Gaussian 09 GINC-KIMIK2026 CBGUSER 000157995 EM64L-G09RevD.01 30-Aug-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 164.11649999999997 0 1 AuxInfo=1/0/N:9,10,11,8,6,7,12,5,13,3,4,2,1/E:(1,2)/CRV:7.3,8.3,9.3,12.1/rA:29OO1CCC3CCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s3;s4;s6s7;s3;s3;s4;s5;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31201.inp" -scrdir="/scratch/" chk=000157995.chk nprocshared=4 mem=7GB #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 000157995 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 4 13 13 5 6 9 10 5 7 11 12 8 14 15 8 16 17 18 19 20 21 22 23 24 25 26 27 28 13 29 1.4402 1.363 1.2187 1.5185 1.5543 1.54 1.5467 1.4959 1.5312 1.5314 1.3342 1.5349 1.0976 1.0992 1.5307 1.0988 1.097 1.0963 1.0953 1.0967 1.0963 1.0916 1.0965 1.0965 1.0964 1.0915 1.0965 1.0968 1.4634 1.0765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 4 5 5 5 6 6 9 1 1 1 5 5 7 3 3 4 3 3 3 8 8 14 4 4 4 8 8 16 6 6 6 7 7 18 3 3 3 20 20 21 3 3 3 23 23 24 4 4 4 26 26 27 5 5 13 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 6 9 10 9 10 10 5 7 11 7 11 11 4 12 12 8 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 2 12 12 109.5071 108.2529 111.2231 112.2558 110.5815 107.6312 106.8491 103.245 109.5662 105.9439 110.3078 114.8464 112.3393 120.8918 128.3389 110.3463 114.4995 110.0763 109.2788 108.9637 107.5817 106.0784 111.825 109.8621 110.3704 109.2198 110.0315 105.3233 111.5542 109.13 110.1046 109.1757 110.317 106.4136 110.9167 111.2005 112.8763 107.4459 106.3017 107.8177 111.021 111.6266 111.5321 107.2005 107.3291 107.9135 113.2301 111.172 110.2837 108.2444 107.4249 106.1691 107.2595 128.6803 123.8125 125.9012 108.9195 125.1472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 4 4 6 6 9 9 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 1 1 7 7 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 7 7 7 3 3 4 4 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 4 4 4 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 5 7 11 2 12 4 12 4 12 4 12 8 14 15 8 14 15 8 14 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 12 3 12 3 12 8 16 17 8 16 17 8 16 17 26 27 28 26 27 28 26 27 28 13 29 13 29 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 19 1 2 1 2 -8.6012 -126.1211 112.4755 -174.7136 7.2657 45.5264 -126.2562 -76.1534 112.0639 164.1842 -7.5985 -46.1603 -169.3067 74.5751 75.9137 -47.2328 -163.351 -167.7131 69.1404 -46.9778 -172.6898 -53.1846 68.1397 66.9967 -173.4981 -52.1739 -49.8609 69.6443 -169.0315 -176.2998 -56.7524 64.053 -57.2765 62.2709 -176.9237 61.5176 -178.935 -58.1296 -166.0385 7.0944 -49.0408 124.0921 79.1281 -107.739 164.1935 42.7465 -72.9662 51.1891 -70.2579 174.0294 -78.3394 160.2136 44.5009 171.5833 -66.3033 51.1819 -75.1585 46.9549 164.4401 51.9827 174.096 -68.4188 169.4839 -4.8936 -2.9995 -177.3769 54.1529 174.8713 -68.6759 177.8966 -61.3851 55.0677 -67.5162 53.2022 169.655 -55.6328 -176.3244 67.0746 66.1843 -54.5074 -171.1084 -178.6656 60.6427 -55.9583 -2.5786 179.3822 172.1397 -5.8995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5900 LenP2D= 20719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.08D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00244 0.00342 0.00503 0.00590 0.00896 0.01481 0.01627 0.01919 0.02273 0.02493 0.02734 0.04052 0.04678 0.04706 0.04807 0.04917 0.05242 0.05346 0.05387 0.05490 0.05544 0.05622 0.05826 0.06076 0.06496 0.07065 0.07547 0.07965 0.08241 0.08461 0.08610 0.09254 0.11855 0.12909 0.14041 0.15042 0.15366 0.15922 0.15996 0.16000 0.16000 0.16000 0.16023 0.16064 0.16090 0.16306 0.17849 0.19599 0.22694 0.25608 0.26126 0.26742 0.27542 0.28099 0.28403 0.28697 0.29239 0.29842 0.31214 0.31608 0.33782 0.33839 0.33959 0.34019 0.34051 0.34058 0.34071 0.34081 0.34088 0.34098 0.34101 0.34199 0.34574 0.34669 0.35398 0.36627 0.38582 0.42128 0.59271 0.92956 RFO step: Lambda=-9.94862774D-07. 1 2 3 0.00127377 0.00000164 0.00000000 0.00000168 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.84342 2.70615 2.35276 2.87682 2.97483 2.94726 2.92815 2.90182 2.92595 2.91795 2.57686 2.92311 2.09318 2.09577 2.92843 2.09152 2.08852 2.09060 2.09280 2.08916 2.08761 2.08216 2.08881 2.08806 2.08926 2.08315 2.08429 2.08472 2.80248 2.05846 1.90039 1.85478 1.95527 1.93727 1.92529 1.90408 1.88690 1.81391 1.90707 1.83116 1.90407 2.02306 1.97346 2.11930 2.25126 1.90187 1.99524 1.88965 1.88640 1.92442 1.89625 1.86740 1.92606 1.88939 1.91473 1.91614 1.93986 1.87635 1.95294 1.90433 1.92693 1.90295 1.92191 1.85180 1.90541 1.93522 1.96940 1.88610 1.87970 1.88546 1.91882 1.94549 1.94356 1.88398 1.88000 1.88974 1.95344 1.93659 1.89031 