Gaussian 09 GINC-KIMIK2069 CBGUSER 000020536 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.20269999999988 0 1 AuxInfo=1/0/N:19,18,17,16,15,14,13,12,11,10,9,20,7,4,8,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:32O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s6;s4s8;s4;s7s10;s3;s5;s6;s7;s12;s14s16;s13;s15s18;s1s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2438.inp" -scrdir="/scratch/" chk=000020536.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000020536 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 16 12 12 12 12 12 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 3 4 5 6 12 9 10 7 13 8 14 11 15 9 20 21 11 22 23 16 24 18 25 17 26 19 27 17 28 29 19 30 31 32 1.2297 1.468 1.4236 1.468 1.4238 1.42 1.3961 1.396 1.4237 1.42 1.3895 1.4062 1.3894 1.4063 1.3848 1.4624 1.0902 1.3848 1.0892 1.0883 1.4002 1.0844 1.4002 1.0844 1.3879 1.0858 1.388 1.0889 1.382 1.0861 1.0854 1.3821 1.0862 1.0852 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 4 2 2 6 2 2 9 2 2 7 3 3 8 5 5 11 6 6 9 4 4 8 4 4 11 7 7 10 3 3 16 5 5 18 6 6 17 7 7 19 12 12 17 14 14 16 13 13 19 15 15 18 1 1 8 2 2 2 3 3 3 4 4 4 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 17 17 17 18 18 18 19 19 19 20 20 20 4 5 5 6 12 12 9 10 10 7 13 13 8 14 14 11 15 15 9 20 20 8 21 21 11 22 22 10 23 23 16 24 24 18 25 25 17 26 26 19 27 27 17 28 28 16 29 29 19 30 30 18 31 31 8 32 32 115.9287 128.1612 115.9101 119.9846 125.4869 114.4584 121.5438 121.5565 116.8997 119.9909 125.4789 114.4599 120.1576 121.7121 118.107 120.1608 121.7103 118.1057 120.3551 123.5163 116.0551 121.191 119.1616 119.6126 121.193 120.8876 117.9159 120.3472 121.1001 118.471 123.4029 121.2752 115.2191 123.4058 121.2706 115.2218 121.1091 123.1282 115.7014 121.1129 120.6253 118.2469 119.9676 119.8653 120.1582 119.0495 120.4531 120.4481 119.9682 119.8625 120.1615 119.0429 120.4083 120.5114 122.777 119.2179 117.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 4 4 5 5 3 3 5 5 3 3 4 4 2 2 12 12 2 2 6 6 2 2 10 10 2 2 9 9 2 2 13 13 2 2 7 7 3 3 14 14 3 3 8 8 5 5 15 15 5 5 11 11 6 6 20 20 6 6 9 9 4 4 22 22 3 3 24 24 5 5 25 25 6 6 26 26 7 7 27 27 12 12 28 28 13 13 30 30 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 9 9 9 9 10 10 10 10 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 11 11 11 11 15 15 15 15 9 9 9 9 20 20 20 20 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 19 6 12 6 12 9 10 9 10 7 13 7 13 8 14 8 14 16 24 16 24 8 21 8 21 11 22 11 22 11 15 11 15 18 25 18 25 9 20 9 20 17 26 17 26 10 23 10 23 19 27 19 27 4 21 4 21 1 32 1 32 7 23 7 23 17 28 17 28 19 30 19 30 16 29 16 29 18 31 18 31 14 29 14 29 15 31 15 31 10.3185 -166.4612 -169.671 13.5493 -8.6411 171.3729 171.3498 -8.6363 -169.6885 13.5365 10.3219 -166.4531 -5.031 176.7587 172.0887 -6.1216 -177.552 6.3127 5.5121 -170.6232 1.5168 -176.3253 -178.4966 3.6614 1.4908 -177.8133 -178.4958 2.2 -5.0229 176.7635 172.0923 -6.1214 -177.5588 6.2886 5.5097 -170.643 -2.515 174.2411 175.7591 -7.4849 2.9084 179.9387 -175.3373 1.693 -2.5459 -179.2089 175.7313 -0.9317 2.9136 -178.5114 -175.3354 3.2395 4.4108 -177.7568 -172.579 5.2535 153.0821 -28.0613 -30.0336 148.8229 4.4509 -178.7994 -176.2249 0.5248 -1.5257 179.5603 174.8235 -4.0906 -1.5259 179.486 174.8394 -4.1487 1.4857 178.9427 -175.7545 1.7026 1.4774 179.2667 -177.1306 0.6587 -2.1687 -179.6259 176.7421 -0.7151 -2.1628 -179.9497 176.8223 -0.9647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 9414 LenP2D= 31401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.74D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00395 0.01119 0.01488 0.01643 0.01727 0.01771 0.01875 0.01931 0.01944 0.01988 0.02012 0.02019 0.02065 0.02079 0.02114 0.02126 0.02162 0.02191 0.02201 0.02208 0.02215 0.02217 0.02237 0.02253 0.02262 0.02282 0.02291 0.03646 0.07637 0.14619 0.15822 0.15948 0.15974 0.15982 0.15984 0.15993 0.15996 0.16000 0.16014 0.16076 0.16372 0.21948 0.21988 0.22239 0.22398 0.22630 0.22695 0.23287 0.24164 0.24266 0.24436 0.24540 0.24719 0.27208 0.29560 0.33723 0.34775 0.34908 0.34934 0.35007 0.35030 0.35240 0.35264 0.35350 0.35376 0.35415 0.35472 0.35507 0.36674 0.37131 0.38727 0.38950 0.40027 0.40476 0.42876 0.43445 0.44796 0.45159 0.45190 0.45418 0.45982 0.46414 0.46473 0.46737 0.47718 0.47874 0.48170 0.49175 0.56000 0.89849 RFO step: Lambda=-1.27626060D-07. 