Gaussian 09 GINC-KIMIK2106 CBGUSER 000144048 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.13849999999996 0 1 AuxInfo=1/0/N:14,12,13,9,10,11,7,6,8,3,2,4,5,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:28OCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s1s2s4;s2;s3;s4;s6s7;s8;s8;s10;s11;s12s13;s2;s3;s4;s5;s6;s6;s7;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22572.inp" -scrdir="/scratch/" chk=000144048.chk nprocshared=8 mem=21GB #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 000144048 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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R29 R30 1 1 2 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 5 23 3 5 6 15 4 7 16 5 8 17 18 9 19 20 9 21 10 11 22 12 24 13 25 14 26 14 27 28 1.4545 0.9715 1.5522 1.5506 1.531 1.0957 1.5367 1.4783 1.0951 1.5374 1.599 1.1005 1.0964 1.4994 1.0949 1.094 1.3374 1.0799 1.4005 1.4005 1.081 1.3949 1.0868 1.3948 1.0856 1.3948 1.0861 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 5 5 6 2 2 2 4 4 7 3 3 3 5 5 8 1 1 1 2 2 4 2 2 2 9 9 19 3 3 9 4 4 10 6 6 7 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 5 6 15 6 15 15 4 7 16 7 16 16 5 8 17 8 17 17 2 4 18 4 18 18 9 19 20 19 20 20 9 21 21 10 11 11 7 22 22 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 106.1479 88.6166 104.8865 115.078 117.1013 114.5811 113.6666 89.2003 105.9113 114.8429 117.6565 116.3873 110.71 89.6647 116.8849 112.16 114.8889 111.686 110.2167 114.6548 114.7466 109.7613 89.2322 114.4974 112.7816 103.9079 111.0615 111.679 109.6493 111.606 108.8766 110.1809 124.6474 125.161 119.5485 121.2506 119.2005 113.4486 122.8861 123.665 120.4027 120.2824 119.3146 120.4014 121.2487 118.3472 119.997 120.0132 119.9898 119.997 120.0237 119.9791 120.0013 120.0006 119.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 23 23 23 5 5 5 6 6 6 15 15 15 3 3 3 6 6 6 15 15 15 3 3 3 5 5 5 15 15 15 2 2 2 7 7 7 16 16 16 2 2 4 4 16 16 3 3 3 8 8 8 17 17 17 3 3 5 5 17 17 2 2 19 19 20 20 3 3 21 21 4 4 11 11 4 4 10 10 8 8 24 24 8 8 25 25 10 10 26 26 11 11 27 27 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 4 18 4 7 16 4 7 16 4 7 16 1 4 18 1 4 18 1 4 18 9 19 20 9 19 20 9 19 20 5 8 17 5 8 17 5 8 17 9 21 9 21 9 21 1 2 18 1 2 18 1 2 18 10 11 10 11 10 11 7 22 7 22 7 22 6 22 6 22 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 -33.8276 67.4365 -164.3459 -13.5968 105.0056 -132.5008 -131.3138 -12.7114 109.7823 103.0256 -138.372 -15.8783 130.6226 13.5908 -101.2095 -123.3368 119.6314 4.831 13.546 -103.4858 141.7139 11.7389 -106.0732 132.1801 -84.4598 157.7281 35.9814 138.2765 20.4643 -101.2824 13.7124 -104.2505 127.0791 -93.879 148.1581 19.4877 131.2363 13.2733 -115.3971 8.8869 -172.255 106.5302 -74.6117 -116.2005 62.6576 -130.6749 -13.726 102.6429 -10.9531 105.9958 -137.6353 115.5214 -127.5297 -11.1608 -150.25 29.9971 106.5714 -73.1815 -20.6537 159.5934 -7.0731 172.7417 111.7122 -68.473 -127.5634 52.2514 -1.1868 179.0 179.9622 0.1491 -179.7482 0.0778 0.0098 179.8358 179.7538 0.3569 0.0001 -179.3968 -0.0121 179.9369 -179.8397 0.1092 -0.0075 -179.8506 179.4066 -0.4365 0.0045 179.9565 -179.9445 0.0075 0.0053 -179.9467 179.8484 -0.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6328 NPrTT= 32214 LenC2= 5958 LenP2D= 20667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.20D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00326 0.00529 0.00964 0.01427 0.01541 0.01906 0.02044 0.02105 0.02123 0.02143 0.02155 0.02157 0.02158 0.02161 0.02233 0.02705 0.02909 0.03467 0.04020 0.04113 0.04684 0.05024 0.05351 0.05631 0.05836 0.06430 0.06788 0.07248 0.08106 0.08291 0.09522 0.09776 0.11595 0.15892 0.15985 0.15999 0.16000 0.16001 0.16003 0.16010 0.16389 0.16553 0.17704 0.21932 0.22007 0.22165 0.23057 0.23570 0.25175 0.26946 0.27537 0.27968 0.29002 0.30687 0.33611 0.33843 0.34117 0.34143 0.34261 0.34328 0.34399 0.35180 0.35267 0.35274 0.35320 0.35411 0.35945 0.35985 0.37328 0.41983 0.42225 0.45503 0.46061 0.46448 0.47128 0.52859 0.54847 RFO step: Lambda=-2.01058295D-07. 