1.89891 1.89177 1.89133 1.93307 2.23480 2.11422 2.13146 1.87322 2.27817 -0.06445 -2.09502 2.06733 -3.11356 0.05299 0.84535 -2.12107 -1.25851 2.05825 2.91346 -0.05296 -0.84093 -2.99334 1.27281 1.28219 -0.87023 -2.88726 -2.93078 1.19999 -0.81704 -3.05590 -0.97986 1.13788 1.16488 -3.04227 -0.92452 -0.91581 1.16023 -3.00521 -3.05532 -0.96686 1.14561 -1.01724 1.07122 -3.09949 1.07683 -3.11791 -1.00543 -2.94446 0.05341 -0.91179 2.08607 1.33958 -1.94575 2.88176 0.78440 -1.25831 0.90939 -1.18797 3.05250 -1.36913 2.81670 0.77399 2.95068 -1.20764 0.86622 -1.34319 0.78167 2.85553 0.87394 2.99880 -1.21053 2.96047 -0.13058 -0.02322 -3.11427 0.98750 3.09484 -1.15969 3.12104 -1.05480 0.97386 -1.12079 0.98655 3.01521 -0.99852 -3.10666 1.15151 1.08268 -1.02547 -3.05048 -3.12687 1.04817 -0.97684 -0.01848 -3.13227 3.07662 -0.03717 -0.00029 0.00007 -0.00022 0.00004 -0.00002 -0.00011 -0.00003 -0.00016 0.00011 -0.00005 0.00018 0.00005 0.00003 0.00002 -0.00003 0.00005 0.00008 0.00002 0.00002 0.00005 0.00005 0.00004 0.00003 0.00004 0.00003 0.00002 0.00007 0.00005 0.00014 0.00000 0.00016 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00004 0.00008 -0.00008 0.00005 -0.00009 0.00005 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00005 0.00000 0.00004 -0.00002 -0.00004 -0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00011 0.00003 -0.00005 -0.00003 -0.00007 -0.00008 -0.00005 0.00013 0.00006 -0.00014 0.00008 -0.00002 0.00000 0.00008 0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00004 -0.00005 -0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00004 -0.00002 -0.00003 0.00002 0.00005 0.00004 -0.00004 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00067 -0.00021 -0.00042 -0.00016 -0.00017 -0.00028 -0.00001 -0.00069 -0.00007 -0.00047 -0.00014 0.00006 -0.00011 -0.00004 -0.00027 -0.00001 0.00001 -0.00012 -0.00002 -0.00008 -0.00002 -0.00004 -0.00010 0.00001 -0.00003 -0.00010 0.00006 0.00002 0.00000 -0.00012 -0.00010 0.00013 -0.00012 0.00008 0.00007 -0.00017 0.00000 0.00023 -0.00007 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-0.00074 -0.00102 -0.00094 -0.00062 -0.00091 -0.00082 -0.00079 -0.00107 -0.00098 0.00040 0.00056 0.00034 0.00106 0.00121 0.00099 0.00025 0.00041 0.00019 0.00098 -0.00142 -0.00006 -0.00246 2.84217 2.70636 2.35227 2.87685 2.97467 2.94663 2.92796 2.90083 2.92639 2.91758 2.57712 2.92324 2.09323 2.09581 2.92825 2.09169 2.08877 2.09061 2.09283 2.08928 2.08775 2.08226 2.08888 2.08816 2.08931 2.08317 2.08452 2.08489 2.80287 2.05843 1.90076 1.85488 1.95504 1.93777 1.92530 1.90380 1.88680 1.81410 1.90724 1.83164 1.90344 2.02397 1.97248 2.11970 2.25073 1.90211 1.99506 1.88981 1.88660 1.92448 1.89612 1.86730 1.92663 1.88954 1.91454 1.91633 1.93985 1.87560 1.95300 1.90430 1.92672 1.90271 1.92215 1.85198 1.90590 1.93519 1.96971 1.88591 1.87943 1.88512 1.91877 1.94556 1.94386 1.88382 1.87999 1.88957 1.95368 1.93758 1.89050 1.89867 1.89129 1.89055 1.93269 2.23413 2.11521 2.13173 1.87282 2.27836 -0.06422 -2.09424 2.06890 -3.11211 0.05228 0.84600 -2.12126 -1.25781 2.05812 2.91410 -0.05315 -0.84065 -2.99313 1.27296 1.28224 -0.87024 -2.88733 -2.93101 1.19970 -0.81740 -3.05824 -0.98214 1.13535 1.16255 -3.04454 -0.92704 -0.91774 1.15835 -3.00734 -3.05759 -0.96932 1.14319 -1.01926 1.06901 -3.10166 1.07460 -3.12032 -1.00781 -2.94469 0.05377 -0.91202 2.08645 1.33817 -1.94655 2.88156 0.78353 -1.25826 0.90921 -1.18882 3.05257 -1.36920 2.81596 0.77416 2.94734 -1.21041 0.86319 -1.34553 0.77991 2.85352 0.87061 2.99605 -1.21353 2.96043 -0.12955 -0.02403 -3.11401 0.98676 3.09382 -1.16063 3.12042 -1.05570 0.97304 -1.12158 0.98548 3.01422 -0.99812 -3.10611 1.15185 1.08373 -1.02425 -3.04948 -3.12662 1.04858 -0.97665 -0.01750 -3.13369 3.07656 -0.03963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000051 0.006371 0.001274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.475571e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 4 13 13 5 6 9 10 5 7 11 12 8 14 15 8 16 17 18 19 20 21 22 23 24 25 26 27 28 13 29 1.5047 1.432 1.245 1.5223 1.5742 1.5596 1.5495 1.5356 1.5483 1.5441 1.3636 1.5468 1.1077 1.109 1.5497 1.1068 1.1052 1.1063 1.1075 1.1055 1.1047 1.1018 1.1054 1.105 1.1056 1.1024 1.103 1.1032 1.483 1.0893 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 4 5 5 5 6 6 9 1 1 1 5 5 7 3 3 4 3 3 3 8 8 14 4 4 4 8 8 16 6 6 6 7 7 18 3 3 3 20 20 21 3 3 3 23 23 24 4 4 4 26 26 27 5 5 13 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 6 9 10 9 10 10 5 7 11 7 11 11 4 12 12 8 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 2 12 12 108.8842 106.271 112.029 110.9976 110.3112 109.0959 108.1112 