Gaussian 09 GINC-KIMIK2073 CBGUSER 000182313 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,14,13,12,9,11,7,10,8,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28OOCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s7;s5;s8;s6s10;s6s9;s8;s10;s13;s14s15;s3;s5;s7;s9;s11;s12;s13;s14;s1;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16206.inp" -scrdir="/scratch/" chk=000182313.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182313 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 16 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 3 25 5 26 4 5 17 6 7 9 18 11 12 8 19 10 13 12 20 11 14 21 22 15 23 16 24 16 27 28 1.4266 0.9948 1.4381 0.9844 1.5145 1.555 1.1176 1.4383 1.3716 1.5036 1.115 1.3775 1.471 1.4304 1.0938 1.4195 1.4308 1.3397 1.0879 1.43 1.4314 1.0895 1.0919 1.3726 1.0895 1.3725 1.0889 1.4258 1.0891 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 1 1 1 4 4 5 3 3 6 2 2 2 3 3 9 4 4 11 4 4 8 7 7 10 5 5 12 8 8 11 6 6 10 6 6 9 8 8 15 10 10 16 13 13 16 14 14 15 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 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 15 15 15 16 16 16 25 26 4 5 17 5 17 17 6 7 7 3 9 18 9 18 18 11 12 12 8 19 19 10 13 13 12 20 20 11 14 14 10 21 21 9 22 22 15 23 23 16 24 24 16 27 27 15 28 28 109.7229 110.3701 111.0991 108.7119 103.2855 112.463 109.712 111.1947 118.6332 120.8688 120.4591 107.5973 110.8568 102.1904 112.0255 110.5425 113.0754 119.7627 118.892 121.3348 120.5818 119.9994 119.4187 119.1871 121.5666 119.2458 121.5186 115.7562 122.7013 119.3276 119.1605 121.5116 120.6748 120.8839 118.4404 121.8643 116.4788 121.6552 120.3716 118.6419 120.9864 120.3731 118.7211 120.9058 120.4045 120.8842 118.7113 120.4443 120.8763 118.6794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 26 26 26 1 1 5 5 17 17 1 1 1 4 4 4 17 17 17 3 3 7 7 3 3 6 6 2 2 3 3 18 18 4 4 12 12 4 4 11 11 4 4 19 19 7 7 13 13 7 7 10 10 5 5 20 20 8 8 14 14 8 8 11 11 8 8 23 23 10 10 24 24 13 13 27 27 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 5 17 3 9 18 6 7 6 7 6 7 2 9 18 2 9 18 2 9 18 11 12 11 12 8 19 8 19 12 20 12 20 12 20 10 21 10 21 9 22 9 22 10 13 10 13 11 14 11 14 15 23 15 23 6 22 6 22 6 21 6 21 16 24 16 24 16 27 16 27 15 28 15 28 14 28 14 28 82.7919 -41.4779 -159.6544 76.9578 -45.8523 -166.61 -154.5431 27.716 -32.4276 149.8315 91.8852 -85.8557 44.8998 166.988 -65.9196 -78.5579 43.5303 170.6228 157.9522 -79.9596 47.1329 -176.924 4.2382 0.8265 -178.0113 177.5012 -2.5925 -0.1985 179.7078 91.036 -87.2337 -29.1709 152.5593 -154.8888 26.8415 -0.7384 179.6156 178.0703 -1.5758 13.5749 -166.8934 -165.2439 14.2878 -0.5006 179.7567 179.5926 -0.1502 0.5823 -179.5947 -179.669 0.1541 179.6413 -0.3085 -0.1012 179.9489 0.2842 -179.2234 178.4322 -1.0754 0.0393 179.6939 -179.7794 -0.1249 -0.1057 179.8823 179.7134 -0.2986 -0.0031 -179.9747 179.9455 -0.026 0.0015 179.994 -179.9863 0.0062 0.054 -179.9387 -179.9739 0.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7260 NPrTT= 37500 LenC2= 6696 LenP2D= 22941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.20D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00434 0.01066 0.01128 0.01358 0.01483 0.01592 0.01688 0.01716 0.01734 0.01816 0.01932 0.01941 0.01970 0.02057 0.02070 0.02096 0.02099 0.02126 0.02167 0.02224 0.02269 0.04251 0.04465 0.05990 0.06218 0.07747 0.08459 0.13185 0.14083 0.15910 0.15990 0.15994 0.16000 0.16000 0.16001 0.16034 0.16556 0.16757 0.18042 0.20300 0.21442 0.22000 0.22521 0.22990 0.23643 0.24051 0.24594 0.25046 0.26737 0.29999 0.30877 0.31872 0.32149 0.33376 0.34419 0.34613 0.34874 0.34884 0.34915 0.34927 0.34974 0.35084 0.36156 0.36618 0.38208 0.38704 0.39133 0.39922 0.41074 0.41898 0.42986 0.48006 0.48543 0.49288 0.49618 0.49965 0.50808 0.54930 RFO step: Lambda=-7.24946656D-08. 1 2 0.00037042 0.00000011 0.00000049 0.00000048 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 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 2.76509 1.88617 2.83785 1.87625 2.89077 2.92855 2.09378 2.73643 2.62780 2.85633 2.08164 2.65002 2.78060 2.71432 2.07064 2.74112 2.70657 2.58744 2.06963 2.70479 2.71030 2.07467 2.07422 2.64255 2.07186 2.64072 2.07257 2.70455 2.07018 2.07016 1.83732 1.88519 1.96943 1.90958 1.83788 1.96569 1.89222 1.88254 2.06514 2.12162 2.09436 1.89508 1.94116 1.79476 1.96503 1.89908 1.96018 2.08687 2.07321 2.12236 2.11649 2.07098 2.09567 2.07683 2.13023 2.07606 2.10955 2.05869 2.11260 2.07289 2.07756 2.13270 2.11822 2.08883 2.07597 2.13539 2.05261 2.09394 2.10801 2.07457 2.10060 2.10698 2.07665 2.09956 2.09923 2.09712 2.08683 2.09852 2.09764 2.08703 1.53024 -0.67287 -2.69213 1.48648 -0.68502 -2.78647 -2.78524 0.42548 -0.61252 2.59820 1.46923 -1.60323 0.80794 2.96520 -1.13330 -1.39730 0.75996 2.94465 2.79851 -1.32741 0.85727 -3.03429 0.14814 0.03929 -3.06147 3.05199 -0.07980 -0.01933 3.13206 1.64363 -1.42510 -0.48781 2.72664 -2.63877 0.57568 -0.02772 