1 2 3 0.00143453 0.00000130 0.00000000 0.00000098 0.00000074 0.00000074 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 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.73424 1.87764 2.98712 2.96995 2.93063 2.08487 2.99085 2.86544 2.08908 3.02014 2.86175 2.08609 2.08398 2.88493 2.09508 2.09530 2.57283 2.07034 2.68334 2.69112 2.07102 2.66841 2.07272 2.67151 2.07319 2.67276 2.07098 2.67095 2.07117 2.07030 1.90757 1.54410 1.87980 2.02300 2.02831 1.95750 1.98841 1.58850 1.79365 2.06671 2.02357 1.98758 1.96877 1.52669 2.03497 1.99544 1.99770 1.96965 1.91475 2.07767 2.07598 1.82904 1.58431 1.95072 1.94370 1.79645 1.96668 1.94688 1.93577 1.96137 1.85920 1.96160 2.13925 2.18225 2.09763 2.12599 2.05895 1.96736 2.13765 2.17808 2.11545 2.07779 2.08995 2.11152 2.09412 2.07719 2.09775 2.09135 2.09409 2.09899 2.08995 2.09424 2.08369 2.09974 2.09976 -1.24727 0.65428 2.83975 -0.20016 1.84035 -2.26016 -2.24369 -0.20318 1.97949 1.78921 -2.45346 -0.27079 2.36473 0.19818 -1.78165 -2.01564 2.10099 0.12116 0.31472 -1.85183 2.45152 0.20483 -1.88134 2.31153 -1.49225 2.70477 0.61446 2.47462 0.38845 -1.70186 0.19691 -1.83105 2.18652 -1.63114 2.62408 0.35847 2.32431 0.29635 -1.96927 0.12484 -3.03017 1.82644 -1.32857 -2.12049 1.00769 -2.36598 -0.19805 1.78813 -0.30336 1.86456 -2.43244 1.90311 -2.21215 -0.22597 -2.53685 0.64353 2.00108 -1.10173 -0.23354 2.94685 -0.13471 3.02102 1.97275 -1.15471 -2.23146 0.92426 0.00478 3.13186 -3.12300 0.00407 -3.11165 0.03133 -0.00738 3.13561 3.11001 -0.06036 0.00638 3.11919 0.00512 -3.13614 -3.13788 0.00405 -0.00312 3.13591 -3.11621 0.02282 -0.00163 -3.14063 3.13963 0.00063 0.00065 3.13965 -3.13837 0.00063 0.00014 0.00004 0.00003 -0.00006 -0.00001 0.00004 0.00008 -0.00002 -0.00001 0.00002 -0.00005 0.00000 0.00003 0.00003 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00006 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00004 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00035 0.00006 0.00023 -0.00009 0.00013 0.00013 0.00032 -0.00002 0.00002 -0.00026 -0.00023 0.00012 0.00000 0.00005 0.00003 0.00008 0.00001 0.00008 -0.00005 0.00018 0.00006 0.00005 0.00005 -0.00001 0.00008 0.00002 0.00003 0.00008 0.00004 0.00004 0.00025 0.00008 0.00003 0.00019 0.00032 -0.00033 -0.00018 -0.00010 -0.00006 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0.00005 -0.00020 0.00007 -0.00019 0.00013 0.00009 -0.00003 -0.00007 -0.00014 -0.00053 0.00000 -0.00039 0.00002 0.00008 0.00006 0.00011 0.00004 0.00006 0.00043 0.00045 0.00003 0.00001 -0.00003 -0.00004 -0.00006 -0.00005 -0.00007 -0.00006 2.73490 1.87775 2.98732 2.96957 2.93064 2.08501 2.99147 2.86528 2.08907 3.02003 2.86130 2.08613 2.08407 2.88503 2.09509 2.09539 2.57281 2.07041 2.68330 2.69134 2.07104 2.66846 2.07277 2.67144 2.07329 2.67273 2.07100 2.67104 2.07119 2.07033 1.90784 1.54431 1.87970 2.02312 2.02849 1.95737 1.98823 1.58830 1.79375 2.06673 2.02371 1.98710 1.96913 1.52667 2.03514 1.99469 1.99829 1.96901 1.91524 2.07741 2.07576 1.82828 1.58456 1.95138 1.94430 1.79655 1.96671 1.94682 1.93613 1.96117 1.85898 1.96165 2.13928 2.18217 2.09808 2.12569 2.05878 1.96732 2.13765 2.17811 2.11554 2.07773 2.08991 2.11163 2.09393 2.07726 2.09777 2.09132 2.09410 2.09896 2.09001 2.09421 2.08366 2.09975 2.09978 -1.24839 0.65313 2.83859 -0.19957 1.84105 -2.25888 -2.24335 -0.20272 1.98052 1.78978 -2.45278 -0.26953 2.36399 0.19764 -1.78308 -2.01637 2.10048 0.11975 0.31377 -1.85257 2.44989 0.20440 -1.88227 2.31090 -1.49294 2.70358 0.61356 2.47413 0.38746 -1.70256 0.19631 -1.83233 2.18510 -1.63178 2.62276 0.35701 2.32349 0.29484 -1.97092 0.12453 -3.03049 1.82599 -1.32903 -2.12113 1.00703 -2.36518 -0.19749 1.78963 -0.30227 1.86542 -2.43065 1.90483 -2.21066 -0.22355 -2.53453 0.64602 2.00299 -1.09965 -0.23166 2.94889 -0.13448 3.02149 1.97325 -1.15396 -2.23113 0.92484 0.00484 3.13166 -3.12294 0.00388 -3.11153 0.03142 -0.00741 3.13554 3.10987 -0.06089 0.00638 3.11881 0.00514 -3.13606 -3.13782 0.00416 -0.00308 3.13597 -3.11578 0.02327 -0.00160 -3.14062 3.13960 0.00059 0.00059 3.13961 -3.13844 0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000021 0.006475 0.001435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.872622e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 5 23 3 5 6 15 4 7 16 5 8 17 18 9 19 20 9 21 10 11 22 12 24 13 25 14 26 14 27 28 1.4469 0.9936 1.5807 1.5716 1.5508 1.1033 1.5827 1.5163 1.1055 1.5982 1.5144 1.1039 1.1028 1.5266 1.1087 1.1088 1.3615 1.0956 1.42 1.4241 1.0959 1.4121 1.0968 1.4137 1.0971 1.4144 1.0959 1.4134 1.096 1.0956 -DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 