103.9294 109.2671 104.9175 109.095 115.9129 113.0709 121.4271 128.9876 108.9692 114.3186 108.2692 108.0829 110.2613 108.6471 106.994 110.3549 108.2541 109.7059 109.7866 111.1455 107.5067 111.8951 109.1099 110.4052 109.031 110.1171 106.1001 109.1718 110.8798 112.8385 108.0654 107.6988 108.0291 109.9403 111.4683 111.358 107.9441 107.7163 108.2741 111.9239 110.9585 108.3068 108.7994 108.3903 108.3653 110.7565 128.0446 121.1359 122.1238 107.3278 130.5295 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 13 13 13 4 4 6 6 9 9 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 1 1 7 7 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 7 7 7 3 3 4 4 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 4 4 4 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 5 7 11 2 12 4 12 4 12 4 12 8 14 15 8 14 15 8 14 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 12 3 12 3 12 8 16 17 8 16 17 8 16 17 26 27 28 26 27 28 26 27 28 13 29 13 29 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 19 1 2 1 -3.693 -120.0357 118.4493 -178.3937 3.036 48.4351 -121.5286 -72.1072 117.9291 166.929 -3.0346 -48.1815 -171.5059 72.9269 73.464 -49.8604 -165.4276 -167.9214 68.7542 -46.8129 -175.0899 -56.142 65.1959 66.7428 -174.3092 -52.9713 -52.4719 66.476 -172.1861 -175.0568 -55.3971 65.6388 -58.2833 61.3763 -177.5878 61.6976 -178.6428 -57.6069 -168.7049 3.0599 -52.2415 119.5232 76.7522 -111.483 165.1127 44.9429 -72.096 52.1043 -68.0654 174.8956 -78.4451 161.3851 44.3462 169.0618 -69.1924 49.6309 -76.9592 44.7867 163.6099 50.0729 171.8188 -69.358 169.6225 -7.4819 -1.3304 -178.4347 56.5794 177.3213 -66.4454 178.8226 -60.4354 55.7979 -64.2167 56.5252 172.7585 -57.2111 -177.9988 65.9768 62.0328 -58.7549 -174.7794 -179.1565 60.0558 -55.9686 -1.0587 -179.4657 176.2772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:9,10,11,8,6,7,12,5,13,3,4,2,1/E:(1,2)/CRV:7.3,8.3,9.3,12.1/rA:29OO1CCC3CCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s3;s4;s6s7;s3;s3;s4;s5;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300199 0.000000 3.741345 4.867249 0.000000 1.440188 3.468733 2.622245 0.000000 2.301980 3.422490 1.518513 1.495913 0.000000 4.175262 5.662239 1.554266 2.977115 2.489999 0.000000 2.428090 4.527703 3.030823 1.531169 2.484377 2.534755 0.000000 3.773701 5.729034 2.598101 2.535754 2.889591 1.534873 1.530661 0.000000 4.555798 5.783385 1.539976 3.303789 2.523979 2.543641 3.873742 3.242452 0.000000 4.771097 5.293994 1.546721 3.934914 2.545063 2.502876 4.348309 3.901080 2.478846 0.000000 2.373010 4.305831 3.386289 1.531442 2.551134 3.874428 2.544079 3.225952 3.368543 4.811922 0.000000 2.300601 2.383270 2.568983 2.325058 1.334243 3.623093 3.441977 4.112083 3.565908 2.961580 3.366429 0.000000 1.362999 1.218658 3.740441 2.289733 2.253968 4.508759 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2.187944 4.339788 3.498105 2.854654 4.699819 3.733107 1.105535 2.677081 4.431800 4.562374 5.787224 2.545962 3.757501 5.323637 5.503355 4.527659 3.443394 0.000000 4.769468 5.812124 2.209289 3.664359 2.793949 3.539278 4.590777 4.189908 1.104717 2.819626 3.538485 3.609266 4.729922 3.761681 4.362944 5.251504 5.361697 5.216999 3.923075 1.788872 0.000000 4.550471 6.221072 2.231686 3.132319 2.892244 2.797285 3.599763 2.917986 1.101830 3.501302 2.823022 4.141513 5.008689 2.951975 3.858127 4.478956 4.186386 3.876328 2.327476 1.782381 1.785465 0.000000 5.840071 6.490067 2.188843 4.815921 3.486116 2.761925 5.047828 4.266677 2.762408 1.105353 5.594796 4.056520 5.488844 2.602026 2.914534 5.168230 6.097361 4.886833 4.612416 2.457835 3.206102 3.745701 0.000000 4.817277 5.074292 2.207972 4.171038 2.768486 2.810735 4.463071 4.185893 3.499986 1.104952 5.315116 2.862260 4.219140 3.252757 2.459469 4.268405 5.568081 4.819951 4.848807 3.720137 3.825336 4.387873 1.787540 0.000000 5.090589 5.317640 2.207062 4.357639 2.848017 3.524301 5.102679 4.801501 2.749745 1.105587 5.063995 2.969377 4.445405 3.824243 3.705902 5.238933 6.147314 5.664521 5.113864 2.972733 2.599795 3.807627 1.785464 1.791467 0.000000 3.401379 5.483942 3.372198 2.206934 3.035769 3.678224 2.787699 2.930456 2.977985 4.872353 1.102356 4.142226 4.353071 4.254015 4.563917 3.847814 2.889332 3.861018 2.317369 3.880460 3.302150 2.125740 5.424784 5.480516 5.169105 0.000000 2.742458 4.326021 3.663701 2.195258 2.785616 4.519124 3.531807 4.141449 3.426136 4.895213 1.102958 3.369856 3.368580 5.271308 5.219072 4.336471 3.777296 5.175720 3.859700 4.498860 3.215458 3.025897 5.690672 5.434019 4.859937 1.793136 0.000000 2.535239 4.663417 4.454275 2.161348 3.513182 4.743764 2.882910 3.808932 4.472532 5.875756 