3.13319 3.07185 -0.05042 0.17715 -3.01815 -2.92275 0.16514 -0.01192 -3.14078 3.11974 -0.00912 0.02332 -3.12695 -3.13061 0.00231 3.12742 -0.01158 -0.00144 -3.14044 0.01066 -3.07600 3.07713 -0.00952 -0.00340 3.11902 -3.13603 -0.01362 -0.00186 3.14117 3.13075 -0.00941 0.00007 -3.14099 3.13903 -0.00203 0.00049 -3.14048 3.14063 -0.00035 0.00043 3.14141 3.14149 -0.00072 0.00003 0.00005 -0.00002 0.00001 0.00005 0.00000 -0.00002 -0.00004 0.00005 0.00005 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00005 -0.00018 -0.00004 0.00007 0.00008 0.00000 0.00004 0.00001 0.00004 -0.00002 -0.00002 0.00008 0.00004 0.00000 -0.00009 0.00006 -0.00005 0.00001 0.00006 0.00006 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00008 0.00000 0.00000 0.00017 0.00001 0.00005 -0.00003 -0.00005 -0.00010 0.00004 0.00008 0.00009 -0.00006 -0.00003 0.00001 -0.00001 0.00002 0.00002 -0.00005 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00007 -0.00008 0.00001 -0.00003 0.00002 0.00000 -0.00011 0.00010 0.00001 0.00002 -0.00003 -0.00001 0.00007 -0.00005 -0.00004 -0.00007 0.00011 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 -0.00006 0.00005 -0.00001 -0.00015 -0.00017 -0.00019 0.00032 0.00030 0.00025 0.00022 0.00032 0.00029 0.00002 0.00002 0.00001 0.00004 0.00004 0.00003 -0.00001 0.00000 -0.00002 -0.00022 -0.00038 -0.00020 -0.00036 0.00015 0.00009 0.00012 0.00006 -0.00021 -0.00014 -0.00023 -0.00016 -0.00019 -0.00012 0.00010 0.00007 0.00026 0.00024 0.00026 0.00023 0.00010 0.00006 0.00005 -0.00002 0.00011 0.00005 -0.00014 -0.00011 -0.00008 -0.00005 0.00011 0.00007 0.00004 0.00000 0.00005 0.00009 -0.00003 0.00001 0.00007 0.00010 0.00004 0.00006 0.00004 0.00002 0.00007 0.00005 -0.00002 -0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00005 0.00012 0.00015 0.00005 0.00012 0.00002 -0.00006 -0.00013 0.00008 0.00007 0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00002 0.00003 0.00005 0.00000 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00011 -0.00009 0.00004 0.00000 0.00035 -0.00009 -0.00006 -0.00022 0.00015 -0.00012 -0.00004 -0.00017 -0.00007 0.00013 0.00008 0.00010 -0.00006 0.00004 -0.00002 -0.00003 0.00000 0.00002 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0.00001 0.00012 0.00004 -0.00001 -0.00011 0.00009 -0.00001 0.00002 0.00003 0.00008 0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00010 0.00002 0.00002 0.00029 -0.00007 0.00009 -0.00002 0.00030 -0.00019 -0.00002 -0.00014 0.00025 -0.00018 -0.00007 -0.00017 -0.00008 0.00015 0.00010 0.00005 -0.00006 0.00006 -0.00003 -0.00003 0.00000 0.00009 -0.00009 0.00003 -0.00005 0.00002 -0.00001 -0.00013 0.00013 -0.00001 0.00006 -0.00005 -0.00001 0.00008 -0.00007 -0.00004 -0.00012 0.00015 -0.00006 -0.00007 0.00012 -0.00007 -0.00004 0.00011 0.00002 0.00013 -0.00015 0.00002 0.00013 -0.00014 0.00012 0.00032 0.00034 0.00103 0.00108 0.00110 0.00054 0.00052 0.00043 0.00041 0.00013 0.00011 0.00000 -0.00016 -0.00012 0.00004 -0.00012 -0.00008 0.00027 0.00011 0.00015 -0.00022 -0.00040 -0.00020 -0.00039 0.00006 -0.00004 0.00003 -0.00007 -0.00050 -0.00036 -0.00029 -0.00015 -0.00040 -0.00026 0.00025 0.00012 0.00044 0.00031 0.00012 -0.00005 -0.00007 -0.00024 0.00009 0.00012 0.00019 0.00021 -0.00004 -0.00001 -0.00007 -0.00003 -0.00001 0.00004 0.00002 0.00007 0.00023 0.00041 0.00007 0.00025 -0.00013 0.00000 -0.00017 -0.00004 0.00000 0.00005 0.00004 0.00009 0.00003 0.00007 -0.00002 0.00002 0.00004 0.00007 -0.00001 0.00002 -0.00005 -0.00008 -0.00010 -0.00013 2.76508 1.88624 2.83781 1.87627 2.89096 2.92865 2.09372 2.73634 2.62790 2.85644 2.08163 2.65003 2.78072 2.71436 2.07063 2.74101 2.70666 2.58743 2.06965 2.70481 2.71038 2.07469 2.07422 2.64252 2.07187 2.64069 2.07258 2.70466 2.07019 2.07018 1.83761 1.88512 1.96952 1.90956 1.83818 1.96551 1.89220 1.88240 2.06538 2.12144 2.09429 1.89491 1.94108 1.79491 1.96513 1.89914 1.96012 2.08693 2.07318 2.12233 2.11650 2.07107 2.09558 2.07686 2.13018 2.07608 2.10955 2.05855 2.11273 2.07288 2.07762 2.13265 2.11821 2.08891 2.07591 2.13535 2.05249 2.09409 2.10796 2.07450 2.10072 2.10691 2.07660 2.09967 2.09925 2.09725 2.08668 2.09854 2.09776 2.08688 1.53036 -0.67255 -2.69180 1.48751 -0.68394 -2.78538 -2.78471 0.42600 -0.61209 2.59861 1.46936 -1.60312 0.80794 2.96505 -1.13341 -1.39727 0.75984 2.94457 2.79877 -1.32730 0.85742 -3.03450 0.14774 0.03909 -3.06186 3.05205 -0.07984 -0.01930 3.13199 1.64314 -1.42546 -0.48810 2.72649 -2.63918 0.57542 -0.02747 3.13331 3.07230 -0.05011 0.17726 -3.01820 -2.92282 0.16490 -0.01183 -3.14066 3.11993 -0.00890 0.02328 -3.12695 -3.13067 0.00228 3.12741 -0.01153 -0.00143 -3.14037 0.01089 -3.07559 3.07720 -0.00927 -0.00353 3.11902 -3.13620 -0.01365 -0.00186 3.14122 3.13079 -0.00932 0.00010 -3.14092 3.13900 -0.00201 0.00053 -3.14042 3.14062 -0.00033 0.00037 3.14133 3.14139 -0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000014 0.002236 