Gaussian 09 GINC-KIMIK2131 CBGUSER 000036960 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 325.57061919999984 0 1 AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32ClFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s16;s16;s17;s18;s1s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13359.inp" -scrdir="/scratch/" chk=000036960.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036960 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 35 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R32 1 2 3 4 5 6 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 16 16 17 17 18 18 19 19 20 20 21 14 14 14 15 15 15 11 27 12 28 11 12 13 22 14 15 16 23 24 25 26 17 18 19 29 20 30 21 31 21 32 1.7209 1.354 1.3516 1.3499 1.3545 1.3503 1.3498 1.4365 0.9721 1.4281 0.9727 1.5764 1.5635 1.5383 1.0977 1.5348 1.5313 1.5182 1.0945 1.0922 1.0947 1.0902 1.3816 1.3816 1.3949 1.086 1.3949 1.083 1.3948 1.0871 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 11 12 11 11 11 12 12 13 8 8 8 10 10 14 9 9 9 10 10 16 10 10 10 24 24 25 2 2 2 3 3 4 5 5 5 6 6 7 12 12 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 28 12 13 22 13 22 22 10 14 15 14 15 15 10 16 23 16 23 23 24 25 26 25 26 26 3 4 11 4 11 11 6 7 11 7 11 11 17 18 18 19 29 29 20 30 30 21 31 31 21 32 32 19 20 20 108.2704 107.8696 113.8732 113.6802 103.0319 109.8068 107.7769 108.1538 108.5084 105.5565 106.1688 112.3068 114.4043 109.3322 110.5659 107.9737 107.3676 114.1691 108.9584 107.5539 113.0978 111.2754 112.5814 106.6091 104.8212 108.0257 107.1683 106.846 111.1299 107.8121 111.2727 112.3501 107.0433 106.7175 111.0051 107.5882 111.8787 112.309 119.0557 119.024 121.9203 119.0397 121.4509 119.5093 119.0454 123.847 117.0649 119.995 119.196 120.809 119.9938 119.2409 120.7633 119.9973 119.9968 120.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 28 28 28 12 12 12 13 13 13 22 22 22 11 11 11 13 13 13 22 22 22 11 11 11 12 12 12 22 22 22 8 8 8 10 10 10 15 15 15 8 8 8 10 10 10 14 14 14 9 9 10 10 23 23 12 12 18 18 12 12 17 17 16 16 29 29 16 16 30 30 17 17 31 31 18 18 32 32 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 14 15 10 16 23 8 14 15 8 14 15 8 14 15 9 16 23 9 16 23 9 16 23 24 25 26 24 25 26 24 25 26 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 17 18 17 18 17 18 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 1 20 1 20 1 19 1 19 -71.0116 49.5645 165.5726 -56.4028 69.1501 -175.1481 49.5163 -66.7812 167.8334 176.2944 59.9968 -65.3885 -66.916 176.7864 51.4011 -53.9623 -175.9426 63.8121 177.2657 55.2854 -64.9599 59.6694 -62.311 177.4438 165.5003 -74.5295 46.9091 -65.6221 54.3481 175.7868 51.7392 171.7094 -66.8519 -58.0604 -177.4049 61.5976 59.9987 -59.3458 179.6566 -171.8885 68.767 -52.2305 179.6343 60.1283 -60.9854 59.9981 -59.5079 179.3784 -66.9353 173.5588 52.445 86.6168 -93.3912 -149.9903 30.0016 -28.9628 151.0291 179.998 -0.1468 0.0063 179.8615 179.9985 2.4466 -0.0098 -177.5617 0.0026 179.947 -179.8555 0.0889 0.0044 -179.4876 177.7212 -1.7708 179.9298 -0.0077 -0.0137 -179.9512 -179.9333 0.0042 -0.4491 179.4884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 11628 NPrTT= 59813 LenC2= 9954 LenP2D= 32215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.91D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00310 0.00411 0.00485 0.00610 0.00703 0.01056 0.01592 0.02156 0.02157 0.02158 0.02159 0.02194 0.02242 0.02267 0.02290 0.02653 0.03424 0.04345 0.04852 0.05226 0.05452 0.05618 0.05853 0.06427 0.06919 0.07531 0.08019 0.08336 0.08396 0.08734 0.09155 0.14082 0.15519 0.15884 0.15992 0.15998 0.16005 0.16021 0.16102 0.16150 0.17163 0.18248 0.19567 0.20295 0.21151 0.22016 0.22297 0.23879 0.24481 0.24890 0.24987 0.25074 0.25366 0.25893 0.26110 0.26896 0.27755 0.28041 0.28835 0.29144 0.29666 0.32254 0.33223 0.33823 0.34177 0.34480 0.34636 0.34758 0.35151 0.35189 0.35277 0.35672 0.38388 0.42479 0.42876 0.43388 0.46054 0.46482 0.47479 0.48488 0.49017 0.49681 0.52228 0.52917 0.54442 0.54771 0.54957 0.55119 0.65792 RFO step: Lambda=-5.56844596D-07. 1 2 3 0.00162499 0.00000156 0.00000000 0.00000138 0.00000014 0.00000014 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 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.43973 2.68003 2.67900 2.64561 2.68184 2.67283 2.63186 2.72830 1.92101 2.82379 1.86618 2.98949 2.94859 2.92509 2.09354 2.97729 2.96056 2.87452 2.09321 2.08322 2.08225 2.07956 2.67486 2.68101 2.67032 2.07225 2.66552 2.06992 2.66058 2.06640 2.66500 2.06686 1.84898 1.93120 1.95445 2.02780 1.79591 1.92760 1.85900 1.88549 1.93891 1.87682 1.81774 1.98641 1.93155 1.90401 1.84228 1.91301 1.90360 1.97949 1.91520 1.90831 1.90301 1.96271 1.94580 1.89080 1.87472 1.88401 1.84294 1.85979 1.92270 1.86331 1.99663 1.96920 1.86049 1.86595 1.95780 1.86251 