Gaussian 09 GINC-KIMIK2031 CBGUSER 000278214 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.1171 0 1 AuxInfo=1/0/N:9,8,7,5,10,12,4,6,3,11,2,1/CRV:5.3,6.3,10.3,12.1/rA:28O1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s2;s3;s1s6;s10s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13883.inp" -scrdir="/scratch/" chk=000278214.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278214 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 11 3 4 6 9 5 10 13 7 14 15 8 16 17 11 18 19 8 20 21 22 23 24 25 26 12 27 12 28 1.2137 1.5617 1.5488 1.5444 1.5418 1.5445 1.5079 1.1185 1.5319 1.1062 1.1077 1.5316 1.1064 1.1078 1.513 1.1083 1.1108 1.5329 1.1075 1.1066 1.107 1.1065 1.0942 1.0962 1.0954 1.3367 1.0915 1.4858 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 3 4 4 6 2 2 2 5 5 10 2 2 2 7 7 14 3 3 3 8 8 16 2 2 2 11 11 18 4 4 4 8 8 20 5 5 5 7 7 22 2 2 2 24 24 25 3 3 12 1 1 6 10 10 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 4 6 9 6 9 9 5 10 13 10 13 13 7 14 15 14 15 15 8 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 12 27 27 6 12 12 11 28 28 110.3351 109.8395 109.1311 110.2729 108.0345 109.1891 112.6239 111.3622 107.5568 107.8807 108.1579 109.1735 113.4034 109.5608 109.0941 109.7463 109.1572 105.5792 111.6204 109.6132 109.7828 109.9454 109.7958 105.9237 113.5241 110.5767 109.9894 109.3896 108.145 104.8267 111.0114 110.1336 109.7331 109.9585 110.0472 105.8289 110.7448 110.1134 109.8632 109.9642 110.1012 105.9453 111.9883 111.7269 111.4522 107.2173 107.3278 106.84 123.1522 115.2693 121.5676 121.2368 121.6078 117.1448 122.2999 123.01 114.6893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 6 9 9 9 3 3 3 6 6 6 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 6 6 6 2 2 2 10 10 10 13 13 13 2 2 5 5 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 18 18 19 19 4 4 4 20 20 20 21 21 21 3 3 27 27 1 1 6 6 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 5 10 13 5 10 13 5 10 13 7 14 15 7 14 15 7 14 15 11 18 19 11 18 19 11 18 19 24 25 26 24 25 26 24 25 26 8 16 17 8 16 17 8 16 17 12 27 12 27 12 27 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 1 12 1 12 1 12 5 22 23 5 22 23 5 22 23 11 28 11 28 10 28 10 28 50.4006 171.7447 -68.6753 -71.3723 49.9717 169.5518 168.9572 -69.6987 49.8814 -51.5082 -174.4969 70.377 70.0079 -52.9808 -168.1068 -170.733 66.2783 -48.8477 -51.7712 -175.1504 69.5458 -173.5813 63.0395 -52.2642 67.8638 -55.5154 -170.8191 -60.0538 60.2466 179.696 59.9311 -179.7685 -60.3192 179.8744 -59.8251 59.6242 -54.0413 -176.0991 67.9442 -177.3473 60.595 -55.3618 64.6837 -57.3741 -173.3308 -26.1681 155.0175 97.9023 -80.9121 -144.7838 36.4019 55.5072 -66.5161 177.3705 178.3936 56.3703 -59.7431 -66.3429 171.6338 55.5204 56.7496 -65.0887 178.5922 178.6159 56.7776 -59.5415 -65.2284 172.9333 56.6142 -153.1297 28.0393 -29.1033 152.0657 84.5262 -94.3048 -57.1001 64.8257 -178.803 65.0252 -173.0491 -56.6777 -178.7799 -56.8541 59.5172 1.0123 -179.3211 179.7539 -0.5795 179.6058 -0.0865 -1.5679 178.7398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5460 NPrTT= 27328 LenC2= 5306 LenP2D= 18915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.24D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00463 0.00518 0.00576 0.00634 0.01272 0.01363 0.01782 0.02035 0.02212 0.02863 0.03556 0.03861 0.04049 0.04213 0.04438 0.04631 0.04718 0.04831 0.05152 0.05304 0.05312 0.05434 0.05521 0.05710 0.06117 0.06496 0.07313 0.07950 0.08027 0.08088 0.08203 0.08685 0.08943 0.09488 0.11118 0.12016 0.12343 0.13421 0.14963 0.15778 0.16003 0.16018 0.16024 0.16774 0.18333 0.18816 0.21987 0.24247 0.24771 0.26764 0.26991 0.27130 0.28264 0.28375 0.28815 0.29329 0.30094 0.31593 0.31712 0.31987 0.32573 0.32827 0.32842 0.32888 0.32935 0.32965 0.32969 0.32988 0.33047 0.33280 0.34124 0.34244 0.34394 0.34744 0.34804 0.55180 0.76067 RFO step: Lambda=-2.71072309D-07. 