0.000370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.140642e-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 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 3 25 5 26 4 5 17 6 7 9 18 11 12 8 19 10 13 12 20 11 14 21 22 15 23 16 24 16 27 28 1.4632 0.9981 1.5017 0.9929 1.5297 1.5497 1.108 1.4481 1.3906 1.5115 1.1016 1.4023 1.4714 1.4364 1.0957 1.4505 1.4323 1.3692 1.0952 1.4313 1.4342 1.0979 1.0976 1.3984 1.0964 1.3974 1.0968 1.4312 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 1 1 1 4 4 5 3 3 6 2 2 2 3 3 9 4 4 11 4 4 8 7 7 10 5 5 12 8 8 11 6 6 10 6 6 9 8 8 15 10 10 16 13 13 16 14 14 15 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 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 15 15 15 16 16 16 25 26 4 5 17 5 17 17 6 7 7 3 9 18 9 18 18 11 12 12 8 19 19 10 13 13 12 20 20 11 14 14 10 21 21 9 22 22 15 23 23 16 24 24 16 27 27 15 28 28 105.2709 108.0135 112.8398 109.4111 105.303 112.6259 108.4164 107.8618 118.3237 121.5598 119.9979 108.5801 111.2203 102.8322 112.5879 108.8094 112.3098 119.5686 118.7864 121.6022 121.2661 118.6584 120.0732 118.9935 122.0531 118.9495 120.8685 117.954 121.0429 118.7678 119.0356 122.1946 121.3653 119.6811 118.9445 122.3487 117.6061 119.9738 120.7803 118.864 120.3555 120.721 118.9831 120.2959 120.2771 120.1563 119.5666 120.2364 120.1857 119.5779 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 25 25 25 26 26 26 1 1 5 5 17 17 1 1 1 4 4 4 17 17 17 3 3 7 7 3 3 6 6 2 2 3 3 18 18 4 4 12 12 4 4 11 11 4 4 19 19 7 7 13 13 7 7 10 10 5 5 20 20 8 8 14 14 8 8 11 11 8 8 23 23 10 10 24 24 13 13 27 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 3 3 3 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 5 17 3 9 18 6 7 6 7 6 7 2 9 18 2 9 18 2 9 18 11 12 11 12 8 19 8 19 12 20 12 20 12 20 10 21 10 21 9 22 9 22 10 13 10 13 11 14 11 14 15 23 15 23 6 22 6 22 6 21 6 21 16 24 16 24 16 27 16 27 15 28 15 28 14 28 14 87.6761 -38.5528 -154.2477 85.1688 -39.2485 -159.6531 -159.5826 24.3782 -35.0949 148.8659 84.1809 -91.8583 46.2914 169.8937 -64.9332 -80.0596 43.5428 168.7158 160.3426 -76.055 49.118 -173.8518 8.4876 2.2512 -175.4093 174.8664 -4.5724 -1.1076 179.4537 94.1733 -81.6522 -27.9493 156.2251 -151.1906 32.9839 -1.5883 179.5183 176.0043 -2.8891 10.1498 -172.9271 -167.4611 9.462 -0.683 -179.9534 178.748 -0.5225 1.3361 -179.1608 -179.3705 0.1326 179.188 -0.6632 -0.0827 -179.934 0.6107 -176.2417 176.3067 -0.5457 -0.1948 178.7065 -179.6815 -0.7801 -0.1068 179.9758 179.3786 -0.5389 0.004 -179.9653 179.853 -0.1163 0.0282 -179.9365 179.9446 -0.0201 0.0245 179.9894 179.994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,15,14,13,12,9,11,7,10,8,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28OOCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s7;s5;s8;s6s10;s6s9;s8;s10;s13;s14s15;s3;s5;s7;s9;s11;s12;s13;s14;s1;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.659141 0.000000 1.426622 2.416294 0.000000 2.425784 3.110268 1.514475 0.000000 2.424210 1.438109 1.555036 2.551754 0.000000 3.712528 3.494359 2.539678 1.438292 2.902464 0.000000 2.801032 4.094881 2.511286 1.371616 3.779688 2.439285 0.000000 4.215233 5.178011 3.831297 2.433917 4.941475 2.828502 1.430450 0.000000 3.752014 2.422547 2.536274 2.889614 1.503608 2.457488 4.253951 5.110530 0.000000 5.058246 5.421948 4.334437 2.821138 5.132971 2.439732 2.457949 1.419482 4.885559 0.000000 4.834075 4.676588 3.805478 2.435840 4.256975 1.377526 2.817496 2.459308 3.694155 1.429978 0.000000 4.203562 3.246874 2.876690 2.505405 2.482262 1.471013 3.767024 4.298675 1.339665 3.798518 2.483753 0.000000 5.106572 6.356568 5.008060 3.746750 6.223428 4.259061 2.497211 1.430765 6.513599 2.458960 3.764521 5.729268 0.000000 6.449870 6.750164 5.765652 4.252366 6.525217 3.752910 3.763750 2.458473 6.163102 1.431444 2.496721 4.980233 2.815978 0.000000 6.437143 7.468794 6.235118 4.866401 7.359081 5.079384 3.745933 2.432499 7.466568 2.818788 4.248607 6.523909 1.372611 2.429008 0.000000 7.020952 7.641521 6.557856 5.072135 7.490017 4.872745 4.247897 2.817636 7.314081 2.433043 3.745511 6.204501 2.428594 1.372532 1.425835 0.000000 2.004260 3.367985 1.117594 2.164355 2.218961 3.073722 3.008135 4.288023 2.981204 4.802677 4.287615 3.311492 5.402054 6.202327 6.625088 6.970555 0.000000 2.746591 1.997154 2.208677 3.508268 1.115018 3.946786 4.665722 5.918770 2.195068 6.189080 5.318006 3.384196 7.151947 7.593757 8.340978 8.536159 2.493952 0.000000 2.466300 4.364411 2.718963 2.139582 4.129329 3.434056 1.093755 2.186201 4.906799 3.446715 3.911245 4.643788 2.729706 4.641209 4.095880 4.889556 3.111107 4.846387 0.000000 4.605581 2.971684 3.477975 3.974234 2.205903 3.463669 5.340272 6.181885 1.087903 5.874704 4.602628 2.133779 7.591582 7.092715 8.515343 8.294414 3.791910 2.458263 5.967614 0.000000 5.805438 5.311408 4.688209 3.434273 4.896745 2.150629 3.906877 3.436798 4.037208 2.171559 1.089466 2.720953 4.627713 2.709738 