1.103186 4.192740 3.768502 5.558853 5.359572 3.739480 2.599273 4.612982 3.548575 5.484693 4.626593 3.815672 6.634442 6.246386 6.112314 1.788726 1.788932 0.000000 3.375862 2.855558 3.013217 3.428824 2.208344 4.132793 4.417560 4.914265 4.074168 2.785635 4.464895 1.089290 2.248652 4.973641 4.002271 4.262597 5.366878 5.792333 5.470698 4.819537 3.890720 4.762359 3.871430 2.534611 2.550228 5.086987 4.252543 5.245122 0.000000 1.1780216 0.6897188 0.5592851 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5879 LenP2D= 20615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.21D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.113242971624 -578.121168675916 -0.007925704292 -578.318611792165 -0.197443116249 -577.642702757444 0.675909034721 -578.389639587070 -0.746936829626 -578.448687645762 -0.059048058692 -578.451651284840 -0.002963639078 -578.451764205485 -0.000112920646 -578.451780816017 -0.000016610532 -578.451673593152 0.000107222864 -578.451673653801 -0.000000060649 -578.451673791435 -0.000000137633 -578.451673981292 -0.000000189858 -578.451674003280 -0.000000021987 -578.451674004042 -0.000000000762 -578.451674004095 -0.000000000053 -578.451674004092 0.000000000003 -578.451674004111 -0.000000000019 -578.451674004 18 5.764195089280e+02 -3.079387555430e+03 1.058566065293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.53060882e+00 -2.96486633e-01 -2.79239739e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026259107 -0.035086966 0.001985850 0.050277925 0.005433162 0.007407363 -0.006096613 0.007157208 0.001682573 -0.018126950 -0.015988477 -0.004236388 -0.043857602 0.006936764 -0.001038268 -0.000084536 -0.006246228 0.003270117 -0.000695718 -0.008236294 0.006452689 -0.000627096 0.002663873 -0.001927984 -0.002450114 -0.002355480 -0.006222244 0.005698906 -0.000021107 0.000579986 0.002318986 -0.002831433 -0.008381740 0.002351237 0.005515259 0.002188585 -0.009460994 0.033538668 0.000077864 -0.006113572 0.003267260 -0.002425284 0.002738369 0.003831849 0.005278563 0.002992024 0.004998120 0.003936087 0.002904229 -0.005276500 -0.003140922 -0.002644973 -0.003789751 0.004100024 -0.002788749 -0.003505796 -0.006718213 -0.005241172 0.002948345 0.002391174 0.003177444 0.002967254 -0.003626439 0.000895120 -0.007232741 -0.002877957 -0.005777039 -0.001248952 -0.000594215 0.003319852 0.000677169 0.005225483 0.002363132 0.004206793 -0.004145452 -0.006929965 -0.000571709 -0.000454216 0.000662881 0.005071174 -0.002813750 0.002601168 -0.004210133 0.003838783 0.002334713 0.007388669 0.000187932 0.050277925 0.010466333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -578.465045883294 -578.465084936972 -0.000039053678 -578.465079609982 0.000005326989 -578.465085676320 -0.000006066338 -578.465004300017 0.000081376303 -578.465004372844 -0.000000072827 -578.465004487863 -0.000000115019 -578.465004578458 -0.000000090595 -578.465004616278 -0.000000037820 -578.465004616494 -0.000000000217 -578.465004616545 -0.000000000050 -578.465004616548 -0.000000000003 -578.465004617 12 5.755343821938e+02 -3.052507212337e+03 1.045742634224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 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 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 -18.789851 -18.746570 -10.015744 -9.980560 -9.942391 -9.939284 -9.919350 -9.912578 -9.912232 -9.911526 -9.902217 -9.902096 -9.898317 -0.989638 -0.927074 -0.791203 -0.733027 -0.722091 -0.686151 -0.633382 -0.628652 -0.606119 -0.551395 -0.538815 -0.514155 -0.479328 -0.448770 -0.434501 -0.419603 -0.405108 -0.401885 -0.395862 -0.381309 -0.372306 -0.360298 -0.355406 -0.354937 -0.348003 -0.340151 -0.327898 -0.322282 -0.315614 -0.311128 -0.298201 -0.294416 -0.280493 -0.250259 -0.235955 -0.214994 -0.079344 0.023917 0.048100 0.059011 0.074411 0.093636 0.098628 0.100433 0.109316 0.112580 0.118686 0.127455 0.130945 0.133858 0.136992 0.149379 0.152464 0.158591 0.164347 0.169377 0.176992 0.185648 0.188921 0.193613 0.199997 0.211338 0.216634 0.217413 0.240659 0.243299 0.254396 0.262957 0.275124 0.290287 0.294683 0.298285 0.304449 0.321574 0.329819 0.334122 0.358253 0.361438 0.375200 0.385541 0.389492 0.397465 0.406877 0.414368 0.426806 0.441747 0.448455 0.459396 0.478698 0.498688 0.506499 0.512592 0.523344 0.530850 0.551310 0.598851 0.635566 0.636652 0.644953 0.658718 0.687899 0.780828 0.784746 0.795241 0.820339 0.851451 0.868622 0.882085 0.907276 0.916514 0.924388 0.937985 0.976055 0.983073 1.016578 1.044832 1.056791 1.081049 1.083068 1.108299 1.124472 1.129241 1.148564 1.154409 1.159413 1.182073 1.208720 1.229106 1.252381 1.279849 1.345340 1.375861 1.409446 