1.93220 1.97818 2.10249 2.10109 2.07955 2.11015 2.09444 2.07859 2.10693 2.09113 2.08497 2.07010 2.11057 2.10250 2.07311 2.10989 2.10018 2.07880 2.07786 2.12650 -0.63178 1.55246 -2.71167 3.04054 -1.10489 0.98381 1.10691 -1.01445 3.11724 -2.93900 1.22282 -0.92867 -0.88293 -3.00429 1.12741 -0.95315 -3.04770 1.09577 3.04067 0.94612 -1.19360 0.99745 -1.09710 3.04637 2.98168 -1.20405 0.91475 -1.05116 1.04631 -3.11809 0.97561 3.07307 -1.09132 -0.85755 -2.93011 1.21840 1.29795 -0.77462 -2.90929 -2.81881 1.39181 -0.74286 -2.80928 1.39808 -0.69399 1.38901 -0.68682 -2.77889 -0.80941 -2.88524 1.30587 2.27329 -0.85719 -1.95604 1.19666 0.18748 -2.94300 -3.14050 0.00424 -0.00988 3.13486 3.13720 0.01497 0.00657 -3.11565 0.00563 -3.14003 -3.13909 -0.00156 0.00085 -3.13858 3.12315 -0.01629 3.13689 0.00206 -0.00066 -3.13549 -3.14010 -0.00527 -0.00065 3.13419 0.00004 0.00001 -0.00011 -0.00003 0.00013 -0.00004 0.00002 -0.00004 -0.00009 -0.00012 0.00001 0.00008 0.00014 -0.00003 0.00002 -0.00009 -0.00002 0.00006 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00008 0.00002 0.00010 -0.00007 0.00000 -0.00004 0.00000 0.00001 0.00009 -0.00003 -0.00002 -0.00003 -0.00007 0.00006 0.00006 -0.00006 0.00000 0.00005 -0.00003 -0.00002 -0.00001 0.00001 -0.00004 0.00001 0.00003 0.00002 0.00005 0.00000 0.00000 0.00002 -0.00010 0.00004 0.00002 -0.00005 0.00011 0.00010 -0.00015 -0.00002 -0.00011 0.00009 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00007 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00006 -0.00001 0.00004 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 -0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00002 0.00003 0.00004 0.00006 -0.00003 -0.00002 -0.00001 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00042 -0.00046 0.00020 0.00012 0.00001 0.00006 -0.00001 0.00012 -0.00023 -0.00077 0.00004 0.00007 0.00025 0.00000 0.00002 -0.00027 0.00007 0.00022 0.00001 -0.00004 -0.00005 -0.00002 0.00003 -0.00009 -0.00003 -0.00001 0.00003 -0.00004 -0.00002 -0.00003 -0.00010 -0.00003 0.00021 0.00037 -0.00005 -0.00017 0.00000 0.00031 -0.00001 -0.00010 0.00035 -0.00034 -0.00004 0.00008 -0.00027 0.00022 0.00016 0.00013 0.00016 0.00016 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-0.00014 -0.00008 -0.00013 0.00033 -0.00028 -0.00012 0.00020 -0.00006 0.00003 -0.00013 -0.00001 0.00021 -0.00001 0.00013 -0.00002 -0.00008 0.00002 -0.00014 0.00000 0.00001 -0.00005 -0.00001 -0.00003 -0.00001 0.00000 0.00005 0.00005 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00004 0.00001 0.00033 -0.00021 0.00006 0.00004 0.00002 -0.00027 0.00021 -0.00002 0.00012 0.00007 0.00004 0.00000 -0.00007 -0.00016 -0.00023 0.00000 -0.00010 0.00026 0.00004 0.00002 -0.00012 0.00007 -0.00014 0.00004 0.00011 0.00005 0.00027 -0.00004 -0.00009 0.00012 -0.00009 -0.00013 0.00006 -0.00007 0.00018 0.00015 -0.00015 -0.00015 -0.00016 0.00016 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00017 0.00019 0.00002 -0.00004 0.00003 0.00007 -0.00001 -0.00006 0.00003 0.00002 -0.00006 0.00045 0.00058 0.00045 -0.00008 0.00009 0.00005 0.00044 0.00026 0.00052 0.00016 -0.00002 0.00024 0.00016 -0.00002 0.00024 -0.00062 -0.00061 -0.00085 -0.00050 -0.00049 -0.00073 -0.00045 -0.00044 -0.00068 0.00017 0.00018 0.00019 0.00004 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0.00052 0.00031 -0.00047 -0.00016 -0.00048 0.00039 0.00009 -0.00002 -0.00002 0.00004 -0.00008 -0.00034 0.00042 -0.00011 0.00001 0.00010 -0.00001 0.00004 -0.00003 -0.00009 -0.00004 0.00012 0.00135 0.00157 0.00152 0.00402 0.00456 0.00424 -0.00024 -0.00029 -0.00017 -0.00028 -0.00034 -0.00021 -0.00048 -0.00054 -0.00041 -0.00088 -0.00124 -0.00094 -0.00075 -0.00111 -0.00081 -0.00074 -0.00110 -0.00080 0.00054 0.00058 0.00058 0.00048 0.00052 0.00052 0.00067 0.00071 0.00071 -0.00042 -0.00068 -0.00030 0.00004 -0.00022 0.00016 -0.00030 -0.00057 -0.00019 0.00175 0.00165 0.00169 0.00136 0.00127 0.00131 0.00146 0.00137 0.00141 -0.00090 -0.00075 -0.00063 -0.00048 -0.00083 -0.00068 0.00014 0.00018 0.00000 0.00004 -0.00013 0.00014 0.00002 0.00029 -0.00008 -0.00017 -0.00012 -0.00020 0.00005 0.00006 -0.00023 -0.00022 0.00014 0.00016 0.00022 0.00024 -0.00012 -0.00014 -0.00013 -0.00015 3.44002 2.67990 2.67892 2.64561 2.68205 2.67282 2.63188 2.72829 1.92077 2.82324 1.86620 2.98968 2.94882 2.92501 2.09358 2.97688 2.96064 2.87474 2.09317 2.08317 2.08216 2.07953 2.67489 2.68096 2.67035 2.07224 2.66552 2.06985 2.66057 2.06637 2.66493 2.06685 1.84952 1.93137 1.95446 2.02768 1.79593 1.92764 1.85920 1.88537 1.93939 1.87655 1.81773 1.98649 1.93121 1.90407 1.84221 1.91314 1.90365 1.97991 1.91502 1.90795 1.90290 1.96280 1.94552 1.89085 1.87489 1.88411 1.84325 1.85984 1.92283 1.86326 1.99629 1.96915 1.86054 1.86570 1.95832 1.86283 1.93174 1.97802 