Gaussian 09 GINC-KIMIK2065 CBGUSER 000185024 EM64L-G09RevD.01 9-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 160.12779999999998 0 1 AuxInfo=1/0/N:8,4,5,6,13,11,12,9,10,3,7,2,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31OCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s7;s7;s9;s10;s11s12;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14602.inp" -scrdir="/scratch/" chk=000185024.chk nprocshared=4 mem=3GB #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 000185024 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 2 3 4 5 6 7 8 14 15 16 17 18 19 20 21 22 23 9 10 24 25 26 11 27 12 28 13 29 13 30 31 1.4567 1.4454 1.529 1.5327 1.5327 1.518 1.5276 1.1126 1.0982 1.0939 1.0946 1.0974 1.0966 1.0926 1.0943 1.094 1.0968 1.4013 1.4016 1.0942 1.099 1.0958 1.3983 1.0876 1.3966 1.0921 1.3983 1.0882 1.3993 1.0882 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 1 1 1 7 7 8 2 2 2 15 15 16 2 2 2 18 18 19 2 2 2 21 21 22 3 3 9 3 3 3 24 24 25 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 5 6 5 6 6 7 8 14 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 10 10 24 25 26 25 26 26 11 27 27 12 28 28 13 29 29 13 30 30 12 31 31 118.5159 110.8366 100.734 109.2363 111.9339 111.8107 111.7519 109.3103 104.1083 109.7243 111.1061 111.0936 111.2585 110.7427 111.496 112.4139 107.7752 106.6077 107.554 110.6983 110.8909 111.6925 106.5706 108.4098 108.398 112.108 111.4364 110.5189 107.5146 107.2334 107.8219 119.9157 120.2364 119.8419 111.7028 110.5467 110.9089 107.9416 108.8607 106.7031 119.9119 120.3383 119.7495 120.0859 118.9168 120.9958 120.1926 119.845 119.9623 120.0693 119.9461 119.9845 119.8982 120.0605 120.0413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 2 2 2 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 1 1 8 8 14 14 1 1 1 7 7 7 14 14 14 3 3 10 10 3 3 9 9 7 7 27 27 7 7 28 28 9 9 29 29 10 10 30 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 5 6 7 8 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 10 9 10 9 10 24 25 26 24 25 26 24 25 26 11 27 11 27 12 28 12 28 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 31 56.948 175.5643 -66.684 -96.1707 145.046 25.885 48.713 168.7128 -70.4181 -62.8851 57.1148 177.9839 170.8543 -69.1458 51.7233 55.5521 -62.5173 176.4583 173.3675 55.2981 -65.7263 -60.3399 -178.4092 60.5664 70.4825 -168.9557 -49.0864 -52.5715 67.9903 -172.1404 -178.9314 -58.3696 61.4997 153.4906 -27.3957 -92.172 86.9417 32.2617 -148.6246 173.5439 53.3286 -64.8206 55.9953 -64.22 177.6308 -68.3451 171.4396 53.2904 179.1705 -0.6389 0.0533 -179.7561 -179.2825 1.148 -0.1682 -179.7377 0.0629 -179.9288 179.8735 -0.1183 0.1669 -179.9657 179.7273 -0.4053 -0.0645 179.9841 179.9272 -0.0242 -0.0505 179.9008 -179.9178 0.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 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= 6250 LenP2D= 21287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.69D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00274 0.00336 0.00362 0.00402 0.01013 0.01045 0.01527 0.02093 0.02094 0.02101 0.02106 0.02111 0.02112 0.02116 0.02119 0.04831 0.05435 0.05488 0.05518 0.05581 0.05609 0.05634 0.05667 0.05705 0.05746 0.05945 0.06585 0.07581 0.08228 0.15368 0.15849 0.15989 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16052 0.16164 0.16303 0.16730 0.17297 0.19000 0.20008 0.21996 0.22012 0.23496 0.24587 0.26112 0.29299 0.29545 0.29907 0.30346 0.31215 0.32527 0.33822 0.33928 0.33996 0.34053 0.34106 0.34214 0.34287 0.34359 0.34386 0.34402 0.34516 0.34585 0.34664 0.35017 0.35039 0.35062 0.35123 0.37882 0.40437 0.41709 0.41806 0.45389 0.45788 0.45922 0.48975 RFO step: Lambda=-9.54755286D-08. 1 2 3 0.00189579 0.00000152 0.00000000 0.00000092 0.00000015 0.00000015 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 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 2.83753 2.79109 2.92063 2.91128 2.92461 2.89400 2.91460 2.09938 2.08494 2.08979 2.08722 2.08589 2.08602 2.08811 2.08942 2.08911 2.08645 2.67655 2.67818 2.08785 2.08650 2.08578 2.67242 2.07542 2.66883 2.07030 2.67197 2.07153 2.67499 2.07173 2.07109 2.06231 1.95190 1.78790 1.91065 1.93456 1.94228 1.93109 1.95426 1.84035 1.92705 1.94017 1.90210 1.89884 1.93123 1.91719 1.95315 1.89565 1.88367 1.88126 1.92228 1.92350 1.93149 1.88856 1.89900 1.89818 1.95137 1.92682 1.92093 1.87580 1.89233 1.89501 2.10434 2.10163 2.07635 1.93493 1.91527 1.92435 1.89039 1.90571 1.89236 2.10671 2.08793 2.08855 2.10286 2.07098 2.10917 2.09468 2.09343 2.09506 2.09906 2.09200 2.09212 2.08672 2.09787 2.09859 0.95283 3.02529 -1.20808 -1.61861 2.55237 0.50417 0.96166 3.05452 -1.13979 -1.02157 1.07129 -3.12302 3.10467 -1.08566 1.00322 0.99158 -1.09085 3.09207 3.07622 0.99379 -1.10647 -1.04361 -3.12604 1.05689 1.14901 -3.04686 -0.95520 -1.01754 1.06978 -3.12174 3.10673 -1.08914 1.00252 2.56589 -0.62092 -1.66387 1.43250 0.42884 -2.75798 3.09093 1.00351 -1.07975 0.96955 -1.11787 3.08206 -1.12508 3.07068 0.98742 3.09344 -0.05100 -0.00358 3.13517 -3.09529 0.06676 0.00180 -3.11934 0.00235 3.13777 -3.13640 -0.00098 0.00121 -3.13825 3.12190 -0.01756 0.00070 3.13787 -3.13472 0.00246 -0.00247 -3.13964 3.13699 -0.00018 -0.00007 -0.00003 0.00003 -0.00001 0.00007 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00005 0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00015 -0.00004 -0.00008 0.00003 -0.00006 -0.00006 0.00000 0.00002 0.00003 0.00005 0.00002 0.00003 -0.00002 0.00003 0.00001 0.00006 -0.00007 -0.00003 -0.00001 0.00004 0.00002 -0.00003 0.00001 -0.00005 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00007 0.00000 0.00015 -0.00004 -0.00007 -0.00010 0.00002 -0.00008 0.00008 -0.00011 -0.00012 0.00022 -0.00004 0.00005 -0.00002 -0.00014 0.00007 0.00008 -0.00007 0.00003 -0.00005 -0.00002 0.00007 0.00004 0.00003 0.00009 -0.00013 -0.00004 0.00013 -0.00008 -0.00009 0.00002 0.00007 0.00005 -0.00012 0.00008 0.00002 0.00001 -0.00005 -0.00004 0.00004 0.00000 -0.00003 0.00005 -0.00002 0.00001 -0.00003 0.00003 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0.00016 -0.00014 -0.00001 -0.00003 0.00004 -0.00004 -0.00008 -0.00024 0.00007 0.00003 0.00012 0.00011 0.00004 0.00009 -0.00014 -0.00002 0.00002 0.00000 0.00020 -0.00033 -0.00002 -0.00006 0.00018 0.00004 0.00000 0.00005 -0.00005 -0.00006 -0.00012 0.00012 0.00002 0.00000 0.00003 0.00005 -0.00005 -0.00001 0.00001 0.00004 -0.00005 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00081 0.00064 0.00050 0.00060 0.00064 0.00076 -0.00024 -0.00040 -0.00038 -0.00002 -0.00018 -0.00016 0.00020 0.00003 0.00005 0.00030 0.00024 0.00026 0.00013 0.00007 0.00009 0.00009 0.00002 0.00005 0.00042 0.00024 0.00007 0.00021 0.00003 -0.00014 0.00034 0.00017 0.00000 -0.00113 -0.00108 -0.00122 -0.00117 -0.00125 -0.00120 -0.00029 -0.00020 -0.00024 -0.00037 -0.00029 -0.00033 -0.00039 -0.00030 -0.00034 -0.00004 -0.00006 -0.00010 -0.00011 0.00000 0.00016 0.00005 0.00022 0.00010 0.00008 0.00012 0.00009 -0.00002 0.00005 -0.00018 -0.00011 -0.00006 0.00005 -0.00004 0.00007 0.00002 -0.00009 -0.00005 -0.00016 -0.00033 -0.00010 0.00009 0.00004 0.00024 0.00000 -0.00001 -0.00006 0.00000 0.00001 -0.00004 0.00000 0.00001 -0.00005 -0.00006 -0.00002 0.00002 -0.00006 -0.00005 -0.00005 0.00002 -0.00002 -0.00002 0.00000 -0.00004 0.00003 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00012 0.00047 -0.00010 0.00003 -0.00029 0.00017 -0.00022 0.00008 -0.00014 -0.00008 0.00018 -0.00011 -0.00019 0.00005 -0.00011 0.00018 0.00018 -0.00003 0.00012 -0.00018 -0.00004 0.00009 0.00004 0.00023 -0.00024 -0.00015 -0.00011 0.00031 -0.00003 -0.00009 0.00007 0.00002 -0.00001 -0.00024 0.00021 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00008 -0.00007 -0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00098 0.00080 0.00061 0.00123 0.00144 0.00131 -0.00174 -0.00208 -0.00194 -0.00154 -0.00188 -0.00173 -0.00112 -0.00145 -0.00131 0.00001 0.00000 -0.00001 -0.00009 -0.00010 -0.00012 -0.00033 -0.00034 -0.00036 0.00194 0.00179 0.00150 0.00158 0.00143 0.00114 0.00190 0.00175 0.00146 -0.00150 -0.00146 -0.00175 -0.00171 -0.00166 -0.00162 -0.00121 -0.00111 -0.00107 -0.00120 -0.00110 -0.00106 -0.00114 -0.00104 -0.00100 -0.00008 -0.00010 -0.00013 -0.00014 0.00001 0.00011 0.00005 0.00015 0.00011 0.00010 0.00013 0.00011 0.00004 0.00005 -0.00006 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 -0.00005 -0.00007 -0.00006 2.83721 2.79100 2.92072 2.91132 2.92485 2.89400 2.91459 2.09932 2.08494 2.08981 2.08718 2.08589 2.08603 2.08805 2.08936 2.08909 2.08647 2.67649 2.67813 2.08779 2.08652 2.08577 2.67239 2.07542 2.66879 2.07032 2.67192 2.07152 2.67498 2.07172 2.07107 2.06234 1.95191 1.78778 1.91111 1.93446 1.94230 1.93080 1.95443 1.84013 1.92713 1.94003 1.90202 1.89903 1.93112 1.91700 1.95320 1.89553 1.88385 1.88144 1.92225 1.92362 1.93131 1.88852 1.89909 1.89822 1.95160 1.92658 1.92078 1.87570 1.89264 1.89497 2.10425 2.10171 2.07637 1.93492 1.91503 1.92456 1.89043 1.90571 1.89234 2.10672 2.08792 2.08855 2.10284 2.07106 2.10910 2.09466 2.09342 2.09509 2.09906 2.09202 2.09210 2.08672 2.09789 2.09857 0.95381 3.02609 -1.20747 -1.61737 2.55381 0.50548 0.95992 3.05244 -1.14172 -1.02311 1.06941 -3.12475 3.10356 -1.08711 1.00191 0.99159 -1.09085 3.09206 3.07613 0.99369 -1.10659 -1.04394 -3.12638 1.05653 1.15094 -3.04507 -0.95370 -1.01596 1.07122 -3.12060 3.10862 -1.08739 1.00398 2.56440 -0.62237 -1.66562 1.43080 0.42718 -2.75959 3.08972 1.00240 -1.08082 0.96835 -1.11897 3.08100 -1.12622 3.06964 0.98642 3.09335 -0.05110 -0.00371 3.13502 -3.09528 0.06686 0.00185 -3.11919 0.00246 3.13787 -3.13627 -0.00086 0.00125 -3.13820 3.12184 -0.01761 0.00068 3.13785 -3.13472 0.00245 -0.00252 -3.13969 3.13693 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000016 0.007198 0.001896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.046778e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 