1.438810 1.682384 1.802373 22.357518 22.474686 22.547857 22.566800 22.593574 22.616006 22.642622 22.650659 22.665291 22.711631 22.736793 41.537789 41.577785 29.115540 29.117121 15.956780 15.959109 15.959562 15.953575 15.952799 15.958230 15.957379 15.956717 15.956206 15.955522 15.956042 2.422601 2.692448 1.463371 1.451960 1.654827 1.471220 1.339900 1.410694 1.506974 1.444745 1.586211 1.590648 1.397105 1.143754 1.111369 1.237629 1.098025 1.146546 1.104450 1.173199 1.687396 1.084133 1.690388 1.245235 1.301783 1.324993 1.299051 1.333376 1.559404 1.386313 1.191748 1.668003 1.564536 1.724025 2.080222 2.424325 1.849758 2.015414 2.052111 1.117705 1.089919 1.205520 1.195922 1.178541 1.133718 1.262443 1.303011 0.973820 1.483841 1.342339 1.163525 1.664039 1.353317 0.955272 1.161195 1.344487 1.323620 1.447832 1.264563 1.309716 1.575582 1.380239 1.350462 1.393203 1.520859 1.894307 1.405423 1.431024 1.386261 1.357655 1.511104 1.346464 1.590013 1.567199 1.406078 2.021290 1.842113 1.950461 1.714899 2.740143 2.200563 2.185401 2.425348 1.574193 1.928101 1.873175 2.195956 1.984497 2.140257 2.502150 2.268529 2.573693 2.213697 2.348215 1.781781 1.885428 1.817256 1.961328 2.349943 2.076620 2.467937 2.208345 2.405355 2.542803 2.683572 2.702293 2.720493 2.894212 3.028521 2.792041 3.029690 3.022241 3.073268 2.978194 3.098741 2.673336 2.671910 2.656317 2.721963 2.701833 2.749051 2.817675 2.702015 2.750466 2.678734 2.951750 2.963260 2.797898 2.747599 2.793777 2.803880 2.917131 2.965431 3.321195 5.094896 5.427558 57.411438 57.407400 57.410148 57.404690 57.395717 57.390436 57.396557 57.400836 57.376607 57.397954 57.395837 105.847195 105.839572 5.755343821938D+02 PT1070.700S 2017-08-30T21:23:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.208928 -0.206867 0.205693 0.171467 0.388557 -0.454359 -0.453695 -0.464609 -0.740829 -0.759939 -0.736200 -0.557638 0.120706 0.217173 0.215735 0.232956 0.232282 0.227218 0.212431 0.227125 0.228849 0.219297 0.224614 0.226645 0.221346 0.219555 0.238004 0.256146 0.297265 0.00000 -9.93928 -9.91935 -9.91258 -9.91223 -9.91153 -9.90222 -9.90210 -9.89832 -0.98964 -0.92707 -0.79120 -0.73303 -0.72209 -0.68615 -0.63338 -0.62865 -0.60612 -0.55139 -0.53882 -0.51416 -0.47933 -0.44877 -0.43450 -0.41960 -0.40511 -0.40188 -0.39586 -0.38131 -0.37231 -0.36030 -0.35541 -0.35494 -0.34800 -0.34015 -0.32790 -0.32228 -0.31561 -0.31113 -0.29820 -0.29442 -0.28049 -0.25026 -0.23595 -0.21499 -0.07934 0.02392 0.04810 0.05901 0.07441 0.09364 0.09863 0.10043 0.10932 0.11258 0.11869 0.12745 0.13095 0.13386 0.13699 0.14938 0.15246 0.15859 0.16435 0.16938 0.17699 0.18565 0.18892 0.19361 0.20000 0.21134 0.21663 0.21741 0.24066 0.24330 0.25440 0.26296 0.27512 0.29029 0.29468 0.29828 0.30445 0.32157 0.32982 0.33412 0.35825 0.36144 0.37520 0.38554 0.38949 0.39746 0.40688 0.41437 0.42681 0.44175 0.44846 0.45940 0.47870 0.49869 0.50650 0.51259 0.52334 0.53085 0.55131 0.59885 0.63557 0.63665 0.64495 0.65872 0.68790 0.78083 0.78475 0.79524 0.82034 0.85145 0.86862 0.88208 0.90728 0.91651 0.92439 0.93799 0.97605 0.98307 1.01658 1.04483 1.05679 1.08105 1.08307 1.10830 1.12447 1.12924 1.14856 1.15441 1.15941 1.18207 1.20872 1.22911 1.25238 1.27985 1.34534 1.37586 1.40945 1.43881 1.68238 1.80237 22.35752 22.47469 22.54786 22.56680 22.59357 22.61601 22.64262 22.65066 22.66529 22.71163 22.73679 41.53779 41.57779 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 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0.27889 -0.25504 0.17986 1.02844 0.27498 -1.34800 0.11912 1.06220 2.37547 0.48729 0.59000 0.40510 -0.35289 0.01326 0.21549 -0.54413 0.68096 0.79725 0.28005 -1.26692 -0.12667 -1.30251 -0.43087 -0.11799 0.69863 -0.62476 0.80467 -0.12787 0.49491 1.01610 0.39765 0.41016 0.91082 0.51024 0.71639 -0.62660 -0.27407 -3.40366 -0.01796 -2.97394 -0.79890 0.24224 0.04902 -0.14164 -0.05565 -0.01920 0.05656 -0.11175 0.01912 0.00607 0.00595 -0.00819 0.01311 -0.10476 -0.03047 0.02746 0.04110 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13249 0.85915 0.95631 0.92092 1.04062 1.09528 1.25263 0.25126 0.29178 0.44799 1.13254 0.85914 0.97980 0.84655 1.08007 1.27155 1.02135 0.23137 0.42801 0.36690 1.17437 0.81391 0.72405 0.53276 0.84269 0.87298 0.85774 0.04246 -0.03759 -0.01181 1.17451 0.81376 0.74232 0.55841 0.69606 0.90630 0.89710 -0.02853 0.01837 0.06916 1.17450 0.81377 0.76084 0.42077 0.92860 0.89405 0.71936 -0.14248 -0.13448 0.18222 1.17433 0.81416 0.72242 0.65468 0.90447 0.85440 0.88736 0.20062 0.06248 0.15861 1.17430 0.81417 0.72474 0.64396 0.86304 0.90745 0.89099 0.07411 0.18814 0.15554 1.17428 0.81424 0.72080 0.64031 0.86048 0.87494 0.92400 