Gaussian 09 GINC-KIMIK2074 CBGUSER 000290082 EM64L-G09RevD.01 12-Apr-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 204.13729999999993 0 1 AuxInfo=1/0/N:9,15,16,12,13,6,5,8,10,11,14,7,4,2,3,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1OO1CCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s4;s6;s7s10;s10;s11;s2s3s8;s12;s13s15;s5;s5;s6;s6;s8;s8;s9;s9;s9;s12;s13;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18051.inp" -scrdir="/scratch/" chk=000290082.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 000290082 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 12 12 13 13 15 15 16 7 14 30 14 5 7 8 9 6 17 18 10 19 20 11 14 21 22 23 24 25 11 12 13 15 26 16 27 16 28 29 1.2125 1.3825 0.9934 1.2069 1.5414 1.5525 1.5501 1.5292 1.5303 1.1099 1.1076 1.501 1.1099 1.1158 1.4872 1.4959 1.1147 1.1148 1.0955 1.0995 1.1008 1.4072 1.4048 1.4066 1.3954 1.0883 1.3935 1.095 1.4007 1.0905 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 5 7 7 8 4 4 4 6 6 17 5 5 5 10 10 19 1 1 4 4 4 4 14 14 21 4 4 4 23 23 24 6 6 11 7 7 10 10 10 15 11 11 16 2 2 3 12 12 16 13 13 15 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 7 8 9 8 9 9 6 17 18 17 18 18 10 19 20 19 20 20 4 11 11 14 21 22 21 22 22 23 24 25 24 25 25 11 12 12 10 13 13 15 26 26 16 27 27 3 8 8 16 28 28 15 29 29 112.9199 109.1659 112.1512 109.9928 105.5149 109.5762 110.3236 112.2617 109.1516 110.1534 109.6157 110.2136 105.1975 112.1772 109.4565 110.0441 110.6875 109.1693 105.0656 120.7961 121.9811 117.1954 111.7994 110.4832 109.5308 110.0949 108.9524 105.7898 112.1673 111.6262 111.2182 107.763 106.3581 107.427 120.9789 119.59 119.4273 122.1632 118.0824 119.7544 120.2914 119.9455 119.7631 120.5046 118.8161 120.6793 119.2998 109.4205 131.2793 120.3878 119.824 119.7881 119.6309 120.2192 120.1498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 1 1 4 4 4 4 21 21 22 22 6 6 12 12 6 6 11 11 7 7 10 10 10 10 26 26 11 11 27 27 12 12 28 28 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 3 8 6 17 18 6 17 18 6 17 18 1 11 1 11 1 11 14 21 22 14 21 22 14 21 22 23 24 25 23 24 25 23 24 25 10 19 20 10 19 20 10 19 20 11 12 11 12 11 12 10 13 10 13 2 3 2 3 2 3 7 13 7 13 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 13 29 13 29 -1.3555 178.4577 57.2599 -64.4867 -179.5148 -59.3074 178.946 63.9179 177.52 55.7734 -59.2548 147.8838 -33.9822 -91.4017 86.7324 27.3682 -154.4978 -50.8363 72.1486 -171.702 -169.5796 -46.5947 69.5548 72.1498 -164.8653 -48.7158 -48.7526 72.3052 -167.7267 71.259 -167.6832 -47.7151 -172.9901 -51.9323 68.0358 -52.3933 -175.6642 69.3543 69.0881 -54.1828 -169.1644 -175.5848 61.1443 -53.8372 23.0299 -157.6848 145.6061 -35.1086 -99.2164 80.0689 -175.6553 4.2382 6.2344 -173.8722 116.0708 -64.146 -7.1343 172.6488 -122.728 57.0552 -0.0973 -179.989 -179.3838 0.7245 -179.6591 0.4333 -0.3626 179.7298 179.4671 -0.5336 -0.6368 179.3625 -0.0969 -179.9778 179.8109 -0.07 0.177 -179.9018 -179.8222 0.0989 0.1913 -179.7299 -179.9277 0.1511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7239 LenP2D= 24658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.59D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00191 0.00329 0.00601 0.00657 0.01215 0.01390 0.01707 0.01934 0.02064 0.02074 0.02088 0.02114 0.02118 0.02140 0.02741 0.03556 0.03955 0.04025 0.04595 0.04749 0.04852 0.05143 0.05531 0.05592 0.05687 0.05833 0.08139 0.08424 0.08741 0.09290 0.09358 0.11502 0.12917 0.13605 0.15437 0.15847 0.15989 0.16000 0.16001 0.16012 0.16057 0.16213 0.17065 0.20173 0.21983 0.22095 0.22661 0.23399 0.24297 0.24814 0.25180 0.25909 0.26549 0.27251 0.28543 0.29222 0.30394 0.31562 0.32063 0.32101 0.32181 0.32611 0.32613 0.32885 0.32917 0.33453 0.33670 0.33861 0.34245 0.34370 0.34807 0.35003 0.35116 0.39774 0.41400 0.44062 0.45739 0.45869 0.47343 0.47854 0.49145 0.78737 1.00081 RFO step: Lambda=-2.49481709D-08. 