4.872607 4.076041 5.132112 5.933302 5.000630 4.769883 0.000000 5.291197 4.199667 3.945946 3.460551 3.488888 2.188219 4.616649 4.904536 2.126539 4.118745 2.694852 1.091864 6.312089 5.078124 6.931023 6.396749 4.272339 4.293443 5.570264 2.500531 2.482905 0.000000 4.921402 6.522040 5.105790 4.080247 6.431543 4.887070 2.714573 2.174527 6.947548 3.438155 4.630716 6.330481 1.089522 3.905461 2.147320 3.425169 5.452404 7.261572 2.490162 8.035421 5.573291 7.030466 0.000000 7.194963 7.190702 6.368699 4.881801 6.943216 4.086779 4.630199 3.437853 6.356730 2.175464 2.714992 5.085601 3.904810 1.088859 3.424308 2.145853 6.798166 8.019244 5.585284 7.183258 2.471514 4.951287 4.994268 0.000000 0.994809 2.132544 1.995692 2.804636 2.468320 3.947417 3.181116 4.492054 3.840728 5.277034 5.032028 4.366756 5.364844 6.634486 6.654457 7.210656 2.836735 2.836131 2.912717 4.640400 5.961102 5.450215 5.199557 7.353302 0.000000 3.100434 0.984385 2.738216 2.922410 2.005668 3.080316 3.829260 4.701411 2.526636 4.808659 4.079903 2.982851 5.885472 6.057339 6.893181 6.968066 3.792330 2.839255 4.261575 3.183973 4.664358 3.863893 6.163424 6.453326 2.540385 0.000000 7.218745 8.394027 7.149935 5.844694 8.329244 6.147822 4.639396 3.428448 8.512585 3.907577 5.337492 7.599957 2.145902 3.400955 1.089101 2.170516 7.512724 9.283525 4.809505 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6.021169 9.300381 4.837250 7.277293 4.348764 2.501500 8.494511 8.208966 2.512479 0.000000 1.2434195 0.3332582 0.2782285 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= 181 181 181 181 181 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 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= 7260 NPrTT= 37500 LenC2= 6684 LenP2D= 22799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.35D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.994293355114 -690.065176855522 -0.070883500408 -690.199648483184 -0.134471627662 -690.216727653228 -0.017079170044 -690.222746677287 -0.006019024059 -690.224306573504 -0.001559896217 -690.224314844107 -0.000008270603 -690.224326500469 -0.000011656362 -690.224377368373 -0.000050867904 -690.224377420736 -0.000000052363 -690.224377724815 -0.000000304079 -690.224377793428 -0.000000068613 -690.224377824475 -0.000000031047 -690.224377824607 -0.000000000132 -690.224377824711 -0.000000000104 -690.224377824696 0.000000000015 -690.224377825 16 6.874865918069e+02 -3.665034723038e+03 1.259148052939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.71722104e-01 9.51516776e-01 -2.53416186e-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 8 6 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 0.001698715 -0.030213935 -0.000630772 0.007017335 -0.013153595 -0.030623871 0.007434383 0.004654137 0.011478863 0.010157921 0.008323193 0.000637776 0.002075550 0.000324673 0.023154666 0.013575088 0.000234682 0.002958614 -0.011815135 -0.008836823 -0.001370564 0.000524241 -0.016586788 0.002318287 0.027727367 -0.006120406 0.005190550 -0.002147983 0.018181221 -0.002804156 -0.016753833 0.001931890 -0.001342516 -0.023541457 0.008038141 0.002794444 0.015553737 -0.005870083 0.003145819 0.013254202 0.008825280 0.000854038 -0.016798464 0.003531741 -0.002988987 -0.015608624 -0.007015057 -0.001323026 0.001107086 0.006217874 -0.006230599 -0.009260840 0.003528593 0.002433271 0.001611810 -0.000654280 0.000296849 0.002366582 0.005911979 -0.000831652 0.000440189 0.005347006 -0.000857889 0.001278627 0.004000661 -0.002340357 0.000301542 -0.004468108 0.000711638 -0.000771003 0.005115725 -0.000852578 0.001370795 0.004879252 0.000756652 -0.004009549 0.004628004 -0.003588373 -0.003126943 -0.003255897 -0.000029025 -0.003661340 0.002500922 -0.000917101 0.030623871 0.009363700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.233892651155 -690.233902600415 -0.000009949260 -690.233901870061 0.000000730354 -690.233902917703 -0.000001047642 -690.233902918368 -0.000000000665 -690.233902922828 -0.000000004459 -690.233902923020 -0.000000000193 -690.233902923037 -0.000000000017 -690.233902923021 0.000000000016 -690.233902923 9 6.867789250020e+02 -3.638663190295e+03 1.246383631457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776097 -18.753157 -9.964433 -9.957797 -9.926738 -9.925761 -9.923408 -9.922532 -9.919216 -9.918495 -9.916060 -9.913102 -9.912825 -9.912613 -9.911001 -9.907097 -0.946233 -0.916699 -0.805421 -0.772879 -0.730761 -0.712091 -0.680787 -0.676224 -0.642577 -0.595216 -0.567393 -0.548434 -0.544245 -0.511574 -0.478776 -0.464781 -0.460372 -0.433570 -0.422772 -0.413472 -0.411726 -0.397742 -0.392021 -0.376396 -0.371364 -0.365449 -0.353776 -0.343983 -0.334935 -0.313785 -0.304541 -0.300874 -0.294887 -0.277213 -0.265619 -0.256198 -0.243880 -0.220962 -0.210146 -0.198112 -0.088004 -0.067982 -0.023088 -0.014256 0.044143 0.054352 0.076391 0.094629 0.105913 0.109210 0.114166 0.120663 0.121529 0.124367 0.128580 0.134750 0.138947 