Gaussian 09 GINC-KIMIK2034 CBGUSER 000277459 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,12,13,11,8,14,6,5,10,7,15,9,4,3,2,1/E:(2,3)/CRV:11.3,12.3,15.1,16.1/rA:40O1O1CCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s5s6;s1s3s7;s3;s3;s4;s4;s10;s2s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28144.inp" -scrdir="/scratch/" chk=000277459.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277459 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R36 R37 R38 R39 R40 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 9 15 5 9 10 11 6 7 12 13 8 17 18 8 19 20 9 21 22 23 24 14 25 26 27 28 29 30 31 32 33 34 35 15 36 37 16 38 39 40 1.2121 1.21 1.5433 1.5513 1.5494 1.5347 1.5497 1.5534 1.5366 1.5442 1.5349 1.1076 1.108 1.5324 1.1072 1.1081 1.5107 1.111 1.1054 1.1084 1.1087 1.5307 1.1102 1.1125 1.0998 1.0966 1.0925 1.0935 1.097 1.0967 1.0949 1.0942 1.0955 1.5166 1.1078 1.1106 1.5036 1.0956 1.0987 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 5 9 9 10 6 6 6 7 7 12 3 3 3 8 8 17 4 4 4 8 8 19 4 4 4 9 9 21 5 5 5 6 6 23 1 1 3 3 3 3 14 14 25 3 3 3 27 27 28 4 4 4 30 30 31 4 4 4 33 33 34 10 10 10 15 15 36 2 2 14 15 15 15 38 38 39 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 9 10 11 10 11 11 7 12 13 12 13 13 8 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 3 7 7 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 14 16 16 38 39 40 39 40 40 111.173 110.9388 110.3243 105.2339 107.9527 111.0779 110.9423 110.5341 108.1532 110.3738 107.7735 108.9739 113.8132 108.7037 109.8682 109.193 109.7061 105.1915 114.8779 109.3575 108.5316 109.4545 108.885 105.2945 112.8355 108.9173 109.6234 108.1356 111.1772 105.8789 113.1973 108.9399 110.4794 108.6259 110.0553 105.2089 120.5482 120.986 118.4068 114.0572 109.235 109.8927 109.022 108.9281 105.3384 110.879 111.2915 112.1735 106.4309 108.1599 107.6597 111.7847 111.3982 111.8897 107.6634 107.5046 106.3162 111.4123 111.9922 111.3769 107.4729 106.9377 107.3885 111.5334 110.1324 110.5745 110.8794 108.1648 105.3642 122.8386 121.8306 115.3254 112.7988 111.0983 110.9909 107.4253 107.5731 106.6678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 9 9 9 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 6 7 7 7 13 13 13 6 6 6 7 7 7 12 12 12 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 21 21 22 22 3 3 3 25 25 25 26 26 26 10 10 36 36 37 37 2 2 2 14 14 14 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 17 18 8 17 18 8 17 18 1 7 1 7 1 7 14 25 26 14 25 26 14 25 26 27 28 29 27 28 29 27 28 29 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 6 23 24 6 23 24 6 23 24 5 23 24 5 23 24 5 23 24 1 3 1 3 1 3 15 36 37 15 36 37 15 36 37 2 16 2 16 2 16 38 39 40 38 39 40 -43.9273 -165.8511 79.5346 -160.6655 77.4108 -37.2036 75.8056 -46.1182 -160.7325 146.305 -36.4606 -93.5175 83.7169 25.171 -157.5946 -63.5975 174.1395 59.0397 176.0704 53.8074 -61.2923 59.4981 -62.7649 -177.8646 -175.5696 -57.3035 63.3881 -53.9088 64.3573 -174.9512 60.9823 179.2484 -60.0601 54.9454 -68.5614 177.0677 -67.8341 168.6591 54.2882 172.9439 49.4371 -64.9338 -73.6067 166.305 50.8847 49.2656 -70.8228 173.7569 168.1644 48.0761 -67.3442 -65.5542 173.9442 55.0871 171.3355 50.8339 -68.0232 53.17 -67.3316 173.8113 57.331 -63.0801 176.6418 177.338 56.927 -63.3512 -62.8728 176.7162 56.438 92.9838 -146.0571 -30.9554 -145.3635 -24.4044 90.6974 -30.5662 90.3929 -154.5053 -74.9572 163.9063 49.2136 48.498 -72.6385 172.6688 163.1118 41.9753 -72.7174 -91.185 91.5932 29.3514 -147.8704 145.1783 -32.0435 164.9098 -71.5359 44.506 -72.7105 50.8439 166.8858 41.7471 165.3015 -78.6567 -22.9168 157.911 -146.0466 34.7812 98.891 -80.2812 -132.5392 106.7729 -11.7377 46.6422 -74.0458 167.4437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 51768 LenC2= 9626 LenP2D= 31503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.31D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00141 0.00232 0.00273 0.00292 0.00311 0.00366 0.00440 0.00586 0.00617 0.00934 0.01737 0.02538 0.02668 0.03108 0.03454 0.03742 0.04006 0.04099 0.04309 0.04561 0.04669 0.04760 0.04851 0.05080 0.05109 0.05260 0.05353 0.05385 0.05407 0.05479 0.05523 0.05539 0.05557 0.05668 0.06703 0.07110 0.07363 0.07613 0.08183 0.08579 0.08712 0.08787 0.08904 0.09038 0.09388 0.09722 0.10047 0.12414 0.12585 0.13096 0.13201 0.13975 0.15091 0.15469 0.15957 0.15999 0.16000 0.16001 0.16002 0.16009 0.16030 0.16056 0.16087 0.16164 0.16371 0.16601 0.17428 0.21708 0.22025 0.23133 0.24357 0.24930 0.25549 0.25881 0.26751 0.27150 0.27720 0.28126 0.28383 0.28675 0.28834 0.29138 0.29245 0.30177 0.30797 0.31561 0.32306 0.32509 0.32558 0.32610 0.32724 0.32779 0.32800 0.32817 0.32860 0.32917 0.32963 0.33126 0.33394 0.33623 0.33804 0.33861 0.34027 0.34084 0.34158 0.34190 0.34303 0.34341 0.34543 0.34651 0.35423 0.81164 1.00316 RFO step: Lambda=-2.98000853D-08. 