1 2 0.00057128 0.00000025 0.00000030 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.39301 2.66439 1.88327 2.36352 2.93625 2.93899 2.99112 2.92161 2.91306 2.09415 2.09100 2.87112 2.09054 2.09557 2.83105 2.85994 2.08330 2.08691 2.08848 2.08469 2.08320 2.69777 2.67688 2.68892 2.66626 2.07253 2.65547 2.06933 2.67973 2.07102 2.06949 1.90160 1.91856 1.95617 1.92912 1.81293 1.91997 1.92395 1.97766 1.88182 1.90912 1.90765 1.92212 1.86147 1.95242 1.92041 1.90923 1.91472 1.91542 1.84878 2.10099 2.11499 2.06642 1.97133 1.93275 1.87172 1.90063 1.88980 1.89566 1.92509 1.93292 1.92932 1.89661 1.88081 1.89789 2.10632 2.10696 2.06989 2.12772 2.06083 2.09454 2.11368 2.07898 2.09052 2.10673 2.05639 2.12007 2.11512 1.94373 2.22428 2.09669 2.09206 2.09442 2.08484 2.10065 2.09770 -0.00900 -3.14047 0.94381 -1.16980 3.09561 -1.06293 3.10664 1.08887 3.06655 0.95293 -1.06484 2.68257 -0.50097 -1.50463 1.59502 0.55438 -2.62916 -0.96665 1.17033 -3.04725 -3.03696 -0.89998 1.16562 1.18996 -2.95624 -0.89064 -0.91856 1.18170 -2.99683 1.20334 -2.97958 -0.87493 -3.09080 -0.99054 1.11411 -0.91501 -3.04798 1.21105 1.18399 -0.94898 -2.97313 -3.05964 1.09057 -0.93358 0.42587 -2.72261 2.56209 -0.58639 -1.69663 1.43807 3.13810 0.01099 0.03880 -3.08831 1.82068 -1.31001 -0.33416 2.81834 -2.39239 0.76011 0.00620 3.13303 -3.12865 -0.00182 -3.13063 0.01492 0.00422 -3.13342 3.12627 -0.01342 -0.00112 -3.14081 -0.00368 -3.13940 3.13393 -0.00179 0.00171 -3.14122 3.14134 -0.00159 0.00066 -3.13960 3.13637 -0.00389 0.00000 -0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00009 -0.00004 -0.00003 0.00002 -0.00012 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00008 -0.00012 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00002 -0.00012 -0.00007 0.00015 0.00010 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00002 -0.00006 0.00007 -0.00002 0.00002 0.00000 -0.00004 -0.00004 0.00000 -0.00002 0.00003 -0.00005 -0.00008 -0.00001 0.00010 0.00014 -0.00011 0.00004 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0.00001 0.00000 0.00001 -0.00001 0.00004 0.00005 -0.00009 0.00001 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00004 0.00011 0.00022 0.00016 0.00023 0.00013 0.00007 0.00014 0.00013 0.00008 0.00014 -0.00054 -0.00056 -0.00060 -0.00063 -0.00047 -0.00049 -0.00046 -0.00034 -0.00061 -0.00044 -0.00032 -0.00059 -0.00050 -0.00039 -0.00065 -0.00120 -0.00112 -0.00118 -0.00128 -0.00121 -0.00126 -0.00109 -0.00102 -0.00108 0.00035 0.00030 0.00037 0.00038 0.00033 0.00039 0.00032 0.00027 0.00033 -0.00057 -0.00043 -0.00052 -0.00038 -0.00059 -0.00045 0.00031 0.00046 0.00034 0.00049 -0.00058 -0.00049 -0.00051 -0.00043 -0.00056 -0.00048 0.00028 0.00013 0.00014 0.00000 -0.00011 -0.00011 0.00003 0.00002 -0.00014 -0.00013 0.00000 0.00002 -0.00006 -0.00004 -0.00005 -0.00004 -0.00003 -0.00006 -0.00004 -0.00008 0.00006 0.00009 0.00004 0.00008 2.39303 2.66427 1.88324 2.36347 2.93632 2.93879 2.99125 2.92156 2.91302 2.09417 2.09100 2.87112 2.09056 2.09559 2.83099 2.85987 2.08331 2.08692 2.08849 2.08469 2.08321 2.69776 2.67691 2.68895 2.66626 2.07252 2.65545 2.06934 2.67976 2.07102 2.06949 1.90189 1.91851 1.95606 1.92911 1.81307 1.91993 1.92401 1.97762 1.88183 1.90916 1.90771 1.92212 1.86139 1.95250 1.92041 1.90922 1.91472 1.91540 1.84874 2.10096 2.11503 2.06642 1.97133 1.93260 1.87164 1.90081 1.88996 1.89555 1.92513 1.93294 1.92950 1.89664 1.88068 1.89774 2.10637 2.10686 2.06994 2.12768 2.06090 2.09451 2.11363 2.07901 2.09054 2.10673 2.05639 2.12006 2.11516 1.94378 2.22419 2.09669 2.09209 2.09439 2.08485 2.10064 2.09770 -0.00896 -3.14036 0.94403 -1.16964 3.09584 -1.06280 3.10671 1.08900 3.06668 0.95301 -1.06470 2.68203 -0.50153 -1.50523 1.59439 0.55391 -2.62965 -0.96710 1.16999 -3.04786 -3.03740 -0.90030 1.16503 1.18946 -2.95663 -0.89130 -0.91976 1.18058 -2.99801 1.20206 -2.98079 -0.87619 -3.09190 -0.99156 1.11304 -0.91466 -3.04768 1.21142 1.18437 -0.94865 -2.97274 -3.05933 1.09084 -0.93325 0.42530 -2.72304 2.56157 -0.58677 -1.69723 1.43762 3.13841 0.01145 0.03914 -3.08782 1.82011 -1.31050 -0.33467 2.81791 -2.39295 0.75963 0.00647 3.13316 -3.12851 -0.00182 -3.13074 0.01481 0.00425 -3.13340 3.12613 -0.01355 -0.00112 -3.14080 -0.00373 -3.13944 3.13388 -0.00183 0.00168 -3.14128 3.14130 -0.00167 0.00071 -3.13951 3.13641 -0.00381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.002711 