Gaussian 09 GINC-KIMIK2032 CBGUSER 000182344 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.0951 0 1 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,2,1/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s6s7;s5;s4;s9;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25199.inp" -scrdir="/scratch/" chk=000182344.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182344 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 16 16 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 15.9949146 15.9949146 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 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 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 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 3 4 4 5 5 6 12 7 10 9 13 8 14 15 8 16 17 18 19 11 20 21 22 23 24 25 26 27 1.4544 1.4528 1.4558 1.4619 1.5594 1.5347 1.1029 1.5369 1.5087 1.5259 1.1112 1.5394 1.1035 1.109 1.5367 1.1068 1.1051 1.1048 1.1143 1.525 1.1065 1.1155 1.0952 1.098 1.101 1.0954 1.0996 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 5 5 6 1 1 1 2 2 7 2 2 2 3 3 9 3 3 3 8 8 14 4 4 4 8 8 16 6 6 6 7 7 18 5 5 5 11 11 20 4 4 4 22 22 23 9 9 9 25 25 26 1 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 4 5 5 6 12 6 12 12 2 7 10 7 10 10 3 9 13 9 13 13 8 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 103.9123 108.8009 100.3239 106.9732 105.0243 115.3312 114.0497 113.3896 103.0296 108.4017 108.9627 110.3649 108.5998 116.6119 102.9514 108.7076 104.6018 116.8224 110.6443 111.9799 111.2474 110.9682 108.0454 110.4441 109.5039 106.4787 111.3336 108.5313 109.8414 110.089 110.0604 106.8712 112.5975 109.9374 109.0541 109.8744 108.6816 106.4986 111.6415 109.8985 108.8578 110.2851 109.5303 106.4816 112.2175 110.8114 110.3238 108.8098 107.4258 107.0588 112.0535 110.7203 111.3303 107.3487 107.6608 107.5147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 5 5 5 4 4 4 1 1 1 6 6 6 12 12 12 1 1 1 5 5 5 12 12 12 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 7 7 7 2 2 2 3 3 3 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 20 20 20 21 21 21 1 1 1 1 1 1 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 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 9 9 9 9 9 9 9 9 9 3 3 3 4 4 4 4 4 4 5 5 5 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 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 5 6 12 2 7 10 1 7 10 3 9 13 2 9 13 2 9 13 2 9 13 8 14 15 8 14 15 8 14 15 8 16 17 8 16 17 8 16 17 22 23 24 22 23 24 22 23 24 11 20 21 11 20 21 11 20 21 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 19 25 26 27 25 26 27 25 26 27 -45.1102 75.5733 -163.6513 42.4755 -74.4884 157.6696 -21.6515 93.9127 -137.1063 -5.7211 -130.242 109.985 30.6848 149.702 -80.6043 -83.8045 35.2126 164.9064 142.3902 -98.5926 31.1011 -59.587 177.0216 60.6403 51.0097 -72.3817 171.237 -174.8843 61.7243 -54.657 56.7059 -64.6148 178.8746 -55.4382 -176.7589 66.7304 -179.9458 58.7335 -57.7771 78.0924 -160.0477 -41.6596 -170.367 -48.5071 69.8811 -44.9661 76.8938 -164.718 -77.1195 160.1777 43.9164 167.0077 44.3049 -71.9564 37.9489 -84.7539 158.9848 41.8849 164.751 -78.8327 165.5751 -71.5588 44.8575 -77.4764 45.3897 161.806 -40.1775 -163.0789 80.7534 80.2299 -42.6715 -158.8392 -162.2194 74.8792 -41.2885 -64.412 55.4041 174.9511 58.0696 177.8857 -62.5673 174.9442 -65.2397 54.3073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4733 LenP2D= 16722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.62D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00275 0.00432 0.00436 0.00802 0.01333 0.02216 0.03138 0.03606 0.03656 0.03937 0.04304 0.04525 0.04809 0.04905 0.04944 0.05051 0.05463 0.05549 0.05644 0.05675 0.05833 0.05904 0.06995 0.07649 0.07948 0.08160 0.08223 0.08254 0.08368 0.08893 0.09435 0.10670 0.11160 0.12163 0.12193 0.14717 0.15770 0.15830 0.15981 0.16004 0.16047 0.16113 0.16982 0.18859 0.19688 0.22177 0.24937 0.26646 0.27068 0.28328 0.29267 0.30002 0.30108 0.31609 0.31968 0.32089 0.32438 0.32674 0.32929 0.32972 0.33064 0.33147 0.33170 0.33325 0.33382 0.33572 0.33700 0.33890 0.34075 0.34173 0.34215 0.34394 0.35156 0.37077 RFO step: Lambda=-1.53758542D-07. 