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 5 3 3 3 5 5 6 2 2 2 4 4 7 3 3 3 5 5 8 1 1 1 2 2 4 2 2 2 9 9 19 3 3 9 4 4 10 6 6 7 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 5 6 15 6 15 15 4 7 16 7 16 16 5 8 17 8 17 17 2 4 18 4 18 18 9 19 20 19 20 20 9 21 21 10 11 11 7 22 22 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 109.2957 88.4705 107.7048 115.9094 116.2136 112.1564 113.9273 91.0142 102.7686 118.4138 115.9419 113.8802 112.8019 87.4731 116.5954 114.3303 114.4597 112.8525 109.707 119.0417 118.9451 104.7961 90.7744 111.7681 111.3658 102.9292 112.6822 111.5481 110.9116 112.378 106.5241 112.3912 122.5703 125.0336 120.1851 121.8101 117.9689 112.7215 122.4781 124.7949 121.2063 119.0484 119.7452 120.9814 119.9841 119.0144 120.1923 119.8252 119.9824 120.2633 119.7454 119.9912 119.3865 120.3062 120.3071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 23 23 23 5 5 5 6 6 6 15 15 15 3 3 3 6 6 6 15 15 15 3 3 3 5 5 5 15 15 15 2 2 2 7 7 7 16 16 16 2 2 4 4 16 16 3 3 3 8 8 8 17 17 17 3 3 5 5 17 17 2 2 19 19 20 20 3 3 21 21 4 4 11 11 4 4 10 10 8 8 24 24 8 8 25 25 10 10 26 26 11 11 27 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 4 18 4 7 16 4 7 16 4 7 16 1 4 18 1 4 18 1 4 18 9 19 20 9 19 20 9 19 20 5 8 17 5 8 17 5 8 17 9 21 9 21 9 21 1 2 18 1 2 18 1 2 18 10 11 10 11 10 11 7 22 7 22 7 22 6 22 6 22 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 -71.4634 37.4875 162.7055 -11.4684 105.4445 -129.4977 -128.5541 -11.6412 113.4166 102.5142 -140.573 -15.5151 135.4889 11.3549 -102.0813 -115.4879 120.3781 6.9419 18.0319 -106.1021 140.4617 11.7359 -107.7926 132.4412 -85.4995 154.972 35.2058 141.7852 22.2567 -97.5095 11.2823 -104.9112 125.2784 -93.4575 150.3489 20.5386 133.1733 16.9797 -112.8306 7.1528 -173.6157 104.6471 -76.1214 -121.4952 57.7363 -135.5605 -11.3477 102.4522 -17.3811 106.8317 -139.3684 109.0401 -126.7471 -12.9472 -145.351 36.8714 114.6533 -63.1244 -13.3806 168.8418 -7.7182 173.0916 113.03 -66.1603 -127.8535 52.9563 0.2741 179.4423 -178.9349 0.2333 -178.2846 1.7954 -0.4229 179.6571 178.1903 -3.4585 0.3653 178.7166 0.2934 -179.6876 -179.7871 0.2319 -0.1788 179.6743 -178.5458 1.3073 -0.0933 -179.9449 179.8876 0.0361 0.0374 179.8889 -179.8154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:14,12,13,9,10,11,7,6,8,3,2,4,5,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:28OCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s1s2s4;s2;s3;s4;s6s7;s8;s8;s10;s11;s12s13;s2;s3;s4;s5;s6;s6;s7;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.530202 0.000000 3.364594 1.552159 0.000000 2.520209 2.168908 1.536732 0.000000 1.454546 1.550638 2.167363 1.537391 0.000000 3.706193 1.531043 2.444243 3.354760 2.629007 0.000000 4.447258 2.419254 1.478332 2.579924 3.041700 2.373315 0.000000 2.834557 3.246823 2.672231 1.599034 2.643807 4.674933 3.949755 0.000000 4.584220 2.386568 2.310475 3.382211 3.222506 1.499357 1.337409 4.852903 0.000000 3.601915 4.521204 3.894945 2.593673 3.608729 5.887623 4.982448 1.400503 5.951482 0.000000 3.281917 3.474559 3.097280 2.615714 3.353908 4.971192 4.532821 1.400517 5.354677 2.415924 0.000000 4.537482 5.634917 5.054614 3.887229 4.818049 7.081287 6.231611 2.425779 7.225272 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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 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 1.13232 0.85945 0.94464 0.91357 1.19449 1.15535 1.10143 0.41360 0.41520 0.30739 1.17433 0.81403 0.72834 0.57995 0.87365 0.86562 0.88697 0.15012 0.09474 0.12679 1.17425 0.81403 0.72875 0.55792 0.89859 0.87357 0.88965 0.05944 0.04688 0.15196 1.17434 0.81389 0.72617 0.63747 0.84395 0.86944 0.90733 0.02318 0.10412 0.22756 1.17445 0.81401 0.74450 0.57058 0.84551 0.78299 0.91857 0.11400 0.07489 0.11933 1.17424 0.81417 0.72902 0.63180 0.87729 0.90052 0.92072 0.10433 0.15923 0.20065 1.17440 0.81403 0.75623 0.49614 0.90611 0.91091 0.79998 0.04420 0.18293 0.22478 1.17444 0.81396 0.75715 0.39813 0.88944 0.75692 0.91995 -0.13238 0.20493 -0.30957 1.17447 0.81412 0.76063 0.47664 0.94578 0.86389 0.78394 0.14462 0.05384 0.20004 1.17435 0.81402 0.75423 0.54539 0.92712 0.76322 0.94358 0.07772 0.23956 0.20950 1.17432 0.81400 0.74979 0.53373 0.93594 0.77694 0.93227 0.10599 0.27206 0.12276 1.17438 0.81411 0.75641 0.51026 0.93652 0.75446 0.93410 0.06948 0.24255 0.03809 