Gaussian 09 GINC-KIMIK2063 CBGUSER 000093856 EM64L-G09RevD.01 29-Jun-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 168.10519999999997 0 1 AuxInfo=1/0/N:13,12,9,7,8,5,6,10,4,11,3,2,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:31OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s2s3s10;s2;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6129.inp" -scrdir="/scratch/" chk=000093856.chk nprocshared=4 mem=3GB #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 000093856 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 16 16 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 15.9949146 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 4 10 11 12 11 5 6 14 7 15 16 8 17 18 9 19 20 9 21 22 23 24 11 25 26 13 27 28 29 30 31 1.4236 1.4204 1.3654 1.4312 1.2235 1.5281 1.528 1.0987 1.5251 1.0974 1.094 1.5251 1.0966 1.0978 1.5269 1.0959 1.0971 1.527 1.0969 1.0957 1.0959 1.097 1.5059 1.0922 1.0947 1.5139 1.0957 1.0958 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 1 1 1 5 5 6 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 1 1 1 11 11 25 2 2 3 2 2 2 13 13 27 12 12 12 29 29 30 1 2 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 12 12 12 12 12 12 13 13 13 13 13 13 10 12 5 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 3 10 10 13 27 28 27 28 28 29 30 31 30 31 31 111.4484 115.4894 109.6129 109.6158 108.4292 111.6109 109.4268 108.0778 111.5895 110.0946 112.1344 110.2556 106.0459 106.5367 111.5933 109.7627 109.6007 110.1253 109.9091 105.6791 111.591 109.7444 109.4891 109.613 109.3512 106.9378 111.5884 109.4235 109.6918 109.4049 109.6657 106.9531 111.7452 109.6606 109.3592 109.6514 109.3542 106.9495 108.8444 111.8015 110.3116 104.8474 109.0451 111.7847 126.0551 108.9779 124.967 109.0087 109.4695 109.462 109.7446 109.749 109.3927 110.9599 110.607 110.6109 108.8361 108.844 106.8684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 4 12 12 11 11 11 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 25 25 26 26 2 2 2 27 27 27 28 28 28 1 1 1 1 1 1 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 4 4 4 10 10 10 11 11 12 12 12 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 5 6 14 11 25 26 3 10 13 27 28 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 2 3 2 3 2 3 29 30 31 29 30 31 29 30 31 60.0002 -177.1749 -59.4005 -179.9983 -64.6491 60.3991 -0.0062 -179.9717 -179.9931 -59.9421 59.955 176.0207 53.2531 -65.1715 54.3863 -68.3814 173.1941 -65.1933 172.039 53.6145 -176.019 61.6095 -54.0339 -54.3862 -176.7577 67.5989 65.9874 -56.384 -172.0274 -54.2798 -175.9876 66.9237 68.3958 -53.312 -170.4007 -176.654 61.6381 -55.4506 54.2767 -66.9482 176.0133 176.4398 55.2149 -61.8236 -67.5305 171.2447 54.2062 54.2686 176.0701 -66.9512 176.0523 -62.1461 54.8326 -67.015 54.7865 171.7652 -54.265 -176.0718 66.9576 66.9706 -54.8362 -171.8067 -176.0167 62.1765 -54.7941 178.901 -1.065 59.1352 -120.8308 -60.7117 119.3223 -179.9961 -59.1049 59.1001 60.123 -178.9858 -60.7809 -60.1215 60.7697 178.9746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5861 LenP2D= 19420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.65D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00271 0.00580 0.00588 0.00604 0.00651 0.01066 0.01432 0.01948 0.02029 0.02315 0.03709 0.03999 0.04011 0.04206 0.04292 0.04658 0.04865 0.04903 0.05299 0.05479 0.05588 0.05608 0.05691 0.05814 0.05996 0.06105 0.06376 0.07350 0.07475 0.07952 0.08069 0.08093 0.08155 0.08200 0.08419 0.09124 0.10952 0.11181 0.11832 0.12141 0.13137 0.13638 0.14329 0.15872 0.15989 0.16057 0.16250 0.18535 0.21435 0.21740 0.22092 0.24082 0.24611 0.25226 0.26374 0.28256 0.28457 0.28578 0.29765 0.29959 0.30384 0.31040 0.31481 0.33654 0.33784 0.33966 0.34008 0.34032 0.34032 0.34046 0.34120 0.34144 0.34155 0.34168 0.34169 0.34196 0.34228 0.34326 0.34393 0.34457 0.35411 0.37555 0.41967 0.44686 0.50812 0.90670 RFO step: Lambda=-2.65282189D-07. 1 2 3 0.00102463 0.00000102 0.00000000 0.00000076 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.79609 2.73909 2.65100 2.82559 2.35238 2.91962 2.90354 2.11189 2.92915 2.09474 2.09308 2.92610 2.08833 2.09341 2.92393 2.09161 2.09802 2.92513 2.09756 2.09115 2.09215 2.09651 2.88593 2.09510 2.10673 2.88209 2.08895 2.08816 2.08876 2.08516 2.08526 1.98335 2.02372 1.96632 1.84837 1.89429 1.94469 1.89906 1.90972 1.93119 1.88925 1.93380 1.91720 1.91681 1.87454 1.93865 1.90513 1.88799 1.94042 1.92019 1.86942 1.94244 1.91528 1.90839 1.92874 1.90546 1.86166 1.94465 1.91123 1.91340 1.90518 1.92631 1.86115 1.93789 1.92240 1.90536 1.92392 1.90636 1.86636 1.90459 1.96682 1.94515 1.89312 1.87853 1.87288 2.16158 1.88747 2.23377 1.86439 1.89223 1.88865 1.96523 1.96477 1.88600 1.91617 1.93667 1.93636 1.89082 1.89092 1.89166 1.19592 -2.95725 -0.90829 2.80091 -1.37816 0.72867 -0.02858 3.08617 -3.10051 -0.97840 1.06311 3.05850 0.95685 -1.09430 0.98384 -1.11780 3.11423 -1.12321 