1 2 3 0.00102426 0.00000115 0.00000000 0.00000113 0.00000028 0.00000028 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 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 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 2.82391 2.79898 2.83618 2.83237 2.93210 2.91675 2.08284 2.92006 2.87061 2.89719 2.09881 2.93710 2.09293 2.09114 2.92948 2.09153 2.08978 2.09011 2.08725 2.91772 2.09694 2.08828 2.08616 2.08476 2.08240 2.09082 2.08536 2.08820 1.77649 1.86512 1.75035 1.89173 1.85577 2.02850 1.96033 1.95599 1.82522 1.88747 1.90494 1.90225 1.91563 2.01829 1.79280 1.93103 1.87262 2.06176 1.88865 1.90655 1.95467 1.92636 1.86572 1.92514 1.91953 1.86961 1.92923 1.87600 1.91600 1.93785 1.92198 1.88165 1.95958 1.91512 1.91387 1.91952 1.88781 1.86537 1.95742 1.88527 1.91915 1.91574 1.91606 1.86782 1.92835 1.91958 1.91500 1.89922 1.90182 1.89948 1.93797 1.92421 1.94075 1.88113 1.88361 1.89435 -0.84747 1.28619 -2.89104 0.69825 -1.32710 2.74706 -0.26157 1.75348 -2.30303 -0.25955 -2.47573 1.72914 0.67739 2.80730 -1.29955 -1.35660 0.77331 2.94965 2.64163 -1.51165 0.66469 -1.00381 3.12721 1.09969 0.94981 -1.20236 3.05332 -3.04638 1.08464 -0.94287 1.07176 -1.04567 -3.08781 -0.90280 -3.02022 1.22082 -3.07007 1.09569 -0.94645 1.14682 -3.03937 -0.95046 3.13764 -1.04855 1.04036 -0.98525 1.11174 -3.08254 -1.08935 3.08047 1.04787 3.13582 1.02245 -1.01015 0.96833 -1.14503 3.10555 0.71414 2.85440 -1.38492 2.86700 -1.27592 0.76794 -1.35779 0.78247 2.82633 -0.73705 -2.87482 1.37705 1.34333 -0.79444 -2.82576 -2.85714 1.28828 -0.74304 -1.04850 1.03510 3.13706 1.04722 3.13082 -1.05040 3.09572 -1.10387 0.99809 0.00003 0.00017 0.00001 0.00013 -0.00005 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00001 -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 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00029 0.00002 0.00012 -0.00017 0.00004 0.00002 0.00001 0.00016 0.00009 -0.00004 0.00007 -0.00002 -0.00007 -0.00002 -0.00005 0.00000 0.00000 0.00004 0.00000 -0.00008 0.00006 -0.00003 0.00002 -0.00003 0.00001 0.00004 0.00000 -0.00013 -0.00024 -0.00004 0.00011 0.00010 -0.00007 -0.00001 -0.00005 0.00018 0.00001 -0.00005 -0.00018 0.00006 0.00001 0.00010 0.00006 -0.00034 -0.00040 0.00027 0.00029 0.00005 -0.00024 0.00022 -0.00008 0.00003 0.00003 -0.00008 -0.00003 -0.00009 0.00003 0.00003 0.00014 0.00006 -0.00008 -0.00005 0.00002 -0.00001 0.00006 0.00004 0.00004 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1.95583 1.82539 1.88743 1.90471 1.90204 1.91583 2.01840 1.79285 1.93088 1.87247 2.06150 1.88878 1.90690 1.95482 1.92612 1.86583 1.92504 1.91959 1.86965 1.92911 1.87594 1.91601 1.93788 1.92197 1.88180 1.95965 1.91498 1.91388 1.91946 1.88783 1.86547 1.95746 1.88540 1.91849 1.91606 1.91607 1.86799 1.92803 1.91954 1.91494 1.89927 1.90202 1.89965 1.93796 1.92416 1.94088 1.88129 1.88358 1.89414 -0.84751 1.28613 -2.89126 0.69783 -1.32735 2.74685 -0.26088 1.75412 -2.30226 -0.26027 -2.47609 1.72853 0.67799 2.80759 -1.29886 -1.35599 0.77361 2.95035 2.64242 -1.51117 0.66556 -1.00368 3.12754 1.10005 0.95000 -1.20197 3.05372 -3.04624 1.08498 -0.94252 1.07195 -1.04541 -3.08770 -0.90269 -3.02005 1.22084 -3.07014 1.09569 -0.94660 1.14420 -3.04216 -0.95310 3.13522 -1.05114 1.03792 -0.98772 1.10911 -3.08502 -1.09056 3.07874 1.04623 3.13485 1.02096 -1.01155 0.96707 -1.14681 3.10386 0.71397 2.85410 -1.38517 2.86654 -1.27652 0.76740 -1.35823 0.78190 2.82581 -0.73701 -2.87461 1.37716 1.34323 -0.79437 -2.82579 -2.85703 1.28855 -0.74286 -1.04963 1.03413 3.13588 1.04650 3.13027 -1.05117 3.09539 -1.10403 0.99771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000021 0.005270 0.001024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.583863e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 3 4 4 5 5 6 12 7 10 9 13 8 14 15 8 16 17 18 19 11 20 21 22 23 24 25 26 27 1.4943 1.4812 1.5008 1.4988 1.5516 1.5435 1.1022 1.5452 1.5191 1.5331 1.1106 1.5542 1.1075 1.1066 1.5502 1.1068 1.1059 1.106 1.1045 1.544 1.1097 1.1051 1.1039 1.1032 1.102 1.1064 1.1035 1.105 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 1 1 1 5 5 6 1 1 1 2 2 7 2 2 2 3 3 9 3 3 3 8 8 14 4 4 4 8 8 16 6 6 6 7 7 18 5 5 5 11 11 20 4 4 4 22 22 23 9 9 9 25 25 26 1 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 4 5 5 6 12 6 12 12 2 7 10 7 10 10 3 9 13 9 13 13 8 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 101.7856 106.8636 100.2876 108.3884 106.3276 116.2244 112.3186 112.0701 104.5772 108.1439 109.1452 108.9911 109.7577 115.6395 102.7197 110.6396 107.2931 118.1302 108.2114 109.237 111.9944 110.3723 106.8979 110.3026 109.9812 107.1205 110.5368 107.4869 109.7786 111.0306 110.1211 107.8103 112.2759 109.728 109.6567 109.9805 108.1634 106.878 112.1517 108.0181 109.959 109.7637 109.7824 107.0183 110.4862 109.9841 109.7213 108.8171 108.9661 108.8321 111.0375 110.2489 111.1967 107.7809 107.9228 108.5384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 3 3 3 5 5 5 4 4 4 1 1 1 6 6 6 12 12 12 1 1 1 5 5 5 12 12 12 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 7 7 7 2 2 2 3 3 3 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 20 20 20 21 21 1 1 1 1 1 1 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 