1.17437 0.81408 0.75481 0.51586 0.92547 0.75698 0.94404 -0.01455 0.24250 0.14605 1.17438 0.81414 0.75573 0.51604 0.94333 0.76204 0.92117 0.13781 0.24023 -0.02027 0.52075 0.20813 0.52109 0.21030 0.52079 0.23981 0.52115 0.20841 0.51645 0.26279 0.51575 0.25520 0.51998 0.22375 0.52128 0.23962 0.49919 0.15407 0.52040 0.23801 0.52323 0.22896 0.52060 0.24797 0.52104 0.24795 0.52050 0.24586 -0.5153 1.4425 1.1326 1.9050 -73.9766 -91.6307 -76.0008 0.1563 0.8373 -4.8816 6.5594 -11.0947 4.5353 0.1563 0.8373 -4.8816 25.6734 21.8998 -0.9957 -6.7223 -1.6072 -5.3069 13.0586 -1.1238 4.0999 0.3837 -2823.4257 -569.6503 -411.2444 8.9809 16.0687 -28.2759 -21.8923 -2.6211 4.3028 -635.1238 -556.3079 -164.4753 -10.1514 13.4412 6.8913 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 0 172.13849999999996 AuxInfo=1/0/N:14,12,13,9,10,11,7,6,8,3,2,4,5,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:28OCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s1s2s4;s2;s3;s4;s6s7;s8;s8;s10;s11;s12s13;s2;s3;s4;s5;s6;s6;s7;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.602179 0.000000 3.453828 1.580715 0.000000 2.624119 2.256574 1.582688 0.000000 1.446897 1.571632 2.199106 1.598187 0.000000 3.715729 1.550823 2.528780 3.453803 2.651095 0.000000 4.493215 2.420206 1.516326 2.627516 3.066614 2.406222 0.000000 2.954728 3.266625 2.635194 1.514373 2.617586 4.701910 3.930890 0.000000 4.602596 2.407310 2.392844 3.457530 3.250140 1.526638 1.361483 4.857989 0.000000 3.808965 4.590295 3.872036 2.544010 3.669462 5.952997 4.962093 1.419961 5.967165 0.000000 3.284730 3.456402 3.093420 2.568039 3.248847 4.991789 4.579504 1.424078 5.406808 2.437421 0.000000 4.721435 5.704105 5.045442 3.849460 4.859474 7.156151 6.240293 2.467379 7.265706 1.412064 2.819922 0.000000 4.308715 4.837861 4.475848 3.865978 4.550080 6.378500 5.941339 2.469658 6.813445 2.818073 1.413704 2.441313 0.000000 4.937305 5.812039 5.296499 4.372957 5.225486 7.343820 6.661739 2.859083 7.636035 2.450126 2.451588 1.414363 1.413404 0.000000 2.724473 1.103264 2.289080 2.922481 2.234965 2.238326 3.344982 3.495789 3.326224 4.884348 3.229571 5.794652 4.487092 5.637338 0.000000 4.148454 2.320303 1.105496 2.267958 3.101663 3.304211 2.195598 2.751629 3.167321 3.992714 2.831115 4.960748 4.083907 5.004353 2.602446 0.000000 3.303901 3.100348 2.272261 1.103914 2.267854 3.990659 2.756223 2.153928 3.654797 2.620619 3.459420 4.028737 4.620055 4.852465 3.925672 2.999673 0.000000 2.030923 2.229728 2.825004 2.248236 1.102794 2.694680 3.186922 3.464784 3.120730 4.291901 4.291807 5.566788 5.567192 6.112453 3.074272 3.872258 2.439604 0.000000 4.470586 2.227156 3.209722 4.345895 3.576427 1.108667 3.108227 5.450623 2.183572 6.781508 5.499563 7.901033 6.831579 7.928725 2.457327 3.711964 4.983298 3.744085 0.000000 3.622732 2.213043 3.372648 3.926448 2.776681 1.108785 3.214405 5.207072 2.202024 6.359326 5.594158 7.585798 6.956604 7.850144 2.852875 4.268488 4.347820 2.473707 1.777021 0.000000 5.369326 3.476698 2.299596 3.174753 3.943199 3.459833 1.095575 4.356867 2.183221 5.178253 5.123127 6.441901 6.398942 6.976327 4.371238 2.703768 3.001877 3.993067 4.104411 4.211595 0.000000 5.544733 3.460637 3.446094 4.447476 4.216042 2.308360 2.181195 5.885649 1.095934 6.922101 6.491255 8.252795 7.895604 8.686111 4.345717 4.163455 4.479584 3.890056 2.730870 2.683575 2.615795 0.000000 0.993604 2.896620 3.543970 2.692563 2.007705 4.247043 4.816059 2.510673 5.112162 3.380038 2.520700 4.079170 3.399452 4.092439 2.748831 3.996285 3.519224 2.855928 4.894171 4.349843 5.649586 6.129854 0.000000 4.151250 4.948850 4.166667 2.736669 3.868236 6.143063 4.980817 2.175267 5.978721 1.096837 3.432184 2.175737 3.914901 3.441739 5.443576 4.470681 2.355392 4.224232 7.076160 6.456295 5.065460 6.830621 3.958925 0.000000 3.288522 2.891885 2.784102 2.791768 3.154078 4.377420 4.286013 2.189332 4.951486 3.437922 1.097084 3.916684 2.169485 3.437753 2.413553 2.419598 3.837761 4.249828 4.709352 5.062001 4.967333 6.042173 2.608077 4.347436 0.000000 5.570767 6.692971 5.990214 4.719088 5.739870 8.103654 7.082077 3.455387 8.134518 2.175841 3.915823 1.095918 3.436281 2.179601 6.844376 5.942960 4.704345 6.333788 8.898183 8.484204 7.186632 9.078145 4.992025 2.501318 5.012575 0.000000 4.940041 5.342323 5.121050 4.742824 5.269235 6.850721 6.608068 3.458155 7.404764 