Gaussian 09 GINC-KIMIK2068 CBGUSER 000226595 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 124.09570000000001 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15780.inp" -scrdir="/scratch/" chk=000226595.chk nprocshared=4 mem=3800MB #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 000226595 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 2 3 3 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 22 4 5 7 11 4 6 8 12 13 6 14 15 16 17 9 18 19 10 20 21 23 24 25 26 27 28 1.4253 0.9721 1.5435 1.5368 1.5243 1.0983 1.5368 1.5268 1.5203 1.0996 1.095 1.5216 1.097 1.0946 1.0965 1.0943 1.5164 1.0967 1.0966 1.5188 1.0968 1.0962 1.0939 1.0948 1.0951 1.0948 1.0937 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 7 4 4 4 6 6 8 1 1 1 2 2 3 2 2 2 6 6 14 3 3 3 5 5 16 2 2 2 9 9 18 3 3 3 10 10 20 7 7 7 23 23 24 8 8 8 26 26 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 22 5 7 11 7 11 11 6 8 12 8 12 12 2 3 13 3 13 13 6 14 15 14 15 15 5 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 108.2727 105.7276 112.3696 109.7067 111.4443 108.8452 108.6727 103.3321 115.3798 108.1231 112.8201 107.7103 109.0736 109.1861 111.5831 107.0302 105.6222 112.5355 110.9462 104.9034 111.4768 112.0248 109.0258 111.6475 107.7622 102.5699 111.4168 112.3397 110.3818 111.9129 108.192 111.3823 110.748 109.3626 109.4454 108.9147 106.8656 111.6236 109.1471 111.2714 108.8211 109.4437 106.367 112.0822 111.1953 109.9172 108.3566 107.3696 107.748 111.0893 112.0231 109.9456 108.3339 107.8053 107.4829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 22 22 22 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 6 6 6 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 6 6 6 12 12 12 2 2 2 14 14 14 15 15 15 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 3 13 1 3 13 1 3 13 1 3 13 6 14 15 6 14 15 6 14 15 9 18 19 9 18 19 9 18 19 1 2 13 1 2 13 1 2 13 5 16 17 5 16 17 5 16 17 10 20 21 10 20 21 10 20 21 3 16 17 3 16 17 3 16 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 57.5128 -58.8644 179.5851 -114.3434 5.7706 126.9634 123.8794 -116.0066 5.1861 2.871 122.985 -115.8223 20.2001 -97.6542 141.4955 142.5712 24.7169 -96.1335 -97.5929 144.5528 23.7025 179.8034 57.7549 -59.7597 61.3415 -60.707 -178.2216 -58.5964 179.3551 61.8405 89.1257 -29.4024 -151.621 -34.4875 -153.0155 84.7658 -156.8884 84.5835 -37.6351 41.8954 -76.1877 162.2278 167.178 49.0949 -72.4896 -72.3883 169.5286 47.9441 -60.2014 179.4678 62.3857 -178.6597 61.0096 -56.0725 61.6905 -58.6403 -175.7223 -38.5178 80.2948 -159.1451 80.9896 -160.1978 -39.6376 -160.0606 -41.248 79.3121 -65.2564 56.1993 175.4252 57.5424 178.9981 -61.776 174.0435 -64.5007 54.7252 -56.2739 65.036 -175.5225 64.2478 -174.4423 -55.0008 -179.9012 -58.5913 60.8502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4512 LenP2D= 15832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.29D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00378 0.00451 0.00516 0.00529 0.00589 0.01256 0.02149 0.02156 0.03546 0.03647 0.03734 0.03963 0.04086 0.04383 0.04538 0.04835 0.04929 0.04965 0.05278 0.05565 0.05612 0.05648 0.05664 0.05689 0.05849 0.06080 0.06605 0.06908 0.07312 0.07386 0.08505 0.08568 0.09978 0.11234 0.12329 0.12343 0.13742 0.15769 0.15828 0.16000 0.16002 0.16019 0.16021 0.16374 0.16585 0.18487 0.20312 0.21948 0.22398 0.26170 0.26717 0.28701 0.29357 0.29958 0.30228 0.30485 0.30621 0.31859 0.32989 0.33849 0.33957 0.34014 0.34052 0.34095 0.34121 0.34207 0.34241 0.34254 0.34257 0.34271 0.34295 0.34332 0.34399 0.34419 0.35829 0.37254 0.52494 RFO step: Lambda=-1.01438097D-08. 1 2 0.00127720 0.00000078 0.00000045 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.80083 1.87343 2.96534 2.95843 2.92592 2.09714 2.94886 2.93231 2.91476 2.10281 2.08325 2.92765 2.09512 2.08700 2.09986 2.08781 2.91809 2.09789 2.09497 2.91816 2.09580 2.09379 2.08936 2.09131 2.08912 2.09186 2.08657 2.08921 1.89290 1.84490 1.97251 1.86884 1.98415 1.91539 1.87488 1.79600 2.01917 1.85820 2.01826 1.87114 1.88977 1.95196 1.96733 1.78726 1.84407 1.95534 1.96156 1.83529 1.91200 1.96666 1.90556 1.97291 1.87088 1.79790 1.92223 1.97026 1.93414 1.97378 1.86644 1.97923 1.90258 1.90082 1.91172 1.90560 1.86010 1.97882 1.89458 1.90785 1.91648 1.90219 1.86021 1.94536 1.93397 1.94181 1.87907 1.87976 1.88107 1.94034 1.92880 1.94043 1.89007 1.88020 1.88188 1.06036 -1.01453 -3.12620 -1.98007 0.16646 2.30789 2.12240 -2.01426 0.12717 0.06138 2.20791 -1.93384 0.28843 -1.75741 2.44475 2.46190 0.41606 -1.66496 -1.72133 2.51601 0.43499 -3.07847 1.07007 -0.95296 1.10166 -1.03298 -3.05601 -1.02099 3.12756 1.10453 1.58089 -0.55584 -2.69329 -0.63689 -2.77362 1.37211 -2.73715 1.40931 -0.72814 0.73488 -1.32889 2.86954 2.95324 0.88947 -1.19528 -1.22073 2.99869 0.91393 -1.08348 3.06505 1.04246 3.09868 0.96403 -1.05856 0.99956 -1.13510 3.12550 -0.63581 1.41960 -2.76810 1.41441 -2.81336 -0.71788 -2.78814 -0.73273 1.36276 -1.04544 1.04684 3.13928 1.08412 -3.10678 -1.01434 3.11490 -1.07601 1.01644 -0.98829 1.11108 -3.08298 1.13415 -3.04967 -0.96054 -3.11740 -1.01803 1.07110 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00005 0.00002 0.00006 0.00002 0.00002 -0.00005 -0.00005 0.00001 0.00006 0.00002 0.00004 0.00002 -0.00001 0.00006 -0.00001 0.00000 0.00005 -0.00001 -0.00001 0.00000 0.00006 0.00002 0.00003 -0.00004 0.00001 -0.00001 -0.00002 0.00012 0.00002 -0.00008 -0.00006 -0.00010 0.00024 -0.00001 -0.00008 -0.00002 -0.00012 0.00002 0.00007 0.00012 0.00005 -0.00003 0.00003 -0.00016 -0.00001 0.00013 0.00011 -0.00008 0.00000 0.00002 -0.00002 -0.00005 0.00006 -0.00003 0.00003 0.00004 0.00001 -0.00010 -0.00010 0.00001 0.00003 -0.00004 0.00011 0.00000 0.00000 0.00001 -0.00011 0.00011 0.00000 -0.00001 -0.00008 -0.00003 0.00000 -0.00006 0.00011 0.00006 -0.00002 -0.00010 -0.00002 0.00002 0.00004 0.00008 0.00043 0.00062 0.00046 0.00162 0.00150 0.00156 0.00178 0.00167 0.00172 0.00187 0.00176 0.00181 -0.00140 -0.00145 -0.00134 -0.00155 -0.00160 -0.00149 -0.00146 -0.00151 -0.00140 0.00013 0.00023 0.00022 0.00023 0.00034 0.00032 0.00001 0.00011 0.00010 -0.00112 -0.00105 -0.00102 -0.00107 -0.00101 -0.00097 -0.00113 -0.00106 -0.00102 0.00020 0.00013 0.00027 0.00013 0.00006 0.00020 0.00034 0.00028 0.00041 -0.00021 -0.00035 -0.00029 -0.00009 -0.00024 -0.00017 -0.00028 -0.00043 -0.00036 0.00076 0.00077 0.00068 0.00074 0.00075 0.00066 0.00069 0.00070 0.00060 -0.00061 -0.00076 -0.00070 -0.00070 -0.00085 -0.00079 -0.00066 -0.00081 -0.00075 -0.00006 -0.00011 -0.00009 0.00004 -0.00002 0.00001 0.00008 0.00003 0.00005 0.00000 -0.00003 -0.00001 0.00003 0.00004 -0.00003 0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00002 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0.00023 0.00032 0.00033 0.00027 0.00024 0.00026 0.00019 -0.00023 -0.00023 -0.00023 -0.00019 -0.00019 -0.00019 -0.00023 -0.00023 -0.00023 -0.00007 -0.00005 -0.00008 0.00002 0.00004 0.00000 0.00004 0.00005 0.00002 -0.00016 0.00002 0.00001 0.00009 0.00006 -0.00001 -0.00003 -0.00008 -0.00002 0.00003 0.00000 0.00003 0.00000 0.00000 0.00004 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00007 -0.00001 -0.00005 -0.00004 -0.00016 0.00031 -0.00003 -0.00009 -0.00001 -0.00011 0.00001 0.00005 0.00013 0.00004 -0.00006 0.00000 -0.00012 0.00000 0.00016 0.00019 -0.00006 0.00001 -0.00003 -0.00005 -0.00007 0.00012 -0.00004 0.00003 0.00001 0.00003 -0.00015 -0.00008 0.00004 0.00005 -0.00005 0.00005 0.00000 -0.00001 0.00008 -0.00016 0.00011 -0.00005 0.00003 -0.00007 -0.00005 0.00004 -0.00005 0.00009 0.00005 0.00000 -0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00041 0.00059 0.00043 0.00189 0.00175 0.00187 0.00213 0.00199 0.00211 0.00222 0.00208 0.00220 -0.00173 -0.00177 -0.00165 -0.00191 -0.00195 -0.00183 -0.00183 -0.00187 -0.00175 0.00021 0.00030 0.00025 0.00038 0.00047 0.00042 0.00011 0.00021 0.00016 -0.00120 -0.00112 -0.00113 -0.00114 -0.00107 -0.00108 -0.00122 -0.00114 -0.00115 0.00005 -0.00001 0.00018 -0.00002 -0.00008 0.00011 0.00019 0.00013 0.00032 -0.00043 -0.00062 -0.00062 -0.00032 -0.00051 -0.00050 -0.00049 -0.00068 -0.00067 0.00104 0.00107 0.00091 0.00106 0.00109 0.00093 0.00093 0.00096 0.00080 -0.00084 -0.00099 -0.00093 -0.00089 -0.00104 -0.00098 -0.00089 -0.00104 -0.00098 -0.00013 -0.00016 -0.00017 0.00005 0.00002 0.00001 0.00012 0.00009 0.00007 2.80067 1.87345 2.96536 2.95852 2.92598 2.09713 2.94883 2.93223 2.91474 2.10284 2.08325 2.92768 2.09512 2.08699 2.09990 2.08782 2.91811 2.09792 2.09496 2.91816 2.09580 2.09382 2.08936 2.09133 2.08909 2.09186 2.08658 2.08919 1.89297 1.84489 1.97246 1.86880 1.98399 1.91569 1.87485 1.79591 2.01917 1.85809 2.01827 1.87119 1.88990 1.95200 1.96727 1.78726 1.84395 1.95534 1.96172 1.83548 1.91194 1.96667 1.90554 1.97286 1.87081 1.79802 1.92220 1.97029 1.93415 1.97381 1.86629 1.97915 1.90262 1.90088 1.91166 1.90564 1.86011 1.97880 1.89466 1.90769 1.91659 1.90214 1.86023 1.94529 1.93391 1.94185 1.87902 1.87985 1.88112 1.94035 1.92878 1.94041 1.89005 1.88024 1.88189 1.06078 -1.01394 -3.12577 -1.97819 0.16821 2.30976 2.12452 -2.01227 0.12928 0.06360 2.20999 -1.93165 0.28670 -1.75918 2.44310 2.46000 0.41411 -1.66679 -1.72316 2.51414 0.43324 -3.07826 1.07038 -0.95270 1.10204 -1.03251 -3.05559 -1.02087 3.12777 1.10469 1.57969 -0.55696 -2.69443 -0.63803 -2.77468 1.37104 -2.73837 