3.05833 1.00717 -3.12327 1.01424 -1.01420 -0.97947 -3.12515 1.12960 1.12133 -1.02435 -3.05279 -0.97522 -3.11566 1.13125 1.10967 -1.03077 -3.06704 -3.11553 1.02722 -1.00906 0.96506 -1.14437 3.10260 3.09027 0.98084 -1.05537 -1.12492 3.04883 1.01262 0.96478 3.10095 -1.13795 3.09745 -1.04957 0.99472 -1.14341 0.99275 3.03705 -0.95742 -3.09271 1.14471 1.15555 -0.97974 -3.02550 -3.08752 1.06038 -0.98539 2.84608 -0.32380 0.69738 -2.47249 -1.32375 1.78956 3.14158 -1.05197 1.05202 1.06632 -3.12724 -1.02325 -1.07099 1.01864 3.12263 -0.00013 0.00012 -0.00007 0.00011 0.00008 0.00003 -0.00004 0.00002 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00011 -0.00007 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00011 0.00003 -0.00002 0.00003 0.00006 0.00002 0.00000 0.00009 -0.00009 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00004 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00010 0.00010 -0.00001 0.00006 0.00003 0.00004 -0.00005 0.00003 -0.00004 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00005 0.00008 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00013 -0.00001 -0.00005 0.00004 -0.00003 0.00006 -0.00004 0.00002 0.00006 -0.00004 -0.00008 0.00002 0.00004 0.00000 -0.00004 0.00006 0.00003 -0.00006 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00005 0.00002 0.00000 -0.00021 0.00001 -0.00011 -0.00011 0.00022 0.00022 -0.00002 0.00021 -0.00017 -0.00003 -0.00004 0.00000 0.00007 -0.00005 0.00004 0.00001 -0.00007 0.00003 0.00002 0.00002 0.00000 -0.00042 -0.00034 -0.00031 0.00093 0.00064 0.00085 0.00072 0.00139 -0.00006 -0.00001 0.00002 -0.00002 -0.00005 0.00002 -0.00008 -0.00011 -0.00004 -0.00012 -0.00015 -0.00008 0.00007 0.00013 0.00006 0.00008 0.00014 0.00006 0.00008 0.00014 0.00006 0.00010 0.00012 0.00009 0.00010 0.00011 0.00009 0.00013 0.00015 0.00012 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 -0.00005 -0.00010 -0.00008 0.00000 -0.00005 -0.00004 -0.00007 -0.00006 -0.00005 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 0.00045 0.00115 0.00064 0.00134 0.00032 0.00103 0.00020 0.00019 0.00016 0.00023 0.00021 0.00018 0.00016 0.00014 0.00011 -0.00015 0.00025 -0.00013 0.00032 0.00005 0.00014 -0.00013 0.00005 -0.00010 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00007 -0.00008 -0.00004 -0.00003 -0.00002 0.00005 -0.00001 -0.00029 -0.00034 0.00011 0.00011 -0.00009 0.00005 -0.00011 -0.00008 0.00012 -0.00008 -0.00015 0.00001 0.00014 -0.00004 -0.00011 0.00011 0.00018 -0.00016 -0.00005 0.00004 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00007 -0.00005 -0.00001 -0.00007 0.00001 0.00004 0.00002 0.00005 -0.00002 -0.00007 0.00005 -0.00003 -0.00047 0.00009 -0.00040 0.00024 0.00032 0.00025 0.00001 0.00022 -0.00023 -0.00003 -0.00018 -0.00014 0.00008 0.00006 0.00018 -0.00008 0.00008 0.00013 -0.00004 -0.00001 -0.00008 -0.00011 0.00010 0.00002 0.00000 0.00005 0.00015 -0.00090 -0.00115 0.00123 0.00121 0.00126 0.00015 0.00011 0.00030 -0.00011 -0.00014 0.00004 0.00003 -0.00001 0.00018 -0.00022 -0.00002 -0.00023 0.00002 0.00022 0.00001 -0.00013 0.00006 -0.00014 0.00028 0.00030 0.00027 0.00025 0.00028 0.00025 0.00029 0.00032 0.00029 0.00011 0.00019 0.00017 0.00007 0.00014 0.00012 -0.00001 0.00006 0.00005 -0.00021 -0.00025 -0.00027 -0.00023 -0.00027 -0.00029 -0.00020 -0.00024 -0.00026 -0.00004 -0.00007 -0.00002 -0.00010 -0.00013 -0.00009 -0.00009 -0.00012 -0.00007 -0.00031 -0.00057 -0.00028 -0.00054 -0.00087 -0.00113 0.00018 0.00013 0.00017 0.00037 0.00032 0.00036 0.00003 -0.00003 0.00001 -0.00025 0.00035 -0.00014 0.00038 0.00007 0.00018 -0.00018 0.00008 -0.00014 0.00004 0.00003 0.00002 0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00010 0.00011 -0.00010 -0.00006 -0.00005 -0.00001 -0.00001 0.00006 -0.00001 -0.00042 -0.00035 0.00006 0.00016 -0.00012 0.00011 -0.00015 -0.00006 0.00017 -0.00013 -0.00023 0.00003 0.00018 -0.00004 -0.00015 0.00017 0.00021 -0.00022 -0.00005 0.00006 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00007 0.00008 -0.00004 -0.00004 -0.00007 0.00001 0.00006 0.00003 0.00007 -0.00002 -0.00012 0.00008 -0.00003 -0.00067 0.00010 -0.00051 0.00013 0.00054 0.00047 -0.00001 0.00042 -0.00040 -0.00006 -0.00022 -0.00014 0.00015 0.00001 0.00022 -0.00008 0.00001 0.00016 -0.00002 0.00001 -0.00008 -0.00053 -0.00025 -0.00029 0.00093 0.00069 0.00100 -0.00018 0.00024 0.00117 0.00120 0.00127 0.00012 0.00006 0.00032 -0.00020 -0.00026 0.00000 -0.00010 -0.00016 0.00010 -0.00015 0.00011 -0.00017 0.00010 0.00035 0.00008 -0.00006 0.00020 -0.00008 0.00038 0.00042 0.00036 0.00035 0.00039 0.00033 0.00042 0.00046 0.00041 0.00012 0.00018 0.00017 0.00008 0.00015 0.00013 -0.00001 0.00005 0.00003 -0.00022 -0.00031 -0.00032 -0.00028 -0.00036 -0.00037 -0.00020 -0.00029 -0.00029 -0.00011 -0.00013 -0.00007 -0.00015 -0.00018 -0.00012 -0.00012 -0.00014 -0.00008 0.00014 0.00058 0.00035 0.00080 -0.00054 -0.00010 0.00038 0.00031 0.00033 0.00060 