0.09264 0.11121 0.23384 1.17426 0.81425 0.72433 0.71209 0.90689 0.92795 0.86815 0.21227 0.23038 0.14802 1.17425 0.81425 0.72365 0.72163 0.92181 0.86758 0.91810 0.23423 0.14081 0.22827 1.17423 0.81426 0.72684 0.69746 0.93391 0.92213 0.86010 0.21495 0.23023 0.14071 1.17433 0.81402 0.74567 0.60625 0.88892 0.94827 0.79837 0.04952 0.23983 0.26596 1.17464 0.81393 0.80247 0.26269 0.90474 0.79480 0.74464 0.07497 0.12156 0.15910 0.51358 0.27535 0.51274 0.27588 0.51034 0.26056 0.51328 0.25853 0.51282 0.26393 0.51478 0.27953 0.51045 0.26810 0.50998 0.26403 0.51512 0.26778 0.51062 0.26972 0.51110 0.26436 0.51049 0.26908 0.51233 0.27867 0.50913 0.25514 0.50747 0.23877 0.51106 0.20403 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.248432 -0.217274 0.188448 0.152537 0.382838 -0.433520 -0.436431 -0.446740 -0.718583 -0.744568 -0.714824 -0.531152 0.146452 0.211068 0.211381 0.229095 0.228190 0.223253 0.205689 0.221453 0.225996 0.217101 0.219662 0.224543 0.220425 0.209001 0.235724 0.253768 0.284903 0.00000 -2.64887727e+00 -1.90879960e-01 -3.10368826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7328 -0.4852 -0.7889 6.7962 -97.4933 -75.1973 -76.6945 -1.8727 -3.2321 -0.0883 -14.3649 7.9311 6.4338 -1.8727 -3.2321 -0.0883 -58.3836 0.8336 5.8268 3.8244 -9.0418 -8.9003 9.8808 -1.9173 0.5843 -0.4572 -1861.9468 -902.2975 -468.3364 -41.8236 -55.0348 20.6176 -14.0168 -19.2349 -18.0172 -444.1350 -350.2572 -230.0185 -14.3336 -9.3776 7.5145 0 -578.4650046 7.661E-9 1.261E-4 -10.6799769,5.8965686,4.7834083,-1.3923149,-2.4029736,-0.06562 C01 [X(C11H16O2)] -2.6488773 -0.19088 -0.3103688 @ -0.000430013 -0.000041405 -0.000091131 -0.000196530 -0.000074614 -0.000093627 -0.000014000 0.000070474 -0.000057609 0.000485598 0.000282732 -0.000148573 -0.000108443 -0.000434935 0.000031743 -0.000006165 0.000086632 -0.000028245 -0.000245159 0.000070035 -0.000055338 0.000065310 -0.000070748 -0.000003080 0.000076597 0.000024267 0.000236289 -0.000008615 -0.000086745 -0.000040260 -0.000105881 0.000040649 0.000242346 0.000079567 0.000242649 -0.000044299 0.000455277 0.000023873 0.000145481 -0.000024540 0.000002405 0.000015400 0.000006039 -0.000014212 0.000035601 0.000050019 -0.000041399 0.000046593 0.000049635 -0.000073477 -0.000000711 0.000016293 -0.000006248 0.000028814 -0.000026336 0.000012567 -0.000020534 -0.000055032 0.000004537 -0.000016288 0.000006848 0.000028464 -0.000033821 -0.000014731 -0.000023778 -0.000041834 -0.000025877 0.000002557 0.000020363 0.000016270 0.000010164 0.000047537 0.000017066 0.000035425 0.000015521 -0.000015343 -0.000027615 -0.000030264 0.000010817 -0.000008613 -0.000116945 0.000029608 -0.000031609 -0.000062817 -0.000088278 -0.000002033 0.000019685 164.11649999999997 AuxInfo=1/0/N:9,10,11,8,6,7,12,5,13,3,4,2,1/E:(1,2)/CRV:7.3,8.3,9.3,12.1/rA:29OO1CCC3CCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s3;s4;s6s7;s3;s3;s4;s5;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000157995 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:9,10,11,8,6,7,12,5,13,3,4,2,1/E:(1,2)/CRV:7.3,8.3,9.3,12.1/rA:29OO1CCC3CCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s3;s4;s6s7;s3;s3;s4;s5;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30324.inp" -scrdir="/scratch/" chk=000157995-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000157995 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000529 0.000126 0.046884 0.011329 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.188065e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.7652002941 162 376 162 49 49 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 29 29 29 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 0 164.11649999999997 AuxInfo=1/0/N:9,10,11,8,6,7,12,5,13,3,4,2,1/E:(1,2)/CRV:7.3,8.3,9.3,12.1/rA:29OO1CCC3CCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s3;s4;s6s7;s3;s3;s4;s5;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344552 0.000000 3.845204 5.002266 0.000000 1.504674 3.577948 2.667083 0.000000 2.394670 3.554864 1.522349 1.535575 0.000000 4.261554 5.735208 1.574211 3.002201 2.477618 0.000000 2.489767 4.574164 3.089131 1.548349 2.512164 2.565532 0.000000 3.846253 5.794999 2.622293 2.543231 2.886738 1.546843 1.549660 0.000000 4.647404 5.972200 1.559621 3.331592 2.555590 2.571970 3.915038 3.244906 0.000000 4.858519 5.393621 1.549512 3.973258 2.531611 2.544630 4.408884 3.944089 2.517122 0.000000 2.417546 4.468557 3.437198 1.544111 2.610486 3.918509 2.579815 3.248314 3.393443 4.853034 0.000000 2.348416 2.479736 2.605589 2.361936 1.363613 3.611380 3.440977 4.106433 3.666303 2.961591 3.456217 0.000000 1.432030 1.245025 3.828411 