1.40817 -0.72930 0.73493 -1.32890 2.86972 2.95322 0.88940 -1.19517 -1.22054 2.99882 0.91426 -1.08392 3.06442 1.04185 3.09836 0.96352 -1.05906 0.99907 -1.13577 3.12483 -0.63476 1.42067 -2.76719 1.41547 -2.81228 -0.71695 -2.78721 -0.73177 1.36355 -1.04628 1.04585 3.13835 1.08323 -3.10782 -1.01532 3.11401 -1.07705 1.01545 -0.98842 1.11092 -3.08315 1.13420 -3.04965 -0.96054 -3.11728 -1.01794 1.07117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.005038 0.001277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.160124e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 2 3 3 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 22 4 5 7 11 4 6 8 12 13 6 14 15 16 17 9 18 19 10 20 21 23 24 25 26 27 28 1.4821 0.9914 1.5692 1.5655 1.5483 1.1098 1.5605 1.5517 1.5424 1.1128 1.1024 1.5492 1.1087 1.1044 1.1112 1.1048 1.5442 1.1102 1.1086 1.5442 1.1091 1.108 1.1056 1.1067 1.1055 1.107 1.1042 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 5 5 7 4 4 4 6 6 8 1 1 1 2 2 3 2 2 2 6 6 14 3 3 3 5 5 16 2 2 2 9 9 18 3 3 3 10 10 20 7 7 7 23 23 24 8 8 8 26 26 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 22 5 7 11 7 11 11 6 8 12 8 12 12 2 3 13 3 13 13 6 14 15 14 15 15 5 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 108.4553 105.7049 113.0167 107.0764 113.6836 109.7435 107.4226 102.903 115.6901 106.467 115.6378 107.2084 108.276 111.8391 112.72 102.4025 105.6573 112.0327 112.3891 105.1542 109.5497 112.6813 109.1806 113.0393 107.1933 103.0118 110.1359 112.8876 110.8181 113.0895 106.9391 113.4017 109.0101 108.9092 109.5333 109.1826 106.5761 113.3778 108.5514 109.3117 109.8065 108.9873 106.582 111.461 110.8083 111.2576 107.663 107.7024 107.7772 111.1735 110.5121 111.1783 108.293 107.7274 107.8237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 22 22 22 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 6 6 6 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 6 6 6 12 12 12 2 2 2 14 14 14 15 15 15 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 3 13 1 3 13 1 3 13 1 3 13 6 14 15 6 14 15 6 14 15 9 18 19 9 18 19 9 18 19 1 2 13 1 2 13 1 2 13 5 16 17 5 16 17 5 16 17 10 20 21 10 20 21 10 20 21 3 16 17 3 16 17 3 16 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 60.7543 -58.1282 -179.118 -113.4497 9.5375 132.2324 121.6043 -115.4085 7.2864 3.5168 126.504 -110.8011 16.5259 -100.6922 140.074 141.0567 23.8386 -95.3952 -98.625 144.1569 24.923 -176.3834 61.3107 -54.6005 63.1205 -59.1854 -175.0966 -58.4982 179.1959 63.2848 90.5781 -31.8471 -154.3142 -36.4912 -158.9164 78.6164 -156.8272 80.7476 -41.7196 42.1056 -76.1395 164.4126 169.2082 50.9631 -68.4847 -69.9425 171.8124 52.3646 -62.0791 175.6143 59.7287 177.5412 55.2346 -60.651 57.2704 -65.0362 179.0782 -36.429 81.3371 -158.6002 81.04 -161.1939 -41.1313 -159.7484 -41.9823 78.0803 -59.8994 59.9795 179.8677 62.1155 -178.0056 -58.1174 178.4704 -61.6507 58.2375 -56.6249 63.6601 -176.6418 64.9819 -174.7332 -55.035 -178.6136 -58.3287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:9,10,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420683 0.000000 2.450462 2.453885 0.000000 1.425309 1.543458 1.536804 0.000000 3.396950 1.536799 2.378548 2.455592 0.000000 3.118837 2.424814 1.526809 2.403134 1.521569 0.000000 3.554246 1.524251 3.527779 2.548788 2.529404 3.696641 0.000000 2.828611 3.809996 1.520270 2.583755 3.770671 2.538275 4.945533 0.000000 4.763396 2.511629 4.724261 3.893788 3.011103 4.471396 1.516415 6.196959 0.000000 3.234552 4.557968 2.513918 3.077857 4.873862 3.884222 5.411626 1.518813 6.832566 0.000000 2.403304 1.098254 3.216152 2.175229 2.158303 2.976200 2.145090 4.369848 2.728390 5.160493 0.000000 3.342366 2.876263 1.099553 2.149892 2.677335 2.135782 3.535160 2.147731 4.732354 2.762585 3.846827 0.000000 2.035824 2.208302 2.182615 1.094953 3.266963 3.335571 2.576455 3.054781 4.077918 3.028987 2.906496 2.366292 0.000000 4.220377 2.190797 2.775377 3.034442 1.096987 2.146349 2.579182 4.225572 2.936208 5.212421 3.018243 2.621180 3.583634 0.000000 4.021506 2.195831 3.347163 3.345577 1.094634 2.177666 3.102088 4.610949 3.099238 5.819534 2.340504 3.737959 4.220276 1.770383 0.000000 2.984932 2.833956 2.180829 2.784752 2.163223 1.096478 4.291699 2.732510 4.987453 4.161471 2.997710 3.058929 3.841638 3.041395 2.417123 0.000000 4.155482 3.385400 2.190632 3.379404 2.180723 1.094331 4.483460 2.923620 5.132271 4.305556 3.993762 2.426347 4.196275 2.391158 2.670074 1.774557 0.000000 4.045878 2.170345 3.443739 2.788874 2.790341 3.804361 1.096675 4.867852 2.146969 5.214841 3.065225 3.111773 2.575735 2.450475 3.559109 4.614159 4.411225 0.000000 3.516528 2.152730 4.059945 