1 2 3 0.00109007 0.00000128 0.00000000 0.00000186 0.00000158 0.00000158 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.39816 2.96277 2.94706 2.94218 2.93513 2.96048 2.86491 2.10101 2.91932 2.09511 2.09911 2.91792 2.09313 2.09382 2.89540 2.08964 2.09698 2.91800 2.09544 2.09191 2.09695 2.09187 2.09106 2.08597 2.09044 2.58352 2.07851 2.80162 2.07215 1.92406 1.90707 1.91729 1.93202 1.87967 1.90348 1.97898 1.95311 1.87896 1.89152 1.86011 1.89744 2.00430 1.89634 1.88717 1.92390 1.89069 1.85537 1.95448 1.90155 1.90691 1.93045 1.91031 1.85749 1.98603 1.93597 1.92720 1.88673 1.86423 1.85782 1.93169 1.92789 1.91089 1.90736 1.92691 1.85779 1.92641 1.91307 1.91526 1.91061 1.93049 1.86705 1.93117 1.95968 1.92518 1.88358 1.88071 1.88088 2.15580 2.04233 2.08416 2.12473 2.11915 2.03880 2.12503 2.12910 2.02905 0.83241 2.97852 -1.22073 -1.29453 0.85157 2.93551 2.90114 -1.23595 0.84800 -0.86613 -3.02942 1.24701 1.24598 -0.91731 -2.92407 -2.95775 1.16215 -0.84461 -0.92541 -3.05726 1.17064 -3.04755 1.10378 -0.95150 1.17061 -0.96125 -3.01653 -1.02854 1.07717 -3.10790 1.06736 -3.11011 -1.01200 -3.11824 -1.01253 1.08558 -0.92367 -3.06480 1.19569 -3.10337 1.03869 -0.98400 1.14042 -1.00071 -3.02341 -0.43368 2.75395 1.76125 -1.33431 -2.50671 0.68092 0.96353 -1.15127 3.09155 3.11213 0.99734 -1.04303 -1.14768 3.02071 0.98034 0.99213 -1.11360 3.12407 3.11676 1.01103 -1.03449 -1.12527 3.05218 1.00667 -2.62892 0.54612 -0.47011 2.70493 1.52304 -1.58510 -0.99974 1.10747 -3.12269 1.12716 -3.04882 -0.99579 -3.11833 -1.01112 1.04191 0.02500 -3.12000 3.11951 -0.02549 3.09868 -0.03970 -0.07625 3.06856 -0.00023 0.00002 0.00000 0.00013 0.00000 0.00003 0.00003 -0.00003 0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00005 0.00003 0.00004 0.00003 0.00010 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00006 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00005 0.00004 0.00004 0.00001 -0.00005 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00004 0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00035 -0.00003 -0.00006 0.00005 -0.00002 -0.00007 -0.00009 0.00005 -0.00006 -0.00002 -0.00004 -0.00007 -0.00002 -0.00003 -0.00017 -0.00005 -0.00001 -0.00008 -0.00002 0.00000 -0.00004 0.00001 -0.00014 -0.00007 -0.00011 -0.00016 -0.00007 -0.00005 -0.00009 0.00002 -0.00005 0.00000 0.00005 -0.00004 0.00002 -0.00002 -0.00002 -0.00001 -0.00006 0.00003 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0.00050 0.00065 0.00058 0.00073 -0.00002 0.00009 -0.00013 0.00000 0.00011 -0.00011 -0.00015 -0.00004 -0.00025 0.00014 -0.00013 0.00026 -0.00001 -0.00035 -0.00010 -0.00051 -0.00025 -0.00006 0.00009 -0.00002 0.00038 -0.00003 0.00016 0.00016 -0.00010 0.00009 0.00008 0.00001 0.00005 0.00004 0.00002 0.00002 -0.00001 0.00001 0.00007 0.00007 0.00005 0.00009 0.00006 0.00015 0.00019 0.00013 0.00016 0.00011 0.00023 0.00011 0.00015 -0.00036 0.00003 0.00008 0.00004 0.00006 0.00002 0.00011 0.00003 -0.00004 -0.00014 0.00000 0.00005 0.00010 -0.00023 0.00013 -0.00006 -0.00001 0.00006 -0.00010 -0.00001 0.00004 0.00003 -0.00003 -0.00026 0.00007 -0.00048 0.00015 0.00030 0.00027 -0.00003 -0.00001 0.00015 0.00005 -0.00003 -0.00014 0.00010 0.00001 0.00000 0.00000 -0.00001 -0.00011 -0.00010 0.00009 -0.00006 0.00002 0.00014 -0.00008 0.00008 -0.00018 0.00009 0.00029 0.00011 -0.00040 0.00000 -0.00019 0.00019 -0.00032 -0.00027 -0.00018 -0.00028 -0.00024 -0.00014 -0.00015 -0.00010 -0.00001 0.00017 -0.00012 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-0.00028 0.00328 0.00328 0.00338 0.00338 0.00400 0.00400 0.00001 0.00020 -0.00016 0.00004 0.00023 -0.00013 -0.00026 -0.00007 -0.00043 0.00067 -0.00008 0.00053 -0.00022 -0.00278 -0.00207 -0.00278 -0.00207 2.39775 2.96282 2.94698 2.94261 2.93508 2.96057 2.86498 2.10095 2.91936 2.09517 2.09908 2.91790 2.09315 2.09382 2.89526 2.08958 2.09699 2.91800 2.09548 2.09196 2.09700 2.09193 2.09107 2.08609 2.09046 2.58352 2.07855 2.80180 2.07217 1.92423 1.90666 1.91733 1.93215 1.87967 1.90356 1.97898 1.95320 1.87899 1.89142 1.85999 1.89754 2.00421 1.89651 1.88711 1.92403 1.89068 1.85521 1.95454 1.90153 1.90695 1.93044 1.91032 1.85740 1.98564 1.93606 1.92647 1.88706 1.86487 1.85795 1.93169 1.92786 1.91115 1.90746 1.92684 1.85753 1.92654 1.91313 1.91536 1.91066 1.93042 1.86676 1.93119 1.95977 1.92529 1.88348 1.88080 1.88064 2.15591 2.04191 2.08446 2.12497 2.11935 2.03836 2.12504 2.12888 2.02926 0.83223 2.97827 -1.22078 -1.29472 0.85131 2.93545 2.90108 -1.23607 0.84807 -0.86615 -3.02967 1.24687 1.24564 -0.91788 -2.92452 -2.95792 1.16174 -0.84490 -0.92722 -3.05930 1.16886 -3.04939 1.10172 -0.95331 1.16864 -0.96343 -3.01846 -1.03030 1.07537 -3.10986 1.06584 -3.11168 -1.01373 -3.11957 -1.01390 1.08405 -0.92325 -3.06440 1.19619 -3.10298 1.03906 -0.98354 