3.914072 2.176538 3.436585 1.096018 2.178915 4.787097 4.604042 5.588405 6.334449 7.150560 7.462874 7.117311 8.493418 3.984572 5.010905 2.489715 4.345173 0.000000 5.892627 6.853786 6.361668 5.468477 6.283781 8.394409 7.732286 3.954634 8.714348 3.444005 3.445420 2.182772 2.181918 1.095555 6.604316 6.005331 5.926280 7.170945 8.939250 8.899146 8.022647 9.768038 5.009931 4.347430 4.341224 2.514873 2.514125 0.000000 1.6578264 0.4078546 0.3888179 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= 166 166 166 166 166 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 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= 6328 NPrTT= 32214 LenC2= 5956 LenP2D= 20588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.39D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.909803002173 -577.990693193880 -0.080890191707 -578.148057013250 -0.157363819370 -578.152539573074 -0.004482559825 -578.156680464705 -0.004140891630 -578.156893304534 -0.000212839830 -578.156914470550 -0.000021166016 -578.156918483014 -0.000004012464 -578.157004204783 -0.000085721769 -578.157004288503 -0.000000083720 -578.157004445164 -0.000000156661 -578.157004567090 -0.000000121926 -578.157004570320 -0.000000003229 -578.157004570511 -0.000000000191 -578.157004570557 -0.000000000046 -578.157004570565 -0.000000000008 -578.157004571 16 5.759685985979e+02 -3.054903446581e+03 1.045950939299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 2818572288 MDV= 2717696353 LenX= 2717696353 LenY= 2717667688 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02716873e-01 5.67519950e-01 4.45583386e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015002579 -0.011521676 -0.021399047 -0.020483778 0.003237873 -0.001148479 0.023078077 0.008669166 0.020300736 0.048520263 0.021040184 -0.013730389 0.009637298 -0.015184659 0.016020211 -0.004307930 -0.007520927 0.005388778 0.001868603 0.005486117 -0.004582031 -0.049026451 0.003668407 -0.016403305 -0.019844177 -0.001370123 -0.005850009 -0.002990591 0.000390571 -0.008145716 -0.006005004 -0.002453944 0.005993863 0.006559816 0.000351335 -0.007455314 0.003492353 -0.000723271 0.009102345 0.013169922 0.000043872 0.004277203 0.002893049 -0.004381840 0.002715140 0.007687783 0.005548087 0.002685587 0.007275087 0.002566495 -0.003490585 0.000187121 -0.007052588 -0.000902424 -0.006504329 -0.003842388 0.007048142 -0.005431897 -0.008268143 -0.001041935 0.002031178 0.009060820 -0.003541079 -0.010744835 0.000993563 -0.002085294 0.011283228 -0.000488315 0.013736142 -0.003236854 0.000203012 -0.005647301 -0.007071571 0.001475912 0.004469413 0.004668490 0.000327073 -0.004714683 0.001726108 -0.000324820 0.006572487 0.006571619 0.000070206 0.001827542 0.049026451 0.011388235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.176574467984 -578.176609833426 -0.000035365442 -578.176609806567 0.000000026859 -578.176610002767 -0.000000196200 -578.176610051790 -0.000000049022 -578.176610057992 -0.000000006202 -578.176610058150 -0.000000000158 -578.176610058198 -0.000000000048 -578.176610058200 -0.000000000002 -578.176610058 9 5.751717220632e+02 -3.036248527277e+03 1.037061857493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 2818572288 MDV= 2717696353 LenX= 2717696353 LenY= 2717667688 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -18.752199 -9.945245 -9.920399 -9.912952 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85944 0.94532 0.91016 1.08419 1.10455 1.25536 0.30283 0.39147 0.45091 1.17439 0.81405 0.72839 0.57965 0.85896 0.84657 0.89229 0.09597 0.07269 0.14415 1.17436 0.81406 0.72771 0.59685 0.87713 0.86775 0.86600 0.07605 0.08565 0.12855 1.17435 0.81393 0.72417 0.65066 0.85930 0.84775 0.90908 0.00799 0.11547 0.22902 1.17452 0.81401 0.74404 0.57357 0.84561 0.76241 0.90675 0.13414 0.08719 0.13052 1.17430 0.81421 0.72730 0.65467 0.86936 0.89230 0.90632 0.11428 0.16552 0.19137 1.17448 0.81407 0.75651 0.51081 0.88794 0.89240 0.79927 0.04178 0.17927 0.22616 1.17441 0.81396 0.75655 0.39906 0.91152 0.75670 0.91238 -0.15066 0.22458 -0.29982 1.17452 0.81417 0.76029 0.49923 0.93153 0.84710 0.78385 0.13744 0.06995 0.19595 1.17440 0.81403 0.75307 0.55984 0.91876 0.75986 0.93094 0.08216 0.24378 0.20219 1.17437 0.81402 0.74807 0.55731 0.92911 0.76988 0.92069 0.09902 0.27491 0.13398 1.17442 0.81414 0.75580 0.52950 0.92825 