2.389466 2.343524 4.558777 3.478593 4.612475 4.792273 4.409558 3.403628 1.483006 0.000000 5.334310 6.798314 2.190501 4.005949 3.434455 1.107665 3.525132 2.192338 2.706956 2.833927 4.707161 4.572362 5.619568 0.000000 4.387239 5.573281 2.189041 3.412528 2.800242 1.109034 2.829194 2.172488 3.505183 2.650463 4.616760 3.611365 4.512154 1.781840 0.000000 2.593888 4.285544 3.452285 2.167007 2.796127 2.828145 1.106785 2.188065 4.592885 4.490209 3.493376 3.392753 3.334661 3.839606 2.640745 0.000000 2.834751 5.071201 4.103352 2.184690 3.473977 3.529531 1.105197 2.204215 4.713083 5.485586 2.714377 4.335732 4.088356 4.372564 3.834780 1.783917 0.000000 4.643292 6.570249 3.561772 3.497582 3.894921 2.176486 2.177934 1.106298 4.213218 4.708011 4.215498 5.024670 5.450957 2.521243 2.471676 2.503995 2.532184 0.000000 4.265818 6.355367 2.933938 2.838343 3.306349 2.194022 2.192816 1.107459 2.986713 4.375527 2.981393 4.631988 5.140153 2.512173 3.094928 3.104358 2.523788 1.769148 0.000000 5.686472 6.955965 2.187944 4.339788 3.498105 2.854654 4.699819 3.733107 1.105536 2.677081 4.431801 4.562375 5.787224 2.545961 3.757501 5.323637 5.503355 4.527659 3.443394 0.000000 4.769468 5.812124 2.209289 3.664359 2.793950 3.539278 4.590777 4.189907 1.104716 2.819626 3.538485 3.609266 4.729922 3.761681 4.362945 5.251504 5.361697 5.216999 3.923074 1.788873 0.000000 4.550470 6.221073 2.231685 3.132319 2.892245 2.797285 3.599763 2.917986 1.101831 3.501302 2.823022 4.141513 5.008689 2.951975 3.858127 4.478956 4.186386 3.876328 2.327476 1.782382 1.785464 0.000000 5.840070 6.490067 2.188843 4.815921 3.486116 2.761925 5.047828 4.266677 2.762409 1.105353 5.594797 4.056521 5.488844 2.602026 2.914534 5.168230 6.097361 4.886833 4.612416 2.457835 3.206102 3.745702 0.000000 4.817277 5.074293 2.207973 4.171038 2.768487 2.810735 4.463071 4.185893 3.499986 1.104952 5.315117 2.862260 4.219140 3.252757 2.459469 4.268406 5.568081 4.819951 4.848807 3.720137 3.825337 4.387874 1.787540 0.000000 5.090588 5.317640 2.207062 4.357639 2.848017 3.524302 5.102679 4.801501 2.749745 1.105586 5.063995 2.969377 4.445405 3.824243 3.705903 5.238933 6.147314 5.664522 5.113864 2.972734 2.599796 3.807627 1.785464 1.791467 0.000000 3.401380 5.483942 3.372198 2.206934 3.035769 3.678224 2.787700 2.930456 2.977985 4.872353 1.102357 4.142226 4.353071 4.254014 4.563918 3.847814 2.889333 3.861018 2.317369 3.880460 3.302150 2.125739 5.424784 5.480517 5.169105 0.000000 2.742458 4.326021 3.663701 2.195258 2.785617 4.519124 3.531808 4.141449 3.426136 4.895214 1.102958 3.369857 3.368580 5.271308 5.219073 4.336471 3.777297 5.175720 3.859700 4.498861 3.215458 3.025897 5.690672 5.434020 4.859937 1.793136 0.000000 2.535240 4.663417 4.454275 2.161348 3.513182 4.743763 2.882910 3.808932 4.472531 5.875756 1.103186 4.192740 3.768502 5.558853 5.359572 3.739480 2.599273 4.612982 3.548574 5.484694 4.626593 3.815671 6.634442 6.246386 6.112314 1.788727 1.788932 0.000000 3.375861 2.855558 3.013217 3.428823 2.208344 4.132794 4.417559 4.914264 4.074168 2.785634 4.464894 1.089290 2.248651 4.973640 4.002271 4.262597 5.366879 5.792334 5.470698 4.819537 3.890720 4.762359 3.871430 2.534612 2.550228 5.086987 4.252543 5.245122 0.000000 C11H16O2 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 0 164.11649999999997 AuxInfo=1/0/N:9,10,11,8,6,7,12,5,13,3,4,2,1/E:(1,2)/CRV:7.3,8.3,9.3,12.1/rA:29OO1CCC3CCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s3;s4;s6s7;s3;s3;s4;s5;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1780216 0.6897188 0.5592850 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= 6105 NPrTT= 30702 LenC2= 5879 LenP2D= 20615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.21D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.140326227858 -578.115740246118 0.024585981740 -578.309961054693 -0.194220808575 -577.697869377882 0.612091676811 -578.419550590025 -0.721681212144 -578.460225586305 -0.040674996279 -578.464756644450 -0.004531058145 -578.464986632770 -0.000229988321 -578.465008270359 -0.000021637589 -578.464985275489 0.000022994871 -578.464985377304 -0.000000101816 -578.464985441520 -0.000000064216 -578.464985668854 -0.000000227334 -578.464985700524 -0.000000031669 -578.464985702099 -0.000000001576 -578.464985702170 -0.000000000070 -578.464985702182 -0.000000000012 -578.464985702189 -0.000000000008 -578.464985702 18 5.755344650881e+02 -3.052507357948e+03 1.045742706864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340004. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.15D-15 1.11D-09 XBig12= 2.31D+02 9.36D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 8.80D+01 1.41D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 4.71D-01 1.18D-01. 