0.154529 0.162016 0.176002 0.191969 0.197691 0.204815 0.215693 0.221820 0.226825 0.238453 0.245121 0.258668 0.266230 0.271405 0.278012 0.286036 0.305700 0.311527 0.314553 0.319911 0.329305 0.342678 0.345621 0.351101 0.357067 0.360593 0.364880 0.367214 0.373761 0.377558 0.384440 0.390816 0.401338 0.405542 0.412743 0.422742 0.425144 0.436576 0.438702 0.452235 0.468989 0.470473 0.481790 0.505668 0.513836 0.530187 0.543052 0.551301 0.561995 0.569063 0.586330 0.601212 0.618885 0.636505 0.638681 0.655295 0.659547 0.686707 0.701904 0.745370 0.768100 0.802954 0.809082 0.825219 0.843307 0.870380 0.895896 0.909045 0.929671 0.940250 0.942554 0.967491 0.979984 0.981848 0.990544 1.003665 1.024379 1.034211 1.062021 1.072664 1.108487 1.144042 1.148847 1.168369 1.183638 1.197254 1.238367 1.285590 1.319955 1.374921 1.395738 1.407714 1.456278 1.674342 1.750595 22.260394 22.441373 22.493879 22.555504 22.567051 22.569099 22.621577 22.640919 22.679263 22.707100 22.721132 22.765727 22.776061 22.803738 41.487181 41.532156 29.118678 29.118115 15.959082 15.958343 15.953478 15.954476 15.953515 15.953427 15.955568 15.952741 15.953180 15.955377 15.955106 15.955543 15.954495 15.952862 2.397641 2.638260 1.497690 1.536048 1.566031 1.621837 1.669920 1.681467 1.670473 1.561486 1.557054 1.449292 1.453717 1.565245 1.213649 1.176392 1.519146 1.544968 1.351305 1.433602 1.318252 1.290782 1.497916 1.244979 1.436050 1.443788 1.011148 1.443556 1.491355 1.118637 1.613397 1.529739 1.779931 1.967371 1.267868 1.278366 2.117246 1.972430 1.596336 1.261104 1.445673 1.432897 1.524926 1.424666 1.600961 1.641134 1.747234 1.220059 1.228132 1.310226 1.362814 1.586327 1.451025 1.581242 1.191933 1.211943 1.394918 1.620352 1.901175 1.402199 1.440597 1.502146 1.551595 1.548904 1.282129 1.286333 1.289282 1.192169 1.328115 1.215385 1.575850 1.513955 1.467310 1.785319 1.519826 1.569216 1.727749 1.629528 1.655799 1.997819 1.909552 1.479066 1.583053 1.750264 1.866728 1.776183 1.801927 1.730589 1.801665 2.107934 1.735281 2.012947 2.186521 2.025348 2.231601 1.902442 1.855406 1.725356 1.614702 2.052386 1.808239 1.926067 1.929525 2.336734 1.924043 2.339386 1.701965 2.287856 2.589542 2.209559 2.221375 2.654404 3.014831 2.605465 3.130376 2.677807 2.428532 2.174765 2.582740 2.479546 2.118218 2.766888 2.558463 2.917562 2.850527 2.889707 2.790610 2.848176 2.938824 2.810929 2.942950 2.939290 2.911785 2.933802 2.944483 2.781435 2.984229 2.884094 2.608893 2.770432 2.907634 2.713299 2.822148 3.033888 2.736372 2.951877 2.902739 2.981364 3.030530 2.891271 4.857765 4.835075 57.412160 57.409550 57.407337 57.401785 57.400105 57.413112 57.399900 57.400773 57.400818 57.400457 57.393375 57.389195 57.397943 57.385365 105.849370 105.847604 6.867789250020D+02 PT1348.600S 2017-10-17T09:05:20.000+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 O C 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 -0.432233 -0.434343 -0.197481 0.192410 -0.256112 0.324181 -0.585027 0.389238 -0.228204 0.381239 -0.648059 -0.368596 -0.421039 -0.421506 -0.241677 -0.243757 0.250717 0.255384 0.287463 0.240121 0.249319 0.241230 0.250071 0.244487 0.352042 0.353665 0.233541 0.232925 0.00000 -9.92576 -9.92341 -9.92253 -9.91922 -9.91850 -9.91606 -9.91310 -9.91282 -9.91261 -9.91100 -9.90710 -0.94623 -0.91670 -0.80542 -0.77288 -0.73076 -0.71209 -0.68079 -0.67622 -0.64258 -0.59522 -0.56739 -0.54843 -0.54424 -0.51157 -0.47878 -0.46478 -0.46037 -0.43357 -0.42277 -0.41347 -0.41173 -0.39774 -0.39202 -0.37640 -0.37136 -0.36545 -0.35378 -0.34398 -0.33494 -0.31379 -0.30454 -0.30087 -0.29489 -0.27721 -0.26562 -0.25620 -0.24388 -0.22096 -0.21015 -0.19811 -0.08800 -0.06798 -0.02309 -0.01426 0.04414 0.05435 0.07639 0.09463 0.10591 0.10921 0.11417 0.12066 0.12153 0.12437 0.12858 0.13475 0.13895 0.15453 0.16202 0.17600 0.19197 0.19769 0.20482 0.21569 0.22182 0.22682 0.23845 0.24512 0.25867 0.26623 0.27141 0.27801 0.28604 0.30570 0.31153 0.31455 0.31991 0.32931 0.34268 0.34562 0.35110 0.35707 0.36059 0.36488 0.36721 0.37376 0.37756 0.38444 0.39082 0.40134 0.40554 0.41274 0.42274 0.42514 0.43658 0.43870 0.45224 0.46899 0.47047 0.48179 0.50567 0.51384 0.53019 0.54305 0.55130 0.56200 0.56906 0.58633 0.60121 0.61888 0.63650 0.63868 0.65529 0.65955 0.68671 0.70190 0.74537 0.76810 0.80295 0.80908 0.82522 0.84331 0.87038 0.89590 0.90905 0.92967 0.94025 0.94255 0.96749 0.97998 0.98185 0.99054 1.00366 1.02438 1.03421 1.06202 1.07266 1.10849 1.14404 1.14885 1.16837 1.18364 1.19725 1.23837 1.28559 1.31996 1.37492 1.39574 1.40771 1.45628 1.67434 1.75060 22.26039 22.44137 22.49388 22.55550 22.56705 22.56910 22.62158 22.64092 22.67926 22.70710 22.72113 22.76573 22.77606 22.80374 41.48718 41.53216 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85945 0.94632 0.90974 1.31863 1.02031 1.09936 0.52372 0.33134 0.30149 1.13241 0.85942 0.94895 0.91668 1.22499 1.21991 0.97432 0.44748 0.47125 0.25870 1.17440 