0.75079 0.92352 0.06701 0.24302 0.03537 1.17442 0.81411 0.75444 0.53465 0.91589 0.75169 0.93535 -0.01457 0.24386 0.14016 1.17442 0.81417 0.75517 0.53474 0.93644 0.75768 0.90901 0.13215 0.24141 -0.01348 0.51658 0.22550 0.51570 0.22861 0.51816 0.24637 0.51921 0.23350 0.51110 0.26908 0.50975 0.26591 0.51430 0.24446 0.51419 0.25452 0.48305 0.16211 0.51594 0.25072 0.51737 0.22816 0.51596 0.25692 0.51606 0.25660 0.51565 0.25331 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 C C C C H H H H H H H H H H H H H H -0.436555 -0.207110 -0.214101 -0.331715 -0.172785 -0.509614 -0.282678 0.501307 -0.214021 -0.439026 -0.421365 -0.221825 -0.249992 -0.241714 0.257924 0.255687 0.235462 0.247289 0.219820 0.224330 0.241242 0.231292 0.354844 0.233344 0.254466 0.227120 0.227334 0.231040 0.00000 1.62351858e-01 6.57587944e-01 2.50906184e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4127 1.6714 0.6377 1.8359 -72.9576 -92.9033 -76.9690 -1.0274 0.8910 -4.1270 7.9857 -11.9600 3.9743 -1.0274 0.8910 -4.1270 28.7894 25.2456 -3.5631 -0.5755 -3.6163 -5.3458 15.1071 0.8828 -0.7238 -0.5310 -2832.1228 -605.5087 -417.3605 22.4802 22.1277 -31.7151 4.5749 0.0113 16.1206 -647.2229 -563.1597 -170.9415 -13.5702 14.6566 6.4186 0 -578.1766101 5.088E-9 6.543E-5 5.9371407,-8.8919487,2.954808,-0.7638195,0.6624066,-3.0683385 C01 [X(C13H14O1)] 0.1623519 0.6575879 0.2509062 @ 0.000039150 -0.000111311 -0.000014933 0.000044973 -0.000055720 -0.000109428 -0.000160734 0.000123413 0.000041549 0.000296699 -0.000069188 0.000032056 -0.000207433 0.000232059 0.000064999 0.000036171 0.000044626 0.000050658 0.000007994 -0.000057418 0.000019314 -0.000138021 0.000047996 -0.000113774 0.000006772 0.000031581 -0.000057726 0.000042316 -0.000014275 0.000048702 0.000097672 -0.000030615 0.000042839 0.000004102 -0.000014164 0.000006043 -0.000055717 -0.000004450 0.000009813 0.000021352 0.000005745 -0.000020849 0.000003307 -0.000010221 0.000036613 0.000034440 -0.000008985 -0.000024803 -0.000079447 -0.000016668 -0.000000258 0.000013429 -0.000076120 -0.000020975 -0.000009634 -0.000022331 -0.000000213 -0.000012487 -0.000010411 -0.000005504 0.000000830 0.000019967 -0.000011478 -0.000006197 0.000006300 0.000003612 0.000035678 -0.000010666 0.000029574 -0.000005939 -0.000005566 -0.000011693 -0.000021965 0.000017130 0.000004115 0.000002206 -0.000006549 -0.000004628 0.000004837 -0.000000098 0.000003931 0.000005646 -0.000004062 0.000002445 172.13849999999996 AuxInfo=1/0/N:14,12,13,9,10,11,7,6,8,3,2,4,5,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:28OCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s1s2s4;s2;s3;s4;s6s7;s8;s8;s10;s11;s12s13;s2;s3;s4;s5;s6;s6;s7;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000144048 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:14,12,13,9,10,11,7,6,8,3,2,4,5,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:28OCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s1s2s4;s2;s3;s4;s6s7;s8;s8;s10;s11;s12s13;s2;s3;s4;s5;s6;s6;s7;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4176.inp" -scrdir="/scratch/" chk=000144048-Freq.chk nprocshared=8 mem=21GB #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 000144048 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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000273 0.000079 0.027329 0.010403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.883375e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 845.8383774665 168 392 168 50 50 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 0 172.13849999999996 AuxInfo=1/0/N:14,12,13,9,10,11,7,6,8,3,2,4,5,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:28OCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s1s2s4;s2;s3;s4;s6s7;s8;s8;s10;s11;s12s13;s2;s3;s4;s5;s6;s6;s7;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.602179 0.000000 3.453828 1.580715 0.000000 2.624118 2.256574 1.582688 0.000000 1.446897 1.571632 2.199106 1.598187 0.000000 3.715729 1.550823 2.528779 3.453803 2.651094 0.000000 4.493214 2.420207 1.516327 2.627516 3.066614 2.406222 0.000000 2.954728 3.266625 2.635194 1.514374 2.617586 4.701910 3.930890 0.000000 4.602596 2.407309 2.392844 3.457530 3.250140 1.526638 1.361483 4.857989 0.000000 3.808965 4.590295 3.872035 2.544010 3.669461 5.952997 4.962093 1.419961 5.967165 0.000000 3.284729 