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 9 9 9 9 9 9 9 9 3 3 3 4 4 4 4 4 4 5 5 5 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 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 5 6 12 2 7 10 1 7 10 3 9 13 2 9 13 2 9 13 2 9 13 8 14 15 8 14 15 8 14 15 8 16 17 8 16 17 8 16 17 22 23 24 22 23 24 22 23 24 11 20 21 11 20 21 11 20 21 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 19 25 26 27 25 26 27 25 26 -48.5565 73.6933 -165.6441 40.0067 -76.0372 157.3951 -14.9867 100.467 -131.9538 -14.871 -141.8491 99.0722 38.8116 160.8465 -74.4587 -77.7273 44.3076 169.0023 151.3542 -86.6109 38.0838 -57.514 179.1757 63.0077 54.4204 -68.89 174.9421 -174.5444 62.1452 -54.0227 61.4072 -59.9124 -176.9183 -51.7265 -173.0461 69.948 -175.9022 62.7782 -54.2277 65.7079 -174.1431 -54.4575 179.7735 -60.0775 59.6081 -56.4508 63.6982 -176.6163 -62.415 176.4981 60.0388 179.6692 58.5823 -57.8771 55.4814 -65.6056 177.9351 40.9174 163.5453 -79.3501 164.267 -73.1051 43.9996 -77.7956 44.8322 161.9369 -42.2298 -164.7149 78.8993 76.967 -45.5181 -161.9039 -163.7021 73.8129 -42.5729 -60.0747 59.3068 179.7403 60.0014 179.3829 -60.1836 177.3714 -63.247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,2,1/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s6s7;s5;s4;s9;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276750 0.000000 1.454384 2.364502 0.000000 1.452814 1.455771 2.289532 0.000000 2.315161 1.461901 1.559432 2.372379 0.000000 2.402828 3.161906 1.534666 2.860401 2.614363 0.000000 2.425344 2.457313 2.872589 1.536864 3.213000 2.559112 0.000000 2.882457 2.910014 2.537141 2.538070 3.019347 1.539361 1.536709 0.000000 3.682332 2.428305 2.628274 3.524261 1.525946 3.021347 3.884583 3.222583 0.000000 2.410667 2.407589 3.607202 1.508694 3.557847 4.316325 2.591404 3.925863 4.789645 0.000000 4.813792 3.096946 3.947875 4.476540 2.523999 4.532458 5.021040 4.583899 1.525000 5.462309 0.000000 2.040392 3.282825 1.102883 3.220623 2.247214 2.217065 3.902491 3.518350 3.248805 4.352160 4.460665 0.000000 2.745004 2.047185 2.210987 2.992955 1.111198 3.548413 4.129863 4.100290 2.198307 3.840574 2.653081 2.462783 0.000000 3.376647 3.825260 2.187484 3.830163 2.985383 1.103542 3.500048 2.184986 2.901221 5.319896 4.404473 2.588977 3.877259 0.000000 2.628952 3.997316 2.153980 3.349285 3.537745 1.109040 2.951793 2.177058 4.106388 4.643237 5.612385 2.503138 4.352056 1.772596 0.000000 2.696459 3.400156 3.411691 2.160620 4.088589 2.981764 1.106828 2.180590 4.881829 2.833332 6.080962 4.292329 4.933249 3.993215 2.960031 0.000000 3.386146 2.769786 3.812008 2.176273 3.800957 3.491908 1.105113 2.178939 4.249618 2.846274 5.166329 4.885057 4.702309 4.299698 3.975133 1.776605 0.000000 3.774249 3.985426 3.478938 3.476014 4.102509 2.179463 2.176325 1.104799 4.161157 4.739035 5.518211 4.348392 5.184872 2.601073 2.423636 2.413976 2.616246 0.000000 3.512733 2.781987 2.935946 2.948540 2.867903 2.175142 2.167968 1.114295 2.593137 4.322863 3.810948 3.940774 3.972102 2.423258 3.076136 3.067822 2.389616 1.778050 0.000000 4.103988 3.366602 2.781925 4.263201 2.168442 2.991597 4.519094 3.568462 1.106480 5.616816 2.172539 3.113899 2.706176 2.508974 3.994620 5.411967 5.022310 4.371088 3.049195 0.000000 3.891627 2.544326 2.974865 3.454267 2.161747 2.869107 3.385942 2.588132 1.115478 4.776342 2.169629 3.810636 3.083480 2.772197 3.970954 4.417941 3.580222 3.405831 1.697108 1.780147 0.000000 2.841920 3.374681 4.183003 2.173754 4.442572 4.676933 2.786261 4.234669 5.670898 1.095207 6.467447 4.877415 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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 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 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 1.13238 0.85930 0.94497 0.92284 1.13376 1.20288 1.08796 0.34546 0.34876 0.28083 1.13235 0.85933 0.94085 0.92341 0.96433 1.23626 1.23126 0.17745 0.41059 0.40880 1.17444 0.81394 0.74577 0.57391 0.75094 0.84947 0.95319 0.04442 0.04241 0.22437 1.17460 0.81383 0.77261 0.38198 0.77386 0.90382 0.77185 -0.04286 0.03022 0.02516 1.17446 0.81398 0.74702 0.54614 0.85542 0.85140 0.84102 0.02630 0.12144 0.06552 1.17426 0.81422 0.72461 0.61196 0.92126 0.88244 0.87175 0.20385 0.14187 0.05823 1.17426 0.81418 0.72628 0.60731 0.90217 0.87000 0.90643 0.17608 0.09317 0.16970 1.17426 0.81422 0.72067 0.63818 0.90516 0.88925 0.87283 0.17720 0.13154 0.12370 1.17426 0.81419 0.72759 0.60330 0.88264 0.89055 0.90249 0.06901 0.13343 0.15540 1.17417 0.81425 0.72754 0.69571 0.91718 0.88734 0.94201 0.19888 0.16604 0.24260 1.17421 0.81432 0.72431 0.69003 0.89823 0.90265 0.92275 0.18184 0.19044 0.22885 