1 2 0.00125832 0.00000075 0.00000044 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.38934 2.76931 2.71624 2.76682 2.74612 2.71117 2.70128 2.72777 2.74186 2.71353 2.75464 2.70667 2.72494 2.70218 2.63469 2.80745 2.07276 2.60941 2.07061 2.07085 2.64378 2.06323 2.64656 2.06383 2.64322 2.06633 2.64229 2.07188 2.68729 2.06968 2.06976 2.69241 2.07004 2.06963 2.10554 2.05217 2.17807 2.05295 2.09231 2.13742 2.05067 2.09542 2.10695 2.08068 2.07674 2.16268 2.04094 2.07889 2.07748 2.12507 2.09532 2.09439 2.09192 2.07980 2.14836 2.05469 2.13468 2.08861 2.05896 2.10891 2.06337 2.11076 2.09853 2.07234 2.11059 2.12804 2.08196 2.07076 2.12443 2.08681 2.06975 2.12030 2.09313 2.06908 2.11390 2.06878 2.10001 2.09523 2.09190 2.09577 2.08759 2.09660 2.09792 2.10392 2.08785 2.09121 2.08146 2.10349 2.09735 2.16174 2.08064 2.04066 0.26212 -2.79738 -2.88311 0.34058 -0.22604 2.93320 2.91892 -0.20503 -2.89680 0.32809 0.24116 -2.81714 -0.10548 3.09841 2.95804 -0.12126 -3.12328 0.09430 0.09855 -2.96706 0.02981 -3.06448 -3.12917 0.05973 0.02865 -3.09442 -3.09544 0.06467 -0.10835 3.09338 2.95571 -0.12574 -3.12645 0.08721 0.09687 -2.97267 -0.09327 3.07660 2.98426 -0.12906 0.05461 -3.12724 -3.02297 0.07837 -0.07164 3.13249 3.00990 -0.06916 0.06201 -3.11359 -3.01956 0.08803 0.13394 -3.05419 -3.03441 0.06064 3.05856 -0.10185 -0.05514 3.06764 0.11309 -3.09243 -3.04753 0.03014 -0.00515 -3.12115 3.06093 -0.05507 -0.00171 -3.12192 3.06850 -0.05170 0.04077 3.13250 -3.06111 0.03062 0.03629 3.13283 -3.07069 0.02584 -0.06638 3.12511 3.04956 -0.04213 -0.06714 3.11935 3.05302 -0.04368 -0.00007 -0.00003 -0.00008 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00005 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00009 -0.00013 -0.00007 -0.00002 -0.00004 -0.00002 0.00000 -0.00001 -0.00005 -0.00006 -0.00006 0.00000 -0.00006 -0.00006 0.00004 -0.00002 -0.00005 -0.00001 0.00000 -0.00003 0.00005 -0.00003 0.00004 -0.00007 0.00003 -0.00004 0.00002 0.00000 0.00000 -0.00004 -0.00004 0.00000 -0.00004 -0.00001 0.00007 -0.00011 0.00003 -0.00002 0.00013 -0.00011 0.00001 0.00000 0.00000 -0.00002 0.00007 -0.00006 -0.00005 0.00004 0.00002 -0.00003 0.00000 0.00003 0.00007 -0.00024 0.00015 -0.00004 -0.00004 0.00009 -0.00001 -0.00020 0.00022 0.00000 -0.00020 0.00020 0.00002 -0.00011 0.00010 0.00003 -0.00009 0.00007 0.00003 -0.00031 0.00028 0.00005 -0.00019 0.00013 0.00004 -0.00005 0.00001 -0.00008 0.00004 0.00005 0.00002 -0.00004 0.00002 -0.00007 0.00004 0.00003 -0.00005 0.00004 0.00001 0.00008 0.00000 0.00024 0.00016 0.00044 0.00022 0.00029 0.00006 0.00000 0.00008 0.00017 0.00025 -0.00058 -0.00073 -0.00049 -0.00064 0.00050 0.00033 0.00042 0.00025 -0.00046 -0.00077 -0.00024 -0.00055 -0.00022 -0.00027 -0.00044 -0.00049 -0.00025 -0.00015 -0.00032 -0.00021 0.00010 0.00001 0.00018 0.00008 0.00058 0.00126 0.00074 0.00142 0.00044 0.00045 0.00028 0.00030 0.00010 0.00008 0.00000 -0.00002 0.00011 0.00006 0.00022 0.00016 -0.00006 0.00024 -0.00071 -0.00041 0.00053 0.00013 0.00120 0.00080 0.00013 0.00014 0.00018 0.00018 0.00003 0.00000 0.00019 0.00016 -0.00003 0.00003 0.00006 0.00012 0.00002 0.00016 0.00002 0.00016 0.00004 0.00011 0.00011 0.00017 -0.00026 -0.00040 -0.00023 -0.00037 -0.00009 -0.00015 -0.00015 -0.00021 -0.00008 -0.00002 -0.00009 0.00005 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00004 0.00007 0.00000 -0.00001 -0.00007 0.00000 0.00001 -0.00005 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 -0.00005 -0.00004 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00004 0.00005 -0.00007 0.00002 0.00000 0.00001 0.00001 0.00001 0.00006 -0.00007 -0.00002 0.00004 -0.00002 -0.00011 -0.00007 0.00018 0.00001 0.00001 -0.00003 0.00011 0.00017 -0.00028 -0.00003 -0.00006 0.00009 -0.00003 -0.00005 0.00008 0.00002 -0.00008 0.00007 0.00000 -0.00006 0.00005 0.00000 -0.00004 0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00004 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0.00020 0.00017 0.00003 0.00007 0.00006 0.00024 0.00023 -0.00006 0.00036 -0.00096 -0.00054 -0.00048 -0.00013 0.00045 0.00080 0.00010 0.00023 0.00004 0.00016 0.00029 0.00018 0.00039 0.00028 0.00018 0.00021 0.00016 0.00019 0.00026 0.00040 0.00000 0.00013 0.00013 0.00017 0.00015 0.00019 -0.00069 -0.00083 -0.00059 -0.00072 -0.00026 -0.00030 -0.00029 -0.00034 2.38926 2.76920 2.71602 2.76680 2.74612 2.71114 2.70123 2.72777 2.74184 2.71348 2.75463 2.70669 2.72494 2.70211 2.63456 2.80749 2.07275 2.60930 2.07061 2.07085 2.64372 2.06326 2.64652 2.06385 2.64310 2.06632 2.64222 2.07190 2.68725 2.06968 2.06972 2.69234 2.07004 2.06959 2.10549 2.05229 2.17789 2.05300 2.09230 2.13756 2.05057 2.09544 2.10701 2.08061 2.07669 2.16280 2.04087 2.07873 2.07745 2.12527 2.09531 2.09440 2.09191 2.07998 2.14829 2.05456 2.13462 2.08851 2.05914 2.10887 2.06311 2.11105 2.09855 2.07206 2.11086 2.12806 2.08179 2.07091 2.12446 2.08669 2.06984 2.12035 2.09282 2.06935 2.11395 2.06857 2.10016 2.09527 2.09187 2.09576 2.08750 2.09668 2.09793 2.10395 2.08782 2.09122 2.08139 2.10356 2.09736 2.16154 2.08076 2.04073 0.26236 -2.79747 -2.88294 0.34042 -0.22523 2.93362 2.91980 -0.20454 -2.89678 0.32808 0.24110 -2.81722 -0.10668 3.09715 2.95717 -0.12219 -3.12243 0.09504 0.09907 -2.96665 0.02888 -3.06584 -3.12970 0.05876 0.02812 -3.09489 -3.09636 0.06381 -0.10870 3.09320 2.95540 -0.12589 -3.12639 0.08727 0.09690 -2.97262 -0.09215 3.07867 2.98543 -0.12693 0.05517 -3.12640 -3.02246 0.07916 -0.07130 3.13269 3.01007 -0.06912 0.06208 -3.11353 -3.01932 0.08825 0.13388 -3.05383 -3.03537 0.06010 3.05808 -0.10198 -0.05469 3.06844 0.11319 -3.09220 -3.04749 0.03030 -0.00486 -3.12097 3.06132 -0.05479 -0.00153 -3.12171 3.06866 -0.05151 0.04103 3.13290 -3.06111 0.03076 0.03643 3.13300 -3.07054 0.02604 -0.06708 3.12428 3.04897 -0.04286 -0.06740 3.11904 3.05273 -0.04401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000017 0.006788 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.641743e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 3 4 5 6 12 9 10 7 13 8 14 11 15 9 20 21 11 22 23 16 24 18 25 17 26 19 27 17 28 29 19 30 31 32 1.2644 1.4655 1.4374 1.4641 1.4532 1.4347 1.4295 1.4435 1.4509 1.4359 1.4577 1.4323 1.442 1.4299 1.3942 1.4856 1.0969 1.3808 1.0957 1.0958 1.399 1.0918 1.4005 1.0921 1.3987 1.0935 1.3982 1.0964 1.4221 1.0952 1.0953 1.4248 1.0954 1.0952 1.1142 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 4 2 2 6 2 2 9 2 2 7 3 3 8 5 5 11 6 6 9 4 4 8 4 4 11 7 7 10 3 3 16 5 5 18 6 6 17 7 7 19 12 12 17 14 14 16 13 13 19 15 15 18 1 1 8 2 2 2 3 3 3 4 4 4 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 17 17 17 18 18 18 19 19 19 20 20 20 4 5 5 6 12 12 9 10 10 7 13 13 8 14 14 11 15 15 9 20 20 8 21 21 11 22 22 10 23 23 16 24 24 18 25 25 17 26 26 19 27 27 17 28 28 16 29 29 19 30 30 18 31 31 8 32 32 117.5805 124.794 117.6251 119.8807 122.4652 117.4949 120.0588 120.7193 119.2143 118.9883 123.9123 116.9375 119.1116 119.0308 121.7577 120.0529 119.9996 119.8579 119.1636 123.0922 117.7253 122.3084 119.6685 117.9698 120.8315 118.2222 120.9377 120.2366 118.7366 120.9278 121.9274 119.2873 118.6457 121.7212 119.5657 118.5878 121.484 119.9276 118.5493 121.1173 118.5324 120.3215 120.0481 119.8569 120.0787 119.61 120.1263 120.2017 120.5459 119.625 119.8178 119.2589 120.5213 120.1692 123.8587 119.2117 116.921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 4 4 5 5 3 3 5 5 3 3 4 4 2 2 12 12 2 2 6 6 2 2 10 10 2 2 9 9 2 2 13 13 2 2 7 7 3 3 14 14 3 3 8 8 5 5 15 15 5 5 11 11 6 6 20 20 6 6 9 9 4 4 22 22 3 3 24 24 5 5 25 25 6 6 26 26 7 7 27 27 12 12 28 28 13 13 30 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 9 9 9 9 10 10 10 10 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 11 11 11 11 15 15 15 15 9 9 9 9 20 20 20 20 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 6 12 6 12 9 10 9 10 7 13 7 13 8 14 8 14 16 24 16 24 8 21 8 21 11 22 11 22 11 15 11 15 18 25 18 25 9 20 9 20 17 26 17 26 10 23 10 23 19 27 19 27 4 21 4 21 1 32 1 32 7 23 7 23 17 28 17 28 19 30 19 30 16 29 16 29 18 31 18 31 14 29 14 29 15 31 15 15.0183 -160.2782 -165.1898 19.5137 -12.9511 168.0599 167.2418 -11.7473 -165.9743 18.798 13.8175 -161.4101 -6.0437 177.5258 169.4831 -6.9475 -178.9509 5.4028 5.6464 -169.9999 1.7077 -175.5817 -179.288 3.4225 1.6416 -177.2972 -177.3559 3.7053 -6.2082 177.2376 169.35 -7.2042 -179.1321 4.9965 5.5502 -170.3212 -5.3438 176.2762 170.9855 -7.3945 3.1289 -179.1775 -173.2033 4.4903 -4.1045 179.4786 172.4546 -3.9624 3.5528 -178.3955 -173.0081 5.0436 7.6744 -174.9923 -173.8589 3.4745 175.2425 -5.8355 -3.1594 175.7627 6.4795 -177.1832 -174.6106 1.7267 -0.2949 -178.8286 175.3783 -3.1554 -0.0981 -178.8727 175.8123 -2.9622 2.3359 179.479 -175.3886 1.7546 2.0793 179.4977 -175.9377 1.4806 -3.8035 179.0555 174.7269 -2.414 -3.847 178.7254 174.9252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.20269999999988 AuxInfo=1/0/N:19,18,17,16,15,14,13,12,11,10,9,20,7,4,8,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:32O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s6;s4s8;s4;s7s10;s3;s5;s6;s7;s12;s14s16;s13;s15s18;s1s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.072907 0.000000 4.789569 1.467992 0.000000 4.199641 1.423609 2.451377 0.000000 6.478209 1.468032 2.640689 2.451161 0.000000 3.595789 2.504230 1.423755 2.811508 3.896281 0.000000 7.008088 2.504328 3.896338 2.811269 1.423737 5.000899 0.000000 2.365947 2.858375 2.438323 2.422658 4.313663 1.389477 5.109923 0.000000 2.806618 2.460779 2.805282 1.396136 3.752407 2.406852 4.203338 1.384765 0.000000 5.006279 2.460800 3.752522 1.395985 2.805074 4.203442 2.406653 3.665512 2.379397 0.000000 6.370970 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4.900424 3.769337 5.356837 2.453479 7.771302 1.398240 6.638527 7.746656 1.424763 0.000000 1.264385 4.374033 3.894926 3.803614 5.808385 2.587818 6.589472 1.485641 2.465412 4.937342 6.201878 5.053659 6.723244 3.026987 7.999398 5.273037 4.424601 8.081561 8.659615 0.000000 2.475499 3.474052 3.943291 2.190573 4.657872 3.445969 4.891140 2.140424 1.096860 2.695223 4.071004 5.353351 5.932686 4.652186 6.286443 6.169253 5.882270 7.094845 7.259978 2.623681 0.000000 4.888785 3.479968 4.658610 2.186345 3.960261 4.904979 3.449219 4.067618 2.675183 1.095719 2.159404 5.922187 5.371103 6.307399 4.634910 7.095763 7.268938 6.169356 5.873205 4.976339 2.427570 0.000000 7.240254 3.980593 5.425501 3.456959 3.489905 6.249812 2.190806 5.897575 4.635748 2.159405 1.095845 6.313829 4.644911 7.654354 2.696297 7.681142 8.279119 4.883139 4.088723 7.095957 4.775468 2.507535 0.000000 7.090873 2.771931 2.186992 4.143672 2.803371 3.457469 4.110395 4.671370 4.897573 5.119108 5.092842 1.091813 2.454627 3.902575 4.819563 2.147991 3.424195 3.534398 4.593154 6.014541 5.973149 6.129399 6.084211 0.000000 7.501064 2.805823 2.850462 4.180441 2.191407 4.159261 3.453411 5.143673 5.143011 4.938191 4.669411 2.469770 1.092130 4.844073 3.909524 3.529670 4.594991 2.148933 3.432206 6.513540 6.160715 6.007206 5.606650 2.008759 0.000000 3.877220 4.713967 3.481252 4.953088 6.030988 2.193145 7.225231 2.761836 4.140503 6.366136 7.342329 3.907442 6.466694 1.093454 8.505830 3.421030 2.148016 7.855690 8.787061 2.680015 4.832427 6.788217 8.387750 4.993670 5.887129 0.000000 9.080565 4.687207 6.018487 4.893474 3.479076 7.212405 2.178182 7.305597 6.289265 4.062059 2.688662 6.445151 3.917044 8.486582 1.096391 7.831147 8.759979 3.435128 2.169110 8.680260 6.728302 4.769110 2.433502 5.856125 5.004402 9.401011 0.000000 7.571698 4.704602 3.464651 5.908740 5.140088 3.943564 6.517963 5.391363 6.168468 7.140765 7.380789 2.163892 4.710484 3.429130 7.272141 1.095226 2.186990 5.724832 6.939022 6.339992 7.234235 8.038953 8.418185 2.468253 3.889323 4.320490 8.319901 0.000000 6.297179 5.430201 3.965015 6.221998 6.384878 3.460428 7.766196 4.687005 5.890693 7.638591 8.288379 3.435526 6.331078 2.166539 8.811087 2.188347 1.095269 7.575755 8.736115 5.062760 6.801248 8.313049 9.372049 4.325576 5.508646 2.471240 9.824662 2.522253 0.000000 9.713750 4.719873 5.177590 5.915341 3.463821 6.557262 3.927930 7.411939 7.135360 6.169795 5.359686 4.734539 2.162878 7.294998 3.426152 5.734382 6.948497 1.095419 2.186778 8.827659 8.043814 7.236850 5.955274 3.911019 2.465081 8.347851 4.339075 5.795927 7.792421 0.000000 10.404000 5.437827 6.410578 6.210930 3.974620 7.793865 3.457320 8.301440 7.612663 5.868958 4.651477 6.341674 3.443025 8.825113 2.170245 7.576151 8.736911 2.190386 1.095201 9.750586 8.302907 6.789589 4.783054 5.511210 4.329982 9.851185 2.508082 7.784244 9.698132 2.520194 0.000000 2.053095 5.007465 4.235575 4.685393 6.433880 2.797539 7.369319 2.224298 3.452320 5.922245 7.128473 5.173333 7.179240 2.677002 8.752267 5.097811 4.013777 8.566779 9.286108 1.114205 3.728828 6.045423 8.071258 6.217115 6.808764 1.978409 9.507636 6.105994 4.447074 9.215332 10.375957 0.000000 0.5844938 0.2661533 0.1870589 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 10440 NPrTT= 54412 LenC2= 