Gaussian 09 GINC-KIMIK2031 CBGUSER 000194267 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 320.1663999999998 0 1 AuxInfo=1/0/N:23,17,20,22,16,14,21,15,18,19,12,24,10,9,11,13,6,8,4,3,5,2,7,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,18.1/rA:42OOOOOOOO1CCCCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s15;;s7s16s18;s17s18;s18;s21;s21;s7s8s22;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s6;s16;s17;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26139.inp" -scrdir="/scratch/" chk=000194267.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 000194267 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 18 20 21 21 22 22 23 23 23 12 13 13 15 9 32 10 33 11 34 14 35 19 24 24 10 11 25 12 26 13 27 14 28 29 30 31 16 17 19 36 20 37 19 20 21 38 22 23 24 39 40 41 42 1.4525 1.4351 1.4395 1.38 1.4149 0.997 1.4196 0.9814 1.4256 0.9915 1.4258 0.9838 1.3544 1.4619 1.1975 1.5485 1.554 1.1144 1.5486 1.1165 1.5456 1.1175 1.5363 1.1115 1.1061 1.1127 1.105 1.3856 1.4212 1.4102 1.0889 1.3797 1.0885 1.4174 1.4184 1.451 1.0926 1.3615 1.4897 1.4384 1.0922 1.1009 1.1012 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 9 10 11 14 19 3 3 3 10 10 11 4 4 4 9 9 12 5 5 5 9 9 13 1 1 1 10 10 14 1 1 1 2 2 11 6 6 6 12 12 30 2 2 16 15 15 19 15 15 20 19 19 20 7 7 16 17 17 18 18 18 22 21 21 24 21 21 21 40 40 41 7 7 8 1 2 3 4 5 6 7 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 13 15 32 33 34 35 24 10 11 25 11 25 25 9 12 26 12 26 26 9 13 27 13 27 27 10 14 28 14 28 28 2 11 29 11 29 29 12 30 31 30 31 31 16 17 17 19 36 36 20 37 37 20 21 21 16 18 18 18 38 38 22 23 23 24 39 39 40 41 42 41 42 42 8 22 22 115.169 119.5275 110.1528 112.0202 110.5834 110.3586 120.9823 111.1155 108.7399 103.1154 110.1541 111.6628 111.8407 113.2849 108.5649 103.0542 109.3696 111.0592 111.3866 107.0868 112.3193 103.4319 111.2067 110.7475 111.7107 108.3657 103.7338 108.9186 112.5175 112.358 110.5131 103.457 112.3542 110.2236 103.0624 111.4134 115.4633 109.8735 103.4823 110.5884 110.4771 111.5616 110.5734 125.2526 112.1046 122.6422 117.1175 123.1782 119.6583 118.7319 119.1075 122.1606 117.5819 118.1437 124.2738 115.1966 122.3251 122.4782 121.4463 119.4139 119.1397 119.3799 119.6526 120.9675 123.3768 122.0671 114.5562 112.8312 111.5692 111.5212 106.5614 106.5421 107.4716 110.9548 115.792 133.2532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 15 15 15 13 13 32 32 32 33 33 33 34 34 34 35 35 35 24 24 19 19 3 3 3 11 11 11 25 25 25 3 3 3 10 10 10 25 25 25 4 4 4 9 9 9 26 26 26 5 5 5 9 9 9 27 27 27 1 1 1 10 10 10 28 28 28 2 2 17 17 2 2 16 16 15 15 36 36 15 15 37 37 20 20 21 21 19 19 21 21 19 19 20 20 18 18 23 23 18 18 18 22 22 22 21 21 39 39 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 22 22 22 22 12 12 12 13 13 13 13 13 13 15 15 9 9 9 10 10 10 11 11 11 14 14 14 19 19 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 10 14 28 2 11 29 1 11 29 16 17 10 11 25 9 12 26 9 13 27 12 30 31 16 18 8 22 4 12 26 4 12 26 4 12 26 5 13 27 