Gaussian 09 GINC-KIMIK2025 CBGUSER 000013216 EM64L-G09RevD.01 21-Apr-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 136.1064 0 1 AuxInfo=1/0/N:11,10,7,6,5,9,4,3,2,8,1/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5s8;s6;s7s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19875.inp" -scrdir="/scratch/" chk=000013216.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013216 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 16 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 15.9949146 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 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 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 8 29 3 4 6 12 5 7 13 8 14 15 9 16 17 10 18 19 11 20 21 9 22 23 24 11 25 26 27 28 1.4236 0.9724 1.5422 1.5329 1.5341 1.0997 1.5346 1.5343 1.0998 1.5292 1.0973 1.0982 1.5259 1.0974 1.0964 1.5274 1.0964 1.0974 1.5273 1.0965 1.0974 1.5268 1.096 1.0979 1.0968 1.5258 1.097 1.0959 1.097 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 3 4 4 6 2 2 2 5 5 7 2 2 2 8 8 14 3 3 3 9 9 16 2 2 2 10 10 18 3 3 3 11 11 20 1 1 1 4 4 9 5 5 5 8 8 23 6 6 6 11 11 25 7 7 7 10 10 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 29 4 6 12 6 12 12 5 7 13 7 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 4 9 22 9 22 22 8 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 108.0564 110.6917 110.7287 108.5153 111.1412 107.8201 107.8171 110.7861 110.7283 108.4844 111.1108 107.7901 107.8103 111.3914 110.4138 110.2955 109.2754 109.7366 105.5601 111.3047 109.9833 109.9852 109.3074 109.2735 106.8798 111.3685 109.9788 109.9732 109.2479 109.2859 106.8765 111.3896 109.9857 109.9582 109.2353 109.2868 106.8742 109.627 108.5852 107.5035 111.6049 109.699 109.7249 111.8629 109.6447 110.0111 109.8728 109.685 105.5727 111.8102 109.3658 109.622 109.372 109.6424 106.9029 111.8232 109.3644 109.6301 109.36 109.6338 106.9031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 4 4 4 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 7 7 7 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 4 4 4 22 22 22 6 6 6 25 25 25 26 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 4 9 22 5 7 13 5 7 13 5 7 13 8 14 15 8 14 15 8 14 15 10 18 19 10 18 19 10 18 19 9 16 17 9 16 17 9 16 17 11 20 21 11 20 21 11 20 21 1 9 22 1 9 22 1 9 22 8 23 24 8 23 24 8 23 24 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 5 23 24 5 23 24 5 23 24 7 27 28 7 27 28 7 27 28 59.9483 -62.2151 179.1386 -56.2553 179.9954 61.8746 -179.977 56.2738 -61.8471 61.8749 -61.8744 -179.9952 55.8549 177.4611 -66.2557 179.3391 -59.0547 57.2284 -62.6983 58.9079 175.1911 -55.791 -177.0497 65.5117 -179.254 59.4874 -57.9513 62.7815 -58.4771 -175.9157 55.7425 -65.552 176.9955 179.272 57.9775 -59.475 -62.8091 175.8964 58.444 -55.7251 -176.9865 65.5826 -179.2876 59.451 -57.9799 62.8057 -58.4557 -175.8866 -175.1546 -54.8118 67.0156 62.5801 -177.0771 -55.2497 -52.7215 67.6213 -170.5513 -54.7886 67.3617 -176.9567 66.8996 -170.95 -55.2684 -176.4566 -54.3062 61.3754 54.6695 -66.6196 176.4764 176.3537 55.0645 -61.8395 -67.0332 171.6776 54.7736 54.6109 -66.6706 176.4212 176.309 55.0275 -61.8807 -67.0874 171.6311 54.7229 175.1632 53.1436 -62.4823 54.2113 -67.8083 176.5658 -67.6011 170.3792 54.7534 -53.9971 67.287 -175.8053 67.2884 -171.4275 -54.5197 -175.7922 -54.5081 62.3996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5083 LenP2D= 17963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.06D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00531 0.00539 0.00566 0.00579 0.00667 0.01363 0.01466 0.01595 0.02269 0.02533 0.03496 0.03690 0.03771 0.03798 0.04110 0.04157 0.04515 0.04616 0.04698 0.04832 0.04854 0.04892 0.04995 0.05346 0.05515 0.05593 0.05810 0.05938 0.06667 0.06961 0.07975 0.08113 0.08133 0.08150 0.08187 0.08190 0.08227 0.08308 0.08428 0.09342 0.10828 0.11275 0.12074 0.13434 0.14593 0.15273 0.15743 0.16275 0.17997 0.19697 0.20077 0.22428 0.27240 0.27790 0.27905 0.27989 0.28728 0.29184 0.29396 0.29412 0.29729 0.30881 0.33258 0.33713 0.33809 0.33902 0.33941 0.33972 0.33975 0.34007 0.34013 0.34017 0.34063 0.34078 0.34083 0.34132 0.34139 0.34172 0.34211 0.38755 0.53045 RFO step: Lambda=-2.32656440D-06. 