0.51831 0.24519 0.51693 0.26810 0.51456 0.28256 0.51078 0.26642 0.51141 0.27732 0.51254 0.27398 0.51540 0.26923 0.51478 0.26711 0.51439 0.28748 0.51150 0.28333 0.51280 0.26753 0.50881 0.26199 0.50736 0.24906 0.51517 0.27449 0.51086 0.24674 0.51539 0.26686 0.6164 1.6644 -0.4598 1.8335 -65.9786 -67.0545 -68.4261 1.4891 4.2732 0.0299 1.1745 0.0986 -1.2730 1.4891 4.2732 0.0299 -9.6911 4.9707 5.0853 -7.8071 -0.2113 -2.6054 3.5985 2.7280 4.2345 -1.5567 -1218.5442 -665.9304 -358.8834 -11.9714 17.0136 -13.2380 1.1625 22.5738 7.8924 -309.8054 -270.5013 -166.8336 -3.3292 6.1480 -6.4451 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 0 140.0951 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,2,1/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s6s7;s5;s4;s9;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359095 0.000000 1.494348 2.382866 0.000000 1.481158 1.500840 2.308910 0.000000 2.338526 1.498827 1.551601 2.409178 0.000000 2.463856 3.125131 1.543476 2.875867 2.627984 0.000000 2.450918 2.479849 2.898510 1.545228 3.301520 2.577888 0.000000 2.938836 2.865747 2.568051 2.543928 3.095621 1.554247 1.550214 0.000000 3.768799 2.493375 2.645948 3.672350 1.533126 3.131555 4.168883 3.500584 0.000000 2.444831 2.470114 3.646163 1.519063 3.583498 4.355258 2.593582 3.935914 4.903153 0.000000 4.849630 3.023815 3.991895 4.478716 2.553326 4.601098 5.121649 4.697202 1.543988 5.406688 0.000000 2.091403 3.329349 1.102191 3.260516 2.218373 2.208068 3.925348 3.535669 3.155450 4.429082 4.492115 0.000000 2.670841 2.114163 2.172125 2.965662 1.110644 3.543775 4.159261 4.148748 2.169341 3.792057 2.757097 2.414333 0.000000 3.434409 3.743236 2.190689 3.830818 2.968305 1.107529 3.519490 2.199287 2.941778 5.339994 4.454235 2.573074 3.875182 0.000000 2.688561 3.990346 2.144704 3.386411 3.535651 1.106584 2.976425 2.194456 4.182610 4.720918 5.668960 2.467537 4.310248 1.781214 0.000000 2.660231 3.420742 3.388413 2.154187 4.127134 2.983257 1.106788 2.204449 5.117255 2.845005 6.157459 4.259327 4.890717 4.008695 2.969471 0.000000 3.414202 2.807470 3.855035 2.183380 3.930315 3.516112 1.105866 2.192163 4.613765 2.816357 5.313281 4.924936 4.784586 4.325315 3.998363 1.787919 0.000000 3.827753 3.946224 3.502619 3.489734 4.174957 2.190791 2.190489 1.106040 4.445761 4.760916 5.647820 4.352390 5.229869 2.622808 2.438476 2.459688 2.624198 0.000000 3.558828 2.689873 2.974751 2.923624 2.965550 2.188747 2.165793 1.104528 2.952014 4.283739 3.958975 3.970940 4.068185 2.437813 3.086811 3.079242 2.397917 1.775579 0.000000 4.212130 3.437739 2.877789 4.452355 2.152731 3.357746 4.947846 4.108262 1.109654 5.721926 2.184927 3.010971 2.515348 2.907170 4.286202 5.791779 5.525980 4.962558 3.693284 0.000000 4.031838 2.745562 2.901596 3.756866 2.174462 2.815354 3.825187 2.884518 1.105071 5.105878 2.181746 3.582663 3.088191 2.496148 3.907609 4.797382 4.174131 3.685457 2.141119 1.780534 0.000000 2.748551 3.436190 4.138417 2.167965 4.418768 4.689813 2.836111 4.281754 5.786238 1.103949 6.428833 4.834487 4.648039 5.757853 4.810952 2.643121 3.117521 4.931268 4.841364 6.537261 5.918048 0.000000 3.404743 2.717639 4.416930 2.161037 4.092188 4.978384 2.883302 4.262905 5.203709 1.103205 5.474676 5.302255 4.368117 5.898473 5.457690 3.276976 2.665690 5.033935 4.409916 6.148670 5.313571 1.794831 0.000000 2.644809 2.709297 3.817430 2.156754 3.586438 4.848360 3.528890 4.700440 4.978767 1.101957 5.344564 4.410793 3.459893 5.772748 5.236161 3.813458 3.836410 5.619271 4.986044 5.715691 5.406600 1.795484 1.793379 0.000000 5.052310 3.426282 4.292689 4.846825 2.822460 5.191473 5.749086 5.471762 2.198758 5.601810 1.106416 4.603365 2.567913 5.104484 6.191667 6.727517 6.014585 6.484259 4.863704 2.538551 3.106951 6.638558 5.743620 5.318173 0.000000 4.860189 2.680372 4.277278 4.169204 2.803101 4.836165 4.778960 4.599721 2.186560 4.917402 1.103523 4.968796 3.093198 4.871324 5.912315 5.854643 4.765094 5.548520 3.802905 3.101595 2.544330 5.977972 4.785863 4.929168 1.785392 0.000000 5.824367 4.020680 4.831572 5.451916 3.515983 5.225914 5.914664 5.295646 2.199721 6.439241 1.105027 5.282204 3.779260 4.875206 6.305090 6.969010 6.044377 6.131670 4.437673 2.541396 2.520444 7.451422 6.449547 6.430349 1.788218 1.792834 0.000000 1.5750416 0.9602898 0.8001490 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4724 LenP2D= 16663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.63D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -502.067564018173 -502.146873959711 -0.079309941538 -502.324491721131 -0.177617761420 -502.328681057778 -0.004189336647 -502.332037914731 -0.003356856953 -502.332089703990 -0.000051789260 -502.332097669041 -0.000007965051 -502.332098527142 -0.000000858101 -502.332358187609 -0.000259660467 -502.332359041618 -0.000000854009 -502.332359006684 0.000000034935 -502.332359071457 -0.000000064773 -502.332359074140 -0.000000002683 -502.332359074383 -0.000000000243 -502.332359074394 -0.000000000011 -502.332359074389 0.000000000005 -502.332359074 16 5.002523923205e+02 -2.584349581842e+03 8.754505043091e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42503998e-01 6.54835857e-01 -1.80913901e-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 8 8 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 -0.022507552 -0.005025909 0.018508364 0.006292564 -0.015585976 -0.019907780 0.005328851 0.003471858 0.003326286 -0.009052567 -0.002302039 -0.001355709 0.005774584 0.006005580 0.006663880 0.002188063 0.009145736 0.003553330 -0.008651957 -0.001425059 -0.005939865 0.006689844 0.002910268 -0.009767588 0.003526775 0.005966529 -0.001357396 -0.004476200 -0.008161454 0.001062496 0.002453532 -0.003861474 -0.004703340 0.004510075 0.001954467 -0.002298405 0.003395614 0.006849490 0.002452400 0.002076240 0.001504761 -0.000681212 0.001366056 -0.002217276 0.001413685 -0.000265925 -0.001410752 0.001653527 0.000114137 -0.000927443 -0.000413619 -0.000229002 0.000438087 -0.000416755 -0.009063594 0.002878754 0.001701574 0.001575930 0.000684021 0.001615043 0.005278025 -0.003875730 0.007862087 -0.005275307 0.002686803 -0.001193463 0.000548929 0.000338423 -0.004399339 0.002582506 0.001364080 0.001739287 0.002794592 -0.001470529 0.006380732 -0.002089457 -0.002417706 -0.001709523 0.005115241 0.002482488 -0.003788697 0.022507552 0.005929728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -502.342138852316 -502.342198626765 -0.000059774450 -502.342155290837 0.000043335929 -502.342154867988 0.000000422849 -502.342155811378 -0.000000943391 -502.342155849883 -0.000000038505 -502.342155863009 -0.000000013126 -502.342155863587 -0.000000000578 -502.342155863634 -0.000000000047 -502.342155863637 -0.000000000003 -502.342155864 10 4.997943446916e+02 -2.566518378424e+03 8.668828189196e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 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 -18.760216 -18.751787 -9.990440 -9.949425 -9.945503 -9.897914 -9.897286 -9.894719 -9.891218 -9.880336 -9.879029 -0.971658 -0.880125 -0.734405 -0.718720 -0.684956 -0.635269 -0.606209 -0.567485 -0.545417 -0.506721 -0.492996 -0.454287 -0.419746 -0.410894 -0.401845 -0.386193 -0.377653 -0.363153 -0.351610 -0.348428 -0.339368 -0.334245 -0.323161 -0.310614 -0.308268 -0.296342 -0.288655 -0.281294 -0.268553 -0.264010 -0.207168 -0.196403 0.058211 0.061432 0.079062 0.093013 0.106512 0.109306 0.116340 0.124014 0.128848 0.136971 0.143812 0.146587 0.155532 0.165496 0.170142 0.174648 0.178548 0.184966 0.192925 0.197773 0.199981 0.205985 0.212597 0.217267 0.227596 0.239061 0.244992 0.252961 0.279723 0.281777 0.290043 0.295421 0.304573 0.318217 0.333121 0.335380 0.356206 0.361355 0.367647 0.384612 0.397070 0.412167 0.430402 0.437265 0.448815 0.460782 0.476591 0.483309 0.510966 0.528911 0.544922 0.561953 0.587725 0.631761 0.703505 0.728462 0.798935 0.850862 0.861705 0.880241 0.899584 0.924967 0.941662 0.977891 0.993141 1.005880 1.026946 1.044296 1.065075 1.082008 1.088374 1.095635 1.108729 1.112866 1.126081 1.139035 1.161023 1.190873 1.193064 1.228759 1.242364 1.282508 1.297788 1.358645 1.385736 1.508076 1.743691 1.850719 22.422105 22.515192 22.581200 22.603182 22.625005 22.647924 22.657059 22.662298 22.687120 41.563207 41.603850 29.116903 29.117135 15.961418 15.958204 15.959071 15.957402 15.957459 15.958153 15.956424 15.954747 15.957412 2.204285 2.739805 1.475474 1.457296 1.457944 1.481158 1.514275 1.510890 1.430902 1.513197 1.635451 1.096186 1.154606 1.173403 1.227091 1.182183 1.120758 1.147447 1.356221 1.250934 1.287848 1.254924 1.342704 1.354716 1.306348 1.219500 1.414250 1.212497 1.676071 2.290002 2.298138 2.256342 2.082812 1.937792 1.372270 1.072535 1.205001 1.160522 1.240416 1.265738 1.822041 1.295972 1.251039 1.283420 1.508479 1.166869 1.357401 1.386077 1.235694 1.287402 1.122174 1.189450 1.205350 1.185710 1.339933 1.214529 1.553326 1.579996 1.488237 1.474209 1.339736 1.462749 1.520293 1.783164 1.496785 1.331521 1.762815 1.503569 2.043837 2.031855 2.151662 1.981163 2.099275 2.056334 2.714433 1.945171 2.353765 2.183048 2.259753 2.166864 1.892870 1.778456 1.878201 1.697643 1.855191 1.722252 2.409438 2.045692 2.454821 2.904239 2.838357 2.762910 2.972404 3.017241 2.954791 3.012678 3.054325 2.923137 2.958254 2.752898 2.702666 2.834712 2.734254 2.727670 2.701305 2.690957 2.957943 2.816738 2.722358 2.781717 2.815662 