5 13 27 5 13 27 1 14 28 1 14 28 1 14 28 1 2 29 1 2 29 1 2 29 6 30 31 6 30 31 6 30 31 19 36 19 36 20 37 20 37 7 18 7 18 18 38 18 38 7 16 7 16 17 38 17 38 22 23 22 23 24 39 24 39 40 41 42 40 41 42 7 8 7 8 61.2325 -178.9966 -61.2799 -166.5272 -56.0595 74.2494 -65.2122 177.5958 53.1888 6.7016 -173.0246 -72.725 48.6767 167.5203 -32.1182 89.5787 -152.208 -101.2626 21.1 141.7084 -73.7559 168.2622 49.8324 -179.9709 0.1449 179.9727 -0.0036 -61.8584 176.8965 53.559 177.5714 56.3263 -67.0113 52.6685 -68.5766 168.0859 -49.206 -172.2603 62.8995 72.7821 -50.2722 -175.1125 -162.417 74.5287 -50.3115 175.8365 61.7301 -63.7693 -60.1012 -174.2076 60.293 63.0423 -51.0641 -176.5635 -71.0392 39.6759 161.3846 48.959 159.6741 -78.6172 173.2563 -76.0287 45.6801 90.1547 -156.2912 -32.8627 -152.9447 -39.3906 84.0379 -26.4482 87.1059 -149.4656 -179.3306 3.1466 0.368 -177.1547 179.482 -0.5683 -0.2524 179.6973 -179.9638 -0.0798 -2.3497 177.5342 -0.1657 179.9422 179.8863 -0.0058 179.5677 -0.308 -0.1822 179.942 0.4313 -179.6763 -179.8355 0.0569 0.0767 -179.9186 -179.6551 0.3496 0.0631 -179.9905 -179.9417 0.0046 179.6782 59.7453 -60.448 -0.317 -120.2499 119.5568 -0.1009 179.9296 179.9491 -0.0204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13444 LenP2D= 42038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.97D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00410 0.00504 0.00713 0.00826 0.00901 0.00985 0.01349 0.01393 0.01446 0.01495 0.01536 0.01708 0.01808 0.01917 0.01990 0.02023 0.02064 0.02070 0.02116 0.02138 0.02148 0.02203 0.02301 0.02927 0.03043 0.04155 0.04503 0.04659 0.04813 0.04968 0.05190 0.05283 0.05602 0.05879 0.06070 0.06517 0.06749 0.07018 0.07275 0.07302 0.07365 0.08253 0.09144 0.10799 0.11677 0.11740 0.13707 0.13930 0.15387 0.15816 0.15923 0.15997 0.16001 0.16005 0.16014 0.16024 0.16039 0.16136 0.16402 0.17007 0.17177 0.18637 0.19782 0.20214 0.21899 0.22485 0.23294 0.23494 0.24049 0.24661 0.24816 0.24999 0.25036 0.25797 0.26079 0.26868 0.27257 0.28116 0.29439 0.30018 0.31820 0.31882 0.32135 0.32246 0.32483 0.32691 0.33011 0.33321 0.33465 0.33535 0.33558 0.33620 0.34521 0.34563 0.34977 0.35119 0.36184 0.37099 0.37855 0.38129 0.39698 0.39841 0.40782 0.41197 0.41993 0.42295 0.42661 0.43878 0.44154 0.47006 0.48187 0.48430 0.49253 0.49982 0.50602 0.50891 0.51762 0.53063 1.01322 RFO step: Lambda=-3.29862720D-07. 1 2 0.00106752 0.00000081 0.00000074 0.00000022 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 R41 R42 R43 R44 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 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 2.83006 2.78101 2.72063 2.66746 2.77129 1.88345 2.75972 1.87686 2.77887 1.87438 2.76223 1.87450 2.63594 2.77005 2.35097 2.92096 2.92450 2.08975 2.90690 2.10349 2.90562 2.08612 2.89005 2.09966 2.10471 2.07932 2.10014 2.66035 2.68430 2.66724 2.06392 2.64477 2.06556 2.69770 2.69406 2.75911 2.06777 2.61306 2.85822 2.75427 2.06630 2.08162 2.09048 2.09050 1.94027 2.07685 1.85428 1.87102 1.90681 