0.81400 0.73697 0.57995 0.88922 0.73059 0.94366 0.03478 0.06060 0.23096 1.17437 0.81374 0.74960 0.43873 0.91298 0.90648 0.77229 -0.03373 -0.11828 0.18395 1.17446 0.81402 0.74304 0.60389 0.94704 0.88535 0.71496 0.19225 0.11462 0.05378 1.17434 0.81384 0.74995 0.46242 0.92043 0.90640 0.78516 -0.10881 -0.25618 0.20049 1.17435 0.81388 0.74748 0.60460 0.90943 0.95620 0.75729 0.14175 0.25186 0.23692 1.17436 0.81381 0.75506 0.44663 0.92411 0.90954 0.77086 -0.06985 -0.31912 0.19795 1.17441 0.81413 0.75001 0.52731 0.94016 0.88931 0.76488 0.10623 0.01672 0.26742 1.17435 0.81381 0.75366 0.45242 0.92262 0.91109 0.77508 -0.06776 -0.32577 0.19529 1.17435 0.81389 0.74771 0.60270 0.91950 0.93277 0.76479 0.21533 0.21643 0.25592 1.17442 0.81398 0.75600 0.54674 0.92313 0.93828 0.73910 0.05796 0.16449 0.25385 1.17438 0.81401 0.75324 0.55303 0.91507 0.93712 0.76005 0.07455 0.19461 0.24535 1.17438 0.81401 0.75295 0.55091 0.91212 0.93815 0.76190 0.06987 0.19923 0.24822 1.17442 0.81414 0.75483 0.53338 0.93314 0.91453 0.75516 0.09768 0.02235 0.23966 1.17441 0.81414 0.75441 0.53299 0.93627 0.91017 0.75791 0.12797 -0.01115 0.24397 0.51262 0.23452 0.51615 0.22837 0.51023 0.20472 0.51354 0.24932 0.51513 0.24086 0.51509 0.24670 0.51564 0.23737 0.51607 0.24317 0.47356 0.16863 0.48368 0.16326 0.51582 0.25422 0.51590 0.25458 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 O C 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 -0.442708 -0.454088 -0.195135 0.199865 -0.243403 0.351971 -0.593764 0.396654 -0.250588 0.395220 -0.643398 -0.367948 -0.421405 -0.421739 -0.239294 -0.241088 0.252860 0.255484 0.285050 0.237139 0.244008 0.238215 0.246987 0.240761 0.357806 0.353061 0.229963 0.229515 0.00000 -5.56574833e-01 1.08268034e+00 -2.75709194e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4147 2.7519 -0.7008 3.1726 -88.2762 -88.8844 -96.3551 8.3157 2.6485 0.7907 2.8957 2.2875 -5.1832 8.3157 2.6485 0.7907 -77.8892 41.7521 -20.1379 -30.0434 29.5972 2.6991 3.8593 5.0243 -17.4692 5.5577 -3702.4597 -978.9341 -226.5625 126.2633 73.2345 77.7525 57.1722 -80.0525 25.6594 -792.9176 -753.5918 -234.9302 -1.0325 -46.9401 6.0102 0 -690.2339029 4.917E-9 2.913E-5 2.1528889,1.7007084,-3.8535973,6.1825548,1.9691184,0.5878542 C01 [X(C14H12O2)] -0.5565748 1.0826803 -0.2757092 @ -0.000002654 0.000001711 -0.000009655 -0.000018365 -0.000036076 0.000017976 0.000009014 -0.000107620 0.000070402 0.000030417 0.000139580 -0.000024912 0.000019743 -0.000037317 -0.000022852 -0.000029554 -0.000072454 0.000000624 -0.000026311 -0.000044947 0.000004684 0.000016856 0.000038828 -0.000004537 0.000005925 0.000035831 0.000006742 0.000011072 -0.000025162 0.000012276 -0.000010545 0.000005209 -0.000001366 0.000023447 0.000022499 0.000029144 -0.000032036 -0.000018671 -0.000004110 -0.000023610 0.000022277 0.000007029 0.000019327 -0.000027413 0.000004002 0.000009429 0.000041810 0.000006320 0.000006182 0.000029705 -0.000029530 -0.000000595 0.000008832 -0.000010894 -0.000009229 0.000001377 -0.000010577 0.000011392 -0.000009726 0.000008109 -0.000000915 0.000009791 0.000002549 -0.000010010 -0.000002187 -0.000009252 0.000007171 0.000001183 -0.000002918 0.000009910 0.000010498 0.000010407 0.000015768 -0.000031047 -0.000051845 -0.000003304 0.000030122 -0.000002921 -0.000017692 0.000017520 0.000000868 -0.000010835 -0.000004150 0.000004235 200.14859999999993 AuxInfo=1/0/N:16,15,14,13,12,9,11,7,10,8,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28OOCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s7;s5;s8;s6s10;s6s9;s8;s10;s13;s14s15;s3;s5;s7;s9;s11;s12;s13;s14;s1;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000182313 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,14,13,12,9,11,7,10,8,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28OOCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s7;s5;s8;s6s10;s6s9;s8;s10;s13;s14s15;s3;s5;s7;s9;s11;s12;s13;s14;s1;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16733.inp" -scrdir="/scratch/" chk=000182313-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182313 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 16 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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| 0.000210 0.000051 0.013746 0.003191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.081713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1015.2667819493 184 432 184 56 56 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,14,13,12,9,11,7,10,8,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28OOCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s7;s5;s8;s6s10;s6s9;s8;s10;s13;s14s15;s3;s5;s7;s9;s11;s12;s13;s14;s1;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.745668 0.000000 1.463223 2.477879 0.000000 2.493742 3.189558 1.529731 0.000000 2.459653 1.501725 1.549721 2.562373 0.000000 3.797348 3.617376 2.557126 1.448056 2.932574 