2.10201 2.10148 2.07964 2.11013 2.09442 2.07863 2.10684 2.09079 2.08538 2.07000 2.11059 2.10260 2.07310 2.10993 2.10015 2.07872 2.07783 2.12662 -0.63043 1.55403 -2.71016 3.04456 -1.10033 0.98805 1.10667 -1.01475 3.11707 -2.93928 1.22248 -0.92888 -0.88341 -3.00483 1.12700 -0.95402 -3.04894 1.09483 3.03992 0.94501 -1.19441 0.99671 -1.09820 3.04557 2.98222 -1.20347 0.91532 -1.05067 1.04683 -3.11757 0.97629 3.07378 -1.09061 -0.85797 -2.93079 1.21810 1.29799 -0.77484 -2.90913 -2.81912 1.39124 -0.74305 -2.80753 1.39973 -0.69230 1.39037 -0.68555 -2.77758 -0.80795 -2.88387 1.30728 2.27239 -0.85794 -1.95667 1.19618 0.18665 -2.94369 -3.14036 0.00442 -0.00988 3.13490 3.13707 0.01511 0.00659 -3.11537 0.00554 -3.14019 -3.13921 -0.00176 0.00091 -3.13853 3.12293 -0.01651 3.13703 0.00222 -0.00044 -3.13525 -3.14022 -0.00540 -0.00078 3.13404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000042 0.006466 0.001625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.484738e-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 R32 1 2 3 4 5 6 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 16 16 17 17 18 18 19 19 20 20 21 14 14 14 15 15 15 11 27 12 28 11 12 13 22 14 15 16 23 24 25 26 17 18 19 29 20 30 21 31 21 32 1.8202 1.4182 1.4177 1.4 1.4192 1.4144 1.3927 1.4438 1.0166 1.4943 0.9875 1.582 1.5603 1.5479 1.1079 1.5755 1.5667 1.5211 1.1077 1.1024 1.1019 1.1005 1.4155 1.4187 1.4131 1.0966 1.4105 1.0954 1.4079 1.0935 1.4103 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 11 12 11 11 11 12 12 13 8 8 8 10 10 14 9 9 9 10 10 16 10 10 10 24 24 25 2 2 2 3 3 4 5 5 5 6 6 7 12 12 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 28 12 13 22 13 22 22 10 14 15 14 15 15 10 16 23 16 23 23 24 25 26 25 26 26 3 4 11 4 11 11 6 7 11 7 11 11 17 18 18 19 29 29 20 30 30 21 31 31 21 32 32 19 20 20 105.9387 110.6496 111.9818 116.1847 102.8981 110.4431 106.5127 108.0306 111.0916 107.5338 104.1486 113.813 110.6695 109.0915 105.5547 109.6073 109.068 113.4164 109.7328 109.338 109.0347 112.455 111.4864 108.3349 107.4137 107.9456 105.5928 106.5582 110.1623 106.7598 114.3985 112.8269 106.5981 106.9109 112.1737 106.7142 110.7071 113.3413 120.464 120.3838 119.1492 120.9024 120.0028 119.0946 120.7179 119.813 119.4599 118.6082 120.9269 120.4644 118.7805 120.8879 120.3315 119.1066 119.0529 121.8394 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 27 27 27 28 28 28 12 12 12 13 13 13 22 22 22 11 11 11 13 13 13 22 22 22 11 11 11 12 12 12 22 22 22 8 8 8 10 10 10 15 15 15 8 8 8 10 10 10 14 14 14 9 9 10 10 23 23 12 12 18 18 12 12 17 17 16 16 29 29 16 16 30 30 17 17 31 31 18 18 32 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 11 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 14 15 10 16 23 8 14 15 8 14 15 8 14 15 9 16 23 9 16 23 9 16 23 24 25 26 24 25 26 24 25 26 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 17 18 17 18 17 18 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 1 20 1 20 1 19 1 -36.1984 88.9496 -155.3674 174.21 -63.3057 56.3682 63.421 -58.1239 178.6048 -168.3924 70.0626 -53.2087 -50.588 -172.133 64.5957 -54.6113 -174.6206 62.783 174.2178 54.2084 -68.388 57.1499 -62.8594 174.5442 170.8375 -68.9867 52.4112 -60.2268 59.949 -178.6531 55.8984 176.0742 -62.5279 -49.134 -167.8831 69.8093 74.3668 -44.3823 -166.69 -161.5062 79.7447 -42.563 -160.9601 80.1038 -39.763 79.5842 -39.3519 -159.2187 -46.376 -165.3121 74.8211 130.25 -49.1134 -112.0728 68.5637 10.7417 -168.6217 -179.9375 0.2431 -0.5663 179.6144 179.7484 0.8579 0.3766 -178.5139 0.3225 -179.9103 -179.8565 -0.0893 0.049 -179.8276 178.9434 -0.9332 179.7304 0.118 -0.0379 -179.6503 -179.9143 -0.3017 -0.037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 0 325.57061919999984 AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32ClFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s16;s16;s17;s18;s1s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.602450 0.000000 8.965926 2.177224 0.000000 10.310630 2.171385 2.182940 0.000000 9.305038 4.212742 2.747290 3.372716 0.000000 9.150954 4.753386 4.223569 4.056065 2.174886 0.000000 10.554391 4.044006 3.404406 2.455645 2.169854 2.178691 0.000000 8.698070 2.731350 3.576892 2.784204 3.582294 2.771006 2.786265 0.000000 6.584063 3.219773 4.585376 4.638552 5.183804 4.513973 5.155734 2.523611 0.000000 6.793573 2.958226 2.953504 3.785705 2.993891 3.003174 3.803714 2.446732 2.460225 0.000000 8.337624 2.384781 2.384872 2.398691 2.380424 2.389409 2.394970 1.436543 2.984122 1.576416 0.000000 6.002068 2.858110 3.720740 4.426635 4.500293 4.364849 5.018319 2.911045 1.428109 1.563489 2.631461 0.000000 6.609750 3.603642 2.761581 4.364602 2.886020 3.733635 4.429180 3.833296 3.799695 1.538262 2.607528 2.537844 0.000000 8.988863 1.353975 1.351560 1.349925 2.938818 