0.000571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.163610e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 12 12 13 13 15 15 16 7 14 30 14 5 7 8 9 6 17 18 10 19 20 11 14 21 22 23 24 25 11 12 13 15 26 16 27 16 28 29 1.2663 1.4099 0.9966 1.2507 1.5538 1.5552 1.5828 1.5461 1.5415 1.1082 1.1065 1.5193 1.1063 1.1089 1.4981 1.5134 1.1024 1.1043 1.1052 1.1032 1.1024 1.4276 1.4165 1.4229 1.4109 1.0967 1.4052 1.095 1.4181 1.0959 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 5 5 5 7 7 8 4 4 4 6 6 17 5 5 5 10 10 19 1 1 4 4 4 4 14 14 21 4 4 4 23 23 24 6 6 11 7 7 10 10 10 15 11 11 16 2 2 3 12 12 16 13 13 15 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 7 8 9 8 9 9 6 17 18 17 18 18 10 19 20 19 20 20 4 11 11 14 21 22 21 22 22 23 24 25 24 25 25 11 12 12 10 13 13 15 26 26 16 27 27 3 8 8 16 28 28 15 29 29 108.9539 109.9253 112.08 110.5304 103.8731 110.0063 110.2341 113.3114 107.8203 109.3843 109.3003 110.1293 106.6546 111.8653 110.0314 109.391 109.7056 109.7457 105.9274 120.3779 121.1799 118.3974 112.9488 110.7384 107.2415 108.8982 108.2778 108.6133 110.2993 110.748 110.5417 108.6679 107.7627 108.7413 120.6832 120.7197 118.5959 121.9092 118.077 120.0085 121.1048 119.1166 119.7782 120.7065 117.8223 121.4711 121.1873 111.3676 127.4421 120.1314 119.8661 120.0016 119.4524 120.3581 120.1894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 1 1 4 4 4 4 21 21 22 22 6 6 12 12 6 6 11 11 7 7 10 10 10 10 26 26 11 11 27 27 12 12 28 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 3 8 6 17 18 6 17 18 6 17 18 1 11 1 11 1 11 14 21 22 14 21 22 14 21 22 23 24 25 23 24 25 23 24 25 10 19 20 10 19 20 10 19 20 11 12 11 12 11 12 10 13 10 13 2 3 2 3 2 3 7 13 7 13 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 13 29 13 -0.5155 -179.9358 54.0765 -67.0248 177.3654 -60.9016 177.9971 62.3874 175.7002 54.5989 -61.0108 153.6998 -28.7033 -86.209 91.3879 31.7636 -150.6395 -55.3849 67.0551 -174.5948 -174.0052 -51.5653 66.7848 68.1798 -169.3803 -51.0301 -52.6296 67.7065 -171.7057 68.9463 -170.7176 -50.1298 -177.0899 -56.7537 63.8341 -52.4263 -174.6365 69.3883 67.8375 -54.3727 -170.3479 -175.3045 62.4853 -53.49 24.4006 -155.994 146.797 -33.5977 -97.2099 82.3954 179.7998 0.6298 2.223 -176.947 104.3173 -75.058 -19.1458 161.4789 -137.0737 43.551 0.355 179.5093 -179.2586 -0.1043 -179.3719 0.855 0.2416 -179.5316 179.1223 -0.769 -0.064 -179.9553 -0.2107 -179.8742 179.561 -0.1026 0.0981 -179.9784 179.9853 -0.0911 0.0376 -179.886 179.7007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:9,15,16,12,13,6,5,8,10,11,14,7,4,2,3,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1OO1CCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s4;s6;s7s10;s10;s11;s2s3s8;s12;s13s15;s5;s5;s6;s6;s8;s8;s9;s9;s9;s12;s13;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.453301 0.000000 5.234019 2.236295 0.000000 2.410014 3.439159 3.159032 0.000000 3.598924 3.461911 3.524784 1.541364 0.000000 4.182421 3.420141 4.355309 2.550414 1.530258 0.000000 1.212514 4.544634 4.606037 1.552540 2.521403 2.971671 0.000000 3.176368 2.350369 2.465026 1.550088 2.565213 3.051418 2.469944 0.000000 2.776397 4.351737 3.201621 1.529214 2.515169 3.889420 2.517907 2.527424 0.000000 3.634024 4.412636 5.413292 2.955261 2.515727 1.501034 2.533823 3.514664 4.364811 0.000000 2.364759 4.860393 5.498701 2.594731 2.858964 2.531391 1.487197 3.280439 3.846952 1.407241 0.000000 4.791876 5.356978 6.652258 4.358207 3.793245 2.511743 3.809131 4.788004 5.763867 1.404758 2.428206 0.000000 2.800886 6.085144 6.793474 3.876657 4.247565 3.817494 2.481925 4.451840 4.975856 2.433877 1.406647 2.795563 0.000000 4.576896 1.382507 1.206893 2.522418 2.946422 3.480523 3.822148 1.495878 3.117170 4.414909 4.535590 5.609909 5.803189 0.000000 5.011884 6.476142 7.742918 5.212396 4.915917 3.797627 4.286461 5.642055 6.559378 2.428543 2.800074 1.395376 2.415373 6.663055 0.000000 4.193658 6.795943 7.809167 5.023494 5.103542 4.313429 3.772635 5.507960 6.232539 2.812499 2.431151 2.426224 1.393502 6.750739 1.400739 0.000000 3.713833 4.557065 4.392260 2.174875 1.109872 2.171137 2.785399 3.517126 2.714073 2.843568 3.078428 4.006702 4.332658 3.970226 5.027692 5.165633 0.000000 