1 2 3 0.00123101 0.00000176 0.00000000 0.00000109 0.00000007 0.00000007 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 R36 R37 R38 R39 R40 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.38699 2.38020 2.94963 2.93275 2.97228 2.92704 2.94635 2.97538 2.93113 2.93437 2.93700 2.09352 2.09687 2.92867 2.09910 2.09664 2.88320 2.08985 2.09180 2.09309 2.09539 2.91400 2.09219 2.09173 2.08378 2.08838 2.08795 2.09064 2.08823 2.08570 2.09095 2.09095 2.08967 2.90085 2.09131 2.09977 2.88122 2.08905 2.09371 2.08085 1.94373 1.92948 1.93058 1.81925 1.90805 1.92998 1.93973 1.93283 1.88955 1.93237 1.86916 1.89810 2.01836 1.87108 1.92074 1.89853 1.89593 1.85191 2.04541 1.89428 1.87651 1.88614 1.89849 1.85419 1.98847 1.88475 1.89114 1.86873 1.93556 1.89246 1.99734 1.89380 1.92117 1.87418 1.92659 1.84346 2.10809 2.09478 2.07984 2.00554 1.89564 1.91948 1.89912 1.88229 1.85597 1.93279 1.93880 1.93459 1.87002 1.90513 1.88050 1.91954 1.93721 1.96156 1.89090 1.88639 1.86576 1.93002 1.94309 1.93755 1.88279 1.88237 1.88578 1.97522 1.95463 1.93143 1.89860 1.85186 1.84476 2.13124 2.12281 2.02911 1.94418 1.90661 1.92794 1.86666 1.92213 1.89463 -0.77341 -2.89392 1.38263 -2.78723 1.37544 -0.63119 1.35222 -0.76829 -2.77492 2.56313 -0.61171 -1.63929 1.46906 0.42449 -2.75036 -1.04922 3.10275 1.07825 -3.13964 1.01233 -1.01216 1.09486 -1.03636 -3.06085 -3.08656 -1.01073 1.07942 -0.94007 1.13575 -3.05728 1.05319 3.12901 -1.06403 0.90969 -1.23156 3.05283 -1.24585 2.89609 0.89729 2.95789 0.81665 -1.18215 -1.26376 2.94598 0.89952 0.89204 -1.18140 3.05532 2.95884 0.88540 -1.16106 -1.12775 3.06317 0.97472 2.99566 0.90339 -1.18505 0.94653 -1.14574 3.04900 0.97895 -1.11387 3.06763 3.07196 0.97914 -1.12254 -1.12229 3.06807 0.96639 1.55709 -2.63382 -0.62441 -2.62038 -0.52810 1.48131 -0.61191 1.48037 -2.79341 -1.22104 2.95895 0.95760 0.92438 -1.17882 3.10302 2.93033 0.82713 -1.17422 -1.59200 1.58258 0.49055 -2.61806 2.55206 -0.55654 2.94769 -1.18166 0.87181 -1.20616 0.94768 3.00115 0.80019 2.95403 -1.27569 -0.34215 2.80641 -2.52654 0.62202 1.77911 -1.35551 -2.40960 1.81531 -0.26754 0.72506 -1.33322 2.86712 0.00002 -0.00006 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00004 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00011 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00011 0.00005 -0.00002 -0.00003 -0.00002 0.00000 0.00003 -0.00017 0.00006 -0.00014 0.00023 0.00006 -0.00001 -0.00014 -0.00004 0.00008 0.00006 0.00003 0.00001 -0.00001 -0.00005 0.00004 -0.00009 0.00004 0.00007 0.00000 0.00007 0.00004 -0.00007 -0.00001 -0.00004 -0.00013 0.00000 -0.00013 0.00013 0.00021 -0.00007 -0.00001 -0.00007 0.00000 -0.00002 0.00007 0.00003 0.00008 -0.00003 -0.00004 0.00008 -0.00008 0.00007 -0.00005 0.00004 -0.00007 0.00007 -0.00002 -0.00006 -0.00007 -0.00001 0.00010 -0.00006 0.00000 0.00002 -0.00002 0.00008 -0.00003 0.00003 0.00003 0.00000 -0.00002 -0.00005 0.00001 0.00012 -0.00008 0.00015 -0.00013 0.00013 -0.00021 0.00007 -0.00013 0.00005 0.00025 0.00010 -0.00010 0.00001 -0.00008 -0.00019 0.00051 0.00067 0.00059 0.00029 0.00045 0.00037 0.00037 0.00053 0.00045 -0.00089 -0.00079 -0.00077 -0.00068 -0.00064 -0.00054 -0.00072 -0.00065 -0.00056 -0.00068 -0.00061 -0.00052 -0.00087 -0.00080 -0.00071 0.00029 0.00023 0.00030 0.00002 -0.00003 0.00003 0.00032 0.00027 0.00033 -0.00004 -0.00001 -0.00002 0.00001 0.00004 0.00003 -0.00004 -0.00001 -0.00002 0.00004 -0.00004 0.00011 -0.00007 -0.00015 0.00001 0.00000 -0.00008 0.00007 0.00052 0.00058 0.00060 0.00068 0.00074 0.00076 0.00060 0.00066 0.00069 0.00029 0.00027 0.00024 0.00019 0.00017 0.00014 0.00028 0.00026 0.00023 -0.00004 -0.00012 -0.00012 -0.00017 -0.00026 -0.00026 -0.00011 -0.00020 -0.00020 -0.00016 -0.00005 -0.00012 -0.00012 -0.00001 -0.00008 -0.00021 -0.00010 -0.00017 0.00077 0.00067 0.00078 0.00068 0.00088 0.00078 -0.00193 -0.00207 -0.00228 -0.00202 -0.00215 -0.00236 -0.00211 -0.00224 -0.00245 0.00131 0.00125 0.00142 0.00136 0.00166 0.00160 -0.00119 -0.00142 -0.00119 -0.00113 -0.00136 -0.00113 2.38702 2.38015 2.94979 2.93245 2.97228 2.92705 2.94630 2.97543 2.93111 2.93433 2.93700 2.09351 2.09687 2.92870 2.09911 2.09664 2.88309 2.08985 2.09181 2.09310 2.09539 2.91397 2.09222 2.09174 2.08380 2.08838 2.08792 2.09062 2.08823 2.08567 2.09095 2.09094 2.08967 2.90073 2.09136 2.09975 2.88119 2.08903 2.09370 2.08088 1.94356 1.92954 1.93044 1.81947 1.90812 1.92996 1.93959 1.93279 1.88964 1.93242 1.86919 1.89811 2.01835 1.87104 1.92078 1.89843 1.89598 1.85198 2.04541 1.89435 1.87656 1.88607 1.89848 1.85414 1.98833 1.88474 1.89100 1.86886 1.93576 1.89239 1.99733 1.89373 1.92117 1.87416 1.92666 1.84350 2.10817 2.09474 2.07980 2.00562 1.89557 1.91955 1.89907 1.88233 1.85590 1.93286 1.93877 1.93453 1.86995 1.90511 1.88060 1.91949 1.93721 1.96158 1.89087 1.88648 1.86573 1.93005 1.94313 1.93756 1.88277 1.88232 1.88579 1.97534 1.95456 1.93158 1.89847 1.85199 1.84455 2.13132 2.12269 2.02916 1.94442 1.90671 1.92784 1.86668 1.92206 1.89444 -0.77290 -2.89325 1.38322 -2.78694 1.37590 -0.63082 1.35259 -0.76776 -2.77447 2.56224 -0.61250 -1.64006 1.46838 0.42385 -2.75090 -1.04994 3.10210 1.07769 -3.14032 1.01172 -1.01268 1.09399 -1.03716 -3.06156 -3.08627 -1.01050 1.07972 -0.94005 1.13572 -3.05725 1.05351 3.12927 -1.06369 0.90964 -1.23157 3.05280 -1.24585 2.89613 0.89732 2.95785 0.81664 -1.18217 -1.26373 2.94593 0.89963 0.89197 -1.18155 3.05533 2.95884 0.88531 -1.16099 -1.12723 3.06375 0.97532 2.99634 0.90413 -1.18429 0.94713 -1.14507 3.04969 0.97924 -1.11360 3.06788 3.07215 0.97931 -1.12240 -1.12201 3.06833 0.96663 1.55706 -2.63394 -0.62453 -2.62055 -0.52836 1.48105 -0.61202 1.48017 -2.79360 -1.22120 2.95890 0.95749 0.92426 -1.17883 3.10294 2.93011 0.82703 -1.17438 -1.59123 1.58325 0.49132 -2.61738 2.55295 -0.55576 2.94576 -1.18373 0.86953 -1.20817 0.94552 2.99878 0.79808 2.95178 -1.27814 -0.34084 2.80766 -2.52512 0.62338 1.78077 -1.35391 -2.41079 1.81388 -0.26873 0.72393 -1.33458 