1 2 0.00076147 0.00000086 0.00000086 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 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 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 2.79158 1.87513 2.93711 2.92754 2.92580 2.10696 2.92519 2.92580 2.10727 2.91456 2.09247 2.10419 2.92435 2.09937 2.09407 2.92336 2.09481 2.09997 2.92350 2.09526 2.10002 2.91486 2.09064 2.10198 2.09054 2.92435 2.09768 2.09333 2.09785 2.09323 1.88672 1.93531 1.93686 1.86953 1.95285 1.88426 1.88146 1.93227 1.93390 1.87075 1.95504 1.88372 1.88482 1.95315 1.93085 1.90274 1.90651 1.89930 1.86912 1.95414 1.90043 1.91892 1.90882 1.91932 1.85968 1.95077 1.91585 1.89979 1.92547 1.90746 1.86217 1.95317 1.91644 1.89967 1.92377 1.90712 1.86119 1.95055 1.94848 1.79806 1.93904 1.91138 1.91095 1.93989 1.90768 1.93894 1.89709 1.90773 1.87077 1.94175 1.90530 1.92232 1.90544 1.92366 1.86355 1.94178 1.90560 1.92326 1.90448 1.92310 1.86380 1.08784 -1.09596 3.13826 -0.95724 -3.13741 1.09317 -3.13897 0.96404 -1.08856 1.09475 -1.08542 -3.13803 0.96981 3.10015 -1.13204 -3.14070 -1.01035 1.04064 -1.07317 1.05718 3.10817 -0.96937 -3.11172 1.13919 -3.14119 0.99965 -1.03262 1.07280 -1.06954 -3.10182 0.96413 -1.14871 3.10310 3.13228 1.01943 -1.01194 -1.07831 3.09203 1.06066 -0.96658 -3.10881 1.14301 -3.13381 1.00713 -1.02423 1.07742 -1.06482 -3.09618 3.12410 -0.97006 1.14307 0.97987 -3.11429 -1.00116 -1.05524 1.13378 -3.03627 -0.96654 1.12742 -3.09491 1.14145 -3.04778 -0.98693 -3.10527 -1.01132 1.04953 0.96229 -1.14169 3.10068 3.09913 0.99516 -1.04565 -1.14181 3.03740 0.99659 0.96116 -1.14184 3.09952 3.09922 0.99623 -1.04561 -1.14410 3.03609 0.99426 -3.13419 1.04876 -0.98776 0.95882 -1.14141 3.10525 -1.15457 3.02838 0.99186 -0.95056 1.15309 -3.08901 1.15333 -3.02620 -0.98512 -3.08819 -0.98453 1.05655 0.00070 -0.00034 0.00020 0.00015 -0.00001 -0.00017 0.00005 -0.00001 -0.00019 -0.00001 -0.00015 -0.00021 0.00023 -0.00008 -0.00011 -0.00004 -0.00010 -0.00010 -0.00003 -0.00010 -0.00011 -0.00003 -0.00021 -0.00018 -0.00014 0.00002 -0.00007 -0.00012 -0.00009 -0.00010 -0.00019 -0.00003 -0.00002 0.00002 0.00006 -0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00005 0.00000 -0.00003 -0.00003 0.00005 0.00000 -0.00005 0.00005 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00005 0.00007 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00006 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00007 0.00000 0.00005 0.00001 0.00001 0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 -0.00004 0.00000 -0.00005 -0.00004 0.00000 -0.00005 -0.00003 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00002 -0.00003 0.00000 0.00004 -0.00002 0.00000 0.00004 0.00002 0.00004 -0.00003 0.00004 0.00005 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00002 0.00001 0.00002 0.00000 -0.00004 -0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00086 0.00012 0.00012 0.00010 -0.00003 -0.00006 -0.00013 -0.00008 -0.00003 -0.00037 -0.00018 -0.00008 0.00013 -0.00006 -0.00005 -0.00010 -0.00010 -0.00003 -0.00011 -0.00009 -0.00003 -0.00034 -0.00004 -0.00012 -0.00017 -0.00012 -0.00007 -0.00007 -0.00006 -0.00009 -0.00003 -0.00004 -0.00011 -0.00010 0.00028 0.00000 -0.00005 -0.00003 -0.00008 -0.00003 0.00010 0.00000 0.00005 -0.00024 0.00018 -0.00012 0.00008 -0.00008 0.00019 -0.00004 -0.00010 0.00001 -0.00013 0.00033 -0.00007 0.00003 0.00005 -0.00006 0.00011 -0.00011 -0.00002 -0.00003 0.00011 -0.00005 0.00009 -0.00008 -0.00003 -0.00006 -0.00004 0.00031 -0.00008 0.00002 -0.00013 -0.00034 -0.00009 0.00016 -0.00010 0.00013 0.00026 -0.00019 -0.00002 0.00024 -0.00014 0.00006 0.00006 -0.00015 0.00003 0.00012 -0.00012 0.00005 0.00007 0.00034 0.00051 0.00051 0.00024 0.00019 0.00019 -0.00002 -0.00007 -0.00006 0.00015 0.00010 0.00011 0.00016 0.00023 0.00049 0.00019 0.00026 0.00052 0.00030 0.00037 0.00063 -0.00009 -0.00028 -0.00025 -0.00017 -0.00036 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0.00033 -0.00027 0.00027 -0.00017 -0.00029 -0.00002 0.00039 -0.00018 0.00029 -0.00020 0.00412 0.00266 0.00356 0.00031 0.00007 0.00054 -0.00024 -0.00047 -0.00001 -0.00011 -0.00034 0.00012 -0.00092 -0.00095 -0.00155 -0.00072 -0.00075 -0.00135 -0.00081 -0.00083 -0.00143 -0.00003 -0.00010 0.00004 -0.00019 -0.00026 -0.00012 0.00001 -0.00006 0.00008 -0.00006 0.00037 0.00051 -0.00003 0.00040 0.00054 -0.00039 0.00004 0.00018 0.00002 -0.00022 -0.00009 -0.00042 -0.00065 -0.00052 -0.00021 -0.00044 -0.00031 -0.00088 -0.00003 0.00102 -0.00043 0.00041 0.00146 -0.00059 0.00025 0.00130 0.00032 0.00031 -0.00029 0.00046 0.00044 -0.00016 -0.00003 -0.00004 -0.00064 0.00071 0.00115 0.00115 0.00078 0.00123 0.00122 0.00035 0.00079 0.00078 0.00073 0.00114 0.00117 0.00105 0.00146 0.00149 0.00060 0.00102 0.00104 0.00100 0.00159 0.00096 0.00021 0.00081 0.00017 -0.00104 -0.00044 -0.00107 -0.00085 -0.00117 -0.00134 -0.00110 -0.00142 -0.00160 -0.00131 -0.00164 -0.00181 2.79395 1.87464 2.93815 2.92804 2.92574 2.10649 2.92529 2.92571 2.10675 2.91424 2.09195 2.10358 2.92514 2.09919 2.09374 2.92312 2.09450 2.09971 2.92330 2.09494 2.09975 2.91447 2.09007 2.10145 2.09004 2.92433 2.09747 2.09294 2.09760 2.09290 1.88492 1.93517 1.93679 1.86967 1.95339 1.88391 1.88131 1.93271 1.93362 1.87085 1.95513 1.88367 1.88451 1.95285 1.93047 1.90278 1.90686 1.89994 1.86879 1.95397 1.90090 1.91901 1.90831 1.91980 1.85930 1.95079 1.91588 