0.00053 0.00054 0.00018 0.00011 0.00013 2.79584 2.73944 2.65086 2.82598 2.35246 2.91980 2.90336 2.11198 2.92901 2.09478 2.09311 2.92612 2.08834 2.09339 2.92396 2.09159 2.09799 2.92516 2.09756 2.09116 2.09215 2.09653 2.88583 2.09521 2.10663 2.88203 2.08890 2.08814 2.08875 2.08522 2.08525 1.98293 2.02338 1.96638 1.84853 1.89417 1.94481 1.89891 1.90966 1.93136 1.88912 1.93357 1.91722 1.91699 1.87450 1.93850 1.90529 1.88820 1.94020 1.92014 1.86948 1.94244 1.91525 1.90837 1.92873 1.90547 1.86173 1.94474 1.91119 1.91336 1.90511 1.92631 1.86120 1.93792 1.92247 1.90534 1.92380 1.90644 1.86633 1.90391 1.96692 1.94465 1.89325 1.87907 1.87334 2.16157 1.88790 2.23337 1.86433 1.89201 1.88851 1.96538 1.96478 1.88622 1.91609 1.93668 1.93652 1.89079 1.89092 1.89159 1.19539 -2.95750 -0.90859 2.80184 -1.37747 0.72968 -0.02875 3.08641 -3.09933 -0.97720 1.06439 3.05862 0.95692 -1.09399 0.98365 -1.11806 3.11423 -1.12331 3.05817 1.00727 -3.12341 1.01435 -1.01436 -0.97938 -3.12480 1.12967 1.12127 -1.02415 -3.05287 -0.97485 -3.11524 1.13162 1.11001 -1.03038 -3.06671 -3.11511 1.02768 -1.00865 0.96519 -1.14418 3.10277 3.09036 0.98099 -1.05525 -1.12493 3.04889 1.01265 0.96455 3.10063 -1.13827 3.09717 -1.04994 0.99435 -1.14361 0.99247 3.03675 -0.95753 -3.09284 1.14464 1.15540 -0.97991 -3.02562 -3.08764 1.06024 -0.98547 2.84622 -0.32322 0.69774 -2.47170 -1.32430 1.78946 -3.14122 -1.05166 1.05234 1.06692 -3.12671 -1.02270 -1.07081 1.01875 3.12276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000028 0.004080 0.001025 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.294353e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 4 10 11 12 11 5 6 14 7 15 16 8 17 18 9 19 20 9 21 22 23 24 11 25 26 13 27 28 29 30 31 1.4796 1.4495 1.4029 1.4952 1.2448 1.545 1.5365 1.1176 1.55 1.1085 1.1076 1.5484 1.1051 1.1078 1.5473 1.1068 1.1102 1.5479 1.11 1.1066 1.1071 1.1094 1.5272 1.1087 1.1148 1.5251 1.1054 1.105 1.1053 1.1034 1.1035 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 11 1 1 1 5 5 6 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 1 1 1 11 11 25 2 2 3 2 2 2 13 13 27 12 12 12 29 29 30 1 2 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 12 12 12 12 12 12 13 13 13 13 13 13 10 12 5 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 3 10 10 13 27 28 27 28 28 29 30 31 30 31 31 113.6374 115.9508 112.6617 105.904 108.535 111.4228 108.8084 109.4189 110.6488 108.246 110.7983 109.8472 109.8251 107.4032 111.0765 109.1557 108.174 111.1779 110.0188 107.1098 111.2937 109.7373 109.3424 110.5088 109.175 106.6652 111.4204 109.5054 109.6297 109.1586 110.3692 106.6358 111.0332 110.1454 109.1693 110.2328 109.2264 106.9345 109.1247 112.6905 111.4491 108.4681 107.6321 107.3078 123.8497 108.1443 127.9853 106.8218 108.4167 108.2114 112.5992 112.5732 108.0598 109.7885 110.9629 110.9452 108.3358 108.3416 108.3844 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 10 10 10 4 4 4 12 12 11 11 11 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 25 25 26 26 2 2 2 27 27 27 28 28 1 1 1 1 1 1 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 4 4 4 10 10 10 11 11 12 12 12 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 5 6 14 11 25 26 3 10 13 27 28 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 2 3 2 3 2 3 29 30 31 29 30 31 29 30 68.521 -169.4381 -52.0414 160.4804 -78.9626 41.7498 -1.6374 176.8246 -177.646 -56.0583 60.9117 175.2391 54.8237 -62.699 56.3701 -64.0453 178.432 -64.3555 175.2292 57.7064 -178.9499 58.1119 -58.1092 -56.1196 -179.0578 64.721 64.2474 -58.6908 -174.912 -55.8761 -178.5142 64.816 63.5792 -59.0588 -175.7287 -178.5068 58.8551 -57.8147 55.294 -65.5674 177.766 177.0597 56.1982 -60.4683 -64.4533 174.6853 58.0187 55.2777 177.6711 -65.1995 177.4705 -60.136 56.9933 -65.5128 56.8806 174.01 -54.8562 -177.1989 65.5872 66.208 -56.1348 -173.3487 -176.9018 60.7554 -56.4585 163.0683 -18.5522 39.9571 -141.6635 -75.8454 102.5341 -180.0007 -60.2736 60.2762 61.0954 -179.1776 -58.6278 -61.3632 58.3639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,12,9,7,8,5,6,10,4,11,3,2,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:31OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s2s3s10;s2;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.570250 0.000000 2.687774 2.308191 0.000000 1.423619 4.686722 4.108238 0.000000 2.412954 4.965752 4.811490 1.528134 0.000000 2.412855 5.967357 4.904243 1.527964 2.527804 0.000000 3.767479 6.403415 6.300761 2.525111 1.525096 2.952326 0.000000 3.767444 7.208033 6.371902 2.525042 2.952346 1.525115 2.528022 0.000000 4.239772 7.391068 6.845377 2.949175 2.524105 2.524205 1.526891 1.527041 0.000000 1.420377 2.338669 2.424179 2.350098 2.819299 3.694843 4.249023 4.874259 5.115308 0.000000 2.380545 1.365386 1.223516 3.668206 4.186035 4.788661 5.674221 6.132371 6.454113 1.505908 0.000000 4.743509 1.431233 2.718339 5.982068 6.308213 7.153660 