1.88544 2.11654 1.91012 1.92387 1.83771 1.94882 1.90374 1.93619 1.92618 1.87734 1.93435 1.93457 1.88717 1.90453 1.88279 1.96334 1.85821 1.90927 1.92589 1.92354 1.88621 1.84223 1.90304 1.99403 1.92185 1.91305 1.87320 1.91725 1.91197 1.88312 1.94369 1.93346 1.94289 1.85343 1.94708 1.90615 1.90839 1.90462 2.17043 1.99644 2.11630 2.06269 2.14949 2.07069 2.08444 2.07322 2.12551 2.04770 2.06951 2.16597 2.02200 2.12540 2.13577 2.11931 2.07869 2.08517 2.07892 2.09653 2.10773 2.16325 2.11422 2.00571 1.93949 1.94045 1.93932 1.88608 1.88574 1.87005 2.03660 2.01271 2.23387 1.11144 -3.03140 -0.97748 3.10946 -1.13074 0.99680 -1.29864 2.91932 0.79391 0.11470 -3.02000 -1.43778 0.71205 2.80131 0.85086 2.96331 -1.23923 -1.84877 0.25855 2.36720 -1.02907 -3.10190 1.10800 3.14137 0.00711 3.13249 -0.00953 -1.14506 3.06015 0.97331 3.00315 0.92517 -1.16167 0.85700 -1.22097 2.97537 -0.89747 -3.03829 1.12589 1.22960 -0.91122 -3.03022 -2.92603 1.21633 -0.90267 -3.09930 1.13924 -1.02228 -0.99213 -3.03677 1.08489 1.08427 -0.96036 -3.12189 -1.08940 0.94738 3.07911 1.00264 3.03942 -1.11204 3.12306 -1.12335 1.00839 1.08489 3.12587 -1.07433 -3.12852 -1.08754 0.99544 -0.96228 1.07870 -3.12151 -3.11469 0.05459 0.01956 -3.09435 3.12624 -0.00853 -0.00869 3.13972 3.13141 -0.01756 -0.03660 3.09762 -0.00499 -3.14023 3.12957 -0.00567 3.13833 0.00454 -0.00023 -3.13402 0.00697 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-0.00002 -0.00002 -0.00025 -0.00023 -0.00024 -0.00026 -0.00024 -0.00025 -0.00010 0.00034 -0.00010 0.00034 0.00072 0.00018 -0.00021 0.00000 -0.00014 0.00007 0.00004 0.00018 0.00039 0.00005 0.00007 -0.00002 0.00009 -0.00053 -0.00003 0.00012 0.00017 -0.00003 -0.00001 0.00006 0.00015 -0.00005 -0.00024 0.00000 0.00001 0.00007 -0.00009 -0.00006 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00010 0.00003 0.00013 0.00000 -0.00009 -0.00008 0.00028 0.00000 0.00003 0.00000 0.00001 -0.00045 -0.00018 0.00010 0.00004 -0.00028 0.00008 0.00007 0.00011 -0.00003 -0.00010 0.00006 0.00008 -0.00013 0.00012 0.00024 -0.00027 0.00017 -0.00021 -0.00006 -0.00009 -0.00023 -0.00005 0.00031 -0.00006 0.00011 -0.00013 0.00006 -0.00024 0.00042 0.00028 -0.00042 0.00019 -0.00018 -0.00013 -0.00011 -0.00009 0.00031 -0.00016 0.00013 0.00000 -0.00013 0.00004 0.00012 -0.00011 0.00003 0.00008 -0.00011 -0.00006 0.00017 -0.00001 -0.00010 0.00011 0.00001 0.00000 -0.00001 -0.00007 -0.00001 0.00009 -0.00006 0.00005 0.00000 -0.00005 -0.00009 0.00014 -0.00005 0.00008 -0.00003 0.00006 0.00003 0.00003 -0.00007 -0.00005 -0.00001 0.00023 0.00005 -0.00028 0.00070 0.00116 0.00058 -0.00043 -0.00055 -0.00036 0.00045 0.00061 0.00035 -0.00050 -0.00064 0.00163 0.00175 0.00153 -0.00082 -0.00038 -0.00046 -0.00101 -0.00082 -0.00086 -0.00313 -0.00296 -0.00319 -0.00014 -0.00029 -0.00041 0.00040 -0.00008 -0.00057 -0.00047 -0.00016 -0.00065 -0.00055 -0.00009 -0.00058 -0.00048 0.00040 0.00055 0.00025 0.00056 0.00071 0.00041 0.00061 0.00076 0.00047 -0.00056 -0.00079 -0.00076 -0.00015 -0.00038 -0.00035 -0.00034 -0.00058 -0.00055 0.00009 0.00016 0.00018 0.00004 0.00011 0.00012 0.00024 0.00031 0.00032 0.00039 0.00038 0.00047 0.00051 0.00049 0.00059 0.00085 0.00084 0.00093 -0.00034 -0.00060 -0.00020 -0.00045 0.00020 0.00027 0.00007 0.00015 0.00010 0.00025 0.00034 0.00049 0.00001 0.00023 -0.00007 0.00015 -0.00001 -0.00017 0.00003 -0.00013 0.00004 -0.00019 -0.00001 -0.00023 0.00009 0.00012 0.00014 0.00017 0.00005 0.00005 0.00002 0.00002 -0.00029 -0.00027 -0.00029 -0.00026 -0.00023 -0.00026 -0.00029 0.00064 -0.00029 0.00063 2.83079 2.78119 2.72043 2.66746 2.77115 1.88351 2.75977 1.87703 2.77926 1.87444 2.76230 1.87447 2.63603 2.76952 2.35094 2.92108 2.92467 2.08972 2.90689 2.10355 2.90577 2.08607 2.88981 2.09966 2.10472 2.07939 2.10006 2.66029 2.68430 2.66722 2.06393 2.64475 2.06557 2.69761 2.69410 2.75924 2.06777 2.61296 2.85814 2.75455 2.06630 2.08165 2.09048 2.09052 1.93982 2.07667 1.85438 1.87106 1.90653 1.88552 2.11661 1.91022 1.92384 1.83761 1.94888 1.90382 1.93606 1.92630 1.87758 1.93409 1.93475 1.88695 1.90447 1.88270 1.96311 1.85816 1.90958 1.92583 1.92364 1.88608 1.84229 1.90280 1.99445 1.92213 1.91263 1.87340 1.91708 1.91183 1.88301 1.94360 1.93377 1.94272 1.85357 1.94708 1.90601 1.90843 1.90474 2.17032 1.99647 2.11638 2.06258 2.14943 2.07086 2.08443 2.07312 2.12562 2.04771 2.06951 2.16596 2.02192 2.12538 2.13585 2.11925 2.07874 2.08517 2.07887 2.09643 2.10788 2.16320 2.11430 2.00569 1.93955 1.94048 1.93935 1.88601 1.88569 1.87004 2.03683 2.01276 2.23360 1.11214 -3.03024 -0.97690 3.10903 -1.13129 0.99644 -1.29820 2.91993 0.79426 0.11419 -3.02064 -1.43615 0.71380 2.80284 0.85004 2.96293 -1.23970 -1.84978 0.25773 2.36634 -1.03220 -3.10486 1.10481 3.14123 0.00682 3.13207 -0.00913 -1.14514 3.05958 0.97284 3.00299 0.92452 -1.16222 0.85691 -1.22156 2.97489 -0.89707 -3.03774 1.12615 1.23016 -0.91052 -3.02981 -2.92542 1.21709 -0.90221 -3.09986 1.13845 -1.02305 -0.99228 -3.03716 1.08453 1.08393 -0.96094 -3.12244 -1.08931 0.94754 3.07929 1.00268 3.03953 -1.11191 3.12330 -1.12304 1.00870 1.08528 3.12625 -1.07386 -3.12802 -1.08705 0.99603 -0.96143 1.07954 -3.12057 -3.11503 0.05399 0.01937 -3.09480 3.12645 -0.00825 -0.00862 3.13986 3.13150 -0.01731 -0.03625 3.09811 -0.00498 -3.14000 3.12951 -0.00551 3.13832 0.00438 -0.00020 -3.13414 0.00701 -3.14118 -3.13784 -0.00285 -0.00357 3.13782 3.14132 -0.00047 0.00076 -3.13964 -3.14064 0.00215 3.13769 1.03614 -1.04511 -0.00410 -2.10566 2.09628 0.00542 -3.13573 -3.13730 0.00474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000025 0.004547 0.001068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.401845e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 18 20 21 21 22 22 23 23 23 12 13 13 15 9 32 10 33 11 34 14 35 19 24 24 10 11 25 12 26 13 27 14 28 29 30 31 16 17 19 36 20 37 19 20 21 38 22 23 24 39 40 41 42 1.4976 1.4716 1.4397 1.4116 1.4665 0.9967 1.4604 0.9932 1.4705 0.9919 1.4617 0.9919 1.3949 1.4658 1.2441 1.5457 1.5476 1.1059 1.5383 1.1131 1.5376 1.1039 