1.14079 -1.00036 -3.02295 -0.43293 2.75483 1.76199 -1.33344 -2.50611 0.68164 0.96357 -1.15134 3.09166 3.11243 0.99752 -1.04266 -1.14750 3.02078 0.98060 0.99188 -1.11403 3.12389 3.11652 1.01061 -1.03465 -1.12562 3.05165 1.00639 -2.62564 0.54940 -0.46673 2.70830 1.52704 -1.58111 -0.99972 1.10767 -3.12285 1.12720 -3.04859 -0.99592 -3.11859 -1.01119 1.04148 0.02567 -3.12008 3.12004 -0.02571 3.09589 -0.04177 -0.07903 3.06649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000027 0.007674 0.001090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.960381e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 11 3 4 6 9 5 10 13 7 14 15 8 16 17 11 18 19 8 20 21 22 23 24 25 26 12 27 12 28 1.2691 1.5678 1.5595 1.5569 1.5532 1.5666 1.516 1.1118 1.5448 1.1087 1.1108 1.5441 1.1076 1.108 1.5322 1.1058 1.1097 1.5441 1.1089 1.107 1.1097 1.107 1.1065 1.1038 1.1062 1.3671 1.0999 1.4826 1.0965 -DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 3 4 4 6 2 2 2 5 5 10 2 2 2 7 7 14 3 3 3 8 8 16 2 2 2 11 11 18 4 4 4 8 8 20 5 5 5 7 7 22 2 2 2 24 24 25 3 3 12 1 1 6 10 10 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 4 6 9 6 9 9 5 10 13 10 13 13 7 14 15 14 15 15 8 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 12 27 27 6 12 12 11 28 28 110.2405 109.267 109.8527 110.6968 107.6974 109.0616 113.3875 111.9049 107.6567 108.3759 106.5762 108.7152 114.8382 108.6522 108.1267 110.2314 108.3285 106.3047 111.9837 108.9508 109.2577 110.6065 109.4527 106.4264 113.7913 110.9227 110.4204 108.1016 106.8124 106.4455 110.6777 110.46 109.486 109.2837 110.4039 106.4437 110.375 109.6111 109.7363 109.4701 110.6087 106.9739 110.6481 112.2812 110.3046 107.9209 107.7565 107.7664 123.5182 117.0166 119.4134 121.7383 121.4183 116.8149 121.7555 121.9885 116.2558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 4 6 6 6 9 9 9 3 3 3 6 6 6 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 6 6 6 2 2 2 10 10 10 13 13 13 2 2 5 5 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 18 18 19 19 4 4 4 20 20 20 21 21 21 3 3 27 27 1 1 6 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 5 10 13 5 10 13 5 10 13 7 14 15 7 14 15 7 14 15 11 18 19 11 18 19 11 18 19 24 25 26 24 25 26 24 25 26 8 16 17 8 16 17 8 16 17 12 27 12 27 12 27 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 1 12 1 12 1 12 5 22 23 5 22 23 5 22 23 11 28 11 28 10 28 10 47.6938 170.6564 -69.9425 -74.1714 48.7913 168.1924 166.2228 -70.8145 48.5866 -49.6255 -173.5728 71.4483 71.3891 -52.5581 -167.537 -169.4665 66.5863 -48.3926 -53.022 -175.1683 67.073 -174.6117 63.2421 -54.5167 67.0708 -55.0754 -172.8342 -58.9309 61.7173 -178.0698 61.1555 -178.1963 -57.9835 -178.662 -58.0138 62.1991 -52.9224 -175.6001 68.5082 -177.8097 59.5126 -56.3792 65.341 -57.3367 -173.2284 -24.8481 157.7898 100.9121 -76.45 -143.6242 39.0137 55.2062 -65.9628 177.1327 178.3121 57.1431 -59.7614 -65.7571 173.0739 56.1694 56.8448 -63.8048 178.996 178.5771 57.9275 -59.2716 -64.4735 174.8769 57.6777 -150.6262 31.2902 -26.9355 154.9809 87.2638 -90.8198 -57.2807 63.4532 -178.9168 64.5817 -174.6844 -57.0545 -178.6669 -57.933 59.6969 1.4323 -178.7627 178.7346 -1.4605 177.5411 -2.2745 -4.3688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 148.1171 AuxInfo=1/0/N:9,8,7,5,10,12,4,6,3,11,2,1/CRV:5.3,6.3,10.3,12.1/rA:28O1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s2;s3;s1s6;s10s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.648971 0.000000 4.168966 1.561705 0.000000 4.894685 1.548842 2.553228 0.000000 4.840994 2.584558 1.544454 2.959746 0.000000 2.380467 1.544446 2.541931 2.538093 3.162623 0.000000 5.459361 2.574934 2.974583 1.531852 2.521657 3.151481 0.000000 5.847149 3.006070 2.544463 2.525908 1.531601 3.764117 1.532892 0.000000 3.996133 1.541816 2.528711 2.500945 3.913078 2.515528 3.890405 4.344436 0.000000 3.567150 2.535384 1.507872 3.890516 2.467608 2.898659 4.333989 3.844834 3.085332 0.000000 1.213700 2.557279 2.955310 3.905143 3.704095 1.512962 4.480309 4.744688 3.093863 2.473236 0.000000 2.360322 2.886058 2.502943 4.372604 3.350474 2.558924 4.885106 4.694287 3.321867 1.336651 1.485850 0.000000 5.127207 2.177992 1.118455 2.839105 2.170927 3.488096 3.389170 2.810896 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4.581245 4.848924 5.140945 6.061695 1.787388 1.785328 0.000000 4.532497 