3.456402 3.093420 2.568039 3.248846 4.991788 4.579504 1.424078 5.406807 2.437421 0.000000 4.721434 5.704104 5.045442 3.849460 4.859473 7.156151 6.240293 2.467378 7.265706 1.412064 2.819922 0.000000 4.308714 4.837860 4.475847 3.865977 4.550079 6.378500 5.941339 2.469657 6.813444 2.818073 1.413704 2.441313 0.000000 4.937305 5.812039 5.296500 4.372958 5.225486 7.343820 6.661739 2.859083 7.636036 2.450126 2.451589 1.414363 1.413404 0.000000 2.724473 1.103264 2.289080 2.922482 2.234965 2.238326 3.344982 3.495789 3.326223 4.884348 3.229571 5.794652 4.487092 5.637339 0.000000 4.148454 2.320303 1.105496 2.267958 3.101662 3.304210 2.195598 2.751629 3.167320 3.992714 2.831115 4.960748 4.083907 5.004353 2.602445 0.000000 3.303900 3.100349 2.272261 1.103914 2.267855 3.990659 2.756224 2.153929 3.654797 2.620619 3.459420 4.028737 4.620055 4.852465 3.925672 2.999673 0.000000 2.030922 2.229728 2.825004 2.248236 1.102794 2.694680 3.186922 3.464784 3.120730 4.291901 4.291807 5.566788 5.567192 6.112453 3.074272 3.872258 2.439604 0.000000 4.470586 2.227156 3.209722 4.345895 3.576427 1.108668 3.108227 5.450624 2.183573 6.781508 5.499563 7.901033 6.831579 7.928726 2.457327 3.711964 4.983298 3.744084 0.000000 3.622731 2.213043 3.372648 3.926448 2.776681 1.108785 3.214405 5.207072 2.202025 6.359325 5.594157 7.585797 6.956603 7.850144 2.852875 4.268488 4.347820 2.473706 1.777022 0.000000 5.369325 3.476698 2.299596 3.174752 3.943199 3.459832 1.095574 4.356867 2.183220 5.178253 5.123126 6.441901 6.398941 6.976327 4.371238 2.703768 3.001877 3.993067 4.104411 4.211595 0.000000 5.544733 3.460637 3.446094 4.447476 4.216042 2.308360 2.181194 5.885649 1.095934 6.922100 6.491254 8.252794 7.895603 8.686111 4.345717 4.163454 4.479584 3.890056 2.730871 2.683576 2.615793 0.000000 0.993603 2.896620 3.543969 2.692563 2.007704 4.247042 4.816059 2.510673 5.112162 3.380037 2.520700 4.079169 3.399452 4.092439 2.748831 3.996284 3.519223 2.855928 4.894171 4.349842 5.649585 6.129853 0.000000 4.151249 4.948850 4.166667 2.736669 3.868235 6.143062 4.980817 2.175267 5.978720 1.096836 3.432183 2.175737 3.914900 3.441739 5.443576 4.470680 2.355392 4.224232 7.076159 6.456294 5.065460 6.830621 3.958924 0.000000 3.288522 2.891885 2.784102 2.791769 3.154077 4.377420 4.286013 2.189332 4.951486 3.437922 1.097084 3.916683 2.169485 3.437754 2.413553 2.419598 3.837762 4.249828 4.709352 5.062001 4.967334 6.042173 2.608077 4.347436 0.000000 5.570767 6.692972 5.990214 4.719089 5.739871 8.103654 7.082077 3.455388 8.134518 2.175842 3.915824 1.095919 3.436281 2.179601 6.844376 5.942961 4.704345 6.333789 8.898184 8.484204 7.186633 9.078145 4.992025 2.501318 5.012576 0.000000 4.940041 5.342323 5.121050 4.742824 5.269234 6.850721 6.608068 3.458155 7.404764 3.914072 2.176538 3.436585 1.096019 2.178916 4.787097 4.604042 5.588405 6.334449 7.150559 7.462873 7.117311 8.493417 3.984572 5.010905 2.489714 4.345173 0.000000 5.892627 6.853786 6.361668 5.468478 6.283781 8.394409 7.732286 3.954634 8.714348 3.444005 3.445420 2.182773 2.181919 1.095555 6.604316 6.005332 5.926280 7.170945 8.939250 8.899146 8.022648 9.768038 5.009931 4.347430 4.341225 2.514873 2.514126 0.000000 C13H14O 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 0 172.13849999999996 AuxInfo=1/0/N:14,12,13,9,10,11,7,6,8,3,2,4,5,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:28OCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s1s2s4;s2;s3;s4;s6s7;s8;s8;s10;s11;s12s13;s2;s3;s4;s5;s6;s6;s7;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6578268 0.4078546 0.3888179 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= 6328 NPrTT= 32214 LenC2= 5956 LenP2D= 20588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.39D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.954997878065 -578.027390934828 -0.072393056763 -578.167684244938 -0.140293310110 -578.171769977518 -0.004085732580 -578.176289361388 -0.004519383871 -578.176579117535 -0.000289756147 -578.176604516354 -0.000025398818 -578.176608700252 -0.000004183898 -578.176604516490 0.000004183762 -578.176604730583 -0.000000214093 -578.176604779284 -0.000000048700 -578.176604984044 -0.000000204760 -578.176604987906 -0.000000003862 -578.176604988256 -0.000000000350 -578.176604988317 -0.000000000061 -578.176604988316 0.000000000001 -578.176604988 16 5.751717874376e+02 -3.036248642566e+03 1.037061872673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289536. IVT= 105910 IEndB= 105910 NGot= 2818572288 MDV= 2717696073 LenX= 2717696073 LenY= 2717667408 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= 14196 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= 2818571836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191895. 