9418 LenP2D= 31312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.01D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -805.104233732769 -805.191334119062 -0.087100386293 -805.259167423411 -0.067833304349 -803.103383301214 2.155784122197 -805.144751441085 -2.041368139871 -805.350614838397 -0.205863397312 -805.363456710918 -0.012841872521 -805.365011433336 -0.001554722418 -805.365183700374 -0.000172267038 -805.365197365821 -0.000013665447 -805.365218963612 -0.000021597791 -805.365215626768 0.000003336844 -805.365219613603 -0.000003986835 -805.365219624459 -0.000000010856 -805.365219660110 -0.000000035651 -805.365219662635 -0.000000002525 -805.365219662737 -0.000000000102 -805.365219662751 -0.000000000014 -805.365219662735 0.000000000015 -805.365219663 19 8.025726297240e+02 -4.601279693021e+03 1.628917801598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17147569e+00 1.07955780e+00 2.31152034e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 6 6 6 6 6 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 -0.016390679 -0.045928226 -0.011618838 0.003011277 0.008168364 0.000370842 0.016981917 0.008671229 -0.000932832 -0.000438270 0.012553019 -0.001153095 -0.012453490 0.017113254 0.001683166 -0.004418287 0.015179546 0.004806226 0.009813070 0.005412681 -0.002719986 0.000903680 -0.041819829 0.007642720 -0.021895379 -0.003514884 -0.001230036 0.035622381 -0.022812418 -0.003009258 -0.022878953 -0.038124851 -0.003454438 0.010783555 0.013317771 -0.002064976 -0.002075973 0.017518385 0.002887666 -0.012172778 0.018488956 -0.001969619 0.017265628 0.004223078 0.000834677 0.025324820 0.004514197 -0.004220078 -0.022547618 -0.002687836 0.004371282 -0.020139048 0.016728311 0.005247871 0.020379490 -0.016604212 -0.005423501 0.000632069 0.025942072 0.005726944 -0.002602098 -0.002768291 -0.000552136 -0.005641443 -0.002794106 0.000417030 0.005752540 -0.001429190 -0.001469514 0.007476104 -0.001590801 0.000250816 -0.007133540 0.002745978 -0.000386126 -0.002660642 -0.007760053 0.000348996 -0.000586578 -0.006458821 -0.000920553 0.002657691 0.005497595 -0.001991071 -0.005621840 0.003864542 0.000817635 0.000613696 0.005811576 0.002251106 0.007016324 0.000639212 -0.000633945 -0.004577627 0.007903752 0.006093023 0.045928226 0.012689140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.388958720675 -805.388971164235 -0.000012443559 -805.388970964709 0.000000199525 -805.388971259868 -0.000000295159 -805.388971276047 -0.000000016179 -805.388971282810 -0.000000006764 -805.388971282971 -0.000000000161 -805.388971282945 0.000000000026 -805.388971282984 -0.000000000039 -805.388971283 9 8.012548972025e+02 -4.569005153701e+03 1.613553286280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759711 -9.983540 -9.939726 -9.936315 -9.935546 -9.935047 -9.931357 -9.931304 -9.926173 -9.921645 -9.919700 -9.919081 -9.918946 -9.918564 -9.918520 -9.918315 -9.918239 -9.917730 -9.917632 -9.916521 -0.948714 -0.821354 -0.796568 -0.770095 -0.742027 -0.727625 -0.697344 -0.687937 -0.669242 -0.662338 -0.606871 -0.588570 -0.570397 -0.557025 -0.552726 -0.529532 -0.488786 -0.485632 -0.472797 -0.467769 -0.438391 -0.433355 -0.419566 -0.404610 -0.401864 -0.398145 -0.387738 -0.385235 -0.377438 -0.370813 -0.362801 -0.357619 -0.352440 -0.342303 -0.336505 -0.327334 -0.320302 -0.317803 -0.300825 -0.295688 -0.280631 -0.272433 -0.246575 -0.240572 -0.210340 -0.204704 -0.201575 -0.113711 -0.084941 -0.060359 -0.053259 -0.040827 -0.007969 0.023699 0.049580 0.080081 0.091383 0.095609 0.100796 0.103236 0.114378 0.118797 0.124746 0.127703 0.132095 0.139241 0.150012 0.153744 0.168312 0.178668 0.191043 0.195962 0.200788 0.203539 0.204191 0.212906 0.218632 0.224728 0.239381 0.246415 0.251959 0.258884 0.260649 0.265212 0.273968 0.281786 0.282442 0.288768 0.294797 0.301865 0.318823 0.321165 0.324481 0.329057 0.333531 0.337983 0.340860 0.344736 0.347822 0.350024 0.359184 0.369010 0.374268 0.375282 0.380198 0.383150 0.387649 0.391164 0.398181 0.402602 0.406944 0.413260 0.419142 0.425015 0.433308 0.438767 0.445426 0.457830 0.459978 0.472993 0.476260 0.482860 0.496242 0.501617 0.507047 0.529949 0.538833 0.543917 0.554030 0.555249 0.577917 0.586716 0.601066 0.615181 0.618121 0.620676 0.633500 0.651219 0.662079 0.687995 0.690861 0.697077 0.712431 0.726661 0.741097 0.748598 