3.532469 2.241225 4.787573 2.964071 4.000454 5.149170 4.387366 3.966501 1.099899 3.485000 2.134435 2.468580 5.671189 5.014640 2.758583 3.289903 5.013150 4.333120 5.403050 6.170326 4.575564 5.086697 4.152566 3.596727 5.021703 0.000000 2.631375 4.007432 3.545452 5.514068 4.349339 3.548030 6.035254 5.779268 4.295761 2.158647 2.199699 1.096534 4.256400 6.040097 6.085968 4.561530 4.081580 4.317589 3.977765 5.899762 7.134594 6.296033 6.456038 4.986864 3.575669 5.029253 2.488468 0.000000 1.5144364 0.7418721 0.6655470 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= 151 151 151 151 152 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 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= 5460 NPrTT= 27328 LenC2= 5293 LenP2D= 18839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.34D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 152 152 152 152 152 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.002351643841 -503.108072279167 -0.105720635325 -503.231646317648 -0.123574038482 -501.204387897820 2.027258419828 -503.038172204732 -1.833784306912 -503.281389908732 -0.243217704000 -503.294981507665 -0.013591598934 -503.295281153760 -0.000299646095 -503.295387689596 -0.000106535835 -503.295389886228 -0.000002196632 -503.295842253849 -0.000452367621 -503.295843082199 -0.000000828350 -503.295843074812 0.000000007387 -503.295843119018 -0.000000044206 -503.295843126136 -0.000000007117 -503.295843127135 -0.000000000999 -503.295843127246 -0.000000000111 -503.295843127260 -0.000000000015 -503.295843127 18 5.011422739603e+02 -2.657888919740e+03 9.096225241636e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50264443e+00 4.81083771e-01 6.40298891e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.068613328 -0.024317329 -0.035072284 0.003325087 -0.003256458 0.004946081 -0.000521498 -0.003939266 0.004283033 0.000980778 -0.002938303 0.000894138 0.003925919 0.007127773 -0.002727687 0.010998553 -0.004831254 -0.003639955 0.006301312 -0.003816807 -0.003592325 0.006635217 0.002955790 -0.004472826 -0.004936601 0.000135778 -0.000065189 0.022322138 0.007358295 0.015400090 0.053241467 0.022339271 0.029805549 -0.021731227 -0.007441585 -0.011907253 -0.001371532 0.000300993 -0.004383634 -0.001906675 -0.001615322 -0.000207642 0.000833818 0.001447117 0.001644131 -0.000667334 0.001220611 0.000579824 -0.000182207 -0.000571000 0.000194297 -0.002018219 0.001535692 0.001215943 -0.002010513 0.001742794 0.000532261 -0.000136364 0.001048227 -0.000842135 0.000520313 -0.000506069 -0.000014501 -0.000208644 -0.000732386 0.002279782 0.000020073 0.000650742 -0.000853549 0.006173748 0.001849863 0.005134093 -0.004879229 0.002184621 0.001428380 0.000173921 -0.007055378 -0.002412250 -0.002879066 0.005686994 0.001512544 -0.003389907 0.003436598 0.000341085 0.068613328 0.012429386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -503.302950878497 -503.302978743961 -0.000027865464 -503.302967665655 0.000011078307 -503.302981318882 -0.000013653227 -503.302981637966 -0.000000319085 -503.302981710100 -0.000000072134 -503.302981714618 -0.000000004518 -503.302981714652 -0.000000000035 -503.302981714642 0.000000000011 -503.302981715 9 5.006132873991e+02 -2.640496338377e+03 9.012529246546e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 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 -18.743331 -9.979280 -9.927816 -9.921616 -9.917492 -9.909306 -9.904148 -9.898971 -9.898766 -9.896401 -9.895884 -9.883645 -0.935093 -0.786223 -0.727719 -0.709478 -0.670178 -0.648480 -0.615462 -0.568233 -0.541393 -0.529425 -0.495827 -0.455207 -0.433417 -0.413016 -0.411938 -0.401371 -0.389997 -0.379997 -0.376399 -0.357366 -0.349317 -0.333308 -0.327849 -0.325679 -0.317633 -0.308289 -0.304111 -0.296823 -0.276433 -0.268964 -0.262207 -0.235476 -0.189547 -0.090673 0.015732 0.075348 0.083248 0.092250 0.096281 0.107774 0.115919 0.119171 0.122159 0.131321 0.134027 0.149949 0.155156 0.161364 0.166650 0.172287 0.174038 0.186310 0.187117 0.195989 0.200454 0.208285 0.210639 0.220920 0.223142 0.233677 0.248002 0.252011 0.268445 0.273307 0.276659 0.296384 0.321605 0.324994 0.334766 0.344138 0.356841 0.367277 0.372029 0.372387 0.389161 0.393947 0.407930 0.418705 0.426009 0.436017 0.440601 0.459388 0.474616 0.483695 0.491837 0.523163 0.524678 0.538597 0.546100 