4.493647 3.139850 2.930388 2.186086 1.107600 2.177090 3.492736 2.849019 2.756904 3.470083 3.935976 4.650173 5.335294 2.640760 5.872072 6.161667 1.761564 0.000000 5.143512 4.062697 5.018206 3.503848 2.169124 1.109920 3.952169 4.080371 4.679071 2.159200 3.384159 2.680781 4.546307 4.274130 4.046405 4.813358 2.464181 2.517179 0.000000 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2.185103 3.504884 2.855189 2.790802 3.489766 3.957270 4.691087 5.372695 2.721321 5.926094 6.213787 1.776311 0.000000 5.233735 4.068850 5.399234 3.535193 2.183666 1.106264 3.977814 4.147806 4.724056 2.160013 3.405968 2.701506 4.585283 4.458199 4.085604 4.861449 2.477266 2.541196 0.000000 4.688267 2.628419 4.290138 2.907403 2.177415 1.108928 3.467130 2.843372 4.321873 2.162523 3.129806 3.014589 4.383538 3.152099 4.296229 4.856962 3.086297 2.475231 1.768288 0.000000 3.431897 2.430796 3.310539 2.226325 2.918624 2.857666 2.628993 1.102437 3.520937 3.129709 3.027183 4.261523 4.113862 2.141629 5.084268 5.026391 3.910907 3.316039 3.906017 2.360823 0.000000 2.935752 3.236262 2.727917 2.182007 3.525697 4.137360 2.710920 1.104346 2.696239 4.392316 3.816540 5.678236 4.785425 2.135029 6.362124 5.984571 4.330408 3.811001 5.192761 3.901589 1.792242 0.000000 3.111536 5.164722 4.207944 2.190260 2.735581 4.172757 2.860236 3.534115 1.105178 4.561028 4.036202 5.895792 5.084068 4.116006 6.650250 6.307061 2.435070 3.060422 4.794319 4.790391 4.379953 3.738722 0.000000 3.874986 3.986793 2.528271 2.194463 2.863900 4.308929 3.503048 2.785981 1.103168 5.077151 4.757632 6.480026 5.978983 2.786850 7.414365 7.202425 3.154813 2.660895 4.997486 4.537377 3.837839 2.975420 1.794125 0.000000 2.506650 4.884134 3.604037 2.191251 3.506445 4.756982 2.709818 2.840960 1.102381 4.996997 4.192374 6.384509 5.113828 3.587448 7.016546 6.474471 3.695264 3.829408 5.640055 5.065619 3.788569 2.520022 1.783263 1.792676 0.000000 5.828215 5.669791 7.303058 5.042122 4.185442 2.748501 4.725581 5.462937 6.445035 2.172858 3.438947 1.096735 3.913971 6.163399 2.174985 3.443902 4.391621 4.865486 2.503196 3.079451 4.795910 6.344047 6.523111 6.983732 7.126922 0.000000 2.458895 6.817969 7.190711 4.209185 4.883233 4.722857 2.662705 4.808068 5.054755 3.445647 2.162934 3.911848 1.095044 6.293277 3.443055 2.186422 4.910431 5.955257 5.518859 5.217627 4.525683 4.819840 5.129371 6.096016 4.938352 5.008557 0.000000 6.145567 7.579688 9.026522 6.345258 5.936814 4.726598 5.422179 6.796665 7.689632 3.450730 3.925008 2.175269 3.432230 7.855883 1.095934 2.183141 5.993411 6.849293 4.787570 5.107566 6.051078 7.404270 7.702092 8.471909 8.111193 2.501360 4.354580 0.000000 4.887817 8.057491 8.999707 6.050144 6.215530 5.469004 4.679307 6.560732 7.166490 3.949713 3.451471 3.444079 2.174728 7.925281 2.184490 1.095125 6.208454 7.286121 5.935363 5.930480 5.961585 6.819786 7.170404 8.139074 7.265337 4.348211 2.530407 2.516744 0.000000 6.387513 0.996583 2.384728 4.231173 4.075156 4.232150 5.495517 3.279181 4.899243 5.443612 5.947864 6.424525 7.249713 1.973291 7.636247 8.002384 5.092244 3.418353 4.684297 3.426574 3.409257 4.002492 5.730243 4.374418 5.496536 6.424565 7.796835 8.453625 9.031798 0.000000 1.0025003 0.3583380 0.3010235 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7208 LenP2D= 24478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.77D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -728.193295601186 -728.308548937775 -0.115253336589 -728.403040554547 -0.094491616772 -727.800280741336 0.602759813210 -728.480295356392 -0.680014615056 -728.528627102523 -0.048331746131 -728.535236640564 -0.006609538041 -728.535448745947 -0.000212105384 -728.535474837132 -0.000026091185 -728.535478253750 -0.000003416618 -728.535455302627 0.000022951123 -728.535455429617 -0.000000126990 -728.535455466185 -0.000000036568 -728.535455607894 -0.000000141709 -728.535455620697 -0.000000012803 -728.535455621283 -0.000000000586 -728.535455621315 -0.000000000032 -728.535455621327 -0.000000000012 -728.535455621 18 7.257953832579e+02 -3.907842213852e+03 1.349698342690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.35510964e-01 1.47594009e+00 -3.78447677e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003761418 -0.074878691 -0.014582581 0.014698079 0.024524795 -0.014057107 -0.058499508 -0.023505810 0.032744637 0.001520655 -0.006479222 0.009023831 -0.002296752 0.004395870 0.004957383 -0.006920645 0.012259600 0.001762464 -0.008151773 0.064760674 0.013238859 0.009432382 -0.008282364 -0.015352975 -0.008846961 -0.008321022 -0.000241418 -0.003164083 0.010046355 0.003208399 -0.000384878 -0.003998967 0.000523247 0.000069430 0.002698591 0.000641526 0.003477024 -0.011067052 -0.003821876 0.038145221 0.015920540 -0.027117904 0.009907452 0.008248944 -0.001518170 0.006568084 -0.006978259 -0.003460015 0.000731213 -0.001323576 -0.002091921 -0.000813087 -0.000431962 -0.001246390 0.001450334 -0.001450195 -0.001703755 0.000657156 -0.002462925 0.002998564 -0.007443041 -0.000174548 0.004417019 0.000633005 0.002410483 0.005600815 0.004086368 0.000251312 0.005726439 -0.001669636 0.002934246 0.000155124 0.000826574 -0.001086982 -0.002446802 -0.000967506 0.004948684 0.001884921 -0.001331722 -0.000137956 0.000203013 0.003248262 0.002079188 -0.000310374 0.004041930 -0.001941131 -0.001669496 -0.002764995 -0.002958623 0.002534543 0.074878691 0.015115702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -728.547595999068 -728.547703184175 -0.000107185107 -728.547700088637 0.000003095539 -728.547704267987 -0.000004179351 -728.547629991481 0.000074276506 -728.547630140446 -0.000000148965 -728.547630208075 -0.000000067629 -728.547630294191 -0.000000086116 -728.547630321816 -0.000000027625 -728.547630323001 -0.000000001185 -728.547630323051 -0.000000000050 -728.547630323070 -0.000000000019 -728.547630323 12 7.249776587014e+02 -3.875309948261e+03 1.333931670233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819800 -18.775617 -18.756527 -10.047126 -9.989331 -9.937039 -9.933290 -9.925855 -9.923900 -9.923677 -9.917282 -9.916998 -9.916175 -9.910504 -9.908369 -9.879560 -1.024100 -0.951920 -0.943949 -0.799415 -0.767274 -0.718088 -0.696765 -0.674866 -0.656166 -0.608973 -0.579671 -0.564823 -0.541482 -0.534073 -0.481166 -0.459361 -0.446887 -0.443629 -0.428647 -0.420006 -0.407677 -0.397686 -0.391268 -0.386581 -0.373643 -0.370991 -0.362821 -0.358773 -0.345669 -0.343503 -0.330701 -0.325250 -0.317788 -0.312780 -0.298178 -0.296593 -0.286951 -0.283116 -0.241677 -0.238263 -0.231852 -0.203647 -0.100867 -0.062692 -0.049165 -0.010077 0.029133 0.084175 0.089873 0.092992 0.095075 0.106156 0.113769 0.120063 0.126007 0.126953 0.137764 0.140924 0.146955 0.154126 0.158008 0.167645 0.177107 0.179311 0.186731 0.194258 0.200543 0.207753 0.216208 0.223201 0.233412 0.248579 0.252725 0.265244 0.272662 0.279639 0.281784 0.291021 0.310916 0.312489 0.319106 0.324775 0.332622 0.347764 0.350181 0.353937 0.360048 0.369314 0.370945 0.379765 0.392628 0.395056 0.396228 0.411691 0.416821 0.428556 0.441853 0.448004 0.458533 0.471261 0.481083 0.482470 0.503461 0.508732 0.527168 0.535316 0.544203 0.566431 0.582188 0.593611 0.601348 0.612176 0.628978 0.637121 0.669840 0.701353 0.711774 0.731632 0.751807 0.774793 0.779361 0.799943 0.813965 0.837739 0.839997 0.854636 0.868060 0.903049 0.909732 0.925544 0.958750 0.969086 0.982185 0.995481 1.012050 1.024253 1.047814 1.095867 1.108849 1.121458 1.149954 1.166639 1.175114 1.189995 1.209931 1.226022 1.248039 1.290091 1.312990 1.332826 1.368233 1.461214 1.474074 1.617259 1.686960 1.738335 22.302071 22.420877 22.509398 22.566311 22.575494 22.606755 22.641106 22.653164 22.671380 22.687662 22.700921 22.701551 22.778677 41.447962 41.526118 41.564822 29.116197 29.116877 29.116712 15.957314 15.954377 15.958582 15.954101 15.955108 15.955689 15.952507 15.955404 15.954168 15.954269 15.955962 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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 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 O 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|29 H 1S|2S|30 H 1S|2S 1.13254 0.85913 0.97620 0.86499 1.32583 1.05566 0.98417 0.43742 0.22013 0.35027 1.13239 0.85935 0.95544 0.89025 1.16223 1.01930 1.25659 0.38989 0.24576 0.51125 1.13255 0.85914 