0.780196 0.799102 0.814938 0.840544 0.854589 0.878367 0.916720 0.922750 0.927167 0.935632 0.947378 0.953281 0.977493 0.986984 0.990406 0.998959 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1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|31 H 1S|2S|32 H 1S|2S 1.13256 0.85913 0.97916 0.86399 1.31129 1.07809 0.96594 0.43778 0.22411 0.35858 1.17435 0.81367 0.74790 0.52368 0.90964 0.91830 0.76354 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1.17438 0.81399 0.75192 0.56780 0.91727 0.92519 0.77144 0.10277 0.17253 0.24170 1.17440 0.81411 0.75352 0.53703 0.90811 0.93352 0.76771 -0.01777 0.16133 0.23436 1.17441 0.81410 0.75438 0.54489 0.92208 0.92624 0.75744 0.07043 0.06990 0.22525 1.17440 0.81412 0.75390 0.53533 0.91886 0.91273 0.77570 -0.00584 0.14899 0.23056 1.17441 0.81412 0.75475 0.54263 0.94039 0.90132 0.76332 0.13842 0.00352 0.21440 1.17460 0.81389 0.78991 0.50031 0.93522 0.87881 0.67862 0.16609 0.09279 0.18043 0.50882 0.20826 0.51516 0.23249 0.51514 0.24231 0.51767 0.20185 0.51735 0.20477 0.51776 0.25152 0.51578 0.24047 0.51581 0.25046 0.51566 0.25102 0.51576 0.25182 0.51559 0.25071 0.51724 0.31194 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O C C C C C 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 -0.210639 0.086765 0.217991 0.454662 0.204550 0.316346 0.401491 0.155231 -0.672393 -0.473039 -0.478882 -0.412230 -0.397130 -0.426265 -0.438979 -0.266317 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AuxInfo=1/0/N:19,18,17,16,15,14,13,12,11,10,9,20,7,4,8,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:32O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s6;s4s8;s4;s7s10;s3;s5;s6;s7;s12;s14s16;s13;s15s18;s1s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000020536 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C19H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:19,18,17,16,15,14,13,12,11,10,9,20,7,4,8,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:32O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s6;s4s8;s4;s7s10;s3;s5;s6;s7;s12;s14s16;s13;s15s18;s1s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10338.inp" -scrdir="/scratch/" chk=000020536-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 000020536 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 16 12 12 12 12 12 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 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 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 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 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| 0.000140 0.000036 0.008245 0.001899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.191919e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1348.8080263672 224 528 224 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.20269999999988 AuxInfo=1/0/N:19,18,17,16,15,14,13,12,11,10,9,20,7,4,8,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:32O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s6;s4s8;s4;s7s10;s3;s5;s6;s7;s12;s14s16;s13;s15s18;s1s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.151905 0.000000 4.938100 1.465453 0.000000 4.272354 1.437374 2.482762 0.000000 6.539612 1.464138 2.596144 2.482217 0.000000 3.750411 2.526103 1.453187 2.874097 3.887498 0.000000 7.105448 2.511566 3.878645 2.850253 1.450931 5.035357 0.000000 2.428767 2.895565 2.509539 2.473373 4.341665 1.457694 5.176325 0.000000 2.845385 2.483484 2.846936 1.429454 3.790232 2.459566 4.275502 1.394219 0.000000 5.124592 2.503881 3.810783 1.443473 2.865989 4.314614 2.447732 3.772837 2.478129 0.000000 6.477459 2.886073 4.335135 2.456305 2.506003 5.185208 1.441977 4.927217 3.746187 1.380842 0.000000 6.187326 2.542251 1.434689 3.795795 3.098165 2.468831 4.484967 3.795750 4.261284 4.994801 5.255005 0.000000 7.590180 2.559607 3.126099 3.809732 1.435939 4.515476 2.460651 5.282587 4.992495 4.281357 3.782813 3.041170 0.000000 4.284871 3.827189 2.486643 4.303254 5.068423 1.432308 6.325440 2.524715 3.775177 5.741171 6.582882 2.814844 5.431260 0.000000 8.521909 3.822338 5.075526 4.278141 2.494917 6.336343 1.429931 6.578513 5.700411 3.743324 2.485371 5.420908 2.821145 7.555858 0.000000 6.500430 3.826624 2.477617 4.943412 4.486428 2.849874 5.883004 4.300724 5.108801 6.241378 6.614727 1.399031 4.296428 2.438083 6.797123 