0.000000 2.880127 4.172604 2.549603 1.390574 3.807307 2.458468 0.000000 4.309757 5.290735 3.875371 2.463764 4.987192 2.860268 1.436358 0.000000 3.806674 2.486565 2.546710 2.911439 1.511506 2.489150 4.292633 5.165308 0.000000 5.182243 5.579277 4.388141 2.862335 5.197608 2.470753 2.487363 1.450541 4.947984 0.000000 4.945184 4.838643 3.844479 2.463233 4.317550 1.402332 2.835744 2.480138 3.754852 1.431310 0.000000 4.273636 3.344336 2.889555 2.512778 2.506604 1.471432 3.787168 4.329428 1.369212 3.825828 2.508826 0.000000 5.199680 6.460160 5.057710 3.779945 6.270163 4.292244 2.509590 1.432254 6.569033 2.483274 3.783312 5.761157 0.000000 6.577789 6.921177 5.821548 4.296181 6.597780 3.790935 3.792526 2.486071 6.234413 1.434231 2.508615 5.016551 2.839917 0.000000 6.562650 7.615034 6.309162 4.924768 7.436414 5.134677 3.784080 2.461039 7.548722 2.850800 4.281725 6.577449 1.398379 2.452607 0.000000 7.158788 7.816557 6.632760 5.133719 7.577924 4.931883 4.288927 2.852917 7.404333 2.461199 3.780528 6.262493 2.453945 1.397409 1.431187 0.000000 2.055334 3.401962 1.107979 2.153742 2.163925 3.007769 3.064198 4.321892 2.907220 4.800510 4.240817 3.231532 5.463862 6.197597 6.692380 7.007101 0.000000 2.736823 2.050219 2.171606 3.490811 1.101555 3.942383 4.669626 5.935527 2.182246 6.220006 5.342496 3.383350 7.172684 7.631328 8.389627 8.591112 2.408066 0.000000 2.503452 4.392731 2.739611 2.143788 4.131136 3.446534 1.095737 2.200253 4.926170 3.484630 3.931320 4.654223 2.758384 4.681364 4.150125 4.943116 3.200143 4.830251 0.000000 4.682583 3.016509 3.518790 4.006414 2.244126 3.487014 5.387533 6.234601 1.095201 5.922907 4.645640 2.149603 7.645659 7.145477 8.589644 8.369789 3.764472 2.507793 6.002897 0.000000 5.916350 5.475691 4.720868 3.460781 4.952076 2.167155 3.933572 3.473004 4.087206 2.185167 1.097869 2.734027 4.664144 2.738540 4.922852 4.129393 5.062956 5.951961 5.029136 4.792928 0.000000 5.370351 4.268183 3.974569 3.489280 3.507419 2.206068 4.658103 4.956165 2.140380 4.157320 2.729747 1.097630 6.364889 5.125757 7.001896 6.469256 4.218447 4.291254 5.604439 2.482412 2.496986 0.000000 5.007388 6.607580 5.164630 4.121144 6.479870 4.928823 2.735942 2.183912 7.007610 3.473535 4.660325 6.371152 1.096380 3.936295 2.169589 3.451338 5.553927 7.288586 2.528652 8.100042 5.618392 7.093009 0.000000 7.337573 7.388115 6.434645 4.937151 7.032765 4.136951 4.670861 3.477013 6.443188 2.187305 2.739882 5.135289 3.936675 1.096759 3.450188 2.168396 6.783838 8.072069 5.634843 7.245649 2.511116 5.007934 5.033053 0.000000 0.998118 2.136066 1.976509 2.861192 2.425908 4.029603 3.277859 4.628906 3.831156 5.444084 5.168148 4.400969 5.512680 6.818246 6.843989 7.413102 2.827959 2.752517 2.967005 4.634860 6.095987 5.483891 5.336820 7.550389 0.000000 3.288141 0.992871 2.849114 3.066917 2.040378 3.236248 3.995299 4.903538 2.523169 5.035568 4.286171 3.043060 6.087023 6.296903 7.132591 7.223921 3.855140 2.857146 4.389697 3.112200 4.852561 3.871277 6.352963 6.704840 2.685715 0.000000 7.332239 8.529110 7.220271 5.900689 8.402256 6.205497 4.673045 3.454536 8.594409 3.946226 5.377206 7.656491 2.166728 3.438625 1.095492 2.189902 7.588044 9.328423 4.857594 9.645989 6.000735 8.096701 2.502782 4.347476 7.610227 8.067835 0.000000 8.253490 8.843123 7.712549 6.205393 8.621227 5.909610 5.384387 3.948320 8.370878 3.455316 4.671192 7.177822 3.439955 2.166161 2.190016 1.095482 8.071418 9.644878 6.021168 9.300380 4.837249 7.277293 4.348764 2.501499 8.494511 8.208966 2.512479 0.000000 C14H12O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,14,13,12,9,11,7,10,8,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28OOCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s7;s5;s8;s6s10;s6s9;s8;s10;s13;s14s15;s3;s5;s7;s9;s11;s12;s13;s14;s1;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2434196 0.3332582 0.2782285 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= 7260 NPrTT= 37500 LenC2= 6684 LenP2D= 22799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.35D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 181 181 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -690.020205690949 -690.078660478268 -0.058454787319 -690.202457406185 -0.123796927917 -690.223973100757 -0.021515694572 -690.231830388254 -0.007857287497 -690.233717848039 -0.001887459785 -690.233730914860 -0.000013066821 -690.233742127233 -0.000011212373 -690.233897009335 -0.000154882102 -690.233896277627 0.000000731708 -690.233897386188 -0.000001108561 -690.233897418282 -0.000000032095 -690.233897464946 -0.000000046664 -690.233897465298 -0.000000000352 -690.233897465433 -0.000000000135 -690.233897465442 -0.000000000010 -690.233897465440 0.000000000003 -690.233897465 17 6.867789776304e+02 -3.638663273926e+03 1.246383616881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022780. 