2 3 4 5 6 7 8 14 15 16 17 18 19 20 21 22 23 9 10 24 25 26 11 27 12 28 13 29 13 30 31 1.5016 1.477 1.5455 1.5406 1.5476 1.5314 1.5423 1.1109 1.1033 1.1059 1.1045 1.1038 1.1039 1.105 1.1057 1.1055 1.1041 1.4164 1.4172 1.1048 1.1041 1.1037 1.4142 1.0983 1.4123 1.0956 1.4139 1.0962 1.4155 1.0963 1.096 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 4 4 5 1 1 1 7 7 8 2 2 2 15 15 16 2 2 2 18 18 19 2 2 2 21 21 22 3 3 9 3 3 3 24 24 25 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 5 6 5 6 6 7 8 14 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 10 10 24 25 26 25 26 26 11 27 27 12 28 28 13 29 29 13 30 30 12 31 31 118.1617 111.8357 102.4389 109.472 110.8421 111.2843 110.6432 111.9708 105.4442 110.412 111.1634 108.9822 108.7958 110.6515 109.8468 111.907 108.6126 107.9263 107.7881 110.1386 110.2084 110.6665 108.2065 108.8049 108.7576 111.8054 110.3988 110.0614 107.4757 108.4227 108.576 120.5695 120.4148 118.966 110.8632 109.7368 110.2574 108.3113 109.1889 108.4242 120.7056 119.6293 119.6649 120.4849 118.6582 120.8463 120.0161 119.945 120.038 120.2671 119.8629 119.8699 119.56 120.199 120.2405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 2 2 2 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 1 1 8 8 14 14 1 1 1 7 7 7 14 14 14 3 3 10 10 3 3 9 9 7 7 27 27 7 7 28 28 9 9 29 29 10 10 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 5 6 7 8 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 10 9 10 9 10 24 25 26 24 25 26 24 25 26 11 27 11 27 12 28 12 28 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 54.5929 173.3365 -69.2176 -92.7394 146.2401 28.887 55.0992 175.0108 -65.3051 -58.5315 61.3801 -178.9357 177.8847 -62.2036 57.4805 56.8132 -62.5012 177.1628 176.2545 56.94 -63.396 -59.7944 -179.1089 60.5552 65.8332 -174.5721 -54.7287 -58.3008 61.294 -178.8626 178.0023 -62.403 57.4404 147.0149 -35.576 -95.3326 82.0765 24.5705 -158.0204 177.0972 57.4967 -61.8653 55.5514 -64.0491 176.5889 -64.4623 175.9372 56.5752 177.2408 -2.922 -0.2054 179.6318 -177.3471 3.8249 0.1032 -178.7248 0.1348 179.7812 -179.7023 -0.0559 0.0694 -179.8084 178.8716 -1.0063 0.04 179.7868 -179.6061 0.1407 -0.1414 -179.8881 179.7364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:8,4,5,6,13,11,12,9,10,3,7,2,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31OCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s7;s7;s9;s10;s11s12;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456678 0.000000 1.445405 2.494281 0.000000 2.458540 1.529044 2.985765 0.000000 2.302732 1.532654 3.689118 2.537275 0.000000 2.437690 1.532723 3.046939 2.535490 2.537596 0.000000 2.417600 3.327077 1.518036 3.191489 4.409490 4.227913 0.000000 2.345048 3.641138 1.527619 4.442097 4.560282 3.951029 2.511606 0.000000 3.682860 4.386230 2.527811 3.945953 5.626796 5.060323 1.401288 3.360600 0.000000 2.773767 3.678461 2.532161 3.485724 4.334737 4.923329 1.401612 3.317822 2.425447 0.000000 4.803763 5.459617 3.813736 4.782687 6.568529 6.295243 2.423474 4.575665 1.398342 2.796053 0.000000 4.148467 4.908608 3.816417 4.409634 5.502623 6.184279 2.424399 4.544785 2.799044 1.396630 2.421539 0.000000 4.992055 5.679382 4.318318 4.982495 6.517797 6.780023 2.800355 5.063271 2.424331 2.422161 1.398324 1.399265 0.000000 2.100608 2.579725 1.112598 2.919338 4.015056 2.636986 2.181284 2.191799 2.696436 3.402504 4.069984 4.567118 4.834345 0.000000 2.645343 2.175653 3.160787 1.098200 2.819154 3.486106 2.912185 4.581520 3.728897 2.797805 4.317131 3.544060 4.240254 3.403423 0.000000 3.405888 2.181850 4.043717 1.093918 2.783496 2.876896 4.264689 5.475380 4.923110 4.477925 5.665549 5.282017 5.826108 3.862937 1.770931 0.000000 2.833359 2.193715 2.815756 1.094577 3.502213 2.755816 2.922763 4.326041 3.322554 3.574144 4.211096 4.410516 4.684981 2.447488 1.758205 1.765510 0.000000 2.498814 2.177650 3.907518 3.488047 1.097367 2.797644 4.840682 4.423451 6.128608 4.795819 7.153004 6.050891 7.122059 4.307181 3.785208 3.817984 4.344010 0.000000 2.561742 2.179464 3.917445 2.762423 1.096556 3.492901 4.300673 4.791229 5.567567 3.882222 6.324858 4.908212 6.047965 4.455587 2.598119 3.069610 3.789884 1.758697 0.000000 3.294488 2.186469 4.601914 2.854260 1.092573 2.812361 5.301221 5.553716 6.423109 5.249989 7.333615 6.331453 7.295533 4.752702 3.266219 2.664411 3.845044 1.776293 1.775502 0.000000 2.804606 2.192969 2.867245 2.758097 3.500423 1.094268 4.014406 3.807183 4.577338 4.971504 5.859018 6.169936 6.549856 2.092363 3.739270 3.194917 2.525421 3.809966 4.345651 3.816586 0.000000 3.390832 2.184419 4.090224 2.867389 2.792055 1.093993 5.156699 5.044483 5.930740 5.772242 7.099445 6.965960 7.556268 3.625353 3.890323 2.781560 3.173765 3.143513 3.807854 2.623623 1.764876 0.000000 2.615765 2.174992 3.271836 3.483648 2.803928 1.096762 4.655479 3.753623 5.580875 5.335823 6.879945 6.681646 