1.90015 1.92550 1.90732 1.86187 1.95335 1.91659 1.89982 1.92378 1.90686 1.86095 1.95047 1.94851 1.79634 1.94017 1.91177 1.91100 1.93943 1.90717 1.93868 1.89757 1.90861 1.87066 1.94155 1.90534 1.92265 1.90517 1.92392 1.86338 1.94149 1.90558 1.92365 1.90431 1.92339 1.86360 1.09196 -1.09330 -3.14136 -0.95693 -3.13734 1.09370 -3.13921 0.96357 -1.08857 1.09464 -1.08577 -3.13791 0.96888 3.09920 -1.13359 -3.14142 -1.01110 1.03929 -1.07397 1.05634 3.10674 -0.96940 -3.11182 1.13923 -3.14138 0.99939 -1.03275 1.07281 -1.06960 -3.10174 0.96407 -1.14834 3.10361 3.13225 1.01983 -1.01140 -1.07870 3.09208 1.06084 -0.96656 -3.10903 1.14292 -3.13423 1.00648 -1.02475 1.07721 -1.06526 -3.09650 3.12322 -0.97009 1.14409 0.97944 -3.11388 -0.99969 -1.05583 1.13404 -3.03497 -0.96621 1.12773 -3.09521 1.14191 -3.04733 -0.98708 -3.10530 -1.01135 1.04889 0.96300 -1.14054 3.10183 3.09992 0.99638 -1.04443 -1.14146 3.03819 0.99737 0.96188 -1.14069 3.10069 3.10027 0.99769 -1.04411 -1.14350 3.03711 0.99530 -3.13319 1.05036 -0.98680 0.95903 -1.14061 3.10542 -1.15560 3.02795 0.99079 -0.95141 1.15192 -3.09036 1.15223 -3.02762 -0.98672 -3.08950 -0.98617 1.05473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000703 0.000079 0.004979 0.000762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.809755e-06 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 8 29 3 4 6 12 5 7 13 8 14 15 9 16 17 10 18 19 11 20 21 9 22 23 24 11 25 26 27 28 1.4772 0.9923 1.5542 1.5492 1.5483 1.115 1.5479 1.5483 1.1151 1.5423 1.1073 1.1135 1.5475 1.1109 1.1081 1.547 1.1085 1.1113 1.547 1.1088 1.1113 1.5425 1.1063 1.1123 1.1063 1.5475 1.11 1.1077 1.1101 1.1077 -DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 8 3 3 3 4 4 6 2 2 2 5 5 7 2 2 2 8 8 14 3 3 3 9 9 16 2 2 2 10 10 18 3 3 3 11 11 20 1 1 1 4 4 9 5 5 5 8 8 23 6 6 6 11 11 25 7 7 7 10 10 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 29 4 6 12 6 12 12 5 7 13 7 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 4 9 22 9 22 22 8 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 108.1011 110.8854 110.9738 107.1162 111.89 107.96 107.7995 110.7109 110.804 107.1863 112.0156 107.9292 107.992 111.9075 110.6295 109.0189 109.2348 108.8221 107.0925 111.9637 108.8865 109.9459 109.3672 109.969 106.552 111.7708 109.77 108.85 110.3216 109.2896 106.6946 111.9084 109.8039 108.8431 110.2241 109.2699 106.6385 111.7582 111.6398 103.0211 111.099 109.5139 109.4893 111.1476 109.3019 111.0934 108.695 109.3049 107.1871 111.2543 109.1658 110.1407 109.1738 110.2173 106.7737 111.2557 109.183 110.1946 109.1188 110.1855 106.788 -DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 29 29 29 4 4 4 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 7 7 7 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 4 4 4 22 22 22 6 6 6 25 25 25 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 4 9 22 5 7 13 5 7 13 5 7 13 8 14 15 8 14 15 8 14 15 10 18 19 10 18 19 10 18 19 9 16 17 9 16 17 9 16 17 11 20 21 11 20 21 11 20 21 1 9 22 1 9 22 1 9 22 8 23 24 8 23 24 8 23 24 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 5 23 24 5 23 24 5 23 24 7 27 28 7 27 28 7 27 62.3285 -62.7941 -180.1907 -54.8456 -179.7606 62.6337 -179.8495 55.2356 -62.3701 62.7247 -62.1902 -179.7959 55.5659 177.6258 -64.8611 -179.9487 -57.8889 59.6242 -61.488 60.5718 178.0849 -55.541 -178.2882 65.271 -179.977 57.2758 -59.165 61.467 -61.2802 -177.721 55.2407 -65.8164 177.7945 179.4662 58.4092 -57.9799 -61.7824 177.1606 60.7715 -55.3807 -178.1219 65.4896 -179.5543 57.7045 -58.684 61.7314 -61.0097 -177.3982 178.9977 -55.5806 65.4931 56.1427 -178.4356 -57.362 -60.4607 64.9611 -173.9653 -55.3784 64.5965 -177.3255 65.4003 -174.6247 -56.5467 -177.9191 -57.9441 60.1338 55.135 -65.414 177.6561 177.5674 57.0183 -59.9115 -65.4209 174.0301 57.1002 55.0702 -65.4224 177.5892 177.5722 57.0796 -59.9088 -65.5523 173.955 56.9667 -179.5757 60.0897 -56.5943 54.9364 -65.3983 177.9177 -66.1517 173.5137 56.8296 -54.4632 66.0673 -176.9875 66.0811 -173.3884 -56.4431 -176.9401 -56.4097 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 136.1064 AuxInfo=1/0/N:11,10,7,6,5,9,4,3,2,8,1/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5s8;s6;s7s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.773015 0.000000 4.234374 1.542195 0.000000 2.414020 1.532869 2.529551 0.000000 3.759042 2.532377 1.534556 2.955921 0.000000 4.941912 1.534100 2.531127 2.529708 3.892235 0.000000 5.720581 2.531262 1.534270 3.889886 2.530779 2.956176 0.000000 1.423558 2.529460 2.957857 1.529223 2.528769 3.890958 4.380836 0.000000 2.396457 2.956709 2.526831 2.527636 1.525930 4.379594 3.888043 1.526782 0.000000 6.260504 2.528648 2.957676 3.888744 4.381520 1.527425 2.528559 5.057961 5.281150 0.000000 6.550382 2.957542 2.529037 4.379498 3.890256 2.528436 