2.797305 2.745324 2.874756 2.821460 2.759212 2.890921 2.999399 5.304352 5.439624 57.414877 57.420744 57.412699 57.405372 57.391872 57.386067 57.392625 57.378924 57.371055 105.841991 105.844604 4.997943446916D+02 PT1162.200S 2017-10-17T08:06:51.000+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 O O 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 -0.259146 -0.284617 -0.172854 0.394920 -0.042715 -0.404447 -0.439580 -0.447012 -0.352849 -0.765711 -0.727613 0.236497 0.214964 0.202876 0.222807 0.211279 0.213482 0.215369 0.218118 0.198125 0.205173 0.219669 0.229200 0.243577 0.210333 0.242398 0.217758 0.00000 -9.89791 -9.89729 -9.89472 -9.89122 -9.88034 -9.87903 -0.97166 -0.88012 -0.73440 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22.62501 22.64792 22.65706 22.66230 22.68712 41.56321 41.60385 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 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 -18.76022 -18.75179 -9.99044 -9.94943 -9.94550 -9.89791 -9.89729 -9.89472 -9.89122 -9.88034 -9.87903 -0.97166 -0.88012 -0.73440 -0.71872 -0.68496 -0.63527 -0.60621 -0.56749 -0.54542 -0.50672 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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 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 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 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 1.13248 0.85923 0.95003 0.93873 1.13395 1.17608 1.07802 0.36089 0.34824 0.29484 1.13245 0.85926 0.94568 0.94296 0.94870 1.25165 1.19062 0.20494 0.43132 0.40114 1.17448 0.81393 0.74454 0.58608 0.74945 0.84114 0.94615 0.04675 0.04812 0.21861 1.17468 0.81380 0.76869 0.41642 0.75498 0.90137 0.75842 -0.02048 0.02905 0.02556 1.17449 0.81400 0.74548 0.55215 0.85579 0.84993 0.82672 0.01568 0.10777 0.04847 1.17428 0.81424 0.72386 0.62011 0.91796 0.87862 0.86874 0.19480 0.14667 0.06888 1.17428 0.81419 0.72632 0.61448 0.89733 0.86610 0.90434 0.17082 0.10034 0.16249 1.17428 0.81424 0.72136 0.64114 0.90204 0.88445 0.87178 0.17107 0.11797 0.13358 1.17428 0.81423 0.72608 0.62120 0.87087 0.88887 0.90734 0.08977 0.14141 0.16529 1.17420 0.81426 0.72720 0.70216 0.91554 0.88173 0.93643 0.19953 0.16138 0.23167 1.17425 0.81436 0.72398 0.69174 0.89960 0.88804 0.91715 0.19531 0.16922 0.22132 0.51859 0.24784 0.51710 0.27667 0.51255 0.28404 0.51215 0.26850 0.51092 0.27941 0.51242 0.27788 0.51474 0.27559 0.51520 0.25837 0.51214 0.29062 0.51524 0.27070 0.50809 0.27395 0.50754 0.27130 0.50717 0.25154 0.51062 0.28403 0.50861 0.24635 0.51133 0.27622 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 O O 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 -0.272479 -0.308707 -0.169254 0.377507 0.009511 -0.408158 -0.430681 -0.431915 -0.399328 -0.744085 -0.694965 0.233575 0.206223 0.203417 0.219353 0.209662 0.209700 0.209664 0.226427 0.197237 0.214055 0.217956 0.221157 0.241292 0.205345 0.245038 0.212451 0.00000 2.39486784e-01 6.36388043e-01 -1.36762725e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6087 1.6175 -0.3476 1.7629 -65.3838 -66.7359 -68.7384 1.7797 4.6552 0.1111 1.5689 0.2168 -1.7857 1.7797 4.6552 0.1111 -8.4206 3.1259 5.6300 -7.4849 -0.5737 -1.5243 3.3864 2.2716 5.0499 -1.9593 -1250.3158 -682.8002 -364.2949 -3.5461 3.6191 -8.8770 -1.2156 15.0211 10.4263 -319.9737 -277.9196 -168.2785 -2.6603 4.1304 -3.3845 0 -502.3421559 4.126E-9 4.442E-5 1.1664434,0.1612024,-1.3276457,1.3231781,3.4610346,0.082593 C01 [X(C9H16O2)] 0.2394868 0.636388 -0.1367627 @ -0.000045515 0.000066851 0.000189222 -0.000036224 -0.000058912 -0.000153911 0.000091215 -0.000052034 -0.000020707 0.000020039 -0.000061737 -0.000137782 0.000034614 0.000106889 0.000118460 -0.000029036 0.000007604 0.000043492 -0.000010652 0.000015849 -0.000022986 0.000002907 -0.000015323 -0.000031787 0.000052808 -0.000000240 0.000024738 -0.000016865 -0.000071439 0.000046694 -0.000016355 0.000012172 0.000019032 0.000002612 0.000017140 0.000006052 -0.000024119 -0.000006104 -0.000029340 0.000005709 -0.000015521 0.000012024 0.000003715 -0.000001258 0.000010813 0.000012790 -0.000007749 0.000021712 -0.000001502 0.000003077 -0.000003190 -0.000014763 0.000005115 0.000024998 -0.000006154 0.000005666 0.000007273 -0.000014971 0.000007095 -0.000003550 -0.000045582 -0.000014539 0.000002396 0.000005335 0.000012511 -0.000003316 0.000000371 0.000010640 -0.000023115 0.000016597 0.000010178 -0.000018379 0.000010159 0.000015094 -0.000012709 -0.000003024 0.000009659 -0.000035090 0.000005891 -0.000000684 -0.000031045 140.0951 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,2,1/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s6s7;s5;s4;s9;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000182344 