7.355700 3.002239 4.314775 3.890761 3.743359 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6.702755 4.220930 5.706788 5.574574 3.210651 4.278282 4.303264 0.000000 2.579103 3.606299 2.742627 3.738614 3.980245 4.952951 2.167498 3.332590 3.428003 1.095554 3.920301 2.186650 3.449854 3.759750 3.118714 4.747145 3.998092 4.331007 3.413173 4.959276 5.169248 5.783627 5.264356 3.945919 2.870838 4.182742 4.334329 0.000000 5.862324 6.385867 4.738652 5.576260 7.608372 7.086208 3.450492 5.472484 2.179273 3.921135 1.096204 3.440135 2.180057 4.756426 5.310329 6.370187 4.774625 8.265233 7.427013 8.267521 6.506316 7.753779 7.808933 5.046680 5.838464 6.430431 2.504939 5.016431 0.000000 4.948054 5.728162 4.734857 5.278161 6.131524 7.106759 3.447458 5.335523 3.916030 2.176773 3.438849 1.096314 2.179782 5.565328 4.379383 6.157144 5.323007 6.671879 5.385116 6.941692 7.172769 7.826126 7.603800 5.546820 4.901806 6.356747 5.014278 2.519976 4.347037 0.000000 6.196564 6.836910 5.471277 6.036844 7.659869 7.961765 3.940714 6.160772 3.443774 3.445730 2.181592 2.183480 1.095971 5.937716 5.333210 6.852014 5.635457 8.328349 7.128257 8.373428 7.699940 8.638183 8.631726 5.981563 6.085019 7.239347 4.348211 4.357891 2.513955 2.513513 0.000000 1.3664653 0.4774444 0.4438809 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= 164 165 165 165 165 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 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= 6236 LenP2D= 21128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.04D-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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.231525337799 -542.342632482668 -0.111107144868 -542.540725596564 -0.198093113896 -542.543061974369 -0.002336377805 -542.548620231288 -0.005558256919 -542.548733315426 -0.000113084138 -542.548749958719 -0.000016643293 -542.548752505578 -0.000002546859 -542.548661640739 0.000090864839 -542.548661879750 -0.000000239010 -542.548661826851 0.000000052898 -542.548661935959 -0.000000109108 -542.548661939195 -0.000000003235 -542.548661939263 -0.000000000069 -542.548661939266 -0.000000000002 -542.548661939266 -0.000000000001 -542.548661939 16 5.402707050751e+02 -2.904812579463e+03 1.000486444925e+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. 1.99004512e-01 4.28989599e-01 2.13807755e-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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000514483 -0.012254766 -0.012015922 0.006489601 -0.004507661 0.003385458 -0.002315309 -0.001584596 -0.001917966 -0.002967752 -0.001837989 0.007066799 0.003886452 -0.001851585 0.001795861 0.005177394 0.000560219 -0.001920239 0.006611916 0.008776387 -0.003841367 -0.000970930 0.002783935 -0.006864842 -0.000546453 0.002758286 -0.000922034 0.004330319 -0.008087750 -0.003361491 -0.006472728 0.008321016 0.001640084 -0.002278935 -0.008202594 0.001964189 -0.008959184 -0.001431652 0.005660341 -0.005113381 0.000415541 -0.002548722 -0.001051025 -0.003468162 0.000745784 0.006573388 0.000776474 0.004428823 -0.001978248 0.006681515 -0.001489690 0.001629584 0.001157207 -0.004652090 -0.004504938 -0.001736423 0.002944173 0.006289558 0.000934300 0.005455078 -0.003374407 0.006750470 0.000965789 0.005155348 0.000923543 0.005319201 0.001578634 -0.003357447 -0.004361017 -0.005203256 0.004493654 -0.002354588 -0.001921718 -0.003372056 0.002613229 0.005105583 0.002543846 -0.002108333 0.002493483 0.006003554 -0.002032133 0.001448947 -0.000806093 -0.000052665 -0.003462125 0.004183053 0.001484020 -0.001392238 -0.004941391 0.001778230 -0.004772065 -0.000622834 0.003196042 0.012254766 0.004381447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.555684172969 -542.555712837189 -0.000028664220 -542.555712873747 -0.000000036557 -542.555712912460 -0.000000038714 -542.555712921252 -0.000000008791 -542.555712922083 -0.000000000831 -542.555712922110 -0.000000000028 -542.555712922095 0.000000000015 -542.555712922 8 5.396114647430e+02 -2.877898997750e+03 9.874463116212e+02 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.745930 -9.954167 -9.947575 -9.906418 -9.903263 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0.584388 0.608681 0.619985 0.628950 0.649330 0.656026 0.683434 0.736853 0.758498 0.808193 0.877192 0.894104 0.911929 0.921823 0.925050 0.940493 0.961535 0.992169 1.004237 1.025046 1.046840 1.055082 1.064125 1.084517 1.098425 1.108165 1.121652 1.129908 1.139570 1.153853 1.160585 1.171878 1.191990 1.237759 1.263197 1.293823 1.305910 1.330924 1.380367 1.424984 1.511524 1.754621 22.316927 22.479044 22.534203 22.561610 22.616075 22.637818 22.642237 22.649026 22.659165 22.683785 22.699370 22.786420 41.572717 29.117733 15.962835 15.959243 15.954554 15.956046 15.955675 15.955300 15.956274 15.954622 15.956059 15.955803 15.955724 15.955756 2.407217 1.495394 1.463367 1.632143 1.607916 1.546614 1.348689 1.341803 1.493600 