2.86599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.007249 0.001231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.427958e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 9 15 5 9 10 11 6 7 12 13 8 17 18 8 19 20 9 21 22 23 24 14 25 26 27 28 29 30 31 32 33 34 35 15 36 37 16 38 39 40 1.2631 1.2596 1.5609 1.5519 1.5729 1.5489 1.5591 1.5745 1.5511 1.5528 1.5542 1.1078 1.1096 1.5498 1.1108 1.1095 1.5257 1.1059 1.1069 1.1076 1.1088 1.542 1.1071 1.1069 1.1027 1.1051 1.1049 1.1063 1.105 1.1037 1.1065 1.1065 1.1058 1.5351 1.1067 1.1111 1.5247 1.1055 1.1079 1.1011 -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 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 5 9 9 10 6 6 6 7 7 12 3 3 3 8 8 17 4 4 4 8 8 19 4 4 4 9 9 21 5 5 5 6 6 23 1 1 3 3 3 3 14 14 25 3 3 3 27 27 28 4 4 4 30 30 31 4 4 4 33 33 34 10 10 10 15 15 36 2 2 14 15 15 15 38 38 39 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 9 10 11 10 11 11 7 12 13 12 13 13 8 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 3 7 7 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 14 16 16 38 39 40 39 40 40 111.3677 110.5511 110.6141 104.2351 109.3235 110.5796 111.1386 110.7431 108.2635 110.7165 107.095 108.753 115.6435 107.2052 110.0503 108.7776 108.629 106.1067 117.1933 108.5342 107.5162 108.0679 108.7754 106.237 113.9307 107.988 108.3541 107.0703 110.8992 108.43 114.4394 108.5067 110.075 107.3825 110.3853 105.6227 120.7847 120.022 119.1659 114.9091 108.6125 109.9781 108.8116 107.8472 106.3395 110.7406 111.0848 110.844 107.1444 109.1557 107.7446 109.9817 110.994 112.3889 108.3404 108.0825 106.9001 110.5821 111.331 111.0137 107.8758 107.8521 108.0475 113.1717 111.9921 110.663 108.7819 106.1039 105.6969 122.1111 121.6283 116.2593 111.393 109.2406 110.4626 106.9519 110.1302 108.5542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 9 9 9 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 6 7 7 7 13 13 13 6 6 6 7 7 7 12 12 12 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 21 21 22 22 3 3 3 25 25 25 26 26 26 10 10 36 36 37 37 2 2 2 14 14 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 8 17 18 8 17 18 8 17 18 1 7 1 7 1 7 14 25 26 14 25 26 14 25 26 27 28 29 27 28 29 27 28 29 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 6 23 24 6 23 24 6 23 24 5 23 24 5 23 24 5 23 24 1 3 1 3 1 3 15 36 37 15 36 37 15 36 37 2 16 2 16 2 16 38 39 40 38 39 -44.3131 -165.8092 79.2191 -159.6967 78.8072 -36.1646 77.4765 -44.0196 -158.9913 146.8567 -35.0484 -93.9242 84.1707 24.3213 -157.5838 -60.1159 177.7743 61.7793 -179.888 58.0022 -57.9928 62.7309 -59.3789 -175.3739 -176.8467 -57.9108 61.846 -53.862 65.0739 -175.1693 60.3431 179.279 -60.9642 52.1211 -70.563 174.9141 -71.3822 165.9337 51.4108 169.4746 46.7905 -67.7324 -72.4083 168.7921 51.5386 51.1102 -67.6894 175.0571 169.529 50.7295 -66.5241 -64.6153 175.5066 55.8474 171.6386 51.7605 -67.8986 54.2322 -65.6459 174.6949 56.0898 -63.8203 175.7625 176.0106 56.1005 -64.3167 -64.3025 175.7874 55.3702 89.2147 -150.9067 -35.776 -150.1366 -30.258 84.8727 -35.0596 84.819 -160.0503 -69.9603 169.5354 54.8666 52.9632 -67.5412 177.79 167.8954 47.3911 -67.2777 -91.215 90.6753 28.1063 -150.0035 146.2225 -31.8873 168.8902 -67.7041 49.9511 -69.1077 54.2979 171.9531 45.8475 169.2532 -73.0916 -19.604 160.7955 -144.7601 35.6393 101.9354 -77.6652 -138.0598 104.0093 -15.3289 41.5428 -76.388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 200.14859999999993 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5.022193 2.568484 4.606377 7.846002 7.771047 1.535062 0.000000 7.031815 2.434184 5.217854 8.283270 5.586588 7.999220 7.092414 7.131597 6.395544 3.933493 5.542317 9.222272 9.235334 2.598474 1.524676 0.000000 4.486946 4.982612 2.164862 4.379673 1.107843 3.488595 4.080719 2.179751 3.492357 2.939554 2.634210 5.131002 5.647460 2.930936 4.304020 5.200736 0.000000 4.219819 4.391025 2.203448 3.376572 1.109618 2.677549 2.940682 2.179119 2.982539 2.644633 3.491861 4.559197 4.351129 3.134224 4.164830 5.389879 1.772185 0.000000 4.878551 6.465425 3.855274 2.183073 2.784808 1.110793 2.896041 2.168759 3.760742 4.698421 5.047804 3.498064 2.628975 5.502115 6.469172 7.754160 3.601732 2.406932 0.000000 4.991981 7.898720 4.466383 2.168683 3.537525 1.109495 3.525254 2.177080 4.165137 5.700305 5.264273 2.697124 2.788263 6.591013 7.771286 9.023271 4.270190 3.680531 1.775961 0.000000 2.536936 5.798373 3.497205 2.185759 4.057813 3.516248 1.105903 4.167236 2.131066 3.905814 4.659853 2.850856 2.638473 5.400128 6.149762 7.652856 5.135396 3.973318 3.803749 4.331434 0.000000 3.265163 4.722471 2.773434 2.191343 2.826321 2.737671 1.106933 3.252569 2.181296 3.031228 4.260640 3.515015 2.779642 4.287417 5.017176 6.505808 3.871853 2.380864 2.613916 3.775563 1.795091 0.000000 5.037521 6.936976 3.511292 3.556443 2.176043 2.157381 4.148361 1.107615 4.082979 4.745743 3.994580 4.134026 4.678642 5.155580 6.471010 7.469784 2.327774 2.667953 2.516170 2.392707 5.221383 4.170323 0.000000 3.593627 6.918612 2.738694 2.891247 2.197295 2.197390 3.373675 1.108833 2.936881 4.269945 2.938456 2.946309 4.344519 5.038833 6.473303 7.579008 2.690745 3.080535 3.096760 2.568803 4.329855 3.831865 1.765732 0.000000 2.984294 3.062518 2.193454 5.051370 3.524649 5.387031 3.656829 4.785596 2.649012 1.107140 2.785311 5.652800 6.147035 2.169014 2.881031 4.153096 3.905742 3.692846 5.563444 6.440183 