0.564548 0.570617 0.618626 0.642487 0.664177 0.680427 0.753169 0.765268 0.788125 0.811989 0.818766 0.848226 0.868845 0.904387 0.909725 0.952856 0.969125 0.982995 1.003528 1.025233 1.049462 1.056884 1.084852 1.096438 1.111460 1.146754 1.155830 1.162017 1.181052 1.188568 1.199385 1.232604 1.306410 1.325055 1.393477 1.415551 1.453334 1.457503 1.694504 22.372517 22.505221 22.532403 22.585153 22.609519 22.662325 22.664454 22.676314 22.681518 22.687574 22.722608 41.562339 29.117209 15.956811 15.955443 15.960189 15.957528 15.954147 15.957673 15.954851 15.958169 15.958088 15.957163 15.955929 2.623438 1.336419 1.452189 1.411306 1.527391 1.483903 1.396824 1.441024 1.356471 1.440872 1.298474 1.070063 1.061779 1.389375 1.109839 1.073584 1.065592 1.084370 1.112775 1.420980 1.741190 1.391362 1.177624 1.319430 1.219194 1.220658 1.264886 1.292441 1.296637 1.440489 1.375254 1.443418 2.324193 1.781866 1.693521 1.130308 1.058764 1.027113 1.120698 1.127613 1.171628 1.210201 1.313116 1.174054 1.095184 1.090647 1.197525 1.219764 1.224684 1.151658 1.195491 1.324761 1.370008 1.216000 1.457639 1.443922 1.406920 1.149234 1.370334 1.423328 1.350259 1.554413 1.549249 1.456618 1.256994 1.415135 1.799481 1.547299 1.858001 1.703995 1.506929 1.658671 1.859038 2.262370 1.550243 1.771555 1.839022 2.279235 1.898554 2.042634 2.417693 2.483648 2.296869 2.110794 2.065790 2.260518 2.502729 1.990302 2.106421 2.176683 1.991610 2.211562 2.413640 1.902108 2.166093 1.876222 2.009988 2.303503 2.417539 2.624681 2.894515 2.531004 2.921162 3.034003 2.896899 2.989464 3.136662 3.044728 3.088721 3.042156 2.964869 2.666133 2.658861 2.654403 2.713791 2.723008 2.692878 2.740590 2.707965 2.706871 2.722503 2.753842 2.826868 2.718334 2.855362 3.011430 3.012257 5.191924 57.414917 57.416468 57.395807 57.408392 57.411556 57.402465 57.370025 57.391122 57.398724 57.388852 57.386707 105.843191 5.006132873991D+02 PT940.200S 2018-03-25T16:50:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.180127 0.347759 -0.157902 -0.475855 -0.460260 -0.603244 -0.425218 -0.394907 -0.777906 -0.155807 0.110527 -0.341216 0.210202 0.205034 0.207136 0.209212 0.226885 0.245978 0.241714 0.207720 0.205133 0.193794 0.210040 0.214484 0.235562 0.220730 0.229731 0.250799 0.00000 -9.90931 -9.90415 -9.89897 -9.89877 -9.89640 -9.89588 -9.88364 -0.93509 -0.78622 -0.72772 -0.70948 -0.67018 -0.64848 -0.61546 -0.56823 -0.54139 -0.52943 -0.49583 -0.45521 -0.43342 -0.41302 -0.41194 -0.40137 -0.39000 -0.38000 -0.37640 -0.35737 -0.34932 -0.33331 -0.32785 -0.32568 -0.31763 -0.30829 -0.30411 -0.29682 -0.27643 -0.26896 -0.26221 -0.23548 -0.18955 -0.09067 0.01573 0.07535 0.08325 0.09225 0.09628 0.10777 0.11592 0.11917 0.12216 0.13132 0.13403 0.14995 0.15516 0.16136 0.16665 0.17229 0.17404 0.18631 0.18712 0.19599 0.20045 0.20828 0.21064 0.22092 0.22314 0.23368 0.24800 0.25201 0.26845 0.27331 0.27666 0.29638 0.32161 0.32499 0.33477 0.34414 0.35684 0.36728 0.37203 0.37239 0.38916 0.39395 0.40793 0.41870 0.42601 0.43602 0.44060 0.45939 0.47462 0.48369 0.49184 0.52316 0.52468 0.53860 0.54610 0.56455 0.57062 0.61863 0.64249 0.66418 0.68043 0.75317 0.76527 0.78813 0.81199 0.81877 0.84823 0.86885 0.90439 0.90972 0.95286 0.96912 0.98300 1.00353 1.02523 1.04946 1.05688 1.08485 1.09644 1.11146 1.14675 1.15583 1.16202 1.18105 1.18857 1.19938 1.23260 1.30641 1.32505 1.39348 1.41555 1.45333 1.45750 1.69450 22.37252 22.50522 22.53240 22.58515 22.60952 22.66233 22.66445 22.67631 22.68152 22.68757 22.72261 41.56234 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 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-1.37237 -0.13755 -0.30472 -0.09326 1.06555 -0.42800 -0.55723 -1.18357 -0.44704 0.27599 -0.35102 -0.04699 -0.38620 1.18920 0.92165 0.12945 0.93829 1.73027 -0.78442 1.53501 -1.08083 -1.38016 1.02883 -0.75991 -1.12155 -0.36161 0.62689 0.07343 -0.16069 -0.01987 -1.23442 0.41465 0.44686 0.06925 -0.71960 -1.61216 -0.54091 0.67980 0.71654 0.63644 -0.82618 0.29307 1.19293 0.93778 0.26326 -2.16670 0.06219 -1.68674 2.42881 -1.07344 0.40082 -0.92562 1.65307 -0.12479 -0.16234 -0.07297 -0.03476 -0.06255 -0.05001 -0.03850 0.02280 0.04304 0.00184 -0.03686 0.06637 -0.01738 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13255 0.85913 0.97757 0.86589 1.12175 1.22520 1.01241 0.27532 0.40373 0.34721 1.17439 0.81401 