1.433606 1.528342 1.450337 1.044304 1.223343 1.298621 1.118834 1.128905 1.317875 1.128619 1.185252 1.103696 1.116114 1.027621 1.115482 1.192120 1.200366 1.096342 1.087035 1.302070 1.395771 1.338950 1.344462 2.043480 1.137424 1.267800 2.246595 1.440394 1.368910 1.849551 1.305574 1.569559 1.109438 1.252773 1.226170 1.146518 1.104003 1.153424 1.148500 1.276768 1.324162 1.170159 1.315156 0.996959 0.787999 1.001626 1.169956 1.108967 1.274525 1.357435 1.297662 1.266749 1.284887 1.223526 1.367110 1.265263 1.344375 1.381064 1.332394 1.394345 1.295662 1.165845 1.148908 1.385183 1.593355 1.359099 1.446270 1.481729 1.833963 1.954240 1.848136 1.856636 1.378476 1.661157 2.217717 1.631635 1.744301 2.579114 1.949973 2.169885 1.980358 1.967140 2.126124 2.044935 2.037265 2.034309 2.132595 1.857720 2.015968 1.942408 2.139181 2.669558 1.799509 2.651082 2.087134 1.964524 2.791319 2.336326 2.696979 2.855410 2.770966 2.978408 2.975948 2.927459 3.007592 3.060366 2.810368 3.080885 3.002767 2.972440 2.805796 2.936061 2.675367 2.677389 2.615896 2.609787 2.669819 2.700536 2.636984 2.717900 2.659800 2.674476 2.654522 2.746845 2.910964 2.770065 2.865106 2.805909 3.043208 2.950742 5.302979 57.408202 57.416231 57.411644 57.406133 57.400783 57.368048 57.399046 57.399280 57.389984 57.394351 57.394792 57.382519 105.844561 5.396114647430D+02 PT1337S Mon Oct 9 10:54:13 2017 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.304610 0.347035 -0.126417 -0.733777 -0.728744 -0.724534 0.477069 -0.731641 -0.450255 -0.391743 -0.225311 -0.236884 -0.247730 0.187864 0.252742 0.218252 0.220056 0.232042 0.226221 0.198728 0.207100 0.221787 0.232836 0.216934 0.237854 0.227082 0.237307 0.276020 0.226357 0.228892 0.229468 0.00000 -9.90179 -9.90165 -9.90149 -9.89613 -9.88211 -9.87979 -9.87843 -9.87649 -0.91294 -0.77223 -0.72600 -0.68807 -0.66861 -0.64613 -0.61749 -0.61578 -0.56218 -0.54188 -0.51829 -0.48475 -0.45502 -0.43319 -0.41170 -0.39567 -0.39078 -0.38865 -0.37631 -0.36752 -0.36018 -0.35617 -0.34229 -0.33640 -0.32128 -0.31817 -0.31532 -0.31162 -0.29970 -0.29536 -0.29171 -0.28768 -0.24364 -0.22154 -0.21528 -0.19536 -0.03405 -0.03372 0.06676 0.07724 0.09729 0.10049 0.10588 0.11663 0.12183 0.12304 0.12942 0.13447 0.13946 0.14985 0.15406 0.15718 0.16365 0.17052 0.17276 0.17882 0.18381 0.19171 0.19624 0.20936 0.21118 0.21594 0.22028 0.23173 0.23814 0.25139 0.25682 0.26776 0.27250 0.27919 0.28524 0.28893 0.29920 0.30943 0.32757 0.33449 0.35001 0.35412 0.35643 0.36931 0.37306 0.37660 0.38033 0.39324 0.40289 0.40753 0.41418 0.42236 0.42737 0.43574 0.45861 0.47129 0.48409 0.48787 0.49345 0.51852 0.53548 0.55986 0.58439 0.60868 0.61998 0.62895 0.64933 0.65603 0.68343 0.73685 0.75850 0.80819 0.87719 0.89410 0.91193 0.92182 0.92505 0.94049 0.96154 0.99217 1.00424 1.02505 1.04684 1.05508 1.06412 1.08452 1.09843 1.10817 1.12165 1.12991 1.13957 1.15385 1.16058 1.17188 1.19199 1.23776 1.26320 1.29382 1.30591 1.33092 1.38037 1.42498 1.51152 1.75462 22.31693 22.47904 22.53420 22.56161 22.61608 22.63782 22.64224 22.64903 22.65917 22.68378 22.69937 22.78642 41.57272 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74593 -9.95417 -9.94757 -9.90642 -9.90326 -9.90179 -9.90165 -9.90149 -9.89613 -9.88211 -9.87979 -9.87843 -9.87649 -0.91294 -0.77223 -0.72600 -0.68807 -0.66861 -0.64613 -0.61749 -0.61578 -0.56218 -0.54188 -0.51829 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6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13241 0.85935 0.94078 0.94039 1.07460 1.14021 1.18711 0.28887 0.37527 0.37440 1.17458 0.81400 0.75315 0.42726 0.78539 0.88873 0.79449 0.00680 0.01946 0.01174 1.17443 0.81395 0.73857 0.62239 0.81047 0.84971 0.88836 0.04157 0.13860 0.06495 1.17424 0.81426 0.72562 0.69846 0.91639 0.92239 0.87430 0.18352 0.23923 0.15457 1.17425 0.81424 0.72734 0.69373 0.90802 0.87534 0.92628 0.20395 0.15284 0.23065 1.17426 0.81428 0.72686 0.68523 0.89579 0.89548 0.91703 0.18893 0.18287 0.21715 1.17443 0.81391 0.75959 0.39533 0.86243 0.91788 0.79730 -0.07332 -0.23654 0.10448 1.17426 0.81423 0.72821 0.69092 0.92652 0.92859 0.85182 0.22369 0.24202 0.13285 1.17438 0.81406 0.74964 0.55504 0.87993 0.92757 0.80663 0.12700 0.18824 0.21531 1.17438 0.81403 0.75180 0.55333 0.88295 0.93179 0.79852 0.11570 0.16664 0.19950 1.17442 0.81416 0.75556 0.51917 0.87689 0.92764 0.79765 0.10064 0.06408 0.19051 1.17442 0.81414 0.75505 0.52482 0.87379 0.93197 0.79672 0.05640 0.11212 0.18824 1.17442 0.81418 0.75476 0.53469 0.88842 0.90855 0.80534 0.16752 -0.02318 0.21992 0.51847 0.29789 0.50958 0.25051 0.50944 0.28227 0.51211 0.26510 0.50945 0.26199 0.50986 0.26516 0.50977 0.29525 0.51215 0.28220 0.50921 0.27827 0.50935 0.26203 0.50927 0.27564 0.50869 0.25799 0.51018 0.26409 0.51623 0.25594 0.51288 0.22324 0.51636 0.26086 0.51633 0.26033 0.51610 0.25821 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.313407 0.324392 -0.143006 -0.702986 -0.706647 -0.697861 0.484497 -0.713105 -0.437785 -0.388643 -0.220728 -0.227681 -0.244608 0.183644 0.239906 0.208288 0.222790 0.228552 0.224977 0.194973 0.205650 0.212519 0.228616 0.215088 0.233319 0.225728 0.227830 0.263876 0.222780 0.223333 0.225698 0.00000 1.72068840e-01 4.47569663e-01 2.59560024e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4374 1.1376 0.6597 1.3859 -75.4875 -75.7480 -81.2379 1.3572 -0.9673 -2.1023 2.0037 1.7432 -3.7468 1.3572 -0.9673 -2.1023 -55.3198 -18.1000 6.5465 -30.1992 -4.3301 25.7585 -17.8647 -6.8063 6.0077 -0.7996 -2525.1959 -527.3972 -759.6266 57.8661 62.1521 61.4056 31.8279 116.5416 31.8844 -516.4998 -538.9695 -219.7979 15.0300 27.3643 25.4005 0 -542.5557129 6.73E-9 2.516E-5 1.4896684,1.2959955,-2.7856638,1.0090455,-0.7191995,-1.5629748 C01 [X(C12H18O1)] 0.1720688 0.4475697 0.25956 @ 0.000005356 -0.000039774 0.000068842 -0.000082254 0.000004275 -0.000109353 0.000029325 0.000032060 0.000019960 -0.000067506 0.000047110 0.000048075 0.000023096 -0.000010170 0.000001368 0.000053375 0.000080521 -0.000037894 -0.000015306 -0.000036168 0.000006818 0.000004931 -0.000004960 -0.000025394 -0.000004246 -0.000013248 0.000000982 -0.000008288 0.000034507 -0.000004108 0.000007138 -0.000008475 -0.000005792 0.000005538 0.000013616 0.000000775 0.000014882 -0.000001694 -0.000007024 -0.000022749 -0.000020443 0.000000633 0.000013513 -0.000007433 -0.000009004 0.000014843 -0.000012084 -0.000003728 0.000015245 -0.000008124 -0.000014837 -0.000004401 0.000006101 0.000003284 0.000005611 0.000002230 0.000003038 -0.000015688 0.000025420 -0.000000718 0.000024531 -0.000007916 0.000024833 -0.000009252 -0.000003572 0.000004048 -0.000000087 -0.000022771 0.000007056 0.000005757 -0.000015603 0.000009660 0.000004945 -0.000014434 0.000016694 -0.000013395 -0.000003385 -0.000002789 0.000001013 -0.000001416 -0.000000365 0.000004127 -0.000010848 0.000009963 0.000001994 -0.000002575 -0.000008274 0.000003827 0.000002202 0.000006098 0.000004124 -0.000002948 -0.000002847 160.12779999999998 AuxInfo=1/0/N:8,4,5,6,13,11,12,9,10,3,7,2,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31OCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s7;s7;s9;s10;s11s12;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000185024 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:8,4,5,6,13,11,12,9,10,3,7,2,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31OCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s7;s7;s9;s10;s11s12;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15159.inp" -scrdir="/scratch/" chk=000185024-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 000185024 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000315 0.000066 0.101471 0.031078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.682171e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 808.2855034154 166 384 166 49 49 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 0 160.12779999999998 AuxInfo=1/0/N:8,4,5,6,13,11,12,9,10,3,7,2,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31OCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s7;s7;s9;s10;s11s12;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.501557 0.000000 1.476984 2.555300 0.000000 2.523826 1.545531 3.046527 0.000000 2.371628 1.540583 3.775394 2.540938 0.000000 2.489811 1.547638 3.137673 2.553500 2.539628 0.000000 2.493851 3.399878 1.531438 3.253703 4.518957 4.312301 0.000000 2.402823 3.738463 1.542339 4.528062 4.709490 4.073189 2.535668 0.000000 3.745680 4.401914 2.560807 3.920615 5.679369 5.084353 1.416371 3.430786 0.000000 2.914647 3.862717 2.559574 3.684268 4.569362 5.102185 1.417234 3.309093 2.441090 0.000000 4.905261 5.521963 3.864061 4.810318 6.669628 6.356720 2.460001 4.642254 1.414183 2.824949 0.000000 4.299624 5.098038 3.859919 4.615304 5.748696 6.367586 2.456401 4.550577 2.819724 1.412285 2.444959 0.000000 5.131714 5.817997 4.375369 5.113260 6.702955 6.915329 2.844745 5.105352 2.449428 2.452263 1.413943 1.415547 0.000000 2.135469 2.654021 1.110943 2.995822 4.103428 2.747208 2.164787 2.171898 2.662533 3.433981 4.065322 4.605281 4.861741 0.000000 2.752768 2.192881 3.293549 1.103305 2.784075 3.514715 3.079852 4.740247 3.825416 3.096423 4.464329 3.852540 4.479341 3.543699 0.000000 3.472931 2.184526 4.093449 1.105870 2.795840 2.815436 4.337722 5.549846 4.884054 4.730420 5.695928 5.560625 6.001858 3.905311 1.794177 0.000000 2.851365 2.209619 2.812089 1.104511 3.514570 2.808606 2.883479 4.337754 3.193449 3.650572 4.134169 4.493280 4.704126 2.479956 1.785326 1.785831 0.000000 2.568316 2.182367 4.013124 3.500140 1.103806 2.782723 4.980079 4.607491 6.226825 5.042393 7.298326 6.313028 7.339040 4.402113 3.781212 3.817710 4.361886 0.000000 2.619542 2.183309 3.988271 2.763454 1.103875 3.501355 4.406739 4.927602 5.625665 4.120193 6.435804 5.165808 6.243128 4.528438 2.548738 3.119673 3.783948 1.788387 0.000000 