3.706621 2.821995 2.366846 3.685669 2.584087 1.534823 3.202111 3.116232 0.000000 9.273763 3.700841 2.961001 2.822268 1.354485 1.350320 1.349758 2.373529 4.332778 2.612414 1.531293 3.995341 3.206920 2.501324 0.000000 4.483860 4.244074 4.885319 5.892429 5.497592 5.348786 6.339096 4.319928 2.383813 2.587120 3.993728 1.518209 3.009006 4.614046 5.183888 0.000000 3.999995 4.765271 5.626380 6.689185 6.675686 6.675081 7.484893 5.358119 3.166496 3.805559 5.095033 2.500264 4.047692 5.424501 6.397961 1.381635 0.000000 3.999887 5.279003 5.548384 6.626722 5.526559 5.192105 6.591640 4.844437 3.226742 2.917350 4.446046 2.499857 3.144194 5.362607 5.320002 1.381633 2.415875 0.000000 2.703234 6.139010 6.840992 8.035994 7.723882 7.698711 8.702809 6.633537 4.394188 4.931503 6.339205 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3.922484 2.183994 3.449454 1.093736 2.177832 4.768683 5.583325 4.694925 6.213468 6.191496 6.180024 5.090736 5.019020 2.510816 4.347047 0.000000 0.6175005 0.1241798 0.1187769 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= 227 227 227 227 227 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 59813 LenC2= 9886 LenP2D= 31879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.59D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1671.57860755913 -1671.62070309741 -0.042095538287 -1671.97730124307 -0.356598145660 -1671.99048581214 -0.013184569070 -1672.00176876026 -0.011282948115 -1672.00296122519 -0.001192464933 -1672.00303638493 -0.000075159740 -1672.00304309478 -0.000006709847 -1672.00288825225 0.000154842526 -1672.00288869777 -0.000000445515 -1672.00288864481 0.000000052959 -1672.00288878498 -0.000000140173 -1672.00288879082 -0.000000005835 -1672.00288879128 -0.000000000462 -1672.00288879131 -0.000000000036 -1672.00288879131 0.000000000006 -1672.00288879 16 1.667292335997e+03 -8.058412977078e+03 2.664998185251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391074. IVT= 194774 IEndB= 194774 NGot= 4160749568 MDV= 3742357135 LenX= 3742357135 LenY= 3742299094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13789740e+00 6.41734322e-02 -1.78814045e-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 32 17 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.043408327 0.010797217 -0.006771803 0.027599459 -0.043228605 0.013153643 -0.001220790 0.003157490 -0.051275295 -0.042271935 -0.015719433 0.008226806 -0.002254080 0.018187091 -0.048346875 0.015561007 0.034769373 0.029597544 -0.042651623 -0.007167958 0.013635887 -0.029097836 0.022311944 0.011545225 -0.003121504 -0.028813210 0.020983165 -0.000587619 0.005461671 -0.014341003 0.024430476 -0.017938048 0.009900596 -0.000155558 0.008848139 -0.020202025 0.002178056 0.002566638 -0.007433432 0.001463462 0.033269376 0.005614510 0.017727154 -0.022558380 0.007032424 -0.042089438 -0.001221759 -0.003699636 0.011959431 -0.008584843 -0.003454683 0.018117100 0.015296157 0.003692608 0.008612679 -0.013978689 -0.001205291 0.003030305 0.015118359 0.002615403 -0.027541814 -0.006633407 0.003642951 0.000766200 0.005540622 0.005658482 -0.001793817 -0.005658665 0.002542812 0.007593423 0.000319092 0.004434865 0.000209981 -0.003445688 -0.003691057 -0.005518311 0.001323953 -0.002331819 0.015570823 -0.013721357 0.009763758 0.001156420 0.011141616 0.012633170 -0.003275128 -0.005251565 -0.000078674 -0.007256301 0.003511085 -0.000320089 0.005433954 -0.002181403 -0.001104358 0.004017498 0.004483187 -0.000417811 0.051275295 0.017193952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1672.05817350413 -1672.05835425809 -0.000180753964 -1672.05835345129 0.000000806804 -1672.05835549400 -0.000002042711 -1672.05838957564 -0.000034081645 -1672.05838978588 -0.000000210231 -1672.05838969007 0.000000095809 -1672.05839000050 -0.000000310431 -1672.05839000862 -0.000000008123 -1672.05839000900 -0.000000000377 -1672.05839000896 0.000000000037 -1672.05839000901 -0.000000000050 -1672.05839001 12 1.665432650412e+03 -7.974585783473e+03 2.624669877690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391074. IVT= 194774 IEndB= 194774 NGot= 4160749568 MDV= 3742357135 LenX= 3742357135 LenY= 3742299094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721460 -24.322905 -24.322866 -24.319914 -24.318164 -24.317511 -24.314059 -18.817783 -18.781884 -10.169809 -10.167864 -10.039076 -10.003509 -9.992150 -9.960756 -9.951023 -9.946120 -9.945801 -9.945525 -9.943728 -9.909095 -9.200456 -7.026266 -7.012523 -7.012050 -1.211450 -1.204692 -1.132846 -1.131394 -1.126944 -1.126495 -0.988266 -0.963538 -0.834556 -0.794986 -0.776669 -0.733012 -0.716418 -0.697408 -0.662570 -0.644126 -0.608806 -0.594221 -0.583519 -0.560097 -0.549587 -0.542713 -0.534241 -0.528092 -0.518507 -0.511248 -0.488962 -0.482707 -0.462198 -0.443229 -0.440330 -0.428983 -0.416378 -0.412752 -0.411542 -0.406458 -0.402243 -0.400409 -0.393142 -0.387493 -0.377506 -0.375356 -0.371414 -0.368879 -0.366438 -0.364342 -0.360803 -0.357880 -0.354965 -0.351093 -0.345074 -0.337542 -0.326605 -0.311405 -0.300798 -0.286536 -0.276424 -0.264879 -0.256766 -0.242959 -0.080698 -0.076186 -0.032494 -0.021536 -0.004857 0.007286 0.023856 0.031744 0.033332 0.046308 0.052081 0.072364 0.077138 0.083330 0.095779 0.101844 0.122404 0.123722 0.129804 0.132747 0.135545 0.141703 0.148828 0.156843 0.167787 0.172500 0.180581 0.195456 0.204735 0.209034 0.221693 0.226338 0.246870 0.251905 0.256783 0.266379 0.273284 0.278094 0.297598 0.306349 0.313972 0.316721 0.318829 0.332143 0.338186 0.341225 0.349974 0.356253 0.369448 0.374840 0.377247 0.389974 0.397234 0.406208 0.414083 0.428062 0.439261 0.463596 0.464722 0.477629 0.485809 0.501469 0.505717 0.512366 0.546567 0.559901 0.582598 0.590139 0.602318 0.623571 0.650460 0.657528 0.672293 0.676003 0.693385 0.716879 0.723501 0.741502 0.755622 0.767833 0.773163 0.787211 0.805607 0.807514 0.828370 0.829607 0.864917 0.871489 0.885601 0.891642 0.903309 0.928181 0.936137 0.957854 0.966155 0.974757 0.987066 0.995668 1.009569 1.018246 1.034476 1.041904 1.050834 1.082347 1.090675 1.101043 1.121257 1.131361 1.140721 1.154309 1.166930 1.171863 1.189474 1.197879 1.210889 1.254258 1.270009 1.304573 1.332165 1.386946 1.421268 1.455233 1.694494 1.779111 1.861972 1.868197 1.897122 1.932514 2.124675 2.198833 5.857120 5.888218 5.892176 8.788855 22.219459 22.310936 22.361638 22.471072 22.514111 22.538989 22.582921 22.617877 22.641158 22.646617 22.673878 22.746403 41.465310 41.562397 52.916049 52.924595 52.942715 52.960842 53.016775 53.061737 217.690389 137.016882 37.166415 37.166465 37.166058 37.166391 37.166369 37.165928 29.118100 29.116202 15.964621 15.964539 15.958513 15.958633 15.956618 15.957335 15.953972 15.954369 15.954821 15.954646 15.954404 15.955779 21.398111 20.479026 20.497535 20.497720 3.257620 3.316282 3.856467 3.865671 3.882301 3.881749 2.432402 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2.250690 1.935460 2.265432 2.106746 2.480991 2.219885 2.257629 2.411581 2.174857 3.304966 2.687904 2.290350 2.490627 2.455928 2.949636 2.972248 2.641733 2.652663 2.858765 2.776317 2.908515 2.948026 3.105601 3.057104 3.064099 3.207767 2.990250 3.059084 2.925650 2.797456 2.954016 2.982775 3.040267 2.971047 3.166938 3.185711 3.051252 3.308077 3.152610 3.222924 3.139835 3.142812 3.270364 3.319726 3.311123 3.130114 3.244934 3.320101 3.067910 3.392723 2.957368 3.159679 3.379145 3.135876 3.135390 3.032692 3.329735 3.241163 3.183631 3.155735 3.103851 3.067809 3.189385 3.360978 4.774499 5.422428 6.179736 6.374501 6.421429 6.460782 6.411917 6.572998 16.518548 16.514635 16.580182 34.860113 57.399623 57.400084 57.390617 57.409903 57.405357 57.407725 57.405027 57.398173 57.389044 57.386575 57.397513 57.383555 105.847551 105.844046 135.437361 135.436360 135.434896 135.431481 135.435944 135.429323 561.919816 1.665432650412D+03 PT6027S Thu May 4 18:26:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 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9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S 0.74384 1.22401 0.97467 1.01029 1.08960 0.92763 1.78313 1.80197 1.80235 0.22881 0.22746 0.22760 0.67398 0.91240 0.91545 0.58430 0.94710 0.96308 1.13103 0.86123 1.03060 0.91272 1.36019 1.24676 1.30341 0.46920 0.40338 0.44077 1.13103 0.86122 1.03118 0.91111 1.38489 1.39267 1.13153 0.48758 0.48209 0.34259 1.13103 0.86120 1.03422 0.90652 1.08846 1.41219 1.40899 0.30886 0.48431 0.48949 1.13103 0.86122 1.03135 0.91239 1.40023 1.40555 1.10258 0.48930 0.49521 0.32607 1.13103 0.86122 1.03149 0.91065 1.36586 1.13668 1.40753 0.47022 0.34171 0.49549 1.13104 0.86119 1.03443 0.90894 1.14686 1.41370 1.34866 0.33526 0.48790 0.44940 1.13233 0.85939 0.94310 0.92817 1.20411 1.30766 0.93446 0.38647 0.49515 0.21913 1.13227 0.85960 0.93024 0.93356 1.24142 1.21722 0.99948 0.49216 0.43838 0.28745 1.17432 0.81401 0.71847 0.63913 0.80685 0.90556 0.90410 0.02780 0.10262 0.10063 1.17445 0.81387 0.73852 0.56277 0.90655 0.83844 0.77336 0.06081 0.08808 0.01850 1.17446 0.81384 0.73455 0.68164 0.90075 0.95209 0.68594 0.06565 0.20805 0.02742 1.17419 0.81430 0.71874 0.73301 0.94103 0.94222 0.84452 0.21139 0.23238 0.12748 1.17494 0.81368 0.82034 0.31292 0.71061 0.86566 0.68876 0.07627 0.09315 0.07888 1.17489 0.81371 0.81542 0.30245 0.77174 0.79241 0.71169 0.07811 0.09507 0.07965 1.17436 0.81391 0.75108 0.41294 0.88611 0.87052 0.84078 -0.15420 -0.14808 0.06011 1.17439 0.81402 0.75236 0.56756 0.90622 0.88151 0.82392 0.10019 0.22453 0.19170 1.17438 0.81399 0.75246 0.55361 0.91308 0.86507 0.83416 0.09032 0.14539 0.21670 1.17438 0.81408 0.75325 