2.783339 3.475006 4.477756 1.096606 5.319260 2.140131 5.542856 2.480323 4.134233 2.521976 3.640880 4.031904 4.961129 5.358072 1.761552 0.000000 3.877914 4.554361 2.146663 3.510549 4.175547 2.784308 5.667561 1.096848 6.826477 2.141205 5.172507 2.459165 3.984377 4.483639 4.961396 3.035130 2.741842 5.477021 6.169420 0.000000 2.600781 4.023751 2.173037 2.880224 4.048761 2.778475 5.339194 1.096210 6.516739 2.148702 4.316845 3.070278 3.533941 4.727160 4.707020 2.520499 3.285449 5.469148 5.652799 1.755672 0.000000 0.972077 2.556799 2.607489 1.960934 3.218870 2.814189 3.926047 2.924498 4.930261 3.690452 2.308765 3.642692 2.843685 4.191800 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0.31275 -0.16064 -0.07142 0.01780 -0.04904 0.05189 0.07512 0.07614 -0.04093 -0.03314 -0.04365 0.00051 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13226 0.85952 0.94105 0.90500 1.32493 1.15348 0.99339 0.50934 0.38879 0.21616 1.17430 0.81402 0.72703 0.54910 0.87668 0.86247 0.89912 -0.01165 0.01364 0.14978 1.17430 0.81406 0.72675 0.53247 0.88074 0.85920 0.90208 -0.00229 -0.00552 0.16437 1.17439 0.81398 0.73803 0.61217 0.87426 0.91045 0.78463 0.03108 0.19994 0.08110 1.17425 0.81416 0.72396 0.61012 0.88307 0.87649 0.92119 0.12252 0.10565 0.27356 1.17425 0.81413 0.72322 0.62160 0.87009 0.90659 0.90505 0.09343 0.21894 0.20450 1.17426 0.81420 0.72795 0.60850 0.86941 0.91321 0.89646 0.07216 0.20331 0.18234 1.17425 0.81422 0.72618 0.60084 0.87194 0.89594 0.91296 0.10141 0.12550 0.17474 1.17421 0.81433 0.72624 0.67414 0.88626 0.92087 0.92050 0.14813 0.21935 0.22642 1.17420 0.81433 0.72545 0.67828 0.91625 0.90340 0.90853 0.21334 0.18926 0.20855 0.51963 0.24109 0.52065 0.25575 0.52617 0.21543 0.51957 0.26064 0.52095 0.25476 0.52048 0.28929 0.51987 0.24155 0.51928 0.27219 0.51959 0.26216 0.51950 0.27705 0.51838 0.28433 0.50035 0.17500 0.51764 0.25224 0.51559 0.27311 0.51578 0.26709 0.51645 0.28037 0.51492 0.22307 0.51645 0.27044 0.7374 -1.7940 0.2478 1.9554 -65.6588 -68.0125 -61.1092 2.5030 -0.2424 2.6098 -0.7320 -3.0857 3.8176 2.5030 -0.2424 2.6098 -4.5360 -3.9104 -13.0410 3.2929 -0.7489 -3.0494 -0.6591 -2.7662 6.3198 -1.3618 -1819.6555 -471.6669 -230.0022 16.6493 10.8034 11.9680 -2.3940 8.5608 -9.4515 -380.1309 -339.2435 -128.8638 -3.6355 -3.3616 4.7215 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 0 124.09570000000001 AuxInfo=1/0/N:9,10,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.527739 0.000000 2.533445 2.493820 0.000000 1.482136 1.569192 1.560468 0.000000 3.505394 1.565535 2.427035 2.498639 0.000000 3.216517 2.473692 1.551711 2.433982 1.549247 0.000000 3.661858 1.548330 3.586619 2.599934 2.606832 3.777016 0.000000 2.931611 3.894938 1.542426 2.626965 3.863950 2.618786 5.019195 0.000000 4.902844 2.584774 4.851953 3.985145 3.164409 4.635665 1.544187 6.348134 0.000000 3.411908 4.675014 2.579516 3.184034 4.992097 3.989719 5.493472 1.544224 6.971990 0.000000 2.467729 1.109757 3.262567 2.171786 2.203692 3.049041 2.158204 4.477206 2.789445 5.300932 0.000000 3.418260 2.861899 1.112759 2.158175 2.698057 2.160489 3.529130 2.166515 4.796290 2.788670 3.847268 0.000000 2.028274 2.230595 2.227297 1.102408 3.343232 3.394086 2.623840 3.070664 4.151487 3.089640 2.875645 2.413427 0.000000 4.338322 2.200389 2.830148 3.087848 1.108692 2.181288 2.633969 4.307582 3.066797 5.303268 3.048686 2.645186 3.683906 0.000000 4.133594 2.236957 3.410933 3.393953 1.104391 2.226896 3.185917 4.735478 3.266544 5.967470 2.407940 3.775076 4.293334 1.781222 0.000000 3.055402 2.903108 2.197661 2.802223 2.204222 1.111199 4.390506 2.821896 5.174870 4.287232 3.095349 3.088168 3.872688 3.092454 2.487879 0.000000 4.259035 3.449159 2.227546 3.429345 2.227849 1.104824 4.586525 2.991246 5.328913 4.388883 4.082078 2.486661 4.285406 2.456346 2.733146 1.780668 0.000000 4.161248 2.179351 3.480902 2.846081 2.839175 3.850735 1.110156 4.903285 2.182502 5.253125 3.077813 3.081528 2.668886 2.477610 3.612970 4.679634 4.479123 0.000000 3.576443 2.176894 4.073319 2.790551 3.547563 4.535187 1.108610 5.335454 2.176814 5.563431 2.497936 4.080771 2.488417 3.693541 4.128214 5.039082 5.435680 1.778676 0.000000 3.970469 4.623018 2.167387 3.556012 4.239727 2.823630 5.742946 1.109051 6.980273 2.185234 5.261670 2.514115 4.038650 4.549677 5.049328 3.069551 2.768058 5.518523 6.194766 0.000000 2.628132 4.107026 2.176481 2.876148 4.154098 2.876480 5.409688 1.107988 6.676201 2.173852 4.424846 3.084953 3.480623 4.825505 4.855822 2.635200 3.378869 5.504834 5.659669 1.777360 0.000000 0.991374 2.707505 2.698206 2.027274 3.354384 2.928058 4.081354 3.041481 5.134136 3.872258 2.440677 3.734830 2.863630 