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,2,1/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s6s7;s5;s4;s9;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25762.inp" -scrdir="/scratch/" chk=000182344-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 000182344 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 16 16 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 15.9949146 15.9949146 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 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 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| 0.000285 0.000076 0.010614 0.003305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.106892e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 697.4990907360 142 328 142 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 27 27 27 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 0 140.0951 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,2,1/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s6s7;s5;s4;s9;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359095 0.000000 1.494348 2.382866 0.000000 1.481157 1.500841 2.308909 0.000000 2.338526 1.498827 1.551600 2.409178 0.000000 2.463856 3.125131 1.543476 2.875867 2.627984 0.000000 2.450917 2.479849 2.898510 1.545228 3.301520 2.577888 0.000000 2.938836 2.865746 2.568051 2.543928 3.095621 1.554248 1.550214 0.000000 3.768799 2.493375 2.645948 3.672350 1.533126 3.131556 4.168883 3.500584 0.000000 2.444831 2.470114 3.646163 1.519063 3.583498 4.355258 2.593582 3.935914 4.903153 0.000000 4.849630 3.023814 3.991894 4.478716 2.553326 4.601097 5.121649 4.697202 1.543987 5.406687 0.000000 2.091404 3.329349 1.102192 3.260516 2.218373 2.208069 3.925349 3.535669 3.155451 4.429082 4.492115 0.000000 2.670841 2.114163 2.172125 2.965661 1.110644 3.543775 4.159260 4.148748 2.169341 3.792056 2.757097 2.414333 0.000000 3.434408 3.743236 2.190689 3.830818 2.968305 1.107529 3.519491 2.199287 2.941779 5.339993 4.454235 2.573074 3.875182 0.000000 2.688561 3.990346 2.144705 3.386411 3.535650 1.106584 2.976426 2.194457 4.182610 4.720918 5.668960 2.467538 4.310248 1.781214 0.000000 2.660231 3.420743 3.388413 2.154188 4.127135 2.983258 1.106788 2.204450 5.117256 2.845006 6.157459 4.259329 4.890717 4.008695 2.969471 0.000000 3.414201 2.807470 3.855035 2.183380 3.930315 3.516113 1.105866 2.192163 4.613766 2.816357 5.313281 4.924937 4.784586 4.325316 3.998364 1.787919 0.000000 3.827752 3.946223 3.502618 3.489734 4.174956 2.190790 2.190489 1.106040 4.445761 4.760915 5.647819 4.352390 5.229868 2.622807 2.438476 2.459687 2.624199 0.000000 3.558828 2.689873 2.974751 2.923624 2.965550 2.188747 2.165794 1.104528 2.952014 4.283740 3.958975 3.970941 4.068184 2.437813 3.086812 3.079243 2.397918 1.775579 0.000000 4.212131 3.437739 2.877789 4.452355 2.152732 3.357746 4.947847 4.108262 1.109654 5.721926 2.184926 3.010971 2.515348 2.907171 4.286202 5.791780 5.525981 4.962558 3.693284 0.000000 4.031837 2.745562 2.901596 3.756866 2.174462 2.815354 3.825187 2.884518 1.105071 5.105878 2.181746 3.582664 3.088191 2.496148 3.907609 4.797383 4.174131 3.685456 2.141119 1.780534 0.000000 2.748550 3.436190 4.138417 2.167965 4.418768 4.689813 2.836111 4.281753 5.786238 1.103949 6.428832 4.834488 4.648038 5.757853 4.810952 2.643121 3.117520 4.931268 4.841364 6.537261 5.918047 0.000000 3.404743 2.717639 4.416930 2.161037 4.092188 4.978385 2.883303 4.262905 5.203709 1.103206 5.474676 5.302256 4.368117 5.898474 5.457691 3.276977 2.665690 5.033936 4.409916 6.148671 5.313572 1.794831 0.000000 2.644810 2.709297 3.817431 2.156754 3.586439 4.848361 3.528890 4.700440 4.978768 1.101956 5.344564 4.410794 3.459893 5.772749 5.236162 3.813458 3.836410 5.619271 4.986045 5.715692 5.406601 1.795484 1.793379 0.000000 5.052310 3.426282 4.292688 4.846825 2.822460 5.191472 5.749086 5.471761 2.198757 5.601809 1.106416 4.603364 2.567913 5.104484 6.191667 6.727517 6.014585 6.484258 4.863704 2.538551 3.106951 6.638558 5.743620 5.318173 0.000000 4.860189 2.680372 4.277278 4.169204 2.803101 4.836165 4.778961 4.599721 2.186560 4.917403 1.103523 4.968796 3.093197 4.871324 5.912315 5.854644 4.765094 5.548520 3.802905 3.101595 2.544330 5.977972 4.785864 4.929168 1.785392 0.000000 5.824367 4.020679 4.831571 5.451915 3.515983 5.225913 5.914664 5.295646 2.199720 6.439241 1.105026 5.282203 3.779260 4.875207 6.305090 6.969010 6.044377 6.131669 4.437672 2.541396 2.520444 7.451421 6.449547 6.430349 1.788218 1.792833 0.000000 C9H16O2 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 0 140.0951 