0.72146 0.51628 0.85948 0.84795 0.85287 -0.00248 -0.02541 -0.08401 1.17432 0.81403 0.72094 0.63539 0.86689 0.86623 0.89204 0.04230 0.00546 0.13400 1.17431 0.81415 0.72113 0.65906 0.86627 0.89588 0.89137 0.09968 0.18546 0.15206 1.17432 0.81417 0.72290 0.64477 0.86406 0.89928 0.88479 0.09649 0.17419 0.17528 1.17426 0.81406 0.72254 0.67272 0.87213 0.91666 0.89346 0.11909 0.25413 0.15357 1.17429 0.81424 0.72184 0.63245 0.90374 0.86480 0.88964 0.17666 0.07675 0.16497 1.17430 0.81424 0.72332 0.63004 0.87265 0.86688 0.91511 0.12345 0.08095 0.18877 1.17425 0.81424 0.72250 0.72713 0.92073 0.90927 0.87761 0.22454 0.21750 0.16782 1.17453 0.81396 0.76213 0.53508 0.90482 0.88508 0.76249 -0.02169 0.15376 0.18938 1.17466 0.81388 0.79348 0.36339 0.87069 0.85368 0.72748 0.05539 0.07485 0.14225 1.17442 0.81404 0.75366 0.54752 0.93531 0.86867 0.80535 0.10164 0.12969 0.19344 0.51337 0.27972 0.51375 0.28315 0.51311 0.28586 0.51466 0.27844 0.51428 0.26315 0.50876 0.24719 0.50811 0.25182 0.51489 0.27859 0.51433 0.28104 0.51320 0.29663 0.51451 0.27531 0.51154 0.28060 0.51114 0.25401 0.51040 0.27360 0.51511 0.26256 0.51033 0.23996 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 H H H H H H H H H H H H H H H H -0.220767 0.325478 -0.151593 -0.459376 -0.450243 -0.592630 -0.419382 -0.389723 -0.755585 -0.159541 0.130259 -0.323751 0.206908 0.203094 0.201028 0.206899 0.222573 0.244041 0.240071 0.206520 0.204629 0.190169 0.210178 0.207861 0.234847 0.215997 0.222326 0.249712 0.00000 1.64009194e+00 5.65681928e-01 6.32156377e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1687 1.4378 1.6068 4.6933 -85.6269 -70.2771 -73.9335 -4.3287 -5.4187 0.3868 -9.0144 6.3354 2.6790 -4.3287 -5.4187 0.3868 31.5907 8.6054 -5.4819 -7.3005 18.9500 18.5457 3.4332 5.6686 2.8623 3.1786 -1682.6276 -649.5376 -451.8855 -62.2821 -50.6141 -6.6078 22.2863 18.7503 6.7301 -365.7949 -351.5391 -189.6144 -11.9422 -2.4568 -4.6333 0 -503.3029817 5.868E-9 6.133E-5 -6.701998,4.7102184,1.9917796,-3.2182816,-4.0286586,0.2875825 C01 [X(C11H16O1)] 1.6400919 0.5656819 0.6321564 @ 0.000178740 0.000102797 0.000129166 0.000126256 -0.000030333 0.000099843 0.000001491 0.000012855 0.000032178 -0.000044191 -0.000001104 0.000002000 0.000032822 -0.000003525 0.000000756 -0.000150671 0.000040870 -0.000135173 0.000001386 0.000008604 0.000026051 -0.000048403 -0.000026421 -0.000005940 0.000048813 0.000006306 -0.000049582 -0.000054452 0.000017952 0.000034116 -0.000276049 -0.000213280 -0.000112237 0.000044578 0.000059304 -0.000025967 0.000004830 -0.000011974 -0.000024774 -0.000008031 -0.000033089 -0.000001095 -0.000013728 -0.000017854 -0.000008864 0.000014193 0.000006933 0.000007855 0.000008161 0.000015008 0.000005753 0.000004015 0.000023601 -0.000020071 0.000067058 0.000024927 0.000036622 -0.000000914 -0.000017994 -0.000024769 0.000008754 -0.000011374 -0.000039266 0.000032244 -0.000006177 0.000006536 0.000035228 -0.000006414 -0.000003520 0.000012009 0.000000049 0.000015686 -0.000049663 0.000008349 0.000023030 -0.000038471 -0.000023120 -0.000011019 0.000060312 0.000022040 0.000032250 0.000003684 0.000053066 0.000010435 148.1171 AuxInfo=1/0/N:9,8,7,5,10,12,4,6,3,11,2,1/CRV:5.3,6.3,10.3,12.1/rA:28O1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s2;s3;s1s6;s10s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000278214 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:9,8,7,5,10,12,4,6,3,11,2,1/CRV:5.3,6.3,10.3,12.1/rA:28O1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s2;s3;s1s6;s10s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14353.inp" -scrdir="/scratch/" chk=000278214-Freq.chk nprocshared=4 mem=7GB #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 000278214 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000072 0.024141 0.005836 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.637129e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 735.3271407855 152 352 152 45 45 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 0 148.1171 AuxInfo=1/0/N:9,8,7,5,10,12,4,6,3,11,2,1/CRV:5.3,6.3,10.3,12.1/rA:28O1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s2;s3;s1s6;s10s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.724355 0.000000 4.253471 1.567828 0.000000 4.983564 1.559517 2.565535 0.000000 5.009473 2.619604 1.566617 2.970676 0.000000 