4.336112 3.782310 2.449057 3.950803 4.657708 4.174936 3.938044 2.489604 0.000000 5.358282 2.860721 4.885394 4.338585 2.845835 4.383934 2.203691 6.421114 1.105639 7.215072 3.169460 4.775416 4.675600 2.552051 2.761539 4.976037 4.893527 2.555062 3.107893 6.898356 6.787329 5.447942 0.000000 4.904888 2.851768 5.314999 4.290821 3.552550 4.991987 2.196225 6.746429 1.106676 7.431016 2.603197 5.465729 4.561359 3.745627 3.412834 5.311356 5.779995 3.107644 2.536759 7.441617 6.902781 5.030648 1.785968 0.000000 5.751453 3.544304 5.685197 4.795662 4.164572 5.609009 2.201033 7.169246 1.105515 7.640507 3.799694 5.483227 4.752206 3.889849 4.319677 6.220829 6.252181 2.526299 2.520878 7.807722 7.575204 6.091053 1.785479 1.787169 0.000000 4.106237 4.878518 2.827648 3.514440 5.136875 4.280763 5.447831 2.201102 6.925172 1.106966 5.673529 2.579944 3.218216 5.216396 6.189335 4.819967 4.550663 4.992288 5.554496 2.573902 3.104262 4.653262 7.137862 7.529299 7.480830 0.000000 2.862846 4.452941 2.870943 2.890286 5.106764 4.331255 5.178815 2.190604 6.694857 1.104166 4.955937 3.195633 2.585146 5.509561 6.063792 4.551139 4.952537 5.068643 5.043239 3.103098 2.506180 3.520215 7.098473 7.065741 7.323416 1.792162 0.000000 4.205995 5.707644 3.537329 4.206464 5.956638 4.809785 6.586190 2.200102 8.058925 1.105563 6.263439 3.787569 4.145938 6.299212 6.884152 4.969295 5.097713 6.357881 6.632047 2.509655 2.536606 4.564075 8.286905 8.485728 8.741883 1.786875 1.785707 0.000000 2.2834988 0.7332813 0.6654962 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4497 LenP2D= 15692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.53D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.065771603823 -428.157620190726 -0.091848586903 -428.375787244191 -0.218167053464 -428.376996762659 -0.001209518468 -428.379770241546 -0.002773478887 -428.379810763981 -0.000040522435 -428.379816403345 -0.000005639364 -428.379964637672 -0.000148234327 -428.379964830729 -0.000000193057 -428.379964833310 -0.000000002581 -428.379964854493 -0.000000021183 -428.379964854616 -0.000000000122 -428.379964854638 -0.000000000022 -428.379964854633 0.000000000005 -428.379964855 14 4.268371903730e+02 -2.176909015335e+03 7.315779469712e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 498073600 MDV= 454599289 LenX= 454599289 LenY= 454580352 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.90110888e-01 -7.05815202e-01 9.74839801e-02 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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015141651 0.030122686 -0.012352162 0.005531475 -0.002802185 0.015458581 -0.006455061 -0.008869227 -0.003129165 0.006617940 -0.007207307 0.009453397 0.004890118 -0.009768479 -0.006963171 0.002339042 -0.007713191 0.004727901 0.002446398 0.004548905 -0.005386747 -0.002306552 0.002929528 0.005473338 0.010269758 0.001949598 0.004716999 -0.009252735 0.004547034 0.000934717 0.000402512 0.005054490 -0.005242884 0.000569622 -0.000338067 0.007116193 -0.000076710 0.007030859 -0.000876170 0.003372800 -0.000400167 0.006188917 0.006036786 -0.004042003 -0.002286679 -0.004375766 -0.000641600 -0.007744550 -0.003581116 -0.006657323 -0.000158663 -0.004336706 -0.001877365 0.006754412 -0.000678873 0.008064367 0.000097510 -0.002243029 -0.007580379 0.001528645 0.000895739 0.000645425 -0.006984559 -0.001009628 -0.009255774 -0.013173829 0.000441251 -0.007038288 0.000119148 0.002206226 0.000569060 -0.006997080 0.007173203 0.001986455 0.003253641 0.000866179 0.000058095 0.007749832 0.003331607 0.004663088 -0.002955971 -0.007932831 0.002021765 0.000678401 0.030122686 0.006657050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -428.390547688031 -428.390560823620 -0.000013135589 -428.390560174251 0.000000649370 -428.390561058687 -0.000000884436 -428.390561070690 -0.000000012003 -428.390561071424 -0.000000000734 -428.390561071441 -0.000000000017 -428.390561071436 0.000000000005 -428.390561071 8 4.260571278734e+02 -2.150718624337e+03 7.189838628238e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 498073600 MDV= 454599289 LenX= 454599289 LenY= 454580352 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= 9316 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 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 -18.748325 -9.935557 -9.894310 -9.894269 -9.891027 -9.890217 -9.888883 -9.885284 -9.880418 -9.872010 -0.914732 -0.756762 -0.703919 -0.672925 -0.626839 -0.614495 -0.552824 -0.535626 -0.502359 -0.497943 -0.436011 -0.420109 -0.398438 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22.675511 22.684185 22.692505 22.703102 41.533472 29.118298 15.959720 15.957887 