7.777713 8.477946 8.709896 3.671859 2.365302 0.000000 5.964202 2.398254 4.207676 7.069574 7.226226 8.365319 8.618728 9.593997 9.708677 4.720165 3.661342 1.513857 0.000000 2.054926 4.825270 4.546133 1.098681 2.158501 2.140941 2.806653 2.793217 3.351921 2.583970 3.965774 6.164272 7.139023 0.000000 2.624027 5.056965 4.690919 2.166035 1.097372 2.844628 2.165403 3.402537 2.843369 3.112479 4.223245 6.283974 7.264502 3.066956 0.000000 2.744374 4.436547 4.794335 2.189005 1.093979 3.488414 2.108325 3.926624 3.436608 2.564572 3.937905 5.819035 6.555534 2.484192 1.756249 0.000000 2.682512 6.139062 4.877302 2.161090 3.474262 1.096600 3.943113 2.163190 3.473816 3.989249 4.910529 7.237920 8.505692 2.445120 3.838770 4.320653 0.000000 2.622095 6.110736 4.795102 2.159892 2.831070 1.097763 3.388473 2.161318 2.831384 3.975312 4.863348 7.192703 8.477492 3.050335 2.709389 3.848987 1.748792 0.000000 4.561085 6.848844 6.921563 3.470822 2.157782 3.937880 1.095857 3.471697 2.157686 4.877231 6.243831 8.200047 8.938143 3.809477 2.455919 2.443105 4.974142 4.194820 0.000000 4.126621 6.569038 6.678954 2.820632 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4.692114 1.788954 0.000000 6.969369 3.397922 4.901567 8.211920 8.669602 9.349265 10.114140 10.705905 11.073310 5.769738 4.590305 2.165458 1.105323 8.228660 8.774265 8.065569 9.245345 9.451553 10.575832 10.184800 10.809511 11.525085 12.074672 11.249488 5.732811 5.974701 2.549265 2.550363 0.000000 6.139841 2.680012 4.690988 7.300828 7.485579 8.540775 8.931082 9.835582 9.986196 4.883478 4.020666 2.178924 1.103419 7.431496 7.509027 6.796739 8.639506 8.575279 9.259126 9.086136 10.025256 10.708097 10.980820 10.096432 4.541751 5.204014 3.115075 2.548442 1.790706 0.000000 6.203838 2.679791 4.665294 7.241007 7.605997 8.534071 8.945427 9.751811 10.035651 4.837711 3.997283 2.178742 1.103472 7.103014 7.880032 6.882026 8.514919 8.789929 9.381513 8.886855 9.743976 10.664676 10.967910 10.334902 4.754529 4.787419 2.550431 3.114340 1.790815 1.789753 0.000000 2.4252314 0.2556199 0.2362003 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5821 LenP2D= 19149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.95D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.379198136115 -616.491627659495 -0.112429523379 -616.584477799467 -0.092850139973 -615.918426844518 0.666050954949 -616.654598685422 -0.736171840904 -616.711692925467 -0.057094240046 -616.720059125804 -0.008366200336 -616.720309799063 -0.000250673260 -616.720331722375 -0.000021923312 -616.720334292245 -0.000002569870 -616.720439906032 -0.000105613787 -616.720440022792 -0.000000116760 -616.720439963691 0.000000059101 -616.720440072515 -0.000000108824 -616.720440074178 -0.000000001663 -616.720440074209 -0.000000000030 -616.720440074224 -0.000000000015 -616.720440074 17 6.146374725246e+02 -3.092398422263e+03 1.035063647898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.44112293e-02 1.19226291e+00 4.28828527e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 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 0.011826839 -0.025867604 -0.010693781 -0.006365399 0.020853432 0.009272265 0.012503569 -0.029934743 -0.015044592 -0.017612009 0.008053949 -0.002961407 -0.007614006 0.010430347 0.001917958 0.006305313 -0.006990541 -0.001923840 -0.005666744 0.000792652 -0.002733636 -0.002491280 0.000200843 0.000553679 -0.004989761 0.001773692 0.000214046 0.011013154 -0.004136525 -0.004160569 -0.024250491 0.004772876 0.010428701 0.030129757 -0.004671184 -0.005449585 -0.004140243 0.007478404 0.003645051 -0.002563669 0.005251682 0.012655617 0.000389014 -0.004794867 -0.006322347 0.007426602 0.003432397 0.002406100 0.002986505 -0.004593576 0.004165212 0.001983184 0.000509743 -0.007090586 -0.000805375 0.006865177 -0.002846223 -0.000586985 0.002468032 0.007717332 -0.001582150 0.001459811 0.008079491 -0.004564618 -0.005443307 -0.000438248 -0.007282641 0.002621151 0.000674675 -0.000134504 -0.001563896 -0.007779683 -0.001490937 0.012652157 0.001183841 0.001312227 0.009077404 0.009681386 -0.000173329 -0.008126789 0.000133711 -0.000781894 -0.005510768 -0.005766236 0.005675702 -0.002571986 -0.001713495 0.000175136 0.005062216 -0.004261372 0.001369033 0.000449821 0.006456536 0.030129757 0.008554035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.734443594318 -616.735813977712 -0.001370383394 -616.735814152481 -0.000000174769 -616.735813083699 0.000001068782 -616.735823310296 -0.000010226597 -616.735854279817 -0.000030969521 -616.735854445141 -0.000000165324 -616.735854439313 0.000000005828 -616.735854483782 -0.000000044469 -616.735854484162 -0.000000000380 -616.735854484208 -0.000000000046 -616.735854484251 -0.000000000043 -616.735854484250 0.000000000001 -616.735854484 13 6.136849416211e+02 -3.056321623904e+03 1.017733546355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801909 -18.759512 -18.758656 -10.025134 -9.956595 -9.955960 -9.944894 -9.896457 -9.894407 -9.891624 -9.890614 -9.889840 -9.884769 -1.003817 -0.935004 -0.925111 -0.750102 -0.711585 -0.677847 -0.667874 -0.638696 -0.572418 -0.547317 -0.535762 -0.503671 -0.496461 -0.455494 -0.441580 -0.432182 -0.422342 -0.410935 -0.394599 -0.388031 -0.386617 -0.359527 -0.357052 -0.353188 -0.348313 -0.333568 -0.330787 -0.317665 -0.308626 -0.300900 -0.298064 -0.281759 -0.273074 -0.268832 -0.255921 -0.251896 -0.223680 -0.202929 -0.042963 0.044879 0.066069 0.086196 0.090519 0.101710 0.106925 0.111698 0.112613 0.114130 0.129697 0.135467 0.138965 0.154095 0.157829 0.162517 0.165974 0.174455 0.181324 0.185884 0.186624 0.190409 0.191956 0.200490 0.205386 0.210117 0.216248 0.223608 0.227875 0.235520 0.248031 0.260373 0.265106 0.270059 0.279480 0.293863 0.296229 0.299976 0.307279 0.312569 0.327142 0.337535 0.345929 0.357567 0.370850 0.375352 0.381599 0.396299 0.415788 0.427890 0.436219 0.458372 0.469280 0.474520 0.481184 0.501528 0.509447 0.512696 0.530787 0.558173 0.630343 0.672697 0.696672 0.705122 0.734443 0.772474 0.800702 0.816042 0.836452 0.848401 0.862980 0.905644 0.914285 0.919529 0.948893 0.962076 0.967885 0.974132 0.992332 1.033773 1.041285 1.047948 1.063343 1.071656 1.082031 1.105471 1.116385 1.121769 1.153070 1.160513 1.181843 1.190550 1.207937 1.241981 1.267896 1.275558 1.360279 1.412147 1.455983 1.648100 1.726581 1.806429 22.391392 22.464503 22.487184 22.568180 22.596973 22.604476 22.618314 22.658335 22.668135 22.687978 41.505201 41.535910 41.572614 29.115932 29.117240 29.117024 15.956765 15.957164 15.959938 15.960140 15.956611 15.958490 15.957095 15.958646 15.958467 15.956849 2.483775 2.532661 2.763539 1.355623 1.552218 1.534461 1.410277 1.645528 1.602330 1.385239 1.514473 1.716901 1.147178 1.343154 1.235097 1.504012 1.156808 1.017805 2.024792 1.195945 1.031235 1.304165 1.515971 1.316433 1.347784 1.342844 1.239816 1.294529 1.363655 1.964367 1.221325 1.363659 1.431325 1.394747 1.977108 2.030826 2.439875 2.210631 2.266753 2.265229 1.623809 1.288576 1.218362 0.950927 1.113229 1.078482 1.098768 1.634567 1.449857 1.292749 0.992621 1.567132 1.278626 1.159689 1.439040 1.438228 1.391331 1.423052 1.279006 1.250582 1.379322 1.529964 1.700827 1.452828 1.340496 1.375731 1.311005 1.191711 1.354045 1.373164 1.488109 1.467036 1.396240 1.293986 1.301097 1.737769 1.629048 1.707234 1.337983 1.829527 2.005509 1.639573 1.505365 1.637086 1.892939 1.942382 1.622863 2.018053 2.704854 2.456468 2.430334 2.284480 2.321964 2.212016 2.420097 2.425900 2.721556 2.100749 2.091553 2.028681 1.724491 2.409655 1.981370 2.409440 2.622053 2.722526 2.727346 2.986594 3.010791 2.860738 2.882814 2.774744 3.077300 3.075559 2.982684 3.025277 2.849679 2.752203 2.917992 2.950618 2.492623 2.592090 2.647729 2.702710 2.667348 2.624455 2.704863 2.729496 2.723123 2.714245 2.856107 2.736094 2.745014 2.881674 2.758090 2.955475 2.916581 5.046621 5.297181 5.253289 57.408172 57.418482 57.405102 57.398327 57.406178 57.404086 57.383560 57.368259 57.379581 57.388904 105.850550 105.842427 105.843368 6.136849416211D+02 PT2179.500S 2017-06-29T22:08:52.000+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 30 31 O O 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 -0.234085 -0.240394 -0.190766 0.072530 -0.466273 -0.468176 -0.421669 -0.408328 -0.390543 -0.358303 0.196632 -0.223249 -0.683173 0.173906 0.224493 0.209313 0.218913 0.215506 0.204626 0.197213 0.196671 0.210755 0.203701 0.196972 0.222710 0.216593 0.226389 0.225865 0.216171 0.227834 0.228164 0.00000 -9.95596 -9.94489 -9.89646 -9.89441 -9.89162 -9.89061 -9.88984 -9.88477 -1.00382 -0.93500 -0.92511 -0.75010 -0.71159 -0.67785 -0.66787 -0.63870 -0.57242 -0.54732 -0.53576 -0.50367 -0.49646 -0.45549 -0.44158 -0.43218 -0.42234 -0.41093 -0.39460 -0.38803 -0.38662 -0.35953 -0.35705 -0.35319 -0.34831 -0.33357 -0.33079 -0.31767 -0.30863 -0.30090 -0.29806 -0.28176 -0.27307 -0.26883 -0.25592 -0.25190 -0.22368 -0.20293 -0.04296 0.04488 0.06607 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5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|30 H 1S|2S|31 H 1S|2S 1.13239 0.85933 0.94361 0.93343 0.93976 1.18968 1.28056 0.16945 0.39067 0.42672 1.13243 0.85926 0.95196 0.89830 0.97512 1.17784 1.25679 0.16183 0.39071 0.47430 1.13255 0.85913 0.98090 0.84993 1.30797 1.05726 1.00652 0.43276 0.20880 0.37147 1.17449 0.81405 0.74514 0.53304 0.73766 0.89057 0.89995 -0.02315 0.04013 0.13843 1.17429 0.81423 0.72443 0.62412 0.87619 0.88209 0.90618 0.10317 0.13182 0.18936 1.17428 0.81419 0.72405 0.63399 0.85872 0.88920 0.91958 0.07072 0.15625 0.20857 1.17430 0.81426 0.72218 0.63236 0.85039 0.89384 0.90767 0.06583 0.14714 0.18949 1.17430 0.81428 0.72261 0.62390 0.86973 0.88243 0.90100 0.11486 0.11166 0.18289 1.17431 0.81428 0.72336 0.62518 0.89293 0.85542 0.90422 0.14515 0.06342 0.18778 1.17433 0.81415 0.74232 0.64043 0.79010 0.88387 