2.450257 1.556933 2.548145 2.563669 3.222323 0.000000 5.617251 2.615842 3.004110 1.544839 2.535521 3.223943 0.000000 6.026651 3.048386 2.578684 2.540778 1.544099 3.842628 1.544141 0.000000 4.041806 1.553204 2.554310 2.513407 3.957924 2.532982 3.926768 4.380037 0.000000 3.638688 2.555379 1.516044 3.914822 2.500030 2.902092 4.374136 3.887805 3.137269 0.000000 1.269053 2.587716 2.984728 3.949495 3.805955 1.532180 4.579543 4.857744 3.116345 2.490075 0.000000 2.402078 2.926120 2.540961 4.419919 3.434459 2.568065 4.964153 4.785942 3.382028 1.367137 1.482552 0.000000 5.187919 2.179821 1.111805 2.859386 2.164306 3.490176 3.413287 2.823665 2.669495 2.148526 3.936902 3.353446 0.000000 5.029469 2.183400 3.517501 1.108686 3.973839 2.727176 2.190955 3.505972 2.784222 4.714937 4.201861 4.973628 3.868454 0.000000 5.832752 2.178047 2.877590 1.110803 3.399445 3.502448 2.167870 2.810451 2.623136 4.299174 4.752025 5.013247 2.725930 1.776108 0.000000 5.710684 3.559510 2.192762 3.976643 1.107635 4.197368 3.504187 2.194303 4.726453 2.723698 4.522774 3.822808 2.461984 5.023499 4.228307 0.000000 4.492288 2.930346 2.197036 3.387123 1.108003 2.958427 2.808812 2.179781 4.385481 2.702887 3.422277 3.236321 3.082599 4.209798 4.082002 1.774437 0.000000 2.591415 2.208266 3.521435 2.846625 4.227994 1.105790 3.676184 4.612529 2.744605 3.915407 2.150158 3.442459 4.343156 2.557086 3.778089 5.247302 3.969118 0.000000 2.921943 2.204774 2.851573 2.770358 2.943386 1.109677 2.859338 3.462072 3.503609 3.297641 2.136001 3.046214 3.885684 2.985628 3.827043 3.943460 2.383315 1.774521 0.000000 5.185507 2.929126 3.411643 2.194006 2.807581 2.962428 1.108857 2.178266 4.359094 4.545148 4.294912 4.877850 4.089795 2.520302 3.093953 3.819492 2.625637 3.354702 2.276112 0.000000 6.612773 3.555694 4.012244 2.180107 3.501995 4.200639 1.106990 2.191274 4.683208 5.436789 5.622731 6.057952 4.246270 2.521176 2.469553 4.356307 3.819189 4.478204 3.836217 1.774805 0.000000 6.747388 3.415553 2.850845 2.807323 2.183058 4.533402 2.181274 1.109657 4.464969 4.232004 5.525281 5.311883 2.643955 3.821311 2.620590 2.517131 3.095677 5.266342 4.356738 3.093525 2.511609 0.000000 6.714576 4.067872 3.534778 3.507687 2.182665 4.641505 2.193867 1.106967 5.460151 4.678736 5.607334 5.528645 3.820161 4.357178 3.815617 2.526312 2.498604 5.402764 4.046882 2.505861 2.538948 1.781550 0.000000 5.094153 2.202040 2.792942 2.763941 4.171979 3.506566 4.154080 4.431320 1.106540 3.542493 4.106414 4.104930 2.444281 3.183108 2.406269 4.801096 4.834269 3.780323 4.368212 4.820785 4.775752 4.237086 5.538275 0.000000 3.583623 2.220594 2.839258 3.502319 4.357438 2.787074 4.801669 5.086468 1.103849 2.849460 2.781680 2.849070 3.016483 3.787496 3.676536 4.996308 4.688221 3.062557 3.839617 5.120598 5.654494 5.218477 6.138391 1.787346 0.000000 4.215425 2.197408 3.522432 2.731841 4.787930 2.792564 4.237517 5.011724 1.106215 4.130463 3.533354 4.152305 3.699579 2.543219 2.895971 5.659353 5.109312 2.546121 3.773243 4.581246 4.848923 5.140944 6.061695 1.787388 1.785328 0.000000 4.532498 3.532469 2.241224 4.787572 2.964070 4.000454 5.149170 4.387366 3.966501 1.099900 3.485000 2.134435 2.468580 5.671189 5.014640 2.758582 3.289903 5.013150 4.333121 5.403050 6.170326 4.575563 5.086697 4.152566 3.596727 5.021703 0.000000 2.631376 4.007432 3.545453 5.514068 4.349339 3.548031 6.035254 5.779268 4.295762 2.158647 2.199699 1.096534 4.256401 6.040098 6.085968 4.561530 4.081580 4.317590 3.977766 5.899763 7.134594 6.296034 6.456038 4.986864 3.575669 5.029254 2.488469 0.000000 C11H16O 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 0 148.1171 AuxInfo=1/0/N:9,8,7,5,10,12,4,6,3,11,2,1/CRV:5.3,6.3,10.3,12.1/rA:28O1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s2;s3;s1s6;s10s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5144364 0.7418721 0.6655470 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= 5460 NPrTT= 27328 LenC2= 5293 LenP2D= 18839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.34D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 152 152 152 152 152 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.019686095150 -503.118137975623 -0.098451880473 -503.196461735598 -0.078323759975 -500.943814307381 2.252647428217 -503.024839548493 -2.081025241112 -503.291394177016 -0.266554628523 -503.301378188862 -0.009984011845 -503.302162058769 -0.000783869907 -503.302447997871 -0.000285939102 -503.302450592614 -0.000002594744 -503.303033039063 -0.000582446449 -503.303034415402 -0.000001376339 -503.303034151171 0.000000264231 -503.303034485783 -0.000000334612 -503.303034504685 -0.000000018902 -503.303034506247 -0.000000001563 -503.303034506273 -0.000000000026 -503.303034506310 -0.000000000037 -503.303034506297 0.000000000013 -503.303034506 19 5.006130390363e+02 -2.640496184868e+03 9.012529705397e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409892. 