0.000000 5.679899 4.335127 2.869855 5.154209 5.314149 2.469931 6.683839 3.805293 4.918296 6.563488 7.194323 2.443748 5.348516 1.398730 7.757794 1.422052 0.000000 8.897877 3.837373 4.516033 4.943560 2.477510 5.914438 2.833995 6.636955 6.227597 5.106118 4.268827 4.308790 1.400498 6.812327 2.435649 5.488723 6.639399 0.000000 9.326807 4.342889 5.338993 5.144215 2.879606 6.710921 2.462988 7.207618 6.538585 4.900424 3.769336 5.356836 2.453479 7.771302 1.398240 6.638527 7.746656 1.424762 0.000000 1.264385 4.374034 3.894926 3.803615 5.808386 2.587817 6.589473 1.485642 2.465413 4.937342 6.201878 5.053660 6.723244 3.026987 7.999398 5.273037 4.424601 8.081561 8.659615 0.000000 2.475499 3.474053 3.943291 2.190574 4.657873 3.445969 4.891140 2.140425 1.096861 2.695223 4.071004 5.353351 5.932686 4.652186 6.286443 6.169254 5.882271 7.094845 7.259978 2.623681 0.000000 4.888785 3.479969 4.658609 2.186345 3.960261 4.904979 3.449219 4.067618 2.675182 1.095719 2.159404 5.922187 5.371103 6.307398 4.634910 7.095763 7.268938 6.169356 5.873205 4.976340 2.427570 0.000000 7.240253 3.980593 5.425500 3.456958 3.489905 6.249812 2.190805 5.897574 4.635747 2.159405 1.095845 6.313828 4.644910 7.654353 2.696297 7.681142 8.279119 4.883139 4.088723 7.095957 4.775467 2.507534 0.000000 7.090873 2.771931 2.186992 4.143671 2.803370 3.457470 4.110395 4.671370 4.897572 5.119107 5.092841 1.091813 2.454626 3.902575 4.819562 2.147992 3.424196 3.534398 4.593153 6.014542 5.973150 6.129399 6.084210 0.000000 7.501064 2.805822 2.850463 4.180441 2.191407 4.159261 3.453411 5.143672 5.143011 4.938191 4.669411 2.469769 1.092131 4.844073 3.909524 3.529670 4.594991 2.148934 3.432206 6.513540 6.160715 6.007206 5.606650 2.008758 0.000000 3.877220 4.713967 3.481252 4.953088 6.030988 2.193145 7.225230 2.761836 4.140503 6.366136 7.342329 3.907443 6.466693 1.093454 8.505830 3.421031 2.148016 7.855690 8.787061 2.680015 4.832428 6.788216 8.387749 4.993670 5.887128 0.000000 9.080565 4.687207 6.018486 4.893474 3.479076 7.212405 2.178182 7.305596 6.289265 4.062059 2.688662 6.445150 3.917044 8.486581 1.096391 7.831147 8.759979 3.435127 2.169110 8.680260 6.728302 4.769110 2.433502 5.856124 5.004402 9.401010 0.000000 7.571699 4.704602 3.464652 5.908740 5.140088 3.943565 6.517963 5.391363 6.168468 7.140766 7.380789 2.163893 4.710484 3.429130 7.272140 1.095226 2.186991 5.724832 6.939022 6.339993 7.234236 8.038954 8.418185 2.468253 3.889322 4.320490 8.319901 0.000000 6.297179 5.430201 3.965016 6.221998 6.384878 3.460428 7.766196 4.687005 5.890694 7.638591 8.288379 3.435527 6.331078 2.166540 8.811087 2.188347 1.095269 7.575756 8.736115 5.062760 6.801249 8.313049 9.372049 4.325577 5.508646 2.471240 9.824662 2.522254 0.000000 9.713750 4.719872 5.177590 5.915341 3.463821 6.557262 3.927929 7.411939 7.135360 6.169794 5.359686 4.734539 2.162878 7.294998 3.426152 5.734383 6.948497 1.095419 2.186777 8.827659 8.043815 7.236850 5.955273 3.911019 2.465081 8.347851 4.339075 5.795927 7.792421 0.000000 10.404000 5.437827 6.410578 6.210930 3.974620 7.793866 3.457320 8.301440 7.612663 5.868958 4.651477 6.341674 3.443025 8.825112 2.170245 7.576152 8.736911 2.190385 1.095201 9.750586 8.302907 6.789589 4.783054 5.511210 4.329982 9.851185 2.508082 7.784244 9.698133 2.520193 0.000000 2.053095 5.007465 4.235575 4.685393 6.433880 2.797539 7.369318 2.224298 3.452319 5.922245 7.128472 5.173333 7.179239 2.677002 8.752266 5.097811 4.013777 8.566779 9.286107 1.114204 3.728828 6.045423 8.071257 6.217115 6.808764 1.978410 9.507635 6.105995 4.447075 9.215331 10.375957 0.000000 C19H12O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.20269999999988 AuxInfo=1/0/N:19,18,17,16,15,14,13,12,11,10,9,20,7,4,8,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:32O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s6;s4s8;s4;s7s10;s3;s5;s6;s7;s12;s14s16;s13;s15s18;s1s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5844939 0.2661533 0.1870589 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= 10440 NPrTT= 54412 LenC2= 9418 LenP2D= 31312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.01D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -805.152483302994 -805.227340618674 -0.074857315679 -805.267944864202 -0.040604245528 -803.282249381723 1.985695482479 -805.169629018094 -1.887379636371 -805.368018839057 -0.198389820962 -805.385510309691 -0.017491470634 -805.388643771709 -0.003133462018 -805.388934873787 -0.000291102077 -805.388990714562 -0.000055840775 -805.388992177737 -0.000001463175 -805.388968396198 0.000023781539 -805.388968493136 -0.000000096938 -805.388968510983 -0.000000017847 -805.388968588545 -0.000000077562 -805.388968600651 -0.000000012106 -805.388968600922 -0.000000000271 -805.388968601009 -0.000000000087 -805.388968601043 -0.000000000034 -805.388968601 19 8.012549105433e+02 -4.569005115373e+03 1.613553209861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237401. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.06D-14 1.01D-09 XBig12= 1.42D+03 1.98D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.06D-14 1.01D-09 XBig12= 2.03D+02 2.10D+00. 96 vectors produced by pass 2 Test12= 1.06D-14 1.01D-09 XBig12= 1.70D+00 1.30D-01. 96 vectors produced by pass 3 Test12= 1.06D-14 1.01D-09 XBig12= 8.70D-04 1.99D-03. 79 vectors produced by pass 4 Test12= 1.06D-14 1.01D-09 XBig12= 2.66D-07 3.53D-05. 16 vectors produced by pass 5 Test12= 1.06D-14 1.01D-09 XBig12= 2.87D-11 2.98D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.01D-09 XBig12= 7.05D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 481 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.458 0.378 258.027 -4.603 7.469 85.814 784.740 29.076 610.793 -21.990 27.120 140.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2535.600S 2017-04-25T17:39:07.000+02:00 -18.75971 -9.98354 -9.93972 -9.93632 -9.93555 -9.93504 -9.93136 -9.93130 -9.92618 -9.92165 -9.91970 -9.91908 -9.91895 -9.91857 -9.91852 -9.91831 -9.91824 -9.91773 -9.91763 -9.91652 -0.94871 -0.82135 -0.79657 -0.77010 -0.74203 -0.72763 -0.69735 -0.68794 -0.66924 -0.66234 -0.60687 -0.58857 -0.57040 -0.55703 -0.55273 -0.52953 -0.48879 -0.48563 -0.47280 -0.46777 -0.43839 -0.43336 -0.41957 -0.40461 -0.40187 -0.39815 -0.38774 -0.38524 -0.37744 -0.37081 -0.36280 -0.35762 -0.35244 -0.34231 -0.33650 -0.32733 -0.32030 -0.31781 -0.30083 -0.29569 -0.28063 -0.27243 -0.24658 -0.24057 -0.21034 -0.20471 -0.20158 -0.11371 -0.08494 -0.06036 -0.05326 -0.04083 -0.00797 0.02370 0.04958 0.08008 0.09138 0.09561 0.10080 0.10324 0.11438 0.11880 0.12474 0.12770 0.13209 0.13924 0.15000 0.15375 0.16831 0.17867 0.19104 0.19597 0.20079 0.20353 0.20418 0.21290 0.21863 0.22472 0.23938 0.24642 0.25195 0.25888 0.26065 0.26519 0.27397 0.28180 0.28243 0.28875 0.29480 0.30185 0.31882 0.32115 0.32448 0.32905 0.33353 0.33795 0.34085 0.34474 0.34782 0.35002 0.35918 0.36899 0.37426 0.37528 0.38021 0.38315 0.38766 0.39116 0.39818 0.40259 0.40696 0.41326 0.41914 0.42502 0.43331 0.43877 0.44543 0.45783 0.45998 0.47299 0.47625 0.48286 0.49624 0.50162 0.50705 0.52994 0.53883 0.54392 0.55404 0.55525 0.57792 0.58671 0.60106 0.61518 0.61812 0.62068 0.63350 0.65122 0.66207 0.68799 0.69086 0.69707 0.71245 0.72667 0.74111 0.74859 0.78020 0.79910 0.81493 0.84054 0.85458 0.87836 0.91672 0.92274 0.92716 0.93562 0.94738 0.95328 0.97749 0.98700 0.99039 0.99895 1.00698 1.02759 1.05954 1.10290 1.11833 1.13306 1.14789 1.16862 1.17609 1.19623 1.21639 1.23974 1.25559 1.25939 1.28034 1.33049 1.35362 1.39104 1.42921 1.47518 1.47913 1.68353 22.23572 22.43468 22.46368 22.50269 22.53230 22.56018 22.56814 22.58640 22.62017 22.63758 22.67115 22.67596 22.70514 22.71834 22.76156 22.76622 22.77420 22.78099 22.79303 41.53415 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O C C C C C 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 -0.210625 0.086736 0.217980 0.454610 0.204721 0.316217 0.401435 0.155263 -0.672339 -0.473000 -0.478911 -0.412197 -0.397165 -0.426274 -0.438931 -0.266317 -0.259114 -0.258703 -0.247304 -0.210696 0.282923 0.252340 0.242556 0.280466 0.277882 0.230717 0.243740 0.233726 0.233314 0.232410 0.233713 0.170827 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C C C C C C C C C C C C C -0.210625 0.086736 0.217980 0.454610 0.204721 0.316217 0.401435 0.155263 -0.389416 -0.220660 -0.236355 -0.131731 -0.119283 -0.195557 -0.195191 -0.032591 -0.025800 -0.026293 -0.013591 -0.039869 0.00000 1.34428927e+00 1.17132426e+00 -1.15837715e-01 3.56457614e+02 3.78169416e-01 2.58027414e+02 -4.60332407e+00 7.46857734e+00 8.58143658e+01 -4.5630 -1.2940 -0.0004 0.0004 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