1.527340 5.283161 5.055705 1.525835 0.000000 4.085411 1.099726 2.159841 2.142628 2.769358 2.143662 2.768089 2.765361 3.314489 2.765521 3.314701 0.000000 4.355356 2.159459 1.099752 2.766060 2.143727 2.767303 2.143741 3.315811 2.763623 3.314763 2.766117 3.060827 0.000000 2.684527 2.174192 3.486774 1.097297 3.948386 2.772558 4.697515 2.156488 3.470581 4.195866 5.000438 2.472623 3.776674 0.000000 2.616011 2.173393 2.826834 1.098228 3.391434 2.756695 4.229830 2.163079 2.833544 4.176959 4.562107 3.061120 2.614885 1.748339 0.000000 4.124646 2.819211 2.170303 3.379862 1.097417 4.223458 2.758480 2.822654 2.154099 4.558295 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1.110045 2.180670 2.617924 4.049283 4.450373 4.799925 4.530006 5.320289 2.503337 3.094943 3.849701 2.672740 5.244511 6.083650 6.526481 0.000000 7.247874 3.521423 3.999798 4.750835 5.487406 2.190968 3.515465 6.057424 6.347596 1.107744 2.192412 3.807658 4.169702 4.930970 4.903542 5.698489 6.065337 2.535734 2.503203 4.359432 3.849897 6.284046 6.516308 7.375880 1.780177 0.000000 6.883101 3.414206 2.847381 4.642377 4.270582 2.839393 2.180459 5.629329 5.309565 2.180022 1.110135 4.043139 2.627475 5.329008 4.539248 4.792601 4.446403 3.849006 2.670709 2.502725 3.095031 6.094284 5.249573 6.296586 3.092415 2.497268 0.000000 7.744211 3.997212 3.523329 5.487971 4.752365 3.515092 2.191680 6.346763 6.063701 2.191963 1.107688 4.161040 3.815287 6.072433 5.705908 4.890816 4.924374 4.359880 3.848883 2.535215 2.502927 6.524379 6.287530 6.935996 2.497777 2.538914 1.780369 0.000000 0.992276 4.122634 4.496664 2.691331 4.113887 5.171823 6.039289 2.019331 2.692903 6.560926 6.805130 4.630151 4.395336 3.018294 2.520034 4.659781 4.813002 5.351247 5.081569 6.538715 6.411430 2.867926 2.515819 3.027143 6.934974 7.339124 6.811032 7.873982 0.000000 2.1862602 0.6914667 0.5553127 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5067 LenP2D= 17875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.17D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.149440820755 -466.232548827123 -0.083108006368 -466.449431599760 -0.216882772638 -466.450737207672 -0.001305607912 -466.452887562690 -0.002150355017 -466.452959008810 -0.000071446120 -466.452969060909 -0.000010052100 -466.453289479184 -0.000320418275 -466.453290156018 -0.000000676834 -466.453290150146 0.000000005872 -466.453290191537 -0.000000041391 -466.453290192172 -0.000000000635 -466.453290192245 -0.000000000073 -466.453290192256 -0.000000000010 -466.453290192 14 4.646345017618e+02 -2.435385786812e+03 8.291730759546e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.54317673e-01 -2.45870708e-01 3.81711088e-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 8 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 0.033733568 0.014035108 -0.013081310 -0.000429289 0.003940248 0.010116602 -0.000959927 -0.004848273 -0.009987634 -0.003744598 -0.000512703 -0.008423383 -0.000511409 -0.000209245 0.004230793 -0.001099439 -0.000056355 -0.004223571 -0.000496222 0.000634855 0.003874450 -0.015826000 -0.006481054 0.007240965 -0.001397912 -0.007777692 -0.006063107 -0.003331254 0.002868808 0.001121835 -0.004146647 -0.002132400 -0.001054917 -0.000839375 -0.002379928 -0.008456395 0.000629788 0.002440643 0.008574335 0.001493468 0.005702824 -0.003816261 -0.000221802 -0.001949005 0.009307577 -0.001793065 -0.000636183 -0.007870903 -0.002278053 -0.007280971 0.001830967 0.002347428 0.007388285 -0.002190841 0.001663118 0.000323706 0.008146096 0.000200671 -0.007771655 0.002122632 0.001153097 -0.000884757 -0.008143579 0.003738116 0.001344156 -0.005381155 -0.000541646 0.002925160 0.008957889 0.006141368 -0.001973215 -0.003169092 -0.000734374 0.000109598 -0.008038043 -0.006222563 0.004785129 0.001447171 -0.000402771 0.000077761 0.008148599 -0.007442603 -0.002801420 -0.001165075 0.001318331 0.001118575 0.015945352 0.033733568 0.006581876 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -466.460500237397 -466.460619728029 -0.000119490632 -466.460610145356 0.000009582673 -466.460635956200 -0.000025810844 -466.461018650380 -0.000382694180 -466.461019449226 -0.000000798845 -466.461019447455 0.000000001770 -466.461019489644 -0.000000042189 -466.461019491302 -0.000000001658 -466.461019491673 -0.000000000370 -466.461019491670 0.000000000003 -466.461019491667 0.000000000003 -466.461019492 12 4.639321963631e+02 -2.416263582388e+03 8.200547487317e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.747181 -9.939234 -9.895396 -9.893598 -9.889667 -9.888821 -9.886875 -9.886781 -9.886726 -9.886147 -9.885903 -0.914106 -0.764542 -0.715213 -0.685075 -0.655136 -0.634784 -0.560601 -0.540750 -0.529542 -0.504039 -0.492301 -0.433419 -0.411871 -0.403205 -0.395748 -0.385782 -0.372573 -0.368783 -0.353117 -0.336048 -0.321383 -0.313380 -0.308413 -0.302845 -0.292635 -0.286930 -0.279504 -0.270243 -0.266734 -0.246098 -0.242101 -0.205441 0.048722 0.082542 0.090770 0.096245 0.102452 0.108805 0.116134 0.124089 0.132304 0.145024 0.155176 0.155607 0.158746 0.170652 0.177888 0.180362 0.186874 0.190744 0.194148 0.197370 0.198918 0.201952 0.215366 0.219649 0.232071 0.232442 0.243715 0.250102 0.261946 0.275739 0.283653 0.294191 0.314968 0.326202 0.332862 0.345805 0.348886 0.354657 0.371138 0.371855 0.387225 0.396062 0.420799 0.430270 0.443669 0.463226 0.483066 0.485465 0.487357 0.500903 0.508102 0.526706 0.540938 0.552864 0.565138 0.605808 0.655817 0.702762 0.728797 0.788373 0.804484 0.809582 0.829079 0.831459 0.896495 0.910957 0.937018 0.962226 0.977151 0.988141 1.013035 1.037624 1.040579 1.052225 1.081371 1.109917 1.129626 1.149646 1.157654 1.170038 1.177744 1.190271 1.191089 1.194458 1.209997 1.218065 1.381854 1.415512 1.425182 1.469474 1.530437 1.765935 22.439333 22.552103 22.587282 22.605859 22.638050 22.674864 22.680358 22.695081 22.704082 22.710025 41.539598 29.118312 15.960328 15.958399 15.958322 15.957619 15.956986 15.959044 15.957799 15.956383 15.957568 15.957598 2.515332 1.308065 1.384833 1.396142 1.498700 1.482496 1.454782 1.471926 1.310687 1.263427 1.100171 1.318990 0.964702 1.123878 1.061082 1.052920 1.160598 1.123741 1.287375 1.297507 1.214550 1.243153 1.289516 1.259435 1.309366 1.160678 1.252796 1.373141 1.291455 1.420968 1.660263 2.215066 1.418107 1.177587 1.163703 0.903968 1.203929 1.087895 1.119210 1.186047 1.100224 1.029879 1.327794 1.243253 1.389411 1.207692 1.370867 1.389355 1.237031 1.485565 1.330168 1.311419 1.353324 1.332660 1.467471 1.168644 1.318994 1.443766 1.501164 1.217118 1.422811 1.235244 1.334950 1.760244 1.500696 1.571257 1.489902 1.760025 1.711255 1.489595 1.770357 2.000654 1.560583 1.804486 1.609758 2.268193 2.349064 1.802108 2.353674 2.621940 1.701338 2.349473 2.244620 2.642555 2.038923 2.101213 2.189044 2.024408 1.928858 1.799722 2.251635 1.815191 2.414712 1.999337 3.012538 2.601258 2.945789 3.064992 3.103247 3.048053 3.050775 3.067775 2.912062 2.889595 3.089284 2.786388 2.906376 2.682113 2.757177 2.654546 2.653431 2.687523 2.676787 2.718684 2.653382 2.698420 2.654380 2.670479 2.869825 2.892690 2.879257 3.060077 3.020595 4.805123 57.421702 57.418345 57.414324 57.412854 57.409829 57.366551 57.365799 57.395631 57.388306 57.387923 105.847331 4.639321963631D+02 PT588.200S 2017-04-21T02:08:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O 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 -0.425610 -0.024174 -0.019914 -0.551562 -0.491219 -0.486535 -0.480156 -0.082383 -0.475142 -0.415494 -0.415953 0.219375 0.206080 0.225202 0.198736 0.212174 0.203681 0.205673 0.206283 0.202406 0.204461 0.239549 0.189510 0.227001 0.200104 0.203709 0.198658 0.203841 0.321698 0.00000 -9.88882 -9.88688 -9.88678 -9.88673 -9.88615 -9.88590 -0.91411 -0.76454 -0.71521 -0.68507 -0.65514 -0.63478 -0.56060 -0.54075 -0.52954 -0.50404 -0.49230 -0.43342 -0.41187 -0.40320 -0.39575 -0.38578 -0.37257 -0.36878 -0.35312 -0.33605 -0.32138 -0.31338 -0.30841 -0.30284 -0.29263 -0.28693 -0.27950 -0.27024 -0.26673 -0.24610 -0.24210 -0.20544 0.04872 0.08254 0.09077 0.09625 0.10245 0.10880 0.11613 0.12409 0.13230 0.14502 0.15518 0.15561 0.15875 0.17065 0.17789 0.18036 0.18687 0.19074 0.19415 0.19737 0.19892 0.20195 0.21537 0.21965 0.23207 0.23244 0.24372 0.25010 0.26195 0.27574 0.28365 0.29419 0.31497 0.32620 0.33286 0.34581 0.34889 0.35466 0.37114 0.37185 0.38723 0.39606 0.42080 0.43027 0.44367 0.46323 0.48307 0.48547 0.48736 0.50090 0.50810 0.52671 0.54094 0.55286 0.56514 0.60581 0.65582 0.70276 0.72880 0.78837 0.80448 0.80958 0.82908 0.83146 0.89650 0.91096 0.93702 0.96223 0.97715 0.98814 1.01303 1.03762 1.04058 1.05222 1.08137 1.10992 1.12963 1.14965 1.15765 1.17004 1.17774 1.19027 1.19109 1.19446 1.21000 1.21807 1.38185 1.41551 1.42518 1.46947 1.53044 1.76594 22.43933 22.55210 22.58728 22.60586 22.63805 22.67486 22.68036 22.69508 22.70408 22.71003 41.53960 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 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 -18.74718 -9.93923 -9.89540 -9.89360 -9.88967 -9.88882 -9.88688 -9.88678 -9.88673 -9.88615 -9.88590 -0.91411 -0.76454 -0.71521 -0.68507 -0.65514 -0.63478 -0.56060 -0.54075 -0.52954 -0.50404 -0.49230 -0.43342 -0.41187 -0.40320 -0.39575 -0.38578 -0.37257 -0.36878 -0.35312 -0.33605 -0.32138 -0.31338 -0.30841 -0.30284 -0.29263 -0.28693 -0.27950 -0.27024 -0.26673 -0.24610 -0.24210 -0.20544 0.04872 0.08254 0.09077 0.09625 0.10245 0.10880 0.11613 0.12409 0.13230 0.14502 0.15518 0.15561 0.15875 0.17065 0.17789 0.18036 0.18687 0.19074 0.19415 0.19737 0.19892 0.20195 0.21537 0.21965 0.23207 0.23244 0.24372 0.25010 0.26195 0.27574 