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= 11628 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= 5.53D-15 1.15D-09 XBig12= 2.20D+02 1.05D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 7.81D+01 1.62D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 2.03D-01 5.07D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 9.51D-05 9.16D-04. 38 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 6.90D-09 7.32D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 9.71D-13 8.20D-08. 1 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 5.01D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 378 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.813 4.593 108.098 6.380 7.155 97.543 245.969 31.125 183.902 42.048 29.990 180.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1329.200S 2018-03-25T16:55:57.000+02:00 -18.74333 -9.97928 -9.92782 -9.92162 -9.91749 -9.90930 -9.90414 -9.89897 -9.89877 -9.89641 -9.89589 -9.88365 -0.93509 -0.78623 -0.72772 -0.70947 -0.67018 -0.64848 -0.61546 -0.56823 -0.54139 -0.52942 -0.49583 -0.45521 -0.43342 -0.41302 -0.41194 -0.40137 -0.39000 -0.37999 -0.37640 -0.35737 -0.34932 -0.33331 -0.32785 -0.32568 -0.31763 -0.30829 -0.30411 -0.29682 -0.27643 -0.26896 -0.26221 -0.23547 -0.18955 -0.09067 0.01573 0.07534 0.08325 0.09225 0.09628 0.10777 0.11592 0.11917 0.12215 0.13132 0.13402 0.14995 0.15516 0.16136 0.16665 0.17228 0.17404 0.18631 0.18712 0.19599 0.20045 0.20829 0.21064 0.22092 0.22314 0.23368 0.24800 0.25201 0.26845 0.27331 0.27666 0.29639 0.32162 0.32499 0.33476 0.34413 0.35684 0.36727 0.37204 0.37239 0.38916 0.39395 0.40793 0.41871 0.42600 0.43601 0.44060 0.45939 0.47459 0.48368 0.49184 0.52316 0.52467 0.53858 0.54608 0.56454 0.57062 0.61863 0.64248 0.66417 0.68040 0.75316 0.76528 0.78812 0.81198 0.81876 0.84822 0.86884 0.90438 0.90973 0.95285 0.96912 0.98300 1.00353 1.02523 1.04946 1.05688 1.08485 1.09643 1.11146 1.14675 1.15583 1.16202 1.18105 1.18857 1.19939 1.23261 1.30641 1.32506 1.39347 1.41555 1.45333 1.45752 1.69450 22.37251 22.50522 22.53240 22.58515 22.60952 22.66232 22.66445 22.67631 22.68152 22.68757 22.72261 41.56234 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 H H H H H H H H H H H H H H H H -0.220765 0.325245 -0.151537 -0.459270 -0.450263 -0.592561 -0.419625 -0.389614 -0.755596 -0.159510 0.130271 -0.323810 0.206917 0.203096 0.201041 0.206889 0.222577 0.244036 0.240091 0.206592 0.204658 0.190164 0.210182 0.207874 0.234866 0.216011 0.222310 0.249730 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.220765 0.325245 0.055380 -0.055133 -0.020798 -0.108433 -0.008375 0.010732 -0.096845 0.062799 0.130271 -0.074080 0.00000 1.63958731e+00 5.05233793e-01 6.82600053e-01 1.35813046e+02 4.59319114e+00 1.08098189e+02 6.38048756e+00 7.15515968e+00 9.75433343e+01 -19.4113 -0.0006 0.0006 0.0007 3.8800 26.9465 70.3543 138.9803 161.8385 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 70.3196 138.9491 161.8311 197.8891 217.5502 261.6393 282.6463 316.2842 348.4716 387.3587 406.0949 432.4813 466.0109 484.7810 500.4159 538.1669 605.6337 649.5431 752.3636 771.7425 807.6417 840.4898 852.7776 858.4281 907.2860 913.9557 940.3816 952.2222 988.1922 995.8879 1006.3886 1029.3411 1054.2312 1082.4772 1098.2444 1121.4898 1137.0500 1148.7727 1181.3205 1204.5940 1228.2362 1257.2554 1262.5008 1265.2693 1284.1948 1298.5130 1320.7186 1331.2550 1336.8547 1345.4917 1351.4835 1374.8158 1389.4874 1434.7321 1456.4732 1465.6947 1466.7927 1474.1267 1479.3625 1481.2282 1582.5541 1625.1630 2951.3959 2955.6119 2968.4367 2972.8038 2974.3006 2975.6066 2978.6739 3015.3068 3029.3580 3032.2761 3043.6083 3048.5599 3063.5997 3081.6279 3095.0546 3146.8224 5.0805 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