15.958063 15.957458 15.958419 15.957707 15.958413 15.957556 15.957545 2.505265 1.398556 1.346407 1.358086 1.497263 1.445020 1.421831 1.368626 1.195168 1.423906 1.055231 1.060202 1.102888 1.229123 0.946137 1.025983 1.060958 1.318293 1.326470 1.158761 1.214181 1.190931 1.210093 1.184728 1.248698 1.366969 1.257341 1.351531 1.814713 2.204139 1.381125 1.201857 1.154627 1.068347 1.118611 1.175572 1.225129 1.118400 0.986522 1.010931 1.059789 1.185413 1.293879 1.297312 1.502205 1.165490 1.085499 1.333850 1.066404 1.178372 1.371980 1.323834 1.256893 1.206905 1.056070 1.380277 1.593226 1.267545 1.452205 1.347604 1.504755 1.677929 1.521040 1.470525 1.662748 1.714415 1.589969 1.917763 1.912458 1.763310 2.298628 2.213364 2.258935 2.006280 2.062318 2.495225 1.808050 2.057498 2.066764 2.185226 2.059293 1.725219 1.834857 1.860492 2.074603 2.203891 2.373969 2.713503 2.997771 3.066975 3.015032 3.075642 2.958434 2.960497 3.108327 2.809931 2.812820 2.944291 2.886405 2.720752 2.604913 2.599440 2.633479 2.756029 2.589252 2.641494 2.635936 2.633196 2.623805 2.742438 2.799520 2.713377 2.885981 2.873355 3.047269 4.903273 57.420119 57.416306 57.409129 57.407951 57.398823 57.383631 57.378690 57.385156 57.375049 105.848101 4.260571278734D+02 PT997.900S Mon Jan 8 23:39:26 2018 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 O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.423913 -0.054489 -0.046156 -0.220041 -0.504964 -0.531806 -0.461811 -0.397962 -0.710444 -0.731602 0.239277 0.223600 0.258402 0.219789 0.224285 0.190232 0.238583 0.208525 0.218246 0.203449 0.197290 0.324654 0.230124 0.211295 0.217138 0.203175 0.262007 0.213119 0.00000 -9.89022 -9.88888 -9.88528 -9.88042 -9.87201 -0.91473 -0.75676 -0.70392 -0.67292 -0.62684 -0.61449 -0.55282 -0.53563 -0.50236 -0.49794 -0.43601 -0.42011 -0.39844 -0.39405 -0.38097 -0.35965 -0.34775 -0.34645 -0.34002 -0.32372 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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 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 -18.74832 -9.93556 -9.89431 -9.89427 -9.89103 -9.89022 -9.88888 -9.88528 -9.88042 -9.87201 -0.91473 -0.75676 -0.70392 -0.67292 -0.62684 -0.61449 -0.55282 -0.53563 -0.50236 -0.49794 -0.43601 -0.42011 -0.39844 -0.39405 -0.38097 -0.35965 -0.34775 -0.34645 -0.34002 -0.32372 -0.31344 -0.30359 -0.29633 -0.28127 -0.27558 -0.27489 -0.27248 -0.26623 -0.25536 -0.20483 0.03791 0.07624 0.08854 0.09410 0.10692 0.11396 0.11851 0.13218 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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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13237 0.85943 0.94712 0.91644 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0.51101 0.27379 0.51126 0.28771 0.51107 0.23560 0.51148 0.27679 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 O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.440558 -0.026347 -0.020551 -0.219978 -0.487768 -0.497462 -0.442357 -0.383644 -0.700626 -0.718044 0.220185 0.201870 0.244554 0.208219 0.216473 0.179953 0.228568 0.199473 0.213815 0.196110 0.191664 0.319671 0.225414 0.210066 0.215202 0.201033 0.253331 0.211737 0.00000 2.74597045e-01 -7.15866349e-01 1.30357430e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6980 -1.8196 0.3313 1.9768 -64.9928 -67.9999 -61.6652 2.3292 -0.2711 3.0337 -0.1068 -3.1139 3.2207 2.3292 -0.2711 3.0337 -4.0153 -2.6982 -11.9475 3.0819 0.3081 -1.9352 -1.0778 -3.1903 7.1933 -1.5608 -1874.3926 -491.7506 -251.2833 11.4795 8.3733 10.8624 -1.8685 10.1070 -9.1055 -394.4717 -354.7702 -138.9638 -2.8530 -4.2422 4.9598 0 -428.3905611 3.753E-9 1.211E-5 -0.0794126,-2.3151061,2.3945186,1.7316813,-0.2015851,2.2554545 C01 [X(C9H18O1)] 0.274597 -0.7158663 0.1303574 @ 0.000013235 -0.000003502 0.000028216 0.000019381 -0.000022141 -0.000004482 -0.000020746 -0.000025633 -0.000032699 -0.000018372 0.000019160 -0.000021896 -0.000018214 0.000003557 -0.000008394 0.000011702 0.000014812 0.000046912 -0.000000854 0.000013184 -0.000005824 -0.000004774 -0.000013067 0.000017050 0.000016833 -0.000000111 0.000022223 -0.000009559 0.000004929 -0.000000981 0.000003137 0.000008578 0.000001399 0.000011228 0.000012798 0.000006648 0.000002832 0.000007005 -0.000011863 -0.000000359 -0.000002939 0.000005998 -0.000002904 -0.000002815 0.000007890 -0.000002298 -0.000005276 -0.000008637 -0.000009134 -0.000001391 -0.000007621 -0.000001840 -0.000007286 0.000007472 -0.000000330 -0.000006192 0.000009957 -0.000000158 0.000003029 -0.000012089 0.000008708 0.000011220 -0.000007657 0.000005522 -0.000007620 -0.000008462 -0.000006508 -0.000003968 0.000006782 -0.000002411 -0.000013011 -0.000000315 -0.000005084 -0.000001261 -0.000003763 -0.000000120 0.000006909 -0.000008671 0.000003528 0.000004396 -0.000007351 0.000007559 0.000006638 -0.000009840 124.09570000000001 AuxInfo=1/0/N:9,10,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000226595 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16353.inp" -scrdir="/scratch/" chk=000226595-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 000226595 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000112 0.000029 0.035926 0.014408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.615176e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 577.2870550544 136 312 136 40 40 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 28 28 28 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 0 124.09570000000001 AuxInfo=1/0/N:9,10,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.527740 0.000000 2.533445 2.493820 0.000000 1.482137 1.569192 1.560468 0.000000 3.505394 1.565536 2.427035 2.498639 0.000000 3.216517 2.473693 1.551711 2.433981 1.549247 0.000000 3.661858 1.548330 3.586620 2.599934 2.606833 3.777016 0.000000 2.931611 3.894937 1.542426 2.626965 3.863950 2.618785 5.019196 0.000000 4.902845 2.584775 4.851954 3.985145 3.164410 4.635666 1.544187 6.348134 0.000000 3.411908 4.675013 2.579516 3.184034 4.992097 3.989719 5.493473 1.544224 6.971991 0.000000 2.467730 1.109757 3.262567 2.171786 2.203693 3.049041 2.158204 4.477206 2.789445 5.300932 0.000000 3.418260 2.861899 1.112759 2.158175 2.698057 2.160488 3.529131 2.166514 4.796291 2.788670 3.847268 0.000000 2.028273 2.230594 2.227296 1.102408 3.343232 3.394085 2.623840 3.070664 4.151487 3.089640 2.875644 2.413427 0.000000 4.338322 2.200389 2.830147 3.087847 1.108692 2.181287 2.633969 4.307582 3.066798 5.303267 3.048685 2.645185 3.683906 0.000000 4.133594 2.236957 3.410933 3.393952 1.104391 2.226897 3.185917 4.735477 3.266544 5.967470 2.407940 3.775076 4.293334 1.781222 0.000000 3.055402 2.903108 2.197661 2.802223 2.204222 1.111199 4.390506 2.821896 5.174870 4.287232 3.095349 3.088167 3.872687 3.092453 2.487879 0.000000 4.259035 3.449159 2.227546 3.429344 2.227848 1.104823 4.586525 2.991245 5.328913 4.388883 4.082077 2.486660 4.285406 2.456345 2.733145 1.780668 0.000000 4.161248 2.179351 3.480902 2.846081 2.839176 3.850735 1.110156 4.903284 2.182503 5.253125 3.077813 3.081528 2.668886 2.477610 3.612970 4.679635 4.479122 0.000000 3.576443 2.176894 4.073318 2.790551 3.547564 4.535187 1.108610 5.335453 2.176815 5.563431 2.497936 4.080771 2.488417 3.693541 4.128214 5.039082 5.435679 1.778676 0.000000 3.970470 4.623018 2.167387 3.556012 4.239727 2.823630 5.742947 1.109052 6.980273 2.185234 5.261670 2.514115 4.038650 4.549676 5.049328 3.069551 2.768058 5.518523 6.194766 0.000000 2.628132 4.107026 2.176480 2.876148 4.154098 2.876480 5.409689 1.107988 6.676201 2.173851 4.424846 3.084952 3.480622 4.825504 4.855822 2.635200 3.378869 5.504834 5.659668 1.777360 0.000000 0.991374 2.707504 2.698205 2.027274 3.354384 2.928058 4.081354 3.041481 5.134136 3.872258 2.440677 3.734829 2.863629 4.336111 3.782310 2.449057 3.950803 4.657707 4.174935 3.938044 2.489604 0.000000 5.358283 2.860721 4.885394 4.338585 2.845835 4.383934 2.203690 6.421113 1.105639 7.215072 3.169459 4.775416 4.675600 2.552051 2.761539 4.976037 4.893527 2.555062 3.107893 6.898356 6.787329 5.447941 0.000000 4.904888 2.851768 5.314999 4.290821 3.552550 4.991987 2.196224 6.746429 1.106677 7.431015 2.603197 5.465730 4.561359 3.745628 3.412834 5.311356 5.779995 3.107644 2.536759 7.441617 6.902781 5.030647 1.785968 0.000000 5.751454 3.544304 5.685197 4.795662 4.164572 5.609009 2.201033 7.169245 1.105514 7.640507 3.799693 5.483228 4.752206 3.889849 4.319676 6.220829 6.252180 2.526300 2.520879 7.807722 7.575204 6.091052 1.785479 1.787168 0.000000 4.106237 4.878518 2.827648 3.514440 5.136875 4.280763 5.447831 2.201102 6.925172 1.106966 5.673529 2.579944 3.218216 5.216396 6.189334 4.819967 4.550663 4.992287 5.554496 2.573902 3.104262 4.653262 7.137862 7.529299 7.480830 0.000000 2.862846 4.452941 2.870943 2.890286 5.106764 4.331255 5.178816 2.190603 6.694858 1.104165 4.955937 3.195632 2.585146 5.509561 6.063791 4.551139 4.952537 5.068643 5.043239 3.103098 2.506179 3.520215 7.098473 7.065741 7.323416 1.792161 0.000000 4.205995 5.707645 3.537330 4.206465 5.956638 4.809785 6.586191 2.200103 8.058925 1.105563 6.263439 3.787569 4.145939 6.299212 6.884152 4.969296 5.097714 6.357881 6.632047 2.509656 2.536606 4.564075 8.286905 8.485728 8.741883 1.786875 1.785707 0.000000 C9H18O 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 0 124.09570000000001 