0.28365 0.29419 0.31497 0.32620 0.33286 0.34581 0.34889 0.35466 0.37114 0.37185 0.38723 0.39606 0.42080 0.43027 0.44367 0.46323 0.48307 0.48547 0.48736 0.50090 0.50810 0.52671 0.54094 0.55286 0.56514 0.60581 0.65582 0.70276 0.72880 0.78837 0.80448 0.80958 0.82908 0.83146 0.89650 0.91096 0.93702 0.96223 0.97715 0.98814 1.01303 1.03762 1.04058 1.05222 1.08137 1.10992 1.12963 1.14965 1.15765 1.17004 1.17774 1.19027 1.19109 1.19446 1.21000 1.21807 1.38185 1.41551 1.42518 1.46947 1.53044 1.76594 22.43933 22.55210 22.58728 22.60586 22.63805 22.67486 22.68036 22.69508 22.70408 22.71003 41.53960 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12575 0.01706 -0.02346 0.00938 0.02014 0.01692 -0.00924 0.00918 0.00019 -0.00654 0.00242 0.01279 0.00733 0.00341 -0.01308 0.00627 0.00990 0.01270 -0.02053 0.01429 -0.00597 -0.00900 0.00136 -0.01307 -0.00895 -0.00714 -0.01475 0.02483 -0.01892 -0.00085 0.01538 0.00012 0.04927 0.01205 0.00781 -0.00550 -0.00473 -0.01154 0.01178 -0.01321 -0.00909 -0.01021 -0.01535 -0.01292 0.00543 -0.00163 -0.00125 -0.00107 -0.00103 -0.00244 -0.00020 0.00462 0.00445 0.00259 -0.00153 -0.00064 0.00222 -0.01482 -0.01022 -0.00024 0.00404 0.00041 -0.00316 -0.00685 -0.00224 -0.00458 0.00861 0.00152 -0.00169 0.00285 0.01097 -0.00473 -0.00516 0.00990 -0.00353 0.00819 -0.00332 -0.00634 -0.00565 -0.00084 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13237 0.85943 0.94733 0.91643 1.08811 1.30807 1.03462 0.38573 0.51839 0.24839 1.17434 0.81410 0.72171 0.55273 0.85770 0.86381 0.89183 0.00239 0.01485 0.12354 1.17433 0.81410 0.72211 0.55155 0.86330 0.86140 0.88871 -0.00108 0.02090 0.12734 1.17430 0.81413 0.72287 0.64210 0.86710 0.89791 0.89736 0.10270 0.19019 0.20247 1.17430 0.81419 0.72106 0.64673 0.85618 0.89542 0.90549 0.07360 0.16945 0.21014 1.17430 0.81419 0.72211 0.64174 0.86059 0.89212 0.90222 0.07086 0.17591 0.20903 1.17430 0.81419 0.72184 0.64160 0.86056 0.89215 0.90252 0.07981 0.16556 0.20480 1.17447 0.81407 0.74174 0.53280 0.73954 0.86608 0.92544 0.02384 0.03811 0.22493 1.17430 0.81419 0.72404 0.62447 0.88741 0.87502 0.89708 0.14996 0.11869 0.17955 1.17430 0.81425 0.72265 0.62612 0.87806 0.87113 0.90259 0.12387 0.09914 0.19010 1.17431 0.81425 0.72266 0.62619 0.89003 0.85989 0.90165 0.14926 0.07495 0.18908 0.51457 0.28534 0.51477 0.29458 0.51263 0.26873 0.51159 0.30299 0.51262 0.28545 0.51410 0.28675 0.51462 0.28517 0.51305 0.29157 0.51464 0.28882 0.51284 0.29347 0.51921 0.25953 0.51226 0.30711 0.51302 0.26587 0.51354 0.29281 0.51497 0.28609 0.51357 0.29416 0.51503 0.28604 0.49092 0.19072 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 O 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 -0.438871 -0.016991 -0.022671 -0.511134 -0.466552 -0.463069 -0.457335 -0.081026 -0.444716 -0.402195 -0.402271 0.200092 0.190642 0.218641 0.185422 0.201925 0.199148 0.200210 0.195384 0.196535 0.193693 0.221261 0.180626 0.221107 0.193647 0.198937 0.192274 0.198927 0.318360 0.00000 -7.54738530e-01 -2.54656070e-01 4.36256931e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9184 -0.6473 1.1089 2.3084 -79.8089 -69.8629 -65.7396 -2.8983 4.9756 1.0891 -8.0051 1.9409 6.0642 -2.8983 4.9756 1.0891 -38.9786 0.2634 -0.1923 0.3090 -10.9323 19.7602 11.4159 2.4132 0.6094 5.5118 -2141.6738 -671.6332 -158.9423 -40.2647 79.7201 -0.5724 -8.6830 3.1853 1.4874 -447.2733 -320.7551 -140.7192 25.0583 1.0283 8.4053 0 -466.4610195 2.082E-9 1.899E-4 -5.9516088,1.4430289,4.5085799,-2.1548418,3.6992031,0.8096836 C01 [X(C10H18O1)] -0.7547385 -0.2546561 0.4362569 @ 0.000734272 0.000451547 0.000347425 -0.000184784 0.000231314 -0.000288851 0.000064964 -0.000168825 0.000287995 0.000276394 0.000111224 0.000111393 -0.000221092 -0.000234019 -0.000020220 -0.000028819 -0.000047141 0.000022191 0.000044358 -0.000020487 -0.000002582 -0.000908922 -0.000342188 -0.000124068 0.000450318 0.000228198 0.000030208 -0.000042294 0.000079345 0.000046574 -0.000074269 -0.000124020 -0.000031341 0.000010976 0.000048650 0.000167592 -0.000014993 -0.000038380 -0.000185277 -0.000094528 -0.000103619 0.000062332 -0.000032295 0.000097522 -0.000227619 0.000081167 -0.000032335 0.000085730 0.000019220 0.000099320 -0.000066033 -0.000055950 -0.000094740 0.000042635 -0.000048699 0.000022326 -0.000108317 0.000027116 0.000068969 -0.000043318 -0.000011278 -0.000031089 0.000118432 0.000107764 0.000040593 0.000204568 0.000006782 -0.000039027 -0.000174553 -0.000115433 0.000060610 0.000088920 -0.000026274 -0.000046785 0.000074946 0.000051280 -0.000114563 -0.000080372 -0.000000466 -0.000030712 -0.000081635 0.000078392 -0.000006542 0.000086209 -0.000092906 -0.000065145 -0.000342965 136.1064 AuxInfo=1/0/N:11,10,7,6,5,9,4,3,2,8,1/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5s8;s6;s7s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000013216 