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= 14196 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= 6.78D-15 1.15D-09 XBig12= 3.05D+02 6.94D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.78D-15 1.15D-09 XBig12= 5.96D+01 1.58D+00. 84 vectors produced by pass 2 Test12= 6.78D-15 1.15D-09 XBig12= 2.22D-01 5.45D-02. 84 vectors produced by pass 3 Test12= 6.78D-15 1.15D-09 XBig12= 4.82D-05 6.68D-04. 51 vectors produced by pass 4 Test12= 6.78D-15 1.15D-09 XBig12= 1.32D-08 1.04D-05. 3 vectors produced by pass 5 Test12= 6.78D-15 1.15D-09 XBig12= 1.52D-12 9.58D-08. 1 vectors produced by pass 6 Test12= 6.78D-15 1.15D-09 XBig12= 1.01D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.970 3.845 104.435 -3.099 14.673 108.422 316.288 18.872 188.630 -9.151 41.242 212.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1046.800S 2017-07-19T05:53:10.000+02:00 -18.75219 -9.94524 -9.92040 -9.91296 -9.91151 -9.91088 -9.91075 -9.90867 -9.90713 -9.90567 -9.90135 -9.89903 -9.89864 -9.89750 -0.92365 -0.79471 -0.77710 -0.71348 -0.67981 -0.67402 -0.64393 -0.59152 -0.57228 -0.55055 -0.52644 -0.50201 -0.47627 -0.46855 -0.44888 -0.43377 -0.41671 -0.40104 -0.38958 -0.37810 -0.37783 -0.36890 -0.34553 -0.33442 -0.32625 -0.32142 -0.31320 -0.30665 -0.30114 -0.29101 -0.27861 -0.25029 -0.23212 -0.22816 -0.20859 -0.20471 -0.04828 -0.04388 -0.01831 0.05568 0.07833 0.08254 0.09143 0.09642 0.10385 0.11019 0.12395 0.12940 0.12985 0.13577 0.13829 0.14433 0.15244 0.15651 0.17047 0.17952 0.19209 0.20695 0.21082 0.22353 0.22629 0.24351 0.24688 0.26144 0.26597 0.27548 0.28025 0.29407 0.29863 0.30979 0.31242 0.31859 0.33174 0.33771 0.34077 0.35578 0.35805 0.36362 0.37062 0.38186 0.38903 0.38937 0.39847 0.40549 0.41100 0.41518 0.41810 0.42823 0.43868 0.45310 0.46224 0.46871 0.46935 0.47694 0.49423 0.50808 0.53493 0.56511 0.56678 0.57327 0.60495 0.61112 0.61770 0.63855 0.64778 0.65664 0.67506 0.68956 0.71564 0.77560 0.80336 0.83422 0.86733 0.90532 0.91270 0.92286 0.94131 0.95098 0.96200 0.97743 1.01456 1.02883 1.04843 1.07178 1.08576 1.09094 1.10960 1.13257 1.14349 1.17074 1.20533 1.22923 1.29110 1.30064 1.31021 1.36667 1.39134 1.49066 1.51558 1.80157 22.30319 22.42842 22.52657 22.53724 22.55176 22.60036 22.61429 22.64714 22.67728 22.68553 22.71115 22.73053 22.77488 41.55627 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 C C C C H H H H H H H H H H H H H H -0.436584 -0.207173 -0.214058 -0.331870 -0.172623 -0.509474 -0.282625 0.501197 -0.214142 -0.439050 -0.421209 -0.221787 -0.250018 -0.241711 0.257918 0.255690 0.235493 0.247263 0.219788 0.224300 0.241212 0.231326 0.354840 0.233371 0.254442 0.227100 0.227344 0.231039 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 O C C C C C C C C C C C C C -0.081744 0.050745 0.041631 -0.096377 0.074640 -0.065386 -0.041414 0.501197 0.017185 -0.205680 -0.166766 0.005314 -0.022674 -0.010672 0.00000 -1.63035563e-01 -5.21958330e-01 4.71965065e-01 1.89969712e+02 3.84518542e+00 1.04435118e+02 -3.09900706e+00 1.46732158e+01 1.08422086e+02 -14.8752 -3.8057 -0.0006 -0.0005 0.0003 7.3654 37.2978 68.1677 82.7580 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 37.2340 68.0868 82.7531 133.7369 217.1141 239.0773 262.5822 299.8910 335.9936 358.7668 405.0668 420.0860 446.3621 537.4350 598.3754 616.6054 693.1886 700.3319 709.8521 748.0511 755.8106 762.4694 808.0629 852.9195 855.9486 871.7972 909.6879 923.2550 939.0634 946.2475 970.9768 976.3964 989.6878 996.2525 1014.7127 1019.2320 1025.5731 1030.7881 1073.4748 1085.2682 1101.0836 1122.1050 1136.6054 1172.6658 1180.3523 1190.9282 1203.3801 1210.3893 1211.3427 1213.5324 1263.7689 1280.3255 1300.4037 1304.0273 1338.0953 1343.3327 1377.9627 1382.8435 1441.1971 1460.1943 1483.9813 1587.5535 1611.4804 1617.9290 2968.8850 3012.0612 3013.5081 3028.7851 3049.0137 3063.1142 3117.2117 3120.3225 3130.5981 3134.5761 3144.7577 3163.5855 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