3.365663 2.189968 4.680257 2.823178 1.104978 2.797445 5.388900 5.701643 6.430462 5.481594 7.388960 6.574782 7.455821 4.832426 3.177088 2.625736 3.839725 1.796019 1.795544 0.000000 2.813208 2.211096 2.903574 2.814482 3.513934 1.105671 4.057180 3.836098 4.569654 5.100815 5.892768 6.310964 6.653196 2.157008 3.821800 3.179355 2.617450 3.793892 4.364158 3.824511 0.000000 3.452588 2.193176 4.161952 2.816749 2.810529 1.105507 5.199076 5.173872 5.878574 5.933834 7.079665 7.122213 7.633919 3.706005 3.833769 2.626990 3.164020 3.169725 3.820606 2.615072 1.782916 0.000000 2.697034 2.187810 3.443236 3.510437 2.764618 1.104101 4.817520 3.982109 5.711526 5.555417 7.036547 6.907041 7.558320 3.192751 4.354870 3.823466 3.819817 2.549696 3.777574 3.119225 1.792522 1.794116 0.000000 3.384269 4.639001 2.193907 5.222710 5.733371 4.877437 2.762438 1.104840 3.233462 3.666113 4.360602 4.689123 4.982421 2.548935 5.423713 6.254314 4.829384 5.691286 5.932290 6.697374 4.432290 5.957171 4.855200 0.000000 2.616498 4.102976 2.179007 4.935437 4.778806 4.703790 2.812859 1.104127 3.901431 3.095534 4.913427 4.298322 5.080092 3.087688 4.940386 5.982544 4.921340 4.591175 4.797960 5.850469 4.671232 5.789820 4.542408 1.790613 0.000000 2.661018 3.809760 2.185386 4.861858 4.697724 3.785377 3.493092 1.103749 4.356196 4.296299 5.645471 5.597051 6.172775 2.487584 5.254509 5.776116 4.740907 4.400166 5.115442 5.628438 3.584912 4.877060 3.432878 1.800159 1.791001 0.000000 4.076728 4.594903 2.762875 4.165843 6.021824 4.943983 2.179538 3.554344 1.098267 3.437432 2.177956 3.917977 3.442232 2.430792 4.340823 5.038330 3.255206 6.533160 6.155807 6.702756 4.220930 5.706789 5.574574 3.210651 4.278282 4.303264 0.000000 2.579104 3.606298 2.742627 3.738615 3.980246 4.952952 2.167498 3.332591 3.428003 1.095554 3.920301 2.186649 3.449854 3.759750 3.118714 4.747145 3.998092 4.331007 3.413173 4.959276 5.169248 5.783628 5.264356 3.945920 2.870838 4.182742 4.334329 0.000000 5.862324 6.385867 4.738652 5.576260 7.608372 7.086208 3.450492 5.472484 2.179273 3.921135 1.096204 3.440135 2.180056 4.756426 5.310330 6.370188 4.774625 8.265233 7.427014 8.267521 6.506316 7.753779 7.808933 5.046680 5.838463 6.430431 2.504939 5.016431 0.000000 4.948054 5.728162 4.734857 5.278161 6.131524 7.106759 3.447458 5.335523 3.916029 2.176773 3.438850 1.096314 2.179782 5.565328 4.379383 6.157144 5.323007 6.671879 5.385116 6.941692 7.172768 7.826126 7.603800 5.546820 4.901806 6.356747 5.014278 2.519975 4.347037 0.000000 6.196565 6.836909 5.471277 6.036845 7.659869 7.961765 3.940714 6.160772 3.443774 3.445730 2.181592 2.183480 1.095971 5.937716 5.333210 6.852014 5.635457 8.328350 7.128257 8.373428 7.699939 8.638183 8.631726 5.981563 6.085019 7.239347 4.348211 4.357890 2.513956 2.513513 0.000000 C12H18O 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 0 160.12779999999998 AuxInfo=1/0/N:8,4,5,6,13,11,12,9,10,3,7,2,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31OCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s2;s3;s3;s7;s7;s9;s10;s11s12;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3664653 0.4774444 0.4438809 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= 6236 LenP2D= 21128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.04D-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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.255426992725 -542.358881999145 -0.103455006420 -542.546542665853 -0.187660666708 -542.549250852326 -0.002708186473 -542.555566400403 -0.006315548078 -542.555661120175 -0.000094719772 -542.555677355386 -0.000016235211 -542.555680273316 -0.000002917929 -542.555762939756 -0.000082666440 -542.555763407905 -0.000000468149 -542.555763332167 0.000000075737 -542.555763461772 -0.000000129605 -542.555763467036 -0.000000005264 -542.555763467201 -0.000000000164 -542.555763467222 -0.000000000021 -542.555763467238 -0.000000000017 -542.555763467 16 5.396110743669e+02 -2.877898329775e+03 9.874459885254e+02 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=98408272. 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= 5.97D-15 1.04D-09 XBig12= 2.03D+02 7.62D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 3.95D+01 1.49D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 1.42D-01 4.14D-02. 93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 2.24D-05 5.49D-04. 44 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 4.63D-09 7.09D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 3.80D-13 5.06D-08. 1 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 2.46D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 420 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.632 12.308 112.706 -5.750 10.603 118.098 248.037 31.738 184.129 -17.961 35.350 228.