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,7,6,5,9,4,3,2,8,1/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5s8;s6;s7s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20275.inp" -scrdir="/scratch/" chk=000013216-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 000013216 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 16 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 15.9949146 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 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 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| 0.000928 0.000190 0.013301 0.002404 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.120537e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 665.8155898216 146 336 146 43 43 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 29 29 29 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 0 136.1064 AuxInfo=1/0/N:11,10,7,6,5,9,4,3,2,8,1/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5s8;s6;s7s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.874209 0.000000 4.373811 1.554250 0.000000 2.500026 1.549186 2.555864 0.000000 3.864049 2.552161 1.547944 2.970121 0.000000 5.066088 1.548266 2.556466 2.566241 3.927664 0.000000 5.863308 2.553857 1.548265 3.928867 2.567109 2.977475 0.000000 1.477239 2.561582 2.996986 1.542320 2.548784 3.939944 4.433582 0.000000 2.498406 2.992876 2.565690 2.543770 1.547499 4.431926 3.945679 1.542477 0.000000 6.400725 2.562603 2.997387 3.943158 4.435335 1.546975 2.554202 5.124184 5.354946 0.000000 6.715826 2.995125 2.564747 4.436640 3.944642 2.554122 1.547047 5.355037 5.130378 1.547501 0.000000 4.152022 1.114954 2.163065 2.169866 2.778826 2.166942 2.776190 2.795854 3.349590 2.792771 3.345472 0.000000 4.521260 2.164122 1.115120 2.783257 2.168497 2.782078 2.169607 3.355163 2.801156 3.353074 2.800665 3.071348 0.000000 2.720788 2.198821 3.522311 1.107289 3.976598 2.808571 4.744806 2.174873 3.497870 4.250006 5.061741 2.516216 3.799428 0.000000 2.750591 2.182687 2.828411 1.113489 3.376167 2.799848 4.247419 2.174109 2.816715 4.234042 4.603986 3.090917 2.594695 1.786257 0.000000 4.185446 2.829185 2.177985 3.385699 1.110939 4.246408 2.788230 2.832924 2.183843 4.596334 4.223763 2.595810 3.086169 4.214075 4.063706 0.000000 4.678805 3.514810 2.189614 3.976734 1.108136 4.738348 2.800284 3.508759 2.189520 5.053927 4.243141 3.791975 2.506171 5.025906 4.202560 1.778647 0.000000 5.180881 2.187922 3.516977 2.790569 4.733537 1.108523 3.985153 4.228316 5.041316 2.193868 3.517270 2.505355 3.792796 2.575837 3.124479 4.931406 5.646982 0.000000 5.190699 2.178023 2.829262 2.792356 4.243378 1.111254 3.388558 4.224230 4.593159 2.182610 2.836834 3.085143 2.594831 3.132203 2.564392 4.804239 4.931085 1.780860 0.000000 6.432260 3.515567 2.188539 4.737291 2.796225 3.985086 1.108765 5.048895 4.240863 3.516765 2.192866 3.788793 2.507210 5.654580 4.931831 3.114187 2.571598 5.035387 4.217594 0.000000 6.067041 2.827889 2.177955 4.243740 2.789982 3.390238 1.111285 4.591188 4.225000 2.837755 2.182442 2.589681 3.086976 4.937529 4.805045 2.549386 3.122066 4.219715 4.071890 1.780428 0.000000 2.035344 2.847696 3.417948 2.177756 2.837930 4.267683 4.639794 1.106320 2.177577 5.303777 5.627703 2.627575 4.052020 2.487490 3.089015 2.672118 3.844150 4.434684 4.793667 5.316541 4.528062 0.000000 2.743135 3.402643 2.844407 2.818064 2.184022 4.625454 4.270692 2.171722 1.112320 5.619468 5.304951 4.039419 2.622563 3.818490 2.633555 3.099376 2.507364 5.295359 4.515155 4.447414 4.793994 3.086397 0.000000 2.722862 3.995197 3.529883 3.497375 2.202454 5.483435 4.762365 2.175159 1.106268 6.351111 6.070480 4.167073 3.819553 4.327604 3.819930 2.515138 2.545732 6.049262 5.693921 4.932722 4.902578 2.484427 1.785583 0.000000 6.619536 2.844418 3.415850 4.266110 4.638989 2.180106 2.840362 5.298467 5.624825 1.110045 2.180670 2.617924 4.049283 4.450373 4.799925 4.530005 5.320289 2.503337 3.094943 3.849701 2.672740 5.244510 6.083650 6.526480 0.000000 7.247874 3.521423 3.999799 4.750835 5.487407 2.190968 3.515465 6.057425 6.347596 1.107744 2.192413 3.807659 4.169702 4.930970 4.903542 5.698489 6.065337 2.535734 2.503203 4.359433 3.849898 6.284046 6.516308 7.375880 1.780177 0.000000 6.883102 3.414206 2.847381 4.642377 4.270583 2.839393 2.180460 5.629329 5.309566 2.180023 1.110135 4.043139 2.627476 5.329008 4.539248 4.792602 4.446404 3.849006 2.670709 2.502725 3.095032 6.094284 5.249573 6.296586 3.092416 2.497268 0.000000 7.744211 3.997212 3.523328 5.487970 4.752365 3.515092 2.191680 6.346763 6.063700 2.191963 1.107688 4.161040 3.815287 6.072433 5.705908 4.890815 4.924373 4.359880 3.848883 2.535215 2.502927 6.524378 6.287529 6.935995 2.497776 2.538915 1.780369 0.000000 0.992275 4.122634 4.496664 