0.52540 0.91497 0.86506 0.83663 0.06053 0.06786 0.18868 1.17438 0.81407 0.75309 0.53467 0.90679 0.88417 0.82537 0.00765 0.16717 0.14361 1.17452 0.81398 0.75195 0.65323 0.76057 0.89968 0.86819 -0.02824 0.07492 0.14921 0.50815 0.20851 0.51525 0.21792 0.50931 0.24963 0.50886 0.25422 0.51006 0.23182 0.44732 0.15564 0.47684 0.14225 0.51401 0.23862 0.51222 0.22235 0.51069 0.22784 0.51060 0.22811 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 32 Cl F F F F F F O O C C C C C C C C C C C C H H H H H H H H H H H -0.037659 -0.159273 -0.155884 -0.125264 -0.154932 -0.151879 -0.117372 -0.409979 -0.531760 -0.193499 0.024643 -0.244406 -0.739265 0.364802 0.364857 0.492463 -0.436395 -0.359164 -0.200848 -0.210971 -0.117998 0.283336 0.266835 0.241061 0.236918 0.258125 0.397034 0.380913 0.247368 0.265434 0.261470 0.261289 0.00000 2.05735142e+00 -5.83945525e-01 2.13219645e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2293 -1.4842 0.5420 5.4628 -153.0195 -125.5434 -124.8987 -2.5583 3.6192 0.1472 -18.5323 8.9438 9.5885 -2.5583 3.6192 0.1472 -160.6448 -24.4679 28.2462 -22.2090 -21.1634 -1.5874 -30.1478 -16.7298 11.6274 15.9233 -9031.3732 -1115.1192 -773.8406 -235.3075 31.0792 -181.9838 24.6182 26.3010 -12.9999 -1563.4523 -1545.8216 -293.2365 66.6610 18.3953 -71.4014 0 -1672.05839 5.15E-9 4.391E-5 -13.7783204,6.649494,7.1288264,-1.9020371,2.6907612,0.1094294 C01 [X(C12H11Cl1F6O2)] 2.0573514 -0.5839455 0.2132196 @ 0.000034463 0.000005051 -0.000018121 0.000002940 0.000007950 0.000021059 -0.000023165 0.000077181 0.000093364 0.000027678 -0.000006296 -0.000003209 -0.000083922 -0.000007815 -0.000118050 0.000069831 -0.000073806 -0.000010193 -0.000019719 -0.000028347 -0.000001279 0.000001985 -0.000066217 -0.000046171 0.000064359 -0.000036317 -0.000125604 -0.000035389 0.000040050 -0.000084149 -0.000040687 -0.000012475 0.000090710 -0.000023868 -0.000041210 0.000111732 0.000009577 -0.000009008 -0.000034233 0.000017078 -0.000006040 -0.000031807 0.000060250 0.000070191 0.000060624 0.000083313 0.000052367 0.000073308 -0.000049755 -0.000035684 0.000002596 0.000053419 0.000081968 -0.000002399 0.000040407 0.000000153 -0.000014509 -0.000000945 -0.000037743 -0.000028109 -0.000062740 -0.000000005 0.000015836 -0.000015960 0.000033565 -0.000016093 0.000005805 0.000017497 0.000003117 -0.000013133 -0.000021542 0.000013254 -0.000003971 0.000014494 0.000015667 -0.000012342 -0.000009913 0.000027995 -0.000081423 0.000053560 0.000002635 0.000023176 0.000014567 0.000021311 -0.000002627 0.000000636 0.000001954 -0.000019883 -0.000062282 -0.000021295 -0.000009540 -0.000012361 0.000011528 0.000004787 -0.000002170 -0.000011472 325.57061919999984 AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32ClFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s16;s16;s17;s18;s1s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000036960 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H11ClF6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.57061919999984 0 1 AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32ClFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s16;s16;s17;s18;s1s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4634.inp" -scrdir="/scratch/" chk=000036960-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 000036960 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 35 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000212 0.000069 0.039889 0.016463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.481391e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2012.4248820251 240 560 240 85 85 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 32 32 32 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 0 325.57061919999984 AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32ClFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s16;s16;s17;s18;s1s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.958724 0.000000 8.926151 2.258755 0.000000 10.535348 2.258983 2.261505 0.000000 9.727960 4.248619 2.878500 2.983970 0.000000 8.968580 4.898800 4.353238 4.222963 2.271857 0.000000 10.646662 4.242728 4.031478 2.775676 2.259107 2.252386 0.000000 8.899380 2.741494 3.711778 2.975716 3.632264 2.988067 2.636385 0.000000 6.801013 3.023151 4.301750 4.659477 5.275758 4.604938 5.062053 2.566914 0.000000 6.928801 3.183578 2.988278 3.872651 3.208396 2.793612 3.811921 2.496173 2.432688 0.000000 8.470648 2.456398 2.517400 2.480654 2.479258 2.453974 2.474485 1.443757 2.880467 1.581967 0.000000 6.155604 2.958029 3.445847 4.490411 4.605150 4.289592 5.047242 3.062055 1.494285 1.560327 2.604828 0.000000 6.723269 4.099307 2.990226 4.490061 3.045175 3.177807 4.477836 3.894007 3.819556 1.547891 2.657001 2.552988 0.000000 9.144758 1.418212 1.417667 1.399998 