AuxInfo=1/0/N:9,10,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2834984 0.7332812 0.6654961 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= 4656 NPrTT= 22842 LenC2= 4497 LenP2D= 15692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.53D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.104166828812 -428.185937885924 -0.081771057112 -428.384545669991 -0.198607784067 -428.386668862679 -0.002123192688 -428.390463379853 -0.003794517174 -428.390503916348 -0.000040536495 -428.390509692592 -0.000005776244 -428.390556746137 -0.000047053544 -428.390556935655 -0.000000189519 -428.390556937597 -0.000000001942 -428.390556962367 -0.000000024769 -428.390556962941 -0.000000000575 -428.390556963040 -0.000000000099 -428.390556963032 0.000000000008 -428.390556963 14 4.260571521256e+02 -2.150718618456e+03 7.189838543130e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 402653184 MDV= 359178641 LenX= 359178641 LenY= 359159704 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= 9316 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692308. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.41D-15 1.15D-09 XBig12= 8.06D+01 1.58D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.41D-15 1.15D-09 XBig12= 4.57D+00 3.74D-01. 84 vectors produced by pass 2 Test12= 4.41D-15 1.15D-09 XBig12= 6.01D-03 6.59D-03. 84 vectors produced by pass 3 Test12= 4.41D-15 1.15D-09 XBig12= 8.16D-07 9.03D-05. 30 vectors produced by pass 4 Test12= 4.41D-15 1.15D-09 XBig12= 3.15D-11 6.78D-07. 3 vectors produced by pass 5 Test12= 4.41D-15 1.15D-09 XBig12= 1.82D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 369 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.216 0.103 92.457 -0.566 1.984 86.484 148.762 0.221 149.047 -2.749 -0.417 152.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT914.700S Mon Jan 8 23:43:32 2018 -18.74832 -9.93555 -9.89431 -9.89427 -9.89102 -9.89022 -9.88888 -9.88529 -9.88042 -9.87201 -0.91473 -0.75676 -0.70392 -0.67292 -0.62684 -0.61450 -0.55282 -0.53563 -0.50236 -0.49794 -0.43601 -0.42011 -0.39844 -0.39405 -0.38096 -0.35965 -0.34775 -0.34645 -0.34002 -0.32372 -0.31344 -0.30359 -0.29633 -0.28127 -0.27558 -0.27489 -0.27248 -0.26623 -0.25536 -0.20483 0.03791 0.07624 0.08854 0.09411 0.10692 0.11396 0.11851 0.13218 0.14368 0.14568 0.15177 0.15376 0.16329 0.16384 0.17264 0.17687 0.18098 0.18805 0.18839 0.20049 0.20740 0.21511 0.21714 0.22636 0.23555 0.24616 0.25922 0.26750 0.27990 0.28474 0.29768 0.30434 0.31923 0.32663 0.34761 0.35194 0.37103 0.38594 0.39498 0.40506 0.40697 0.42888 0.45119 0.45931 0.46445 0.47792 0.48212 0.49676 0.50887 0.53777 0.56632 0.58262 0.61113 0.64849 0.67328 0.72174 0.76454 0.82539 0.88175 0.89068 0.89732 0.92946 0.97209 0.97703 0.99896 1.03059 1.04305 1.05190 1.06241 1.07834 1.09253 1.09645 1.11344 1.12060 1.13510 1.14843 1.17256 1.19395 1.20107 1.21653 1.25563 1.32568 1.41542 1.46115 1.51425 1.74161 22.45433 22.54722 22.60190 22.61283 22.63498 22.67551 22.68419 22.69250 22.70310 41.53348 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 O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.440565 -0.026622 -0.020720 -0.219797 -0.487724 -0.497335 -0.442261 -0.383597 -0.700642 -0.718063 0.220232 0.201893 0.244549 0.208218 0.216468 0.179917 0.228556 0.199459 0.213810 0.196108 0.191655 0.319653 0.225413 0.210066 0.215206 0.201042 0.253337 0.211742 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.120911 0.193610 0.181173 0.024752 -0.063038 -0.088861 -0.028992 0.004166 -0.049956 -0.051942 0.00000 2.79824671e-01 7.07124447e-01 -1.62961201e-01 1.13215649e+02 1.02663582e-01 9.24570195e+01 -5.66393320e-01 1.98444661e+00 8.64840964e+01 -13.2453 0.0007 0.0007 0.0008 11.0822 20.4625 27.3192 87.9102 114.6970 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2361 87.8696 114.6394 133.3468 182.3131 209.1707 220.4111 244.9526 272.4778 290.1432 326.4519 349.4937 393.1040 472.0145 536.9240 561.5825 619.5937 757.1836 773.1140 803.2155 856.3522 861.1415 900.8766 934.3925 953.2840 972.1082 975.6169 1021.8787 1028.7527 1042.3760 1071.2629 1080.6920 1109.5475 1131.2922 1146.4866 1162.9323 1186.0914 1211.6663 1238.5210 1250.2756 1258.0502 1272.4944 1284.3353 1294.9189 1306.7646 1322.2025 1329.6972 1340.2918 1348.3541 1374.5004 1387.4106 1394.2990 1459.9420 1464.2920 1470.2025 1476.2182 1477.5252 1479.8090 1485.9013 1491.0072 2943.2430 2960.0223 2961.9566 2973.4097 2974.5812 2975.1265 2976.6004 2979.8903 3018.0732 3024.3716 3047.7745 3058.8422 3061.7809 3067.2860 3069.1200 3073.2173 3085.1368 3544.9874 3.4118 2.2114 2.1004 2.5051 2.1112 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