2.691331 4.113887 5.171823 6.039289 2.019330 2.692903 6.560926 6.805130 4.630150 4.395336 3.018294 2.520034 4.659781 4.813003 5.351246 5.081568 6.538715 6.411430 2.867926 2.515819 3.027143 6.934974 7.339124 6.811032 7.873982 0.000000 C10H18O 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 0 136.1064 AuxInfo=1/0/N:11,10,7,6,5,9,4,3,2,8,1/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5s8;s6;s7s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1862599 0.6914667 0.5553127 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= 5253 NPrTT= 25936 LenC2= 5067 LenP2D= 17875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.17D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.180586513131 -466.254396225010 -0.073809711879 -466.456312503518 -0.201916278507 -466.457537266027 -0.001224762510 -466.460552473608 -0.003015207581 -466.460652459511 -0.000099985903 -466.460662639929 -0.000010180417 -466.460997733412 -0.000335093484 -466.460998369772 -0.000000636360 -466.460998363221 0.000000006550 -466.460998411812 -0.000000048590 -466.460998412443 -0.000000000631 -466.460998412469 -0.000000000025 -466.460998412467 0.000000000001 -466.460998412 14 4.639322896051e+02 -2.416263651719e+03 8.200547738794e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179145. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 9.24D+01 2.41D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 4.15D+00 4.05D-01. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 1.10D-02 1.78D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 1.85D-06 1.51D-04. 36 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 1.13D-10 9.52D-07. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 4.98D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.561 0.049 103.293 -1.572 -0.874 89.089 167.947 3.173 159.201 -1.977 -1.410 166.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1224.100S 2017-04-21T02:13:36.000+02:00 -18.74718 -9.93923 -9.89539 -9.89360 -9.88967 -9.88882 -9.88687 -9.88678 -9.88672 -9.88615 -9.88590 -0.91411 -0.76454 -0.71521 -0.68507 -0.65514 -0.63478 -0.56060 -0.54075 -0.52954 -0.50404 -0.49230 -0.43342 -0.41187 -0.40320 -0.39575 -0.38578 -0.37257 -0.36878 -0.35312 -0.33605 -0.32138 -0.31338 -0.30841 -0.30284 -0.29263 -0.28693 -0.27950 -0.27024 -0.26673 -0.24610 -0.24210 -0.20544 0.04872 0.08255 0.09077 0.09625 0.10245 0.10881 0.11613 0.12409 0.13230 0.14502 0.15518 0.15561 0.15875 0.17065 0.17789 0.18036 0.18688 0.19074 0.19415 0.19737 0.19892 0.20195 0.21537 0.21965 0.23207 0.23244 0.24372 0.25010 0.26195 0.27574 0.28365 0.29419 0.31497 0.32620 0.33287 0.34581 0.34889 0.35466 0.37114 0.37186 0.38723 0.39606 0.42080 0.43027 0.44367 0.46323 0.48307 0.48547 0.48736 0.50090 0.50810 0.52671 0.54094 0.55288 0.56514 0.60581 0.65582 0.70276 0.72881 0.78837 0.80449 0.80959 0.82908 0.83146 0.89650 0.91096 0.93702 0.96223 0.97715 0.98814 1.01304 1.03762 1.04058 1.05222 1.08137 1.10992 1.12963 1.14965 1.15765 1.17004 1.17774 1.19027 1.19109 1.19446 1.20999 1.21807 1.38185 1.41551 1.42518 1.46947 1.53044 1.76594 22.43933 22.55210 22.58728 22.60586 22.63805 22.67487 22.68036 22.69508 22.70408 22.71003 41.53960 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 O 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 -0.438873 -0.016935 -0.022619 -0.511165 -0.466594 -0.463109 -0.457366 -0.080998 -0.444699 -0.402181 -0.402239 0.200074 0.190624 0.218644 0.185424 0.201931 0.199152 0.200215 0.195389 0.196537 0.193696 0.221251 0.180618 0.221105 0.193640 0.198934 0.192265 0.198920 0.318360 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.120513 0.183139 0.168005 -0.107097 -0.065512 -0.067505 -0.067133 0.140253 -0.042977 -0.009607 -0.011053 0.00000 7.53670760e-01 2.45839855e-01 4.43095163e-01 1.21560526e+02 4.89084904e-02 1.03293166e+02 -1.57229401e+00 -8.74238609e-01 8.90890668e+01 -42.3044 -23.9918 -12.1934 0.0005 0.0007 0.0010 82.4221 118.1500 182.8338 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 82.3365 118.1489 182.8302 222.2895 234.7509 302.4466 308.6200 326.3879 342.7520 363.5792 401.9058 435.3518 457.7002 487.7697 518.3569 579.6874 742.8362 793.4621 832.1069 833.7981 856.3427 864.5244 901.5333 918.6390 955.3354 971.3102 994.3754 1000.3066 1040.4953 1052.5295 1054.7086 1081.6615 1101.3673 1108.1689 1125.1704 1133.6697 1142.5131 1181.9550 1195.7812 1227.7312 1243.4288 1249.0197 1261.2768 1281.5850 1283.7314 1301.1943 1306.4131 1323.5431 1327.7445 1334.1229 1340.0261 1340.6834 1343.9659 1347.6081 1355.8672 1372.5518 1452.6514 1457.5526 1460.4539 1463.6278 1466.4381 1468.4956 1474.0452 2910.1387 2923.1292 2938.6742 2949.7348 2950.8172 2953.8888 2959.8126 2962.7000 2963.4254 3011.9565 3014.9604 3016.7505 3023.1145 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