87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 2.34D-04 1.24D-03. 41 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 2.43D-08 1.94D-05. 4 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 2.03D-12 8.41D-08. 2 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 5.82D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 395 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.440 -11.220 121.397 3.094 -2.095 95.628 264.675 -46.563 213.422 14.930 -8.754 155.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1524.800S 2017-08-30T21:30:44.000+02:00 -18.78986 -18.74658 -10.01575 -9.98056 -9.94239 -9.93928 -9.91935 -9.91257 -9.91223 -9.91153 -9.90221 -9.90209 -9.89831 -0.98964 -0.92708 -0.79120 -0.73302 -0.72209 -0.68615 -0.63338 -0.62865 -0.60612 -0.55140 -0.53881 -0.51416 -0.47933 -0.44877 -0.43450 -0.41960 -0.40510 -0.40188 -0.39586 -0.38131 -0.37231 -0.36030 -0.35541 -0.35493 -0.34800 -0.34015 -0.32789 -0.32228 -0.31561 -0.31113 -0.29820 -0.29442 -0.28049 -0.25026 -0.23596 -0.21500 -0.07935 0.02391 0.04808 0.05901 0.07442 0.09363 0.09863 0.10043 0.10931 0.11258 0.11869 0.12745 0.13094 0.13386 0.13699 0.14938 0.15246 0.15859 0.16435 0.16938 0.17699 0.18565 0.18892 0.19362 0.20000 0.21134 0.21664 0.21741 0.24067 0.24330 0.25441 0.26296 0.27512 0.29029 0.29469 0.29830 0.30444 0.32158 0.32982 0.33412 0.35824 0.36145 0.37520 0.38554 0.38949 0.39746 0.40688 0.41437 0.42681 0.44174 0.44844 0.45941 0.47867 0.49869 0.50649 0.51259 0.52335 0.53084 0.55132 0.59891 0.63558 0.63666 0.64494 0.65871 0.68790 0.78083 0.78475 0.79523 0.82033 0.85143 0.86863 0.88208 0.90727 0.91650 0.92438 0.93798 0.97606 0.98306 1.01659 1.04484 1.05679 1.08105 1.08307 1.10830 1.12447 1.12924 1.14858 1.15441 1.15941 1.18209 1.20873 1.22911 1.25238 1.27985 1.34535 1.37586 1.40945 1.43881 1.68237 1.80236 22.35752 22.47469 22.54786 22.56680 22.59358 22.61601 22.64263 22.65066 22.66530 22.71163 22.73680 41.53778 41.57778 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.248429 -0.217264 0.188609 0.152420 0.382741 -0.433592 -0.436220 -0.446743 -0.718660 -0.744526 -0.714748 -0.531077 0.146393 0.211086 0.211392 0.229024 0.228161 0.223241 0.205691 0.221467 0.226012 0.217115 0.219632 0.224528 0.220404 0.208985 0.235697 0.253759 0.284901 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.248429 -0.217264 0.188609 0.152420 0.382741 -0.011114 0.020966 -0.017811 -0.054066 -0.079962 -0.016307 -0.246176 0.146393 0.00000 2.64461653e+00 -3.28684273e-01 2.15946049e-01 1.42439901e+02 -1.12203103e+01 1.21397371e+02 3.09361155e+00 -2.09476388e+00 9.56280447e+01 -20.1254 -11.6476 0.0002 0.0005 0.0005 7.8975 81.1558 128.5682 141.3785 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 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 81.0782 128.5570 141.3743 155.2309 201.6723 219.5153 252.2058 260.7372 268.7811 281.6184 302.0408 349.2157 358.3096 371.0821 424.2442 433.6496 494.5413 535.0361 554.6263 637.7942 662.9222 692.4041 701.9205 775.8007 839.3077 843.3039 854.5448 872.6780 880.5286 906.7144 935.3830 937.9098 976.8517 985.0348 1007.2855 1018.3453 1057.3814 1070.3438 1107.3130 1128.0004 1163.7269 1174.8919 1192.9801 1204.2935 1218.0725 1234.6467 1286.5826 1304.4510 1318.3767 1335.8711 1339.9877 1375.2655 1385.7582 1398.4133 1452.4279 1457.0154 1461.8841 1466.2668 1471.2003 1475.7299 1479.2364 1485.9056 1492.9868 1622.6361 1691.7774 2972.9096 2978.6057 2987.1983 2991.1867 2998.3284 3001.4892 3033.4478 3046.0051 3065.7727 3073.5311 3078.7915 3080.6857 3097.6128 3104.0969 3108.4129 3214.9248 4.1195 2.9822 2.9944 1.0608 1.8243 2.3143 1.4841 2.2625 1.7398 2.0871 2.1169 2.6558 2.2813 3.4796 3.8634 3.0130 3.0761 3.1319 3.7407 3.0316 5.5335 3.3563 4.9088 2.6101 3.2147 3.4735 1.7890 2.2541 1.7524 1.9458 1.8857 1.6024 1.5975 1.6946 1.7219 1.7217 1.6163 1.7910 1.9824 2.4130 2.4279 2.7155 2.3262 2.4694 1.8487 1.8046 1.5270 2.2014 1.4529 1.6189 1.3987 1.2128 1.1979 1.2011 1.0717 1.0597 1.0693 1.0685 1.0610 1.0712 1.0590 1.0584 1.0608 8.4957 11.9808 1.0591 1.0363 1.0376 1.0609 1.0596 1.0371 1.0991 1.1008 1.1039 1.0998 1.0999 1.0993 1.0996 1.1003 1.0986 1.0976 0.0160 0.0290 0.0353 0.0151 0.0437 0.0657 0.0556 0.0906 0.0741 0.0975 0.1138 0.1908 0.1726 0.2823 0.4097 0.3338 0.4433 0.5282 0.6780 0.7266 1.4328 0.9480 1.4250 0.9256 1.3342 1.4554 0.7697 1.0114 0.8005 0.9425 0.9721 0.8305 0.8981 0.9688 1.0294 1.0519 1.0647 1.2089 1.4321 1.8090 1.9372 2.2085 1.9506 2.1101 1.6161 1.6208 1.4892 2.2070 1.4878 1.7022 1.4797 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