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,2,1/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s6s7;s5;s4;s9;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5750419 0.9602898 0.8001491 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= 4851 NPrTT= 24150 LenC2= 4724 LenP2D= 16663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.63D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -502.085674916384 -502.159645216685 -0.073970300301 -502.331618646235 -0.171973429550 -502.337575851165 -0.005957204931 -502.342120372988 -0.004544521822 -502.342200348574 -0.000079975586 -502.342214075368 -0.000013726794 -502.342216098328 -0.000002022960 -502.342145832346 0.000070265982 -502.342146132616 -0.000000300269 -502.342146110215 0.000000022400 -502.342146157901 -0.000000047686 -502.342146159986 -0.000000002085 -502.342146160087 -0.000000000101 -502.342146160101 -0.000000000014 -502.342146160111 -0.000000000011 -502.342146160 16 4.997944263449e+02 -2.566518625603e+03 8.668829623622e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016697. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.07D-15 1.19D-09 XBig12= 8.88D+01 1.55D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.07D-15 1.19D-09 XBig12= 1.18D+01 4.45D-01. 81 vectors produced by pass 2 Test12= 5.07D-15 1.19D-09 XBig12= 2.07D-02 1.39D-02. 81 vectors produced by pass 3 Test12= 5.07D-15 1.19D-09 XBig12= 3.99D-06 2.24D-04. 39 vectors produced by pass 4 Test12= 5.07D-15 1.19D-09 XBig12= 1.34D-10 1.27D-06. 3 vectors produced by pass 5 Test12= 5.07D-15 1.19D-09 XBig12= 6.46D-15 6.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 366 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.324 3.025 96.778 4.159 1.319 88.009 162.518 4.910 148.443 3.472 5.935 151.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1088.200S 2017-10-17T08:11:37.000+02:00 -18.76021 -18.75178 -9.99044 -9.94942 -9.94550 -9.89792 -9.89728 -9.89472 -9.89122 -9.88033 -9.87903 -0.97165 -0.88012 -0.73440 -0.71872 -0.68496 -0.63527 -0.60621 -0.56749 -0.54542 -0.50672 -0.49300 -0.45429 -0.41975 -0.41089 -0.40185 -0.38619 -0.37765 -0.36315 -0.35161 -0.34843 -0.33937 -0.33424 -0.32316 -0.31061 -0.30827 -0.29634 -0.28866 -0.28130 -0.26855 -0.26401 -0.20716 -0.19640 0.05821 0.06143 0.07906 0.09302 0.10651 0.10930 0.11634 0.12402 0.12885 0.13697 0.14381 0.14659 0.15553 0.16550 0.17015 0.17465 0.17855 0.18496 0.19293 0.19777 0.19998 0.20598 0.21260 0.21727 0.22760 0.23906 0.24499 0.25296 0.27972 0.28178 0.29004 0.29542 0.30457 0.31822 0.33312 0.33539 0.35621 0.36137 0.36765 0.38461 0.39707 0.41216 0.43040 0.43727 0.44882 0.46080 0.47661 0.48332 0.51097 0.52891 0.54493 0.56196 0.58774 0.63175 0.70351 0.72840 0.79894 0.85087 0.86171 0.88030 0.89959 0.92497 0.94166 0.97790 0.99314 1.00589 1.02694 1.04429 1.06507 1.08201 1.08837 1.09564 1.10873 1.11287 1.12609 1.13903 1.16102 1.19087 1.19306 1.22876 1.24236 1.28251 1.29778 1.35864 1.38574 1.50809 1.74368 1.85071 22.42211 22.51519 22.58120 22.60318 22.62501 22.64792 22.65706 22.66230 22.68712 41.56322 41.60386 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 O O 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 -0.272427 -0.308700 -0.169544 0.377373 0.009835 -0.408043 -0.430668 -0.431829 -0.399494 -0.744120 -0.694924 0.233594 0.206210 0.203413 0.219366 0.209674 0.209713 0.209648 0.226392 0.197257 0.214056 0.217952 0.221150 0.241297 0.205342 0.245034 0.212443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.272427 -0.308700 0.064050 0.377373 0.216045 0.014737 -0.011281 0.004211 0.011819 -0.063721 -0.032105 0.00000 2.64292851e-01 6.27694847e-01 -1.31656177e-01 1.09323588e+02 3.02528567e+00 9.67775573e+01 4.15919648e+00 1.31943657e+00 8.80088649e+01 -23.8543 -14.4879 0.0005 0.0006 0.0008 2.7692 89.0814 122.7322 154.1458 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 88.7781 122.6975 154.1378 165.5271 212.4900 234.8513 258.2225 269.1294 319.6841 369.8965 413.9225 424.9872 458.0120 487.7944 575.1204 595.7797 693.4542 743.5329 766.7413 782.1464 795.7119 840.7592 851.0013 867.7444 915.6202 927.8440 938.8325 974.8027 1016.0942 1025.3644 1060.5327 1086.4881 1100.7053 1120.1107 1139.7069 1160.9858 1177.0190 1202.0908 1223.0966 1247.5757 1255.7453 1271.3418 1287.0230 1312.5543 1325.2136 1340.1447 1343.2454 1356.9733 1367.4801 1387.9378 1393.6000 1444.5678 1447.4874 1458.5485 1461.4485 1463.7580 1469.1016 1476.0329 1489.0989 2960.4439 2976.5108 2983.1482 2989.0840 2994.0179 3002.3503 3007.8307 3040.4905 3044.9430 3052.5577 3068.1371 3070.4870 3076.6830 3095.4274 3101.7212 3114.3068 2.5495 3.0174 1.8424 1.1509 1.4864 1.7033 1.9646 2.5352 2.8576 2.8605 3.1996 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