2.845300 3.800682 3.129167 2.436646 3.517370 2.645280 1.575514 3.133750 3.325370 0.000000 9.386813 3.787129 3.213401 2.822279 1.419167 1.414399 1.392717 2.375844 4.314892 2.589729 1.566662 3.984429 3.095211 2.559556 0.000000 4.634483 4.401645 4.643514 5.962244 5.680581 5.162734 6.333996 4.424921 2.464191 2.575837 3.972236 1.521131 3.000608 4.582595 5.162727 0.000000 4.103007 4.995188 4.977581 6.654687 6.416112 6.256179 7.379691 5.605263 3.632917 3.608972 4.970592 2.549639 3.562051 5.257069 6.150473 1.415473 0.000000 4.103064 5.478709 5.809205 6.896562 6.332746 5.312394 6.771199 4.854098 2.955063 3.231075 4.643760 2.551409 3.732959 5.580451 5.648794 1.418728 2.443901 0.000000 2.790821 6.403002 6.319945 8.047698 7.593243 7.284506 8.620294 6.865400 4.793964 4.810646 6.267314 3.853665 4.604310 6.649044 7.353534 2.460656 1.413074 2.832389 0.000000 2.791988 6.786722 6.996975 8.248077 7.521654 6.484647 8.099733 6.259370 4.294832 4.529881 6.007186 3.851599 4.738258 6.907178 6.934728 2.459027 2.828809 1.410530 2.462913 0.000000 1.820229 7.157010 7.191567 8.731190 8.062496 7.360943 8.914124 7.117828 5.035449 5.160653 6.681492 4.335381 5.084530 7.341803 7.671030 2.814256 2.425742 2.427724 1.407919 1.410254 0.000000 6.803279 4.045534 4.030840 4.598745 3.630721 2.436887 3.890103 2.578856 2.592580 1.107854 2.124237 2.155134 2.164458 3.522172 2.762570 2.805878 4.047597 2.938539 5.061707 4.218700 5.106270 0.000000 6.605336 2.379877 2.865689 4.161307 4.713234 4.901399 5.321932 3.478619 2.131035 2.197423 2.867581 1.107679 2.863950 2.793622 4.311037 2.157936 2.619975 3.447756 4.028426 4.611025 4.816536 3.078804 0.000000 5.739613 4.928893 3.977259 5.555455 4.056530 3.842529 5.430091 4.647820 4.090040 2.173538 3.579241 2.779345 1.102389 4.331815 4.045891 2.623501 3.052772 3.149922 3.839586 3.917969 4.192291 2.455352 3.239834 0.000000 7.026039 3.848998 2.368320 4.297332 3.225686 3.990375 4.885237 4.361290 4.207616 2.216533 3.021180 2.828849 1.101877 3.136803 3.574484 3.339109 3.537449 4.362599 4.649290 5.308361 5.405634 3.103395 2.700161 1.787068 0.000000 7.493773 4.704230 3.339068 4.573402 2.414429 2.612961 4.083444 4.154020 4.627401 2.203361 2.882325 3.522687 1.100456 3.659483 2.716854 4.017186 4.619573 4.554811 5.569286 5.515308 5.941691 2.534738 3.866235 1.775491 1.781109 0.000000 8.232626 2.681586 4.007784 3.619883 4.407322 3.677648 3.645652 1.016557 1.641191 2.461637 1.980880 2.502775 3.990970 2.826280 3.224511 3.797494 5.006956 4.200327 6.235313 5.599614 6.457819 2.526236 2.999676 4.579569 4.449573 4.480446 0.000000 6.697889 3.339579 4.854042 5.258423 6.162249 5.591239 5.945540 3.392232 0.987541 3.315030 3.762173 2.061291 4.582918 4.139457 5.248730 2.693343 3.631209 3.209317 4.710132 4.385785 4.997716 3.531768 2.395360 4.763602 4.840941 5.476219 2.415673 0.000000 4.960161 4.597189 4.446526 6.283084 6.292525 6.512563 7.386448 5.726867 3.938346 3.805356 4.967585 2.758811 3.641527 4.922815 6.184813 2.181371 1.096585 3.440724 2.169385 3.925374 3.417801 4.494494 2.370697 3.365432 3.285223 4.710896 5.196653 3.895585 0.000000 4.961963 5.484443 5.978728 6.729735 6.147013 4.801761 6.266497 4.333480 2.737486 3.145961 4.368809 2.756579 3.942438 5.518382 5.269205 2.181240 3.437669 1.095355 3.927610 2.170055 3.420851 2.536939 3.810324 3.531509 4.738269 4.607679 3.705333 3.152639 4.348383 0.000000 2.920506 7.045867 6.837818 8.709084 8.297927 8.187443 9.471858 7.785458 5.729149 5.692798 7.106848 4.734785 5.326521 7.325967 8.187445 3.454625 2.186499 3.925837 1.093490 3.450513 2.176940 6.043468 4.718900 4.577061 5.195780 6.273695 7.172229 5.577306 2.508368 5.021025 0.000000 2.919169 7.655924 7.918847 9.036665 8.184908 6.901844 8.625858 6.827254 4.983628 5.273165 6.701385 4.733910 5.532363 7.738647 7.517733 3.454048 3.922484 2.183993 3.449454 1.093736 2.177832 4.768683 5.583325 4.694925 6.213467 6.191495 6.180024 5.090736 5.019020 2.510816 4.347047 0.000000 C12H11ClF6O2 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 0 325.57061919999984 AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32ClFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s16;s16;s17;s18;s1s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6175004 0.1241798 0.1187769 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= 11628 NPrTT= 59813 LenC2= 9886 LenP2D= 31879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.59D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1671.64038787926 -1671.59630223719 0.044085642077 -1672.02057952476 -0.424277287569 -1672.04449073750 -0.023911212748 -1672.05722751132 -0.012736773819 -1672.05820772967 -0.000980218348 -1672.05826222578 -0.000054496111 -1672.05826970120 -0.000007475418 -1672.05842027074 -0.000150569541 -1672.05842167289 -0.000001402147 -1672.05842102538 0.000000647510 -1672.05842237597 -0.000001350591 -1672.05842239503 -0.000000019065 -1672.05842239606 -0.000000001026 -1672.05842239629 -0.000000000232 -1672.05842239627 0.000000000020 -1672.05842240 16 1.665432528880e+03 -7.974585442969e+03 2.624669609667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.33D-14 1.01D-09 XBig12= 2.96D+02 1.03D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.33D-14 1.01D-09 XBig12= 6.71D+01 1.15D+00. 