0.97819 0.85172 1.08172 1.27549 1.01639 0.23294 0.43478 0.36100 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-9.4688 31.3757 -20.6184 -7.8037 -6.8672 1.8400 7.1078 -3401.6447 -1077.2978 -431.8090 -120.1920 -15.9528 -45.6378 14.2408 41.7172 15.5525 -588.0317 -640.9547 -249.0159 -0.1974 22.8356 -5.6296 0 -728.5476303 7.995E-9 1.566E-5 0.3591738,-0.5714841,0.2123102,-3.256311,-0.7580587,0.7796179 C01 [X(C13H14O3)] 0.7455205 1.6031048 0.1775011 @ -0.000008390 -0.000002391 -0.000007799 -0.000034948 -0.000040280 0.000022130 0.000044532 0.000002296 -0.000005168 0.000030169 -0.000038719 -0.000006886 0.000000972 0.000015995 -0.000014764 0.000002273 -0.000017207 0.000010936 -0.000011946 0.000010569 0.000021637 -0.000052370 0.000038741 -0.000010972 0.000032493 0.000023929 -0.000015221 -0.000005942 -0.000016771 -0.000015212 -0.000014999 -0.000004432 0.000009539 0.000003520 0.000021709 0.000009297 0.000008829 0.000001566 -0.000007800 -0.000019022 0.000037895 -0.000000218 -0.000001109 0.000012230 0.000003347 -0.000002595 -0.000014465 -0.000008796 -0.000004040 -0.000004989 0.000008737 0.000000172 -0.000001793 0.000010840 0.000001826 0.000002127 0.000005566 -0.000001236 0.000005886 0.000002816 0.000010215 -0.000007273 0.000002629 0.000016626 -0.000002329 -0.000004121 0.000002600 -0.000016919 -0.000004452 -0.000005987 -0.000006372 -0.000002834 -0.000018752 -0.000009370 0.000002489 0.000001238 -0.000002870 0.000004229 0.000001517 -0.000000314 -0.000008383 0.000003709 -0.000002106 -0.000002087 0.000000937 -0.000001481 -0.000001755 0.000019706 0.000017139 0.000002276 204.13729999999993 AuxInfo=1/0/N:9,15,16,12,13,6,5,8,10,11,14,7,4,2,3,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1OO1CCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s4;s6;s7s10;s10;s11;s2s3s8;s12;s13s15;s5;s5;s6;s6;s8;s8;s9;s9;s9;s12;s13;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000290082 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:9,15,16,12,13,6,5,8,10,11,14,7,4,2,3,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1OO1CCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s4;s6;s7s10;s10;s11;s2s3s8;s12;s13s15;s5;s5;s6;s6;s8;s8;s9;s9;s9;s12;s13;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18789.inp" -scrdir="/scratch/" chk=000290082-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 000290082 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000241 0.000048 0.041664 0.013959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.814943e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1087.8530264015 188 440 188 58 58 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:9,15,16,12,13,6,5,8,10,11,14,7,4,2,3,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1OO1CCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s4;s6;s7s10;s10;s11;s2s3s8;s12;s13s15;s5;s5;s6;s6;s8;s8;s9;s9;s9;s12;s13;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.501060 0.000000 5.196240 2.319175 0.000000 2.452401 3.433260 3.274427 0.000000 3.689874 3.385483 3.798779 1.553797 0.000000 4.261308 3.456810 4.683974 2.585787 1.541525 0.000000 1.266325 4.585160 4.658032 1.555247 2.545616 2.994984 0.000000 3.156614 2.415214 2.481191 1.582833 2.601658 3.122010 2.470758 0.000000 2.833458 4.311087 3.248229 1.546051 2.547453 3.938392 2.540537 2.566779 0.000000 3.704945 4.549560 5.687954 2.996862 2.535580 1.519329 2.558000 3.606450 4.408258 0.000000 2.410877 4.993586 5.664967 2.622851 2.884128 2.561256 1.498124 3.347253 3.873734 1.427599 0.000000 4.856208 5.568481 6.979908 4.412980 3.827328 2.552214 3.837020 4.908655 5.813141 1.416541 2.445496 0.000000 2.828709 6.272023 6.938204 3.915567 4.288100 3.865219 2.505128 4.530925 5.003896 2.468723 1.422914 2.817262 0.000000 4.575518 1.409935 1.250722 2.581440 3.055594 3.655876 3.858580 1.513417 3.142452 4.595338 4.662507 5.837108 5.938075 0.000000 5.072934 6.729841 8.037746 5.277454 4.965019 3.854418 4.326279 5.773023 6.612355 2.462175 2.829092 1.410925 2.438255 6.889551 0.000000 4.233781 7.037548 8.022548 5.079753 5.154625 4.373890 3.807612 5.618976 6.273587 2.854593 2.457918 2.451588 1.405214 6.936029 1.418051 