1.5293 1.1111 1.1138 1.1003 1.1113 1.4078 1.4205 1.4114 1.0922 1.3996 1.093 1.4276 1.4256 1.4601 1.0942 1.3828 1.5125 1.4575 1.0934 1.1015 1.1062 1.1062 -DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 13 9 10 11 14 19 3 3 3 10 10 11 4 4 4 9 9 12 5 5 5 9 9 13 1 1 1 10 10 14 1 1 1 2 2 11 6 6 6 12 12 30 2 2 16 15 15 19 15 15 20 19 19 20 7 7 16 17 17 18 18 18 22 21 21 24 21 21 21 40 40 41 7 7 8 1 2 3 4 5 6 7 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 13 15 32 33 34 35 24 10 11 25 11 25 25 9 12 26 12 26 26 9 13 27 13 27 27 10 14 28 14 28 28 2 11 29 11 29 29 12 30 31 30 31 31 16 17 17 19 36 36 20 37 37 20 21 21 16 18 18 18 38 38 22 23 23 24 39 39 40 41 42 41 42 42 8 22 22 111.1691 118.9946 106.2426 107.2014 109.252 108.0277 121.2689 109.4416 110.2297 105.293 111.6594 109.0761 110.9353 110.362 107.5635 110.8303 110.8429 108.1269 109.1214 107.876 112.4909 106.4679 109.3934 110.3454 110.2104 108.0719 105.5522 109.0362 114.2494 110.1141 109.6097 107.3267 109.8505 109.5475 107.8949 111.365 110.7789 111.3192 106.1939 111.5597 109.2141 109.3425 109.1267 124.3566 114.3874 121.2548 118.1833 123.1564 118.6418 119.4296 118.7866 121.7826 117.3246 118.5742 124.101 115.8518 121.7763 122.3705 121.4276 119.1001 119.4714 119.1136 120.1221 120.7643 123.9451 121.1359 114.9189 111.1246 111.1798 111.1149 108.0643 108.045 107.146 116.6888 115.3199 127.9914 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 13 13 13 12 12 12 15 15 15 13 13 32 32 32 33 33 33 34 34 34 35 35 35 24 24 19 19 3 3 3 11 11 11 25 25 25 3 3 3 10 10 10 25 25 25 4 4 4 9 9 9 26 26 26 5 5 5 9 9 9 27 27 27 1 1 1 10 10 10 28 28 28 2 2 17 17 2 2 16 16 15 15 36 36 15 15 37 37 20 20 21 21 19 19 21 21 19 19 20 20 18 18 23 23 18 18 18 22 22 22 21 21 39 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 22 22 22 12 12 12 13 13 13 13 13 13 15 15 9 9 9 10 10 10 11 11 11 14 14 14 19 19 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 10 14 28 2 11 29 1 11 29 16 17 10 11 25 9 12 26 9 13 27 12 30 31 16 18 8 22 4 12 26 4 12 26 4 12 26 5 13 27 5 13 27 5 13 27 1 14 28 1 14 28 1 14 28 1 2 29 1 2 29 1 2 29 6 30 31 6 30 31 6 30 31 19 36 19 36 20 37 20 37 7 18 7 18 18 38 18 38 7 16 7 16 17 38 17 38 22 23 22 23 24 39 24 39 40 41 42 40 41 42 7 8 7 63.6808 -173.6863 -56.0056 178.1587 -64.7867 57.1122 -74.4067 167.2648 45.4874 6.5716 -173.0335 -82.3786 40.7974 160.5034 48.7509 169.7852 -71.0029 -105.9267 14.8139 135.6305 -58.9612 -177.7256 63.4839 179.9875 0.4071 179.4782 -0.5462 -65.6069 175.3338 55.7664 172.0679 53.0086 -66.5589 49.1027 -69.9566 170.4759 -51.4211 -174.0813 64.509 70.4509 -52.2093 -173.619 -167.6492 69.6905 -51.7192 -177.5771 65.2737 -58.5725 -56.8451 -173.9943 62.1595 62.1244 -55.0248 -178.8711 -62.4181 54.2806 176.42 57.4469 174.1457 -63.715 178.9382 -64.3631 57.7763 62.1597 179.0992 -61.5549 -179.2512 -62.3117 57.0343 -55.1346 61.8049 -178.8491 -178.4584 3.1278 1.1209 -177.2929 179.1206 -0.4887 -0.498 179.8927 179.4163 -1.0061 -2.0968 177.4808 -0.2858 -179.922 179.3114 -0.3248 179.8131 0.2602 -0.0131 -179.566 0.3995 -179.9656 -179.7849 -0.15 -0.21 179.7768 179.9765 -0.0367 0.0407 -179.8914 -179.9461 0.1218 179.7932 59.3816 -59.8635 -0.2202 -120.6318 120.1232 0.3268 -179.7009 -179.7373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 320.1663999999998 AuxInfo=1/0/N:23,17,20,22,16,14,21,15,18,19,12,24,10,9,11,13,6,8,4,3,5,2,7,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,18.1/rA:42OOOOOOOO1CCCCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s15;;s7s16s18;s17s18;s18;s21;s21;s7s8s22;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s6;s16;s17;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256784 0.000000 4.170514 4.704457 0.000000 3.668058 5.451702 2.946142 0.000000 3.048742 2.584227 2.675530 4.301315 0.000000 3.065315 5.199780 6.143233 3.995423 5.880530 0.000000 4.803692 4.787422 8.795248 8.162324 7.196710 5.191349 0.000000 6.800653 6.981941 10.830950 9.891997 9.360762 6.436215 2.196231 0.000000 2.894219 3.714156 1.414853 2.480082 2.397667 4.928268 7.456091 9.456081 0.000000 2.434261 4.053977 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7.389675 4.910434 3.747745 5.156609 2.907773 2.493391 4.331439 2.507410 1.457494 3.887995 0.000000 3.392851 4.176581 2.056458 2.631851 3.403121 5.231615 7.224844 9.207970 1.105851 2.174718 2.200207 2.855416 2.854637 4.294170 5.209652 5.388475 6.435171 7.749530 6.730680 7.584233 9.100979 9.451160 10.272583 8.661785 0.000000 2.708838 4.394613 2.655287 2.127881 2.743912 4.148885 7.725092 9.753002 2.167682 1.113121 2.836315 2.174187 3.335561 2.788408 5.500642 5.800592 6.649699 8.109510 7.159096 7.848215 9.483575 9.898064 10.601795 9.164779 3.077355 0.000000 3.421507 2.701477 2.772200 4.641622 2.073988 6.137153 6.987978 9.212649 2.191257 3.514251 1.103926 3.939835 2.180738 5.392254 3.963009 4.751285 4.805713 6.686288 6.067295 6.109443 8.114663 8.801488 9.018716 8.379939 2.495243 3.853252 0.000000 2.136075 3.975643 4.169526 2.662094 4.323394 2.691273 5.431704 7.225067 2.805371 2.185480 3.317312 1.111093 2.663404 2.171177 4.480272 4.067376 5.895086 6.542450 5.275095 6.768347 7.756761 7.844263 9.105524 6.843955 2.674613 3.099985 4.103175 0.000000 2.122037 2.116961 4.178421 4.346305 3.461304 4.274174 4.708056 6.847571 2.802635 3.299442 2.195386 2.673743 1.113765 4.022517 2.683998 2.737699 3.999939 5.063768 4.068431 4.999009 6.411399 6.811960 7.593224 6.143377 2.690441 3.995320 2.522317 2.402025 0.000000 3.378883 5.712943 5.241928 2.697714 5.462783 2.060198 6.811896 8.314941 4.279450 2.838874 5.022471 2.158064 4.580769 1.100328 6.201407 5.761948 7.531066 8.068590 6.819888 8.346793 9.182326 9.159811 10.529329 8.095703 4.510872 3.151640 6.026914 2.504948 4.722611 0.000000 2.650515 4.880972 5.113815 3.393701 4.513809 2.136719 6.666057 8.403343 4.196126 2.804129 4.499199 2.167923 4.054926 1.111348 5.437698 5.289658 6.609101 7.434820 6.386601 7.496542 8.617521 8.809228 9.824233 7.968227 4.802117 2.555004 