0.94394 0.05167 0.13829 0.16661 1.17466 0.81394 0.80771 0.24451 0.86244 0.84769 0.71955 0.06085 0.06644 0.17526 1.17444 0.81424 0.75086 0.59725 0.69043 0.90599 0.97764 0.01913 0.09219 0.19694 1.17422 0.81437 0.72621 0.68178 0.89697 0.88858 0.93474 0.16961 0.15575 0.23016 0.51576 0.31264 0.51064 0.28180 0.51667 0.27908 0.51290 0.26394 0.51085 0.28061 0.51455 0.28257 0.51302 0.29598 0.51340 0.29414 0.51496 0.27937 0.51498 0.28454 0.51302 0.29445 0.50974 0.26053 0.50714 0.28303 0.51289 0.25940 0.51302 0.25649 0.50722 0.28087 0.50876 0.26089 0.50885 0.26273 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O 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 -0.265594 -0.278549 -0.207291 0.049706 -0.425871 -0.449552 -0.397464 -0.397665 -0.386046 -0.345719 0.226955 -0.219106 -0.672385 0.171606 0.207562 0.204254 0.223152 0.208537 0.202877 0.191000 0.192456 0.205674 0.200485 0.192535 0.229732 0.209831 0.227706 0.230489 0.211909 0.230348 0.228427 0.00000 1.67578633e-02 1.14649498e+00 4.20435358e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0426 2.9141 1.0686 3.1042 -62.0610 -85.8209 -77.7505 2.9339 0.3954 -0.9854 13.1498 -10.6101 -2.5397 2.9339 0.3954 -0.9854 90.0785 -4.4368 -1.7267 -11.3648 -4.6877 -1.6247 5.0503 -4.8936 -0.7790 -1.3231 -4819.0194 -605.1719 -155.3506 18.9860 -27.1410 48.6679 0.1657 -27.5762 7.6383 -1016.2287 -907.0177 -122.8738 1.1663 -6.4898 6.1880 0 -616.7358545 3.98E-9 4.961E-5 9.7765598,-7.888367,-1.8881928,2.1813161,0.2939829,-0.7325973 C01 [X(C10H18O3)] 0.0167579 1.146495 0.4204354 @ -0.000158513 -0.000116193 -0.000003843 -0.000137805 0.000014410 -0.000005086 -0.000031497 -0.000082675 -0.000031807 0.000071858 -0.000082471 -0.000066395 -0.000082712 0.000070333 0.000035049 0.000081047 0.000018455 -0.000019945 0.000032007 0.000008627 0.000000666 -0.000013890 0.000010447 0.000010722 0.000008572 0.000007905 0.000002565 0.000109115 0.000152686 0.000126262 0.000049760 0.000137559 0.000031011 0.000154614 -0.000100336 -0.000020357 -0.000026167 -0.000016117 0.000027784 0.000008384 0.000001526 0.000020664 0.000006579 0.000001187 -0.000010490 0.000039980 -0.000009085 0.000014627 -0.000025582 -0.000007536 0.000000609 -0.000013899 0.000007892 0.000001101 0.000008858 0.000001256 0.000002363 0.000003206 -0.000002690 -0.000001033 0.000005424 0.000006010 -0.000002810 -0.000000282 -0.000001731 -0.000011913 -0.000003769 -0.000005430 0.000009251 -0.000002289 0.000018225 -0.000004811 -0.000004582 0.000017729 -0.000045057 -0.000043538 -0.000050809 -0.000032237 -0.000032138 0.000004865 -0.000002121 -0.000007379 0.000012040 -0.000011834 -0.000002482 -0.000015410 -0.000005135 -0.000002391 0.000008176 -0.000004985 0.000009510 -0.000008844 -0.000002816 168.10519999999997 AuxInfo=1/0/N:13,12,9,7,8,5,6,10,4,11,3,2,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:31OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s2s3s10;s2;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000093856 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,12,9,7,8,5,6,10,4,11,3,2,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:31OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s2s3s10;s2;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7038.inp" -scrdir="/scratch/" chk=000093856-Freq.chk nprocshared=4 mem=3GB #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 000093856 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 16 16 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 15.9949146 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 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 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| 0.000179 0.000059 0.087789 0.027960 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.201824e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 808.1672853116 166 384 166 51 51 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,12,9,7,8,5,6,10,4,11,3,2,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:31OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s2s3s10;s2;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.618543 0.000000 2.820165 2.337312 0.000000 1.479627 4.818878 4.212299 0.000000 2.517512 5.323057 5.252505 1.544996 0.000000 2.407498 6.006071 4.881898 1.536488 2.545959 0.000000 3.872979 6.776358 6.652654 2.545318 1.550040 2.981452 0.000000 3.803637 7.328487 6.365284 2.543533 2.983665 1.548428 2.551335 0.000000 4.325426 7.680899 7.109134 2.981347 2.557069 2.558192 1.547277 1.547913 0.000000 1.449465 2.373723 2.494372 2.451538 3.076381 3.736839 4.502215 4.980486 5.325615 0.000000 2.425621 1.402851 1.244828 3.751425 4.540849 4.767755 5.988801 6.165148 6.686623 1.527168 0.000000 4.866456 1.495239 2.768246 6.165018 6.773333 7.224230 8.238544 8.615980 9.073680 3.771573 2.457548 0.000000 6.039834 2.425220 4.256777 7.227513 7.618443 8.429777 9.049638 9.746237 10.051447 4.776440 3.729244 