 1.6295 1.5519 1.2098 1.2460 1.2593 1.2052 1.0651 1.0477 1.0796 1.0776 1.0627 1.0808 1.0586 1.0458 1.0567 1.0590 1.0475 9.1014 1.0802 1.0830 1.0681 1.0656 1.0725 1.0376 1.0407 1.0372 1.0658 1.0817 1.0381 1.0976 1.0976 1.0991 1.0985 1.0983 1.0981 1.0981 1.0976 1.0986 1.0974 1.1009 0.0000 0.0018 0.0072 0.0084 0.0090 0.0171 0.0344 0.0519 0.0332 0.0372 0.0358 0.0476 0.0863 0.1515 0.1592 0.1749 0.1693 0.2295 0.2562 0.2828 0.3935 0.3701 0.4232 0.4259 0.6180 1.0734 0.7298 1.0222 0.8926 0.9937 1.1263 1.0007 0.5844 0.9966 0.8393 0.7623 1.2362 0.9129 1.1433 1.1405 1.0606 1.6001 0.8487 1.7988 1.7403 1.5633 1.8685 1.6696 1.4349 1.6583 2.9702 1.3565 1.1482 1.1834 1.2713 1.2806 1.2952 1.3066 1.4030 1.3951 1.4714 1.5533 1.7504 1.7148 1.3562 1.4009 1.4278 1.3850 1.3250 1.3076 1.3521 1.3607 1.3489 1.3730 1.3566 1.3468 1.3678 1.3717 1.3812 14.4598 5.4562 5.5482 5.5086 5.5106 5.5722 5.3929 5.4226 5.4063 5.5715 5.7553 5.5270 5.9307 5.9851 6.0585 6.0765 6.0832 6.0858 6.1293 6.1432 6.1690 6.1900 6.3990 1.1579 0.0652 1.5415 0.5151 1.3624 1.0630 0.7232 3.9324 0.8188 1.2402 0.1366 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