96 vectors produced by pass 2 Test12= 1.33D-14 1.01D-09 XBig12= 4.20D-01 1.30D-01. 96 vectors produced by pass 3 Test12= 1.33D-14 1.01D-09 XBig12= 5.90D-04 3.58D-03. 85 vectors produced by pass 4 Test12= 1.33D-14 1.01D-09 XBig12= 1.25D-07 2.67D-05. 15 vectors produced by pass 5 Test12= 1.33D-14 1.01D-09 XBig12= 1.84D-11 3.94D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.01D-09 XBig12= 5.57D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 487 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.506 8.451 115.224 -12.153 12.678 119.464 330.889 23.135 210.272 -31.686 45.882 228.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3448.100S Thu May 4 18:41:03 2017 -100.72146 -24.32292 -24.32286 -24.31991 -24.31816 -24.31752 -24.31406 -18.81779 -18.78188 -10.16980 -10.16786 -10.03907 -10.00352 -9.99215 -9.96075 -9.95104 -9.94613 -9.94581 -9.94553 -9.94373 -9.90909 -9.20046 -7.02627 -7.01252 -7.01205 -1.21145 -1.20469 -1.13285 -1.13140 -1.12694 -1.12650 -0.98827 -0.96354 -0.83456 -0.79499 -0.77667 -0.73301 -0.71642 -0.69741 -0.66257 -0.64413 -0.60881 -0.59423 -0.58352 -0.56010 -0.54959 -0.54271 -0.53424 -0.52809 -0.51851 -0.51125 -0.48897 -0.48271 -0.46220 -0.44323 -0.44033 -0.42898 -0.41638 -0.41276 -0.41154 -0.40646 -0.40224 -0.40041 -0.39314 -0.38750 -0.37751 -0.37536 -0.37142 -0.36888 -0.36644 -0.36434 -0.36081 -0.35788 -0.35497 -0.35110 -0.34508 -0.33754 -0.32660 -0.31141 -0.30080 -0.28654 -0.27643 -0.26488 -0.25677 -0.24296 -0.08070 -0.07619 -0.03250 -0.02152 -0.00486 0.00728 0.02385 0.03174 0.03333 0.04631 0.05208 0.07236 0.07713 0.08333 0.09578 0.10184 0.12240 0.12373 0.12980 0.13274 0.13555 0.14170 0.14882 0.15684 0.16777 0.17250 0.18057 0.19545 0.20474 0.20903 0.22168 0.22632 0.24686 0.25190 0.25675 0.26637 0.27328 0.27809 0.29759 0.30634 0.31397 0.31672 0.31882 0.33216 0.33820 0.34122 0.34999 0.35623 0.36946 0.37484 0.37721 0.38996 0.39723 0.40622 0.41409 0.42806 0.43927 0.46360 0.46473 0.47763 0.48580 0.50150 0.50571 0.51242 0.54654 0.55991 0.58264 0.59015 0.60235 0.62359 0.65048 0.65756 0.67227 0.67600 0.69339 0.71685 0.72350 0.74150 0.75562 0.76782 0.77316 0.78722 0.80561 0.80752 0.82835 0.82960 0.86491 0.87148 0.88561 0.89164 0.90329 0.92818 0.93613 0.95788 0.96613 0.97476 0.98708 0.99566 1.00956 1.01829 1.03446 1.04189 1.05081 1.08232 1.09067 1.10103 1.12125 1.13136 1.14071 1.15429 1.16692 1.17188 1.18946 1.19788 1.21090 1.25425 1.26999 1.30458 1.33216 1.38695 1.42128 1.45524 1.69449 1.77914 1.86198 1.86819 1.89713 1.93253 2.12471 2.19884 5.85711 5.88821 5.89217 8.78885 22.21946 22.31093 22.36164 22.47107 22.51411 22.53899 22.58292 22.61788 22.64116 22.64661 22.67387 22.74640 41.46530 41.56240 52.91605 52.92459 52.94271 52.96084 53.01677 53.06174 217.69039 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 32 Cl F F F F F F O O C C C C C C C C C C C C H H H H H H H H H H H -0.037709 -0.159252 -0.155894 -0.125283 -0.154946 -0.151876 -0.117395 -0.409992 -0.531736 -0.193354 0.025111 -0.244717 -0.739381 0.364595 0.364784 0.492093 -0.436466 -0.358882 -0.200849 -0.210978 -0.117859 0.283314 0.266973 0.241071 0.236914 0.258164 0.397043 0.380921 0.247376 0.265429 0.261483 0.261299 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl F F F F F F O O C C C C C C C C C C C C -0.037709 -0.159252 -0.155894 -0.125283 -0.154946 -0.151876 -0.117395 -0.012949 -0.150815 0.089959 0.025111 0.022256 -0.003232 0.364595 0.364784 0.492093 -0.189090 -0.093453 0.060634 0.050321 -0.117859 0.00000 2.02583849e+00 -7.05482755e-01 1.32817153e-01 2.08506376e+02 8.45104662e+00 1.15224066e+02 -1.21529832e+01 1.26781698e+01 1.19463855e+02 -4.9317 -0.4935 0.0003 0.0011 0.0013 5.6509 32.7615 37.9679 43.1339 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7220 37.9443 42.9942 61.3819 78.0141 89.6720 128.5873 132.5706 160.0181 166.7849 196.6413 211.6054 216.8610 244.2732 267.0978 286.7627 294.1975 298.7042 306.6117 326.0241 332.2654 339.3069 388.6696 408.5466 414.6508 432.2298 442.5068 463.5067 479.2144 488.8339 503.0682 538.8567 577.2654 599.8966 619.7719 626.4475 658.6155 691.8997 726.9107 757.5333 806.0416 832.9195 837.1908 876.9214 888.1304 930.8189 951.3057 963.9632 971.9427 980.8370 1001.6232 1006.3645 1031.9785 1050.7424 1061.1917 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