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= 17020 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= 8.24D-15 1.15D-09 XBig12= 9.48D+02 2.05D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.52D+02 1.68D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 9.99D-01 7.31D-02. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 2.22D-04 1.24D-03. 66 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 4.26D-08 2.88D-05. 8 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 4.13D-12 3.04D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 1.72D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.332 -11.299 154.966 9.875 -0.695 78.228 582.935 -16.428 329.699 26.845 -2.585 129.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1494.600S 2017-10-17T09:11:41.000+02:00 -18.77609 -18.75315 -9.96443 -9.95780 -9.92674 -9.92576 -9.92341 -9.92253 -9.91921 -9.91850 -9.91607 -9.91310 -9.91283 -9.91262 -9.91101 -9.90710 -0.94623 -0.91669 -0.80542 -0.77288 -0.73076 -0.71209 -0.68079 -0.67623 -0.64258 -0.59522 -0.56739 -0.54843 -0.54425 -0.51157 -0.47877 -0.46478 -0.46037 -0.43357 -0.42277 -0.41347 -0.41173 -0.39774 -0.39202 -0.37640 -0.37137 -0.36545 -0.35378 -0.34398 -0.33494 -0.31379 -0.30454 -0.30088 -0.29489 -0.27721 -0.26562 -0.25620 -0.24388 -0.22096 -0.21015 -0.19812 -0.08801 -0.06799 -0.02309 -0.01426 0.04414 0.05434 0.07640 0.09463 0.10592 0.10921 0.11416 0.12066 0.12153 0.12437 0.12858 0.13474 0.13895 0.15453 0.16201 0.17600 0.19197 0.19768 0.20481 0.21568 0.22180 0.22681 0.23845 0.24508 0.25866 0.26622 0.27139 0.27800 0.28604 0.30569 0.31154 0.31454 0.31992 0.32931 0.34268 0.34561 0.35110 0.35708 0.36059 0.36487 0.36723 0.37375 0.37755 0.38444 0.39086 0.40134 0.40552 0.41276 0.42276 0.42516 0.43657 0.43870 0.45222 0.46897 0.47048 0.48179 0.50568 0.51384 0.53020 0.54307 0.55127 0.56200 0.56905 0.58635 0.60121 0.61889 0.63650 0.63868 0.65528 0.65955 0.68671 0.70191 0.74539 0.76813 0.80296 0.80906 0.82523 0.84331 0.87038 0.89588 0.90905 0.92967 0.94025 0.94256 0.96748 0.97999 0.98186 0.99055 1.00365 1.02438 1.03422 1.06203 1.07266 1.10847 1.14404 1.14884 1.16830 1.18365 1.19723 1.23837 1.28556 1.31996 1.37487 1.39574 1.40772 1.45627 1.67433 1.75058 22.26039 22.44137 22.49388 22.55550 22.56705 22.56910 22.62157 22.64092 22.67926 22.70710 22.72113 22.76572 22.77606 22.80374 41.48719 41.53216 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 O C 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 -0.442666 -0.454027 -0.195244 0.199823 -0.243524 0.351869 -0.593634 0.396549 -0.250601 0.395188 -0.643349 -0.367792 -0.421386 -0.421736 -0.239275 -0.241046 0.252874 0.255515 0.285035 0.237146 0.244006 0.238178 0.247001 0.240764 0.357798 0.353062 0.229966 0.229507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.084868 -0.100965 0.057630 0.199823 0.011990 0.351869 -0.308599 0.396549 -0.013455 0.395188 -0.399343 -0.129614 -0.174386 -0.180972 -0.009309 -0.011539 0.00000 5.98592148e-01 1.07918574e+00 1.87431626e-01 2.74332204e+02 -1.12986790e+01 1.54966067e+02 9.87484474e+00 -6.95177373e-01 7.82280930e+01 -8.8062 -3.5528 -0.0007 -0.0006 -0.0003 14.5193 64.0159 82.3017 119.5135 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 63.9920 82.2654 119.5035 175.3928 202.5820 233.9238 274.8670 297.3434 326.7995 354.0675 378.7980 400.8134 459.8041 471.3888 483.1470 490.6220 529.4064 558.5153 572.0126 613.7334 635.2621 653.5737 687.7885 743.1826 763.8714 768.9613 785.8289 801.7125 839.0283 863.8981 874.0949 896.7548 915.6115 946.8284 968.2242 973.2444 984.7182 992.7171 993.4236 1023.0145 1037.7517 1114.7766 1152.2716 1163.4849 1173.0892 1179.7084 1193.9997 1218.7839 1242.7020 1265.1778 1271.2412 1283.7178 1315.7226 1333.3348 1358.7178 1369.8122 1384.9418 1410.5631 1423.4044 1445.6840 1470.1012 1503.0075 1574.9422 1603.2373 1628.7246 1639.0741 2995.6503 3076.0945 3113.4165 3116.3120 3120.7993 3126.9864 3142.0079 3143.9156 3155.4062 3162.9677 3454.4915 3541.4709 5.5782 4.3455 5.2631 6.0744 4.2981 5.1428 5.0128 4.2053 3.9600 1.1926 4.0758 3.3145 4.1853 5.2447 2.6789 4.2254 4.1419 1.2105 3.3186 6.2746 5.1069 4.0692 4.8688 2.5157 1.5272 3.8330 2.3831 1.9717 3.7388 1.6347 2.4084 5.0942 1.6090 1.6002 2.3883 1.8512 1.3578 1.7948 2.0694 2.2727 2.9055 1.9670 1.3882 1.5667 1.0763 1.2105 1.2449 1.3237 1.6675 2.2059 2.0296 1.6028 1.9813 1.5884 1.1431 1.2598 1.8166 5.3097 3.2704 2.9008 3.9911 3.8666 6.9252 6.2541 6.8217 7.1209 1.0831 1.0872 1.0904 1.0884 1.0862 1.0887 1.0917 1.0944 1.0975 1.1004 1.0645 1.0661 0.0135 0.0173 0.0443 0.1101 0.1039 0.1658 0.2231 0.2191 0.2492 0.0881 0.3446 0.3137 0.5213 0.6866 0.3684 0.5993 0.6840 0.2225 0.6398 1.3925 1.2143 1.0241 1.3570 0.8187 0.5250 1.3354 0.8671 0.7467 1.5507 0.7188 1.0842 2.4136 0.7947 0.8452 1.3191 1.0331 0.7757 1.0421 1.2033 1.4014 1.8436 1.4402 1.0860 1.2496 0.8727 0.9926 1.0456 1.1585 1.5172 2.0804 1.9325 1.5562 2.0208 1.6638 1.2433 1.3928 2.0529 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