0.000000 3.829316 4.464112 4.642031 2.167081 1.108176 2.175682 2.813785 3.542191 2.714681 2.843995 3.088114 4.012295 4.356212 4.057591 5.048053 5.192941 0.000000 4.567464 2.954836 3.253590 2.186303 1.106510 2.185102 3.504884 2.855189 2.790802 3.489766 3.957270 4.691086 5.372695 2.721320 5.926094 6.213787 1.776311 0.000000 5.233734 4.068849 5.399234 3.535193 2.183665 1.106265 3.977813 4.147806 4.724057 2.160013 3.405968 2.701505 4.585283 4.458199 4.085603 4.861449 2.477265 2.541196 0.000000 4.688267 2.628418 4.290138 2.907403 2.177415 1.108928 3.467129 2.843372 4.321874 2.162523 3.129805 3.014589 4.383538 3.152099 4.296229 4.856961 3.086296 2.475231 1.768288 0.000000 3.431897 2.430796 3.310539 2.226326 2.918623 2.857666 2.628992 1.102437 3.520937 3.129710 3.027183 4.261524 4.113862 2.141629 5.084268 5.026391 3.910907 3.316039 3.906017 2.360824 0.000000 2.935752 3.236262 2.727916 2.182006 3.525697 4.137359 2.710919 1.104345 2.696239 4.392315 3.816539 5.678235 4.785425 2.135029 6.362123 5.984570 4.330407 3.811000 5.192760 3.901588 1.792241 0.000000 3.111536 5.164721 4.207944 2.190260 2.735581 4.172757 2.860237 3.534115 1.105178 4.561027 4.036202 5.895791 5.084068 4.116006 6.650250 6.307060 2.435070 3.060422 4.794319 4.790391 4.379953 3.738721 0.000000 3.874986 3.986792 2.528271 2.194463 2.863900 4.308929 3.503049 2.785981 1.103169 5.077151 4.757632 6.480026 5.978983 2.786850 7.414365 7.202424 3.154813 2.660895 4.997486 4.537377 3.837839 2.975420 1.794126 0.000000 2.506651 4.884133 3.604037 2.191251 3.506445 4.756982 2.709819 2.840960 1.102381 4.996996 4.192374 6.384509 5.113828 3.587448 7.016546 6.474470 3.695264 3.829408 5.640055 5.065618 3.788568 2.520022 1.783264 1.792676 0.000000 5.828215 5.669790 7.303058 5.042123 4.185442 2.748502 4.725580 5.462937 6.445036 2.172859 3.438947 1.096735 3.913970 6.163399 2.174985 3.443902 4.391621 4.865486 2.503196 3.079450 4.795910 6.344046 6.523111 6.983732 7.126922 0.000000 2.458895 6.817969 7.190711 4.209185 4.883233 4.722857 2.662705 4.808068 5.054756 3.445647 2.162934 3.911849 1.095044 6.293278 3.443055 2.186421 4.910432 5.955258 5.518859 5.217627 4.525683 4.819840 5.129371 6.096017 4.938352 5.008557 0.000000 6.145568 7.579687 9.026522 6.345258 5.936814 4.726598 5.422179 6.796665 7.689632 3.450730 3.925009 2.175270 3.432230 7.855883 1.095935 2.183142 5.993411 6.849293 4.787570 5.107566 6.051078 7.404270 7.702092 8.471910 8.111193 2.501360 4.354581 0.000000 4.887816 8.057490 8.999706 6.050144 6.215529 5.469003 4.679307 6.560731 7.166490 3.949713 3.451471 3.444079 2.174728 7.925281 2.184489 1.095125 6.208454 7.286121 5.935363 5.930479 5.961585 6.819785 7.170404 8.139074 7.265337 4.348211 2.530406 2.516744 0.000000 6.387513 0.996583 2.384727 4.231172 4.075155 4.232150 5.495516 3.279181 4.899243 5.443612 5.947863 6.424524 7.249713 1.973291 7.636247 8.002383 5.092244 3.418353 4.684297 3.426574 3.409256 4.002491 5.730243 4.374418 5.496536 6.424565 7.796835 8.453625 9.031797 0.000000 C13H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:9,15,16,12,13,6,5,8,10,11,14,7,4,2,3,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30O1OO1CCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s4;s6;s7s10;s10;s11;s2s3s8;s12;s13s15;s5;s5;s6;s6;s8;s8;s9;s9;s9;s12;s13;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0025004 0.3583380 0.3010236 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= 7750 NPrTT= 39718 LenC2= 7208 LenP2D= 24478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.77D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -728.207229252751 -728.312036435150 -0.104807182399 -728.364029097872 -0.051992662722 -727.931627078533 0.432402019339 -728.517647327361 -0.586020248828 -728.546079137806 -0.028431810445 -728.547522857125 -0.001443719319 -728.547615341996 -0.000092484871 -728.547625777161 -0.000010435165 -728.547629520343 -0.000003743182 -728.547594089449 0.000035430894 -728.547594204493 -0.000000115043 -728.547594237543 -0.000000033050 -728.547594317161 -0.000000079618 -728.547594335314 -0.000000018154 -728.547594336001 -0.000000000687 -728.547594336068 -0.000000000067 -728.547594336076 -0.000000000008 -728.547594336099 -0.000000000022 -728.547594336 19 7.249778212828e+02 -3.875310153361e+03 1.333931711340e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208692. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.11D-15 1.08D-09 XBig12= 3.24D+02 1.06D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 1.01D+02 2.37D+00. 90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 3.64D-01 6.47D-02. 90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 1.29D-04 1.09D-03. 60 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 1.79D-08 1.53D-05. 7 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 2.73D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 1.07D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 429 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.719 9.653 151.233 12.866 -9.121 92.992 324.090 34.745 330.643 30.416 -31.925 157.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1767.400S 2018-04-12T18:34:32.000+02:00 -18.81980 -18.77562 -18.75652 -10.04713 -9.98933 -9.93703 -9.93329 -9.92586 -9.92390 -9.92368 -9.91728 -9.91700 -9.91618 -9.91050 -9.90836 -9.87956 -1.02410 -0.95192 -0.94395 -0.79941 -0.76727 -0.71809 -0.69677 -0.67487 -0.65617 -0.60897 -0.57967 -0.56482 -0.54148 -0.53407 -0.48117 -0.45936 -0.44689 -0.44363 -0.42864 -0.42001 -0.40768 -0.39769 -0.39127 -0.38658 -0.37364 -0.37099 -0.36282 -0.35877 -0.34567 -0.34350 -0.33070 -0.32525 -0.31779 -0.31278 -0.29818 -0.29659 -0.28695 -0.28312 -0.24168 -0.23827 -0.23185 -0.20365 -0.10087 -0.06269 -0.04917 -0.01008 0.02913 0.08418 0.08988 0.09299 0.09508 0.10616 0.11377 0.12006 0.12600 0.12696 0.13777 0.14093 0.14696 0.15413 0.15801 0.16764 0.17711 0.17931 0.18673 0.19426 0.20054 0.20775 0.21620 0.22320 0.23341 0.24858 0.25272 0.26524 0.27265 0.27964 0.28178 0.29102 0.31092 0.31249 0.31910 0.32478 0.33262 0.34776 0.35018 0.35394 0.36004 0.36934 0.37094 0.37977 0.39263 0.39506 0.39623 0.41171 0.41684 0.42857 0.44185 0.44801 0.45855 0.47127 0.48109 0.48248 0.50349 0.50874 0.52715 0.53530 0.54420 0.56644 0.58220 0.59365 0.60135 0.61218 0.62898 0.63712 0.66984 0.70137 0.71180 0.73164 0.75181 0.77480 0.77936 0.79995 0.81397 0.83774 0.84001 0.85466 0.86806 0.90305 0.90973 0.92554 0.95875 0.96909 0.98218 0.99547 1.01205 1.02425 1.04781 1.09587 1.10884 1.12146 1.14994 1.16664 1.17511 1.18999 1.20993 1.22602 1.24803 1.29010 1.31300 1.33282 1.36824 1.46122 1.47408 1.61728 1.68697 1.73834 22.30207 22.42087 22.50940 22.56631 22.57549 22.60676 22.64111 22.65316 22.67138 22.68767 22.70092 22.70155 22.77868 41.44796 41.52611 41.56482 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.206367 -0.422431 -0.223927 0.205283 -0.490418 -0.600780 0.032408 -0.526164 -0.744696 0.378123 0.123410 -0.404396 -0.355223 0.176114 -0.228409 -0.246525 0.223228 0.223002 0.227123 0.268026 0.258085 0.260484 0.210446 0.247960 0.247492 0.238895 0.282325 0.232161 0.236578 0.378193 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 O C C C C C C C C C C C C C -0.206367 -0.044238 -0.223927 0.205283 -0.044188 -0.105631 0.032408 -0.007596 -0.038798 0.378123 0.123410 -0.165500 -0.072898 0.176114 0.003752 -0.009947 0.00000 -7.11456915e-01 -1.60582972e+00 2.69334823e-01 1.89719086e+02 9.65306577e+00 1.51232632e+02 1.28662311e+01 -9.12098244e+00 9.29923451e+01 -9.4424 -0.0003 -0.0002 0.0004 8.5553 16.1085 26.5595 34.5915 84.5626 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5405 33.9617 84.5384 111.2696 121.0357 180.8755 182.8191 199.3081 252.0172 264.3792 295.4601 327.8193 354.0592 399.8034 429.3445 440.8735 453.4595 487.4367 515.5491 527.0825 554.2342 609.9087 637.7906 663.8916 685.6807 718.8649 745.4662 776.5082 792.8792 808.7465 864.8966 889.4718 899.4634 906.6565 931.6616 958.5010 980.5483 1006.4479 1007.5643 1031.9433 1045.3249 1050.3010 1091.8196 1117.2458 1137.7346 1162.2160 1173.2151 1205.0931 1211.9228 1223.9233 1238.3644 1252.0887 1276.8928 1295.3915 1327.0666 1339.3048 1360.2437 1388.1466 1394.9799 1439.9220 1451.7547 1464.7311 1469.9087 1475.4203 1479.0931 1484.8874 1566.6662 1584.6053 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