1.525137 0.000000 2.118854 4.906578 4.425100 1.117566 2.179293 2.179803 2.811881 2.819714 3.383430 2.644305 3.923132 6.239950 7.244535 0.000000 2.716353 5.493760 5.355679 2.165223 1.108489 2.802601 2.190451 3.379015 2.831841 3.405529 4.713544 6.886854 7.750021 3.085495 0.000000 2.816284 4.827594 5.236328 2.197517 1.107613 3.510887 2.189512 3.991361 3.515020 2.814209 4.312080 6.317657 6.981606 2.510850 1.786056 0.000000 2.618442 6.016318 4.553229 2.167109 3.497018 1.105096 3.983966 2.203459 3.524087 3.923867 4.683138 7.092342 8.398629 2.492600 3.800121 4.341734 0.000000 2.604363 6.163241 4.973547 2.156332 2.804992 1.107786 3.387329 2.190714 2.842725 4.017395 4.927878 7.330776 8.557057 3.083380 2.605451 3.813420 1.780103 0.000000 4.691501 7.323115 7.436683 3.504445 2.187798 3.987064 1.106831 3.515378 2.195255 5.178544 6.677346 8.804882 9.491742 3.817586 2.519179 2.517090 5.032376 4.215024 0.000000 4.211367 6.894446 6.854597 2.821875 2.185221 3.393307 1.110225 2.831892 2.180625 4.662599 6.157690 8.354621 9.117613 2.629959 3.102551 2.505988 4.217306 4.069213 1.778336 0.000000 4.156114 7.472511 6.574982 2.831609 3.408245 2.185732 2.837597 1.109978 2.180786 5.157042 6.348523 8.754788 9.850365 2.651479 4.073207 4.240271 2.516218 3.103030 3.847369 2.666650 0.000000 4.588711 8.178125 6.989005 3.498930 3.983743 2.184815 3.513696 1.106590 2.193853 5.876200 6.942289 9.398331 10.602016 3.827234 4.196820 5.034871 2.543434 2.511532 4.361322 3.844479 1.777605 0.000000 5.380712 8.687197 8.148989 3.982800 3.517560 3.518471 2.190825 2.192503 1.107116 6.329255 7.717057 10.095340 11.040773 4.201526 3.845214 4.355815 4.368719 3.856236 2.539180 2.499563 2.496385 2.542839 0.000000 4.516157 7.888397 7.267960 3.398891 2.835002 2.840983 2.179959 2.181257 1.109428 5.601313 6.889594 9.249815 10.244021 4.073169 2.658898 3.838878 3.854482 2.676672 2.505250 3.092686 3.092858 2.501070 1.781030 0.000000 2.137738 2.468636 3.268098 2.907846 2.957242 4.279376 4.433927 5.409505 5.446687 1.108681 2.152698 3.936453 4.678273 3.239860 3.127344 2.422512 4.689945 4.417260 4.891644 4.698552 5.676701 6.347840 6.441158 5.621528 0.000000 2.127346 2.740651 3.076694 2.611463 3.277718 3.990815 4.476208 5.027921 5.409739 1.114835 2.146279 4.103806 4.971128 2.316988 3.912457 2.881675 4.116908 4.533137 5.195302 4.365236 4.964805 5.994736 6.307827 5.889063 1.790939 0.000000 5.077366 2.121809 2.689870 6.339079 7.150092 7.311309 8.553421 8.692024 9.311364 4.074287 2.693937 1.105425 2.200852 6.280752 7.371440 6.764980 7.025022 7.521247 9.221791 8.575469 8.731640 9.437591 10.307294 9.571285 4.493012 4.229180 0.000000 4.996095 2.118847 2.733006 6.404160 7.018312 7.316451 8.534799 8.782993 9.254766 4.125163 2.725791 1.105005 2.200208 6.646722 6.970080 6.674390 7.173246 7.266768 9.093502 8.778106 9.041463 9.483990 10.317678 9.310161 4.263527 4.692113 1.788954 0.000000 6.969369 3.397922 4.901567 8.211920 8.669602 9.349265 10.114140 10.705905 11.073310 5.769738 4.590305 2.165458 1.105322 8.228660 8.774266 8.065569 9.245345 9.451553 10.575832 10.184800 10.809511 11.525085 12.074672 11.249488 5.732811 5.974700 2.549265 2.550362 0.000000 6.139840 2.680012 4.690988 7.300827 7.485579 8.540775 8.931082 9.835582 9.986195 4.883478 4.020666 2.178924 1.103419 7.431496 7.509027 6.796739 8.639506 8.575279 9.259125 9.086136 10.025255 10.708096 10.980820 10.096431 4.541751 5.204013 3.115076 2.548442 1.790707 0.000000 6.203837 2.679792 4.665294 7.241007 7.605998 8.534071 8.945427 9.751811 10.035650 4.837711 3.997284 2.178742 1.103472 7.103015 7.880033 6.882026 8.514920 8.789929 9.381513 8.886856 9.743976 10.664676 10.967911 10.334902 4.754529 4.787419 2.550431 3.114340 1.790815 1.789753 0.000000 C10H18O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,12,9,7,8,5,6,10,4,11,3,2,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:31OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s2s3s10;s2;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4252315 0.2556199 0.2362003 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= 6555 NPrTT= 32712 LenC2= 5821 LenP2D= 19149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.95D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.412669144004 -616.515085169439 -0.102416025435 -616.579998901748 -0.064913732309 -616.019765414257 0.560233487491 -616.688375374638 -0.668609960382 -616.721941412328 -0.033566037689 -616.735133366482 -0.013191954155 -616.735769037800 -0.000635671317 -616.735788550611 -0.000019512812 -616.735792286922 -0.000003736311 -616.735838629712 -0.000046342790 -616.735838791698 -0.000000161986 -616.735838776267 0.000000015431 -616.735838817465 -0.000000041198 -616.735838824773 -0.000000007308 -616.735838825035 -0.000000000262 -616.735838825053 -0.000000000018 -616.735838825 17 6.136849868530e+02 -3.056321647917e+03 1.017733536928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 402653184 MDV= 306479042 LenX= 306479042 LenY= 306451045 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408328. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.11D-15 1.04D-09 XBig12= 1.20D+02 3.64D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.11D-15 1.04D-09 XBig12= 8.09D+01 2.47D+00. 93 vectors produced by pass 2 Test12= 6.11D-15 1.04D-09 XBig12= 1.91D-01 4.72D-02. 93 vectors produced by pass 3 Test12= 6.11D-15 1.04D-09 XBig12= 1.25D-04 1.19D-03. 44 vectors produced by pass 4 Test12= 6.11D-15 1.04D-09 XBig12= 6.20D-09 7.87D-06. 3 vectors produced by pass 5 Test12= 6.11D-15 1.04D-09 XBig12= 4.38D-13 6.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 419 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.721 3.328 110.171 -0.843 0.939 89.439 190.852 5.744 195.702 -1.525 6.981 153.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1139.900S 2017-06-29T22:14:02.000+02:00 -18.80191 -18.75951 -18.75866 -10.02514 -9.95660 -9.95596 -9.94489 -9.89646 -9.89441 -9.89162 -9.89061 -9.88984 -9.88477 -1.00382 -0.93501 -0.92511 -0.75010 -0.71159 -0.67785 -0.66788 -0.63870 -0.57242 -0.54732 -0.53576 -0.50367 -0.49646 -0.45549 -0.44158 -0.43218 -0.42234 -0.41093 -0.39460 -0.38803 -0.38662 -0.35953 -0.35705 -0.35319 -0.34831 -0.33357 -0.33079 -0.31767 -0.30863 -0.30090 -0.29806 -0.28176 -0.27307 -0.26883 -0.25592 -0.25190 -0.22368 -0.20293 -0.04296 0.04488 0.06607 0.08620 0.09052 0.10171 0.10692 0.11170 0.11261 0.11413 0.12970 0.13547 0.13897 0.15409 0.15783 0.16252 0.16597 0.17446 0.18132 0.18588 0.18662 0.19041 0.19196 0.20049 0.20539 0.21012 0.21625 0.22361 0.22787 0.23552 0.24803 0.26038 0.26511 0.27006 0.27948 0.29386 0.29623 0.29998 0.30728 0.31257 0.32715 0.33754 0.34593 0.35757 0.37085 0.37535 0.38160 0.39630 0.41579 0.42791 0.43622 0.45837 0.46928 0.47452 0.48118 0.50152 0.50945 0.51270 0.53078 0.55817 0.63035 0.67270 0.69666 0.70512 0.73446 0.77248 0.80071 0.81604 0.83646 0.84841 0.86298 0.90565 0.91428 0.91952 0.94889 0.96208 0.96789 0.97413 0.99233 1.03377 1.04129 1.04794 1.06334 1.07166 1.08203 1.10548 1.11638 1.12177 1.15307 1.16052 1.18184 1.19055 1.20794 1.24198 1.26789 1.27556 1.36028 1.41215 1.45598 1.64810 1.72659 1.80643 22.39139 22.46451 22.48718 22.56818 22.59697 22.60448 22.61831 22.65834 22.66814 22.68798 41.50520 41.53591 41.57261 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O 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 -0.265599 -0.278551 -0.207289 0.049821 -0.425842 -0.449669 -0.397580 -0.397665 -0.385923 -0.345716 0.226950 -0.219095 -0.672389 0.171567 0.207547 0.204251 0.223174 0.208560 0.202897 0.191026 0.192446 0.205675 0.200462 0.192500 0.229735 0.209828 0.227703 0.230488 0.211910 0.230349 0.228428 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.265599 -0.278551 -0.207289 0.221388 -0.014044 -0.017935 -0.003657 0.000455 0.007039 0.093848 0.226950 0.239097 -0.001702 0.00000 9.68804150e-03 1.13773971e+00 4.43808644e-01 1.52720587e+02 3.32845601e+00 1.10171458e+02 -8.43322253e-01 9.38579814e-01 8.94393629e+01 -6.8125 -0.0010 -0.0009 -0.0008 7.1140 18.8067 22.4624 38.1119 52.5314 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1584 33.9305 52.4082 61.2838 93.8921 131.4439 150.5472 196.7514 199.2109 217.4333 249.8385 284.2932 318.7102 354.1624 410.3604 429.9237 443.5576 476.1000 541.6612 561.8939 693.0468 782.5092 787.9803 800.1152 816.7583 842.5063 878.3838 894.0261 908.8270 925.3252 928.9277 996.4762 1006.3825 1028.1988 1044.4390 1051.3006 1071.0612 1080.7956 1109.7994 1112.4445 1125.0790 1136.3604 1149.5093 1189.9693 1203.5907 1241.3759 1249.5677 1252.1346 1256.6501 1299.7791 1308.8903 1329.3834 1335.3172 1339.7703 1345.1839 1352.0143 1360.7968 1380.4039 1401.0599 1453.9775 1462.4076 1463.2976 1463.5363 1464.5773 1472.5224 1475.4472 1481.0066 1487.7627 1673.4405 2896.1715 2920.3345 2966.0055 2968.1872 2970.9914 2976.7267 2992.7418 2995.6849 2997.7722 3008.9477 3029.8190 3031.9842 3037.7205 3044.9331 3062.6905 3067.1270 3092.2886 3106.9612 3.7816 4.2781 3.9901 2.5792 2.7179 2.6503 2.6021 3.8290 3.5346 1.9484 1.2636 4.8961 1.8894 3.3512 2.9456 3.2229 3.3257 2.0768 2.3788 3.6212 5.4205 1.9021 1.7416 1.0978 3.4861 2.0786 1.7014 1.9520 2.7866 2.0752 3.1621 1.9595 2.8422 2.5018 1.7768 1.1387 6.7332 1.3786 2.5921 2.4682 3.4036 1.4745 2.2611 1.3322 1.1960 1.3233 1.1359 1.2809 1.2989 1.1784 1.3197 1.3679 1.4721 1.4788 1.4821 1.3515 1.4328 1.5456 1.2719 1.0798 1.0851 1.0889 1.0409 1.0897 1.0837 1.0580 1.0967 1.0714 10.5873 1.0828 1.0631 1.0629 1.0645 1.0617 1.0610 1.0623 1.0359 1.0930 1.0583 1.0972 1.0965 1.1012 1.1027 1.1021 1.1066 1.0985 1.1025 0.0011 0.0029 0.0065 0.0057 0.0141 0.0270 0.0347 0.0873 0.0826 0.0543 0.0465 0.2332 0.1131 0.2477 0.2923 0.3510 0.3855 0.2774 0.4112 0.6736 1.5340 0.6862 0.6371 0.4141 1.3702 0.8693 0.7734 0.9192 1.3561 1.0469 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