4.001131 3.587748 5.644606 4.900298 0.000000 3.587493 2.517661 2.211060 4.307435 2.832894 4.469061 2.965655 4.148020 2.669753 1.106898 3.524154 5.345808 5.165033 2.156224 2.684569 4.193234 3.391792 2.474216 4.330266 5.577181 3.491788 2.392976 4.935574 4.646119 1.772150 0.000000 2.524278 5.411969 2.196545 5.090551 3.521546 5.262047 4.246251 4.253657 2.728369 2.817896 1.102689 5.065679 6.542737 3.506815 4.804228 5.713162 3.688234 4.352305 5.870606 6.062694 4.757874 4.690263 5.031947 3.799927 2.582895 3.807446 0.000000 2.968226 6.314905 2.202742 4.410243 2.797716 4.214209 4.110868 2.993434 2.826115 3.537618 1.105124 4.269474 5.959644 4.152052 5.652266 6.572517 2.899844 3.866687 4.969649 4.813099 4.875036 4.618045 3.614966 2.304536 3.799205 4.382065 1.776419 0.000000 3.861923 5.180144 2.199519 5.449048 2.825796 5.097688 4.801460 3.753458 3.500686 2.825473 1.104898 5.698232 6.920728 2.807306 4.284496 4.967543 2.453155 3.710555 5.547486 5.871298 5.602473 4.956344 4.201619 3.522596 3.157556 3.853171 1.798971 1.785046 0.000000 4.282024 8.828853 5.057912 2.191482 4.883154 2.839774 3.529935 3.712059 4.071667 6.353563 5.609261 1.106318 2.711591 7.595861 8.800125 10.159034 5.777752 5.243718 3.757012 2.524143 3.799680 4.355782 4.362941 3.400410 6.717678 6.317303 6.024157 5.027293 6.526646 0.000000 3.048774 8.059558 4.557909 2.203443 4.915258 3.526428 2.760839 4.229905 3.191680 5.632313 5.146619 1.105044 2.821195 7.057723 8.146371 9.561305 5.911934 5.256378 4.353631 3.744618 2.602184 3.800113 5.169905 3.881365 5.734674 5.586425 5.268354 4.790791 6.199522 1.792883 0.000000 2.813035 7.773539 3.667597 2.219949 3.842682 2.804595 2.910743 2.949306 2.765552 5.068508 3.950544 1.103706 3.506552 6.290731 7.593780 8.882928 4.669708 4.478983 3.863851 2.990338 3.355741 3.873579 3.813030 2.295312 5.332834 5.285521 4.290566 3.343437 4.920855 1.788882 1.774372 0.000000 5.411159 8.436172 5.669309 2.200799 5.168564 2.731436 3.497182 4.251797 4.767580 6.576023 6.749633 2.804735 1.106482 7.762096 8.673417 10.102107 6.151066 4.980608 2.870042 2.542755 3.693737 3.768482 4.780646 4.603867 7.115014 6.126052 7.284995 6.481738 7.558167 2.535442 3.246620 3.796073 0.000000 5.066672 6.975430 5.020101 2.210307 4.592813 2.807242 2.728415 4.207219 4.216061 5.543451 6.370973 3.501544 1.106481 6.696668 7.376814 8.833261 5.615174 4.091141 2.457634 3.237574 2.905103 2.535785 4.851509 4.824286 6.108448 4.866730 6.881111 6.400601 7.110506 3.761353 3.813394 4.385821 1.788914 0.000000 4.580501 7.809499 5.384891 2.205781 5.357187 3.499961 2.793281 4.826149 4.154325 6.055079 6.523879 2.737205 1.105808 7.429358 8.204522 9.706525 6.448807 5.154907 3.690405 3.769330 2.455398 3.217136 5.643292 5.069401 6.357241 5.535118 6.817998 6.433337 7.449006 2.983832 2.582681 3.790685 1.788101 1.790318 0.000000 4.847829 3.258850 2.972536 6.431480 3.618718 6.162367 5.377864 5.064689 4.317627 2.209225 2.904731 7.081229 7.670264 1.106673 2.162189 2.687537 3.232575 3.911858 6.245306 7.130535 6.060781 5.129333 5.512701 5.248150 2.499643 3.091562 3.145202 3.925140 2.304853 8.014187 7.467222 6.550745 8.476611 7.555823 8.156402 0.000000 5.144877 3.010499 2.819492 5.734234 2.712025 5.196582 4.858522 4.224902 4.223488 2.195842 3.410877 6.681057 6.817426 1.111149 2.130096 2.953833 2.279560 2.627865 5.027375 6.162602 5.701186 4.338137 4.516625 4.757905 3.096152 2.592686 4.061852 4.251406 2.953412 7.508323 7.228129 6.325952 7.549366 6.533495 7.466696 1.767696 0.000000 7.369693 3.248370 5.318803 8.415355 5.449349 7.933292 7.377823 6.941621 6.659477 4.271562 5.530961 9.347041 9.426473 2.762312 2.185484 1.105479 4.866718 5.310765 7.683459 8.893400 8.064939 6.793963 7.124496 7.405069 4.678042 4.620958 5.860488 6.472334 4.794651 10.219801 9.800164 8.949840 10.211078 9.039558 10.002245 2.715345 2.746508 0.000000 7.066642 3.048214 5.474089 8.732605 6.074718 8.546340 7.485719 7.602736 6.612216 4.216587 5.548613 9.529130 9.771510 2.985140 2.159980 1.107942 5.685716 6.039422 8.422410 9.571325 7.983523 7.030637 8.000281 7.908218 4.182365 4.660092 5.535059 6.598429 4.952169 10.506920 9.799425 9.106709 10.666087 9.462073 10.174714 2.712041 3.573398 1.778722 0.000000 7.858982 2.585738 6.106331 8.967770 6.414486 8.709468 7.743771 7.958463 7.192118 4.734124 6.563984 10.000215 9.792126 3.520718 2.170485 1.101139 6.083122 6.070992 8.357721 9.745708 8.241765 7.059069 8.285783 8.485475 4.933303 4.788742 6.722358 7.600903 6.037358 10.934274 10.311186 9.743319 10.675985 9.290498 10.241178 3.758187 3.805543 1.808994 1.793448 0.000000 0.9480242 0.2554035 0.2489847 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= 203 203 203 203 204 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 51768 LenC2= 9585 LenP2D= 31285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.36D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -696.921686220240 -697.090816822524 -0.169130602284 -697.284659307423 -0.193842484900 -696.445272963753 0.839386343671 -697.295838698161 -0.850565734408 -697.387610727853 -0.091772029692 -697.388009640194 -0.000398912341 -697.388123040809 -0.000113400615 -697.388126801913 -0.000003761104 -697.388260453622 -0.000133651709 -697.388261111998 -0.000000658376 -697.388260921037 0.000000190961 -697.388261197285 -0.000000276247 -697.388261204983 -0.000000007698 -697.388261205340 -0.000000000357 -697.388261205321 0.000000000019 -697.388261205356 -0.000000000035 -697.388261205 17 6.945631993367e+02 -4.008584720679e+03 1.424058614258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.58877764e-01 -1.27800146e+00 4.43311093e-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 33 34 35 36 37 38 39 40 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012015021 0.062029426 0.039769063 -0.016914119 0.023397979 -0.069491399 -0.002277796 0.000270685 0.003215377 -0.006797370 -0.004451108 -0.006112181 0.006890080 -0.003543465 -0.001304575 -0.006545447 -0.002553530 0.000309866 0.001562925 0.005136034 -0.012780820 -0.001722108 -0.009788376 0.004345608 0.016927057 -0.051880213 -0.035223688 -0.002913547 0.006453610 -0.007070337 0.001144384 0.005906277 0.004164638 0.000637124 0.003534756 0.003565043 -0.000270358 0.002180507 0.000737331 -0.007202941 0.001099257 0.008416698 0.016844917 -0.022354359 0.059682226 0.017238010 -0.002786319 -0.004593599 0.000708875 0.001244263 0.001231266 -0.001267579 -0.000506965 -0.000943206 0.001986247 -0.000039106 -0.001297299 -0.002065571 0.001574533 0.000374276 -0.000964511 -0.001235105 0.003994263 0.000194364 -0.003064604 0.000452136 -0.000743894 0.000325085 -0.000695793 0.000653774 -0.001332314 -0.000161777 0.000288831 -0.001331465 0.000846947 0.001428955 -0.001319960 0.002981632 0.000427410 0.002474908 0.000115827 -0.004386164 -0.001819521 0.002913441 0.005524258 -0.005804027 0.001152130 -0.006698735 -0.005004721 -0.001045268 -0.000168570 0.005340447 -0.001442239 0.001201085 0.000179055 0.004410724 -0.005656119 -0.004948443 0.002113010 0.005123821 -0.003203029 -0.005690625 -0.001206656 0.007149298 -0.000662221 0.003032067 -0.001116080 -0.002270136 0.001649360 -0.000047076 -0.001879106 -0.002371944 -0.004650711 0.005484641 -0.000524824 0.003830289 0.005133939 -0.000750270 0.000654086 -0.002745811 0.069491399 0.013409523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -697.400228533646 -697.400248077830 -0.000019544184 -697.400248028470 0.000000049360 -697.400248192761 -0.000000164291 -697.400248252950 -0.000000060188 -697.400248257250 -0.000000004301 -697.400248257238 0.000000000012 -697.400248257291 -0.000000000053 -697.400248257285 0.000000000006 -697.400248257 9 6.937349777137e+02 -3.975288509165e+03 1.407944761455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 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 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13253 0.85913 0.97579 0.86647 1.14283 1.06351 1.16197 0.38772 0.25728 0.34667 1.13255 0.85915 0.97818 0.86733 1.32982 0.97176 1.06219 0.44069 0.32649 0.24285 1.17438 0.81386 0.72344 0.54147 0.85413 0.85513 0.86544 -0.00945 -0.06386 -0.07308 1.17443 0.81403 0.72759 0.48520 0.83171 0.84992 0.86198 -0.01741 -0.03168 -0.05260 1.17431 0.81416 0.72073 0.67402 0.87620 0.86355 0.91405 0.11578 0.13124 0.16994 1.17433 0.81415 0.72375 0.64097 0.89674 0.86484 0.88450 0.16306 0.12361 0.14156 1.17428 0.81404 0.72325 0.68908 0.87631 0.92444 0.87763 0.12936 0.21252 0.16031 1.17429 0.81417 0.71972 0.65299 0.85022 0.91747 0.88839 0.07472 0.18701 0.16593 1.17471 0.81361 0.79087 0.42128 0.78616 0.81521 0.82109 0.09371 0.07974 0.08273 1.17429 0.81414 0.72070 0.66641 0.83637 0.90206 0.91809 0.07765 0.18426 0.18222 1.17423 0.81426 0.72245 0.72399 0.91656 0.93540 0.86039 0.23414 0.25222 0.14726 1.17425 0.81424 0.72354 0.71336 0.89874 0.91467 0.89479 0.20470 0.22048 0.19247 1.17428 0.81423 0.72495 0.71503 0.90153 0.92026 0.87710 0.20636 0.25003 0.16569 1.17425 0.81411 0.72381 0.65745 0.87658 0.90666 0.89953 0.08976 0.20274 0.18159 1.17472 0.81390 0.79538 0.35408 0.91743 0.67826 0.82603 0.04123 0.12304 0.05076 1.17421 0.81427 0.72774 0.71550 0.88040 0.91530 0.93923 0.15834 0.20648 0.24489 0.51521 0.28260 0.51422 0.28987 0.51391 0.29178 0.51413 0.28783 0.50894 0.25721 0.51261 0.27140 0.51467 0.28758 0.51387 0.27436 0.51239 0.25093 0.51099 0.24433 0.50789 0.24268 0.51130 0.26928 0.51349 0.28076 0.51153 0.28273 0.50951 0.26122 0.51375 0.25542 0.51079 0.27255 0.51188 0.27260 0.51073 0.27006 0.51076 0.24630 0.50723 0.23948 0.50650 0.25980 0.50175 0.25667 0.50543 0.23737 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 33 34 35 36 37 38 39 40 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.193913 -0.211023 0.318551 0.356825 -0.453972 -0.427510 -0.581231 -0.444897 0.120882 -0.476190 -0.780906 -0.751234 -0.749445 -0.526474 0.225171 -0.776363 0.202190 0.195908 0.194316 0.198039 0.233857 0.215982 0.197752 0.211773 0.236677 0.244675 0.249434 0.219418 0.205755 0.205730 0.229276 0.230835 0.216660 0.215517 0.219213 0.242940 0.253292 0.233704 0.241583 0.257203 0.00000 2.53543690e-01 -1.54932990e+00 4.42674993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6444 -3.9380 1.1252 4.1460 -89.9921 -104.4273 -106.9036 -1.8244 12.0463 -2.3768 10.4489 -3.9863 -6.4625 -1.8244 12.0463 -2.3768 64.1887 15.5647 9.6318 17.6245 -11.3658 30.3639 -12.1844 2.9660 -9.8171 14.4516 -4490.5653 -792.0867 -963.3043 -8.0833 124.4156 62.2878 -29.8345 69.5845 4.3242 -920.7104 -1051.2316 -291.5399 21.3065 26.5006 6.4082 0 -697.4002483 2.993E-9 1.822E-5 7.7684736,-2.9637301,-4.8047435,-1.3563663,8.9561085,-1.7670872 C01 [X(C14H24O2)] 0.2535437 -1.5493299 0.442675 @ -0.000011256 0.000014477 0.000003473 0.000018282 -0.000026008 0.000048812 -0.000039969 0.000085329 -0.000028521 -0.000031987 -0.000016030 0.000002793 -0.000016902 -0.000030774 -0.000003310 0.000001582 0.000033399 -0.000002412 0.000057221 0.000021620 0.000031476 0.000003882 0.000007261 0.000007685 0.000011359 -0.000065927 0.000009529 0.000016417 -0.000031316 0.000005346 0.000015246 -0.000026289 0.000003569 0.000002780 -0.000013580 0.000006122 0.000009576 0.000000665 0.000011551 0.000016237 0.000006981 -0.000050873 -0.000020639 0.000025850 -0.000029711 -0.000053196 0.000008665 0.000009289 -0.000003414 0.000005495 0.000006806 0.000000421 -0.000001708 -0.000003072 0.000002979 -0.000009038 0.000000485 0.000001635 -0.000008461 0.000000091 0.000000675 -0.000006739 -0.000012748 -0.000015889 -0.000007961 -0.000013903 0.000003996 -0.000006750 -0.000002272 0.000005981 -0.000002592 0.000001649 -0.000005455 0.000007385 0.000005316 0.000002110 0.000009094 -0.000005250 -0.000002029 0.000004771 0.000006596 -0.000004212 0.000005354 -0.000001403 0.000000107 0.000008839 -0.000007320 0.000003789 -0.000000862 -0.000003746 -0.000001544 0.000000848 0.000002438 0.000000460 0.000004896 -0.000002274 -0.000002320 0.000001110 -0.000001311 -0.000003392 -0.000001774 -0.000000452 -0.000004088 -0.000001615 -0.000000160 0.000001227 0.000001384 0.000006720 -0.000000307 0.000003813 0.000017806 0.000017466 0.000000818 -0.000002984 0.000013616 -0.000000676 -0.000007814 0.000009555 0.000000047 -0.000008016 200.14859999999993 AuxInfo=1/0/N:16,12,13,11,8,14,6,5,10,7,15,9,4,3,2,1/E:(2,3)/CRV:11.3,12.3,15.1,16.1/rA:40O1O1CCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s5s6;s1s3s7;s3;s3;s4;s4;s10;s2s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000277459 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,12,13,11,8,14,6,5,10,7,15,9,4,3,2,1/E:(2,3)/CRV:11.3,12.3,15.1,16.1/rA:40O1O1CCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s5s6;s1s3s7;s3;s3;s4;s4;s10;s2s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28940.inp" -scrdir="/scratch/" chk=000277459-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 000277459 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000324 0.000071 0.041303 0.014324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.128004e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1176.2085546387 208 480 208 62 62 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 40 40 40 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 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,12,13,11,8,14,6,5,10,7,15,9,4,3,2,1/E:(2,3)/CRV:11.3,12.3,15.1,16.1/rA:40O1O1CCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s5s6;s1s3s7;s3;s3;s4;s4;s10;s2s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.818029 0.000000 2.451669 4.385064 0.000000 3.339723 6.777456 3.533298 0.000000 3.686329 4.873245 1.560876 3.319843 0.000000 4.203496 6.804179 3.486878 1.559140 2.609680 0.000000 2.419054 5.432323 2.654097 1.574503 2.986747 2.584677 0.000000 3.964514 6.361593 2.636583 2.653535 1.554194 1.549785 3.099879 0.000000 1.263139 5.102689 1.551943 2.599181 2.571004 3.229137 1.525721 2.998012 0.000000 3.226702 2.863934 1.572865 4.557239 2.575634 4.629736 3.298667 3.970200 2.466358 0.000000 2.787952 5.283100 1.548924 4.588208 2.556930 4.474457 3.923883 3.302394 2.529537 2.566280 0.000000 3.197819 7.862573 4.113649 1.551088 4.172568 2.559268 2.571528 3.265213 3.004681 5.355784 4.723203 0.000000 4.578233 7.473666 4.898147 1.552801 4.592087 2.521814 2.515480 3.956786 3.903842 5.667392 6.081828 2.523033 0.000000 4.641507 2.449168 2.625794 5.816524 3.119231 5.564535 4.708975 4.659118 3.899648 1.542024 3.139350 6.664709 6.925174 0.000000 5.727246 1.259550 3.983125 6.864686 4.440454 6.707414 5.618799 5.990857 5.022193 2.568484 4.606377 7.846001 7.771048 1.535062 0.000000 7.031814 2.434184 5.217854 8.283270 5.586588 7.999220 7.092414 7.131597 6.395544 3.933493 5.542317 9.222271 9.235334 2.598474 1.524676 0.000000 4.486946 4.982612 2.164862 4.379673 1.107842 3.488595 4.080719 2.179751 3.492357 2.939553 2.634210 5.131001 5.647461 2.930936 4.304020 5.200736 0.000000 4.219819 4.391025 2.203447 3.376572 1.109618 2.677549 2.940682 2.179118 2.982539 2.644633 3.491861 4.559196 4.351130 3.134224 4.164831 5.389879 1.772184 0.000000 4.878551 6.465424 3.855273 2.183073 2.784808 1.110793 2.896041 2.168758 3.760742 4.698421 5.047804 3.498063 2.628975 5.502114 6.469172 7.754160 3.601731 2.406932 0.000000 4.991981 7.898719 4.466382 2.168682 3.537525 1.109495 3.525253 2.177079 4.165137 5.700304 5.264272 2.697123 2.788263 6.591012 7.771285 9.023270 4.270189 3.680530 1.775961 0.000000 2.536936 5.798372 3.497205 2.185759 4.057813 3.516247 1.105903 4.167235 2.131066 3.905814 4.659852 2.850856 2.638474 5.400127 6.149762 7.652856 5.135396 3.973317 3.803748 4.331434 0.000000 3.265163 4.722470 2.773434 2.191343 2.826321 2.737671 1.106934 3.252568 2.181296 3.031228 4.260639 3.515014 2.779642 4.287417 5.017176 6.505808 3.871852 2.380864 2.613916 3.775563 1.795091 0.000000 5.037520 6.936976 3.511291 3.556442 2.176042 2.157380 4.148361 1.107615 4.082979 4.745742 3.994581 4.134026 4.678641 5.155580 6.471010 7.469784 2.327774 2.667952 2.516169 2.392707 5.221382 4.170322 0.000000 3.593627 6.918612 2.738694 2.891247 2.197295 2.197391 3.373676 1.108833 2.936881 4.269945 2.938456 2.946309 4.344520 5.038833 6.473303 7.579009 2.690745 3.080535 3.096760 2.568802 4.329855 3.831865 1.765732 0.000000 2.984294 3.062519 2.193454 5.051370 3.524649 5.387031 3.656829 