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1455.900S Mon Oct 9 11:00:25 2017 -18.74595 -9.95418 -9.94758 -9.90642 -9.90327 -9.90179 -9.90166 -9.90149 -9.89613 -9.88212 -9.87979 -9.87844 -9.87649 -0.91295 -0.77224 -0.72600 -0.68807 -0.66862 -0.64613 -0.61749 -0.61578 -0.56218 -0.54188 -0.51829 -0.48475 -0.45503 -0.43319 -0.41171 -0.39569 -0.39078 -0.38866 -0.37631 -0.36752 -0.36018 -0.35617 -0.34229 -0.33640 -0.32128 -0.31817 -0.31532 -0.31163 -0.29971 -0.29536 -0.29170 -0.28768 -0.24365 -0.22155 -0.21528 -0.19537 -0.03406 -0.03372 0.06674 0.07724 0.09729 0.10048 0.10588 0.11662 0.12183 0.12303 0.12940 0.13446 0.13944 0.14983 0.15406 0.15717 0.16364 0.17051 0.17275 0.17881 0.18380 0.19170 0.19623 0.20934 0.21116 0.21594 0.22027 0.23172 0.23813 0.25137 0.25679 0.26774 0.27250 0.27918 0.28524 0.28890 0.29919 0.30945 0.32754 0.33448 0.34998 0.35410 0.35640 0.36930 0.37306 0.37660 0.38032 0.39325 0.40289 0.40754 0.41419 0.42233 0.42736 0.43574 0.45860 0.47128 0.48406 0.48784 0.49343 0.51844 0.53544 0.55981 0.58438 0.60866 0.61996 0.62890 0.64931 0.65600 0.68341 0.73685 0.75842 0.80819 0.87718 0.89408 0.91192 0.92181 0.92501 0.94049 0.96153 0.99217 1.00424 1.02503 1.04682 1.05506 1.06411 1.08452 1.09842 1.10816 1.12165 1.12990 1.13955 1.15384 1.16056 1.17185 1.19198 1.23776 1.26318 1.29382 1.30591 1.33092 1.38036 1.42500 1.51153 1.75462 22.31692 22.47904 22.53420 22.56161 22.61607 22.63781 22.64223 22.64902 22.65916 22.68378 22.69936 22.78642 41.57269 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.313247 0.324088 -0.143412 -0.702913 -0.706595 -0.697784 0.484610 -0.712959 -0.437705 -0.388791 -0.220739 -0.227669 -0.244572 0.183753 0.239913 0.208283 0.222815 0.228563 0.224976 0.194947 0.205677 0.212538 0.228641 0.215075 0.233306 0.225730 0.227789 0.263874 0.222801 0.223330 0.225679 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 C C C C C C C C C C C C -0.313247 0.324088 0.040341 -0.031902 -0.058109 -0.050929 0.484610 -0.038847 -0.209916 -0.124917 0.002062 -0.004339 -0.018893 0.00000 1.10467649e-01 -8.33164422e-02 5.27447875e-01 1.56632203e+02 1.23084104e+01 1.12706146e+02 -5.74993023e+00 1.06031100e+01 1.18098447e+02 -16.6431 -2.8783 -0.0006 -0.0003 0.0005 8.1773 37.6171 44.4668 59.4143 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 37.3681 43.7732 59.3048 122.3308 138.9807 162.4942 197.9797 209.6635 232.3398 237.7646 266.2014 273.1400 332.6139 354.4720 371.8017 403.7800 437.8965 465.3162 490.7841 555.2288 591.3326 615.8042 707.0848 719.6802 764.4318 769.4662 810.6602 856.7006 900.9292 907.6399 920.9036 934.9726 944.2596 977.9808 987.6837 994.2001 995.5939 1017.6915 1022.3446 1024.9280 1060.1167 1073.7031 1113.3525 1170.2385 1179.2021 1185.9957 1206.9383 1243.3462 1261.0181 1285.2307 1299.8071 1335.9982 1368.0960 1375.7155 1381.0433 1385.7941 1397.2330 1438.5411 1445.8904 1458.0935 1460.1318 1463.9311 1468.5798 1469.9393 1472.4100 1481.1634 1491.8525 1593.4254 1612.3408 2959.8414 2979.3627 2983.5457 2988.3177 2990.4688 3069.5834 3076.2444 3086.6512 3090.1638 3090.7734 3095.7280 3096.2833 3098.0489 3106.2586 3122.1687 3134.5349 3147.8416 3161.1710 3.5335 2.8607 3.5960 1.7981 1.5197 2.5274 2.2448 1.1161 1.0633 1.2409 2.8023 2.6591 2.6994 2.7793 2.6548 2.8294 2.9044 2.5723 3.2387 3.2542 4.1335 6.4397 1.6985 3.5580 3.3776 1.8680 2.6821 1.2491 1.6297 1.7075 1.4291 2.7333 1.2061 1.3865 4.4402 1.7317 1.8462 1.4214 1.5724 1.9310 1.7665 1.7656 2.2365 1.0592 1.3221 1.6371 2.2130 3.0140 2.9784 1.5715 1.3232 1.3154 1.2564 1.2337 1.3076 4.3312 1.2110 1.9985 1.0851 1.0553 1.0488 1.0499 1.0798 1.0857 1.0647 2.0396 1.0568 6.1162 6.1006 1.0825 1.0354 1.0357 1.0348 1.0356 1.0987 1.0987 1.1004 1.0999 1.0999 1.0996 1.1008 1.0995 1.0875 1.0859 1.0915 1.0951 1.1011 0.0029 0.0032 0.0075 0.0159 0.0173 0.0393 0.0518 0.0289 0.0338 0.0413 0.1170 0.1169 0.1760 0.2058 0.2162 0.2718 0.3281 0.3281 0.4596 0.5911 0.8516 1.4388 0.5003 1.0858 1.1629 0.6516 1.0385 0.5401 0.7794 0.8288 0.7141 1.4078 0.6336 0.7813 2.5520 1.0085 1.0782 0.8674 0.9683 1.1952 1.1697 1.1992 1.6334 0.8546 1.0831 1.3567 1.8994 2.7452 2.7904 1.5294 1.3171 1.3833 1.3855 1.3756 1.4694 4.9007 1.3929 2.4366 1.3366 1.3219 1.3175 1.3257 1.3721 1.3822 1.3600 2.6363 1.3858 9.1495 9.3441 5.5872 5.4151 5.4319 5.4444 5.4568 6.0992 6.1256 6.1771 6.1881 6.1907 6.2090 6.2176 6.2179 6.1822 6.2365 6.3187 6.3933 6.4829 0.3030 0.1096 0.7000 1.5958 0.4351 1.0971 1.4328 0.0965 0.0730 0.0879 0.3562 0.1338 2.1670 1.2322 0.8703 0.3283 4.4644 1.1441 2.5529 20.2689 5.4196 0.0256 58.1925 4.4770 0.3921 43.0925 4.6748 0.2423 1.2300 8.5787 2.1423 61.4401 0.0620 0.5321 11.4454 22.6941 16.4679 0.2953 2.9603 13.3178 63.7390 13.6593 0.5672 1.0478 46.0351 67.4700 7.5526 35.9630 23.0527 13.2053 2.6526 4.2158 36.5710 25.2506 18.7772 2.9842 20.8056 10.2158 1.8218 7.3213 1.7453 2.5265 1.1255 15.0961 6.9038 12.8805 21.9669 0.8207 4.0691 24.7734 26.8404 23.1297 26.9381 15.5128 11.2077 56.9446 6.3111 36.2367 22.1750 54.0899 17.9526 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