4.785595 2.649011 1.107141 2.785310 5.652799 6.147035 2.169014 2.881031 4.153096 3.905742 3.692846 5.563444 6.440182 4.001131 3.587748 5.644605 4.900298 0.000000 3.587493 2.517660 2.211060 4.307435 2.832894 4.469060 2.965655 4.148019 2.669753 1.106899 3.524154 5.345808 5.165034 2.156224 2.684570 4.193234 3.391792 2.474216 4.330265 5.577180 3.491787 2.392975 4.935573 4.646119 1.772150 0.000000 2.524277 5.411969 2.196545 5.090551 3.521546 5.262047 4.246251 4.253657 2.728370 2.817896 1.102688 5.065679 6.542738 3.506815 4.804228 5.713161 3.688234 4.352305 5.870606 6.062694 4.757873 4.690263 5.031947 3.799928 2.582894 3.807446 0.000000 2.968225 6.314905 2.202742 4.410243 2.797716 4.214209 4.110868 2.993434 2.826115 3.537618 1.105124 4.269474 5.959644 4.152052 5.652266 6.572516 2.899844 3.866686 4.969648 4.813098 4.875035 4.618044 3.614966 2.304536 3.799205 4.382065 1.776419 0.000000 3.861923 5.180144 2.199519 5.449048 2.825796 5.097688 4.801460 3.753457 3.500686 2.825472 1.104898 5.698232 6.920728 2.807305 4.284496 4.967542 2.453154 3.710554 5.547485 5.871297 5.602472 4.956343 4.201619 3.522596 3.157556 3.853171 1.798971 1.785046 0.000000 4.282024 8.828853 5.057912 2.191482 4.883155 2.839775 3.529935 3.712059 4.071667 6.353564 5.609262 1.106318 2.711591 7.595861 8.800126 10.159034 5.777752 5.243719 3.757013 2.524143 3.799680 4.355782 4.362941 3.400411 6.717678 6.317303 6.024157 5.027293 6.526647 0.000000 3.048774 8.059557 4.557909 2.203443 4.915258 3.526428 2.760839 4.229904 3.191680 5.632313 5.146619 1.105044 2.821196 7.057723 8.146371 9.561305 5.911934 5.256377 4.353631 3.744618 2.602184 3.800113 5.169905 3.881365 5.734674 5.586425 5.268354 4.790791 6.199522 1.792882 0.000000 2.813035 7.773539 3.667598 2.219949 3.842683 2.804596 2.910743 2.949305 2.765552 5.068509 3.950544 1.103707 3.506553 6.290731 7.593780 8.882928 4.669707 4.478983 3.863851 2.990338 3.355742 3.873579 3.813030 2.295312 5.332834 5.285522 4.290566 3.343437 4.920856 1.788882 1.774372 0.000000 5.411159 8.436172 5.669308 2.200799 5.168564 2.731435 3.497181 4.251797 4.767579 6.576023 6.749632 2.804735 1.106481 7.762096 8.673417 10.102107 6.151066 4.980608 2.870042 2.542756 3.693737 3.768482 4.780646 4.603867 7.115013 6.126052 7.284996 6.481738 7.558167 2.535442 3.246620 3.796073 0.000000 5.066673 6.975429 5.020101 2.210307 4.592814 2.807242 2.728415 4.207219 4.216062 5.543451 6.370974 3.501543 1.106481 6.696668 7.376815 8.833261 5.615175 4.091142 2.457635 3.237574 2.905103 2.535786 4.851509 4.824287 6.108448 4.866730 6.881112 6.400601 7.110506 3.761353 3.813394 4.385822 1.788914 0.000000 4.580501 7.809498 5.384891 2.205782 5.357188 3.499961 2.793281 4.826149 4.154325 6.055080 6.523879 2.737205 1.105808 7.429357 8.204522 9.706525 6.448807 5.154907 3.690406 3.769330 2.455399 3.217136 5.643292 5.069402 6.357241 5.535118 6.817998 6.433337 7.449007 2.983833 2.582682 3.790686 1.788101 1.790318 0.000000 4.847828 3.258850 2.972537 6.431480 3.618719 6.162367 5.377865 5.064689 4.317627 2.209225 2.904731 7.081228 7.670264 1.106674 2.162190 2.687537 3.232575 3.911858 6.245306 7.130535 6.060780 5.129333 5.512701 5.248150 2.499643 3.091562 3.145202 3.925140 2.304852 8.014187 7.467222 6.550746 8.476611 7.555824 8.156402 0.000000 5.144877 3.010499 2.819491 5.734234 2.712025 5.196582 4.858522 4.224902 4.223488 2.195841 3.410877 6.681056 6.817426 1.111149 2.130096 2.953833 2.279559 2.627865 5.027374 6.162601 5.701185 4.338137 4.516624 4.757905 3.096152 2.592685 4.061852 4.251405 2.953411 7.508323 7.228128 6.325952 7.549366 6.533495 7.466696 1.767696 0.000000 7.369693 3.248370 5.318803 8.415355 5.449350 7.933293 7.377824 6.941621 6.659478 4.271562 5.530961 9.347040 9.426474 2.762312 2.185484 1.105479 4.866719 5.310766 7.683459 8.893399 8.064939 6.793963 7.124496 7.405069 4.678043 4.620959 5.860488 6.472334 4.794650 10.219801 9.800164 8.949840 10.211078 9.039559 10.002245 2.715345 2.746508 0.000000 7.066642 3.048214 5.474089 8.732605 6.074718 8.546340 7.485719 7.602736 6.612217 4.216587 5.548613 9.529130 9.771511 2.985140 2.159980 1.107942 5.685716 6.039422 8.422410 9.571324 7.983522 7.030636 8.000281 7.908218 4.182366 4.660093 5.535059 6.598429 4.952168 10.506921 9.799425 9.106710 10.666087 9.462073 10.174714 2.712042 3.573398 1.778721 0.000000 7.858981 2.585738 6.106330 8.967770 6.414485 8.709467 7.743771 7.958463 7.192118 4.734123 6.563984 10.000214 9.792126 3.520718 2.170484 1.101139 6.083122 6.070992 8.357720 9.745707 8.241764 7.059068 8.285783 8.485475 4.933303 4.788742 6.722357 7.600902 6.037357 10.934274 10.311186 9.743319 10.675984 9.290498 10.241177 3.758187 3.805543 1.808994 1.793448 0.000000 C14H24O2 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 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,12,13,11,8,14,6,5,10,7,15,9,4,3,2,1/E:(2,3)/CRV:11.3,12.3,15.1,16.1/rA:40O1O1CCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s5s6;s1s3s7;s3;s3;s4;s4;s10;s2s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9480243 0.2554035 0.2489847 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= 51768 LenC2= 9585 LenP2D= 31285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.36D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -696.942284214824 -697.101613983678 -0.159329768853 -697.239627738878 -0.138013755200 -696.305684543339 0.933943195539 -697.309127227707 -1.003442684369 -697.397247082917 -0.088119855209 -697.399918269965 -0.002671187048 -697.400148347619 -0.000230077654 -697.400164737074 -0.000016389455 -697.400233766423 -0.000069029349 -697.400232496250 0.000001270173 -697.400234306491 -0.000001810242 -697.400234318150 -0.000000011659 -697.400234331140 -0.000000012990 -697.400234331268 -0.000000000128 -697.400234331456 -0.000000000188 -697.400234331470 -0.000000000014 -697.400234331 17 6.937350066821e+02 -3.975288519457e+03 1.407944723805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813872. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 1.56D+02 3.31D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 5.63D+01 1.47D+00. 120 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 6.60D-02 2.27D-02. 120 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 2.80D-05 5.49D-04. 51 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 1.48D-09 4.40D-06. 3 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 6.94D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 534 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.477 6.133 141.450 3.045 1.531 134.926 243.789 4.208 256.393 8.582 -0.303 245.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2942.600S 2018-03-20T15:36:30.000+01:00 -18.75988 -18.74781 -9.99652 -9.97859 -9.92105 -9.92003 -9.91345 -9.90560 -9.90247 -9.89967 -9.89722 -9.89703 -9.89368 -9.88371 -9.88078 -9.87674 -0.95550 -0.94356 -0.76564 -0.74473 -0.70924 -0.68631 -0.66300 -0.64541 -0.61421 -0.60996 -0.59595 -0.54481 -0.53736 -0.48159 -0.47491 -0.44748 -0.43139 -0.43067 -0.42026 -0.41405 -0.40569 -0.39458 -0.39127 -0.37911 -0.37671 -0.36961 -0.35812 -0.35244 -0.34492 -0.34387 -0.34099 -0.32936 -0.32759 -0.31841 -0.31737 -0.31012 -0.30870 -0.30115 -0.29356 -0.28224 -0.27965 -0.27768 -0.27271 -0.26257 -0.20517 -0.18959 -0.06776 -0.06153 0.06621 0.07119 0.08325 0.08889 0.09223 0.10156 0.10518 0.10944 0.11411 0.11846 0.12264 0.12776 0.13353 0.13666 0.14601 0.14705 0.15027 0.15437 0.15953 0.16146 0.16813 0.17184 0.17466 0.18263 0.18640 0.19648 0.19711 0.20393 0.20778 0.20973 0.21401 0.21761 0.23064 0.23581 0.24688 0.25177 0.25505 0.25875 0.26576 0.27644 0.27839 0.28546 0.29581 0.29893 0.31092 0.32013 0.32682 0.33076 0.33752 0.33993 0.34931 0.36087 0.36473 0.37914 0.38018 0.39156 0.39869 0.41026 0.41499 0.41696 0.44031 0.44108 0.45938 0.46632 0.47120 0.48700 0.49209 0.50933 0.51456 0.52078 0.52577 0.54507 0.56331 0.57283 0.58344 0.59305 0.61170 0.61939 0.65700 0.67067 0.70609 0.75141 0.75486 0.77720 0.81383 0.83378 0.85007 0.85890 0.86325 0.87353 0.89951 0.90361 0.93187 0.94100 0.96790 0.97550 0.98250 0.99567 1.02930 1.03487 1.04281 1.04943 1.05910 1.07364 1.07989 1.09444 1.10028 1.12196 1.14723 1.15483 1.16007 1.16839 1.17479 1.19912 1.20647 1.23680 1.26221 1.28340 1.29727 1.32621 1.34401 1.36433 1.37017 1.44505 1.46760 1.52583 1.62872 1.75335 22.40396 22.46267 22.53743 22.58045 22.60572 22.61167 22.62843 22.64939 22.65513 22.66254 22.68701 22.69174 22.70498 22.72906 41.52038 41.57095 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 33 34 35 36 37 38 39 40 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.193946 -0.211029 0.318337 0.356805 -0.453726 -0.427286 -0.581188 -0.445001 0.121004 -0.476215 -0.780875 -0.751200 -0.749491 -0.526435 0.225146 -0.776355 0.202166 0.195884 0.194261 0.198000 0.233840 0.215932 0.197747 0.211767 0.236663 0.244683 0.249424 0.219415 0.205746 0.205717 0.229272 0.230801 0.216663 0.215516 0.219218 0.242947 0.253297 0.233710 0.241587 0.257198 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.193946 -0.211029 0.318337 0.356805 -0.055676 -0.035025 -0.131415 -0.035487 0.121004 0.005131 -0.106290 -0.085410 -0.098094 -0.030192 0.225146 -0.043860 0.00000 2.86075675e-01 3.58264966e-01 1.56540719e+00 1.80476673e+02 6.13326995e+00 1.41449525e+02 3.04484891e+00 1.53077566e+00 1.34925881e+02 -12.0998 -7.5547 0.0006 0.0007 0.0009 7.5431 22.6194 28.9788 54.7316 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 22.2689 28.8742 54.6560 72.6290 89.8795 122.7847 128.8830 134.9192 177.9791 183.4422 190.4345 223.3172 237.1181 246.8135 253.5050 260.2988 296.4999 332.4437 350.1175 382.5247 383.9764 399.2240 412.0303 423.6513 470.2859 493.4274 501.3614 551.3582 595.7167 621.6858 713.7211 738.4420 757.5118 810.6724 831.1702 834.4254 860.7495 891.0770 908.7752 915.5137 932.1944 935.3446 952.4913 962.9555 980.2945 991.4257 1012.0766 1016.9896 1059.0497 1062.5165 1084.8538 1101.7205 1129.9268 1143.9770 1160.3050 1172.2502 1180.8342 1197.9543 1205.6533 1228.9680 1264.3883 1265.9640 1285.2458 1303.0756 1304.0957 1313.1329 1329.0757 1337.8645 1350.7009 1352.0764 1368.7460 1377.1764 1384.5975 1399.0734 1432.0050 1443.0035 1445.8432 1448.9071 1456.4974 1460.0722 1462.5185 1464.7027 1467.3524 1469.1141 1476.0184 1478.8767 1481.0439 1485.9387 1602.0170 1636.2413 2951.4456 2961.4683 2963.0038 2966.5816 2972.6333 2979.2832 2979.3841 2987.3153 2987.8964 2990.4002 3009.3344 3021.6535 3024.4202 3026.7322 3052.6649 3057.1712 3062.0053 3064.1210 3068.6296 3073.7169 3074.5178 3082.7587 3098.0635 3120.3694 5.4885 3.7401 2.9617 2.9750 2.4455 1.3446 2.0437 2.9210 1.6219 1.2662 1.7424 2.3317 1.2130 2.0332 2.5437 2.4998 3.2351 2.7071 2.4694 2.5911 2.1907 1.9558 2.3053 2.6360 2.2364 2.5468 2.4205 3.9918 3.4633 3.8421 3.1151 1.6037 2.2023 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