5.594310 3.089360 4.590679 1.801990 0.000000 4.251188 4.747656 0.996678 3.522122 2.224355 6.472547 9.005366 11.185562 1.990390 2.788676 2.474013 4.117684 3.904864 5.225929 6.125145 6.805451 7.045002 8.956486 8.210077 8.401931 10.407268 11.024397 11.364039 10.460991 2.850797 2.595697 2.820459 4.667324 4.499071 5.561012 5.110427 0.000000 4.431402 6.064172 2.489801 0.993190 4.477599 5.289871 8.904011 10.744884 2.537722 1.994248 4.027000 3.272690 4.723191 3.945781 7.135357 7.216907 8.405417 9.676514 8.561617 9.568493 11.011478 11.260674 12.243825 10.338833 2.715914 2.441739 4.699295 3.520340 4.886655 3.640927 4.195760 3.117391 0.000000 2.531435 2.576419 3.554196 4.589258 0.991881 5.112287 7.024238 9.281447 2.994638 3.166153 2.026844 3.433874 2.452486 4.299658 3.844651 4.735017 4.592196 6.579808 6.038325 5.921936 8.015932 8.761128 8.865806 8.404220 3.966604 2.714521 2.805189 4.261450 3.543415 5.155158 3.955741 3.014995 4.838125 0.000000 2.457781 4.254472 6.347548 4.821266 5.314369 0.991942 4.372804 6.007025 5.042171 4.077209 4.906809 2.633992 3.738371 2.004489 4.166342 3.515866 5.337815 5.472518 4.317634 5.877909 6.494689 6.513591 7.804288 5.602684 5.340800 4.287919 5.835193 2.942710 3.939771 2.882020 2.413955 6.463242 5.754630 4.685710 0.000000 2.614045 2.813519 6.243332 5.661430 5.055756 3.444698 2.560761 4.731060 4.802850 4.693401 4.179958 3.394630 2.658928 4.012180 2.203771 1.092178 3.471033 3.459454 2.159366 3.929702 4.641693 4.817229 6.002978 4.026297 4.775964 5.238153 4.656346 3.116092 2.303166 4.840859 4.623152 6.465794 6.447975 4.703727 2.819920 0.000000 4.703025 2.550813 7.115434 8.118483 4.711197 6.901525 5.297283 7.424121 6.205600 6.712427 4.712321 6.152218 3.984684 6.990779 2.169755 3.440862 1.093048 3.463305 3.904286 2.182879 4.727409 5.906414 5.084383 6.233280 6.610633 6.731936 4.657416 6.429426 4.447045 8.033148 6.980812 6.819552 8.561481 4.370831 6.031198 4.362497 0.000000 6.333665 4.535258 9.363718 9.950733 7.081172 7.826729 4.637312 6.238791 8.280366 8.625568 6.896406 7.733797 5.833685 8.341714 3.424259 3.932798 2.155370 2.182822 3.434095 1.094217 2.794353 4.162327 2.670964 4.997324 8.527532 8.749561 6.871315 7.832905 5.999564 9.379530 8.444153 9.170748 10.533693 6.643112 6.883723 5.023851 2.507566 0.000000 8.264974 7.560821 11.993836 11.481225 10.336589 8.182870 3.441582 2.684009 10.599878 10.544330 9.694114 9.171996 8.221101 9.334012 6.160230 5.317677 5.914922 3.458117 3.908399 4.700075 2.161306 1.093437 2.746010 2.159361 10.511792 10.965083 9.879575 8.864476 7.885244 10.112187 9.793486 12.117489 12.308812 9.838859 7.461968 5.877780 6.866233 4.911656 0.000000 8.892605 7.653713 12.429832 12.413593 10.411905 9.400553 4.884957 4.946213 11.154622 11.279068 9.989448 10.063187 8.656918 10.371124 6.277687 5.941942 5.504437 3.496757 4.650778 4.106619 2.168407 2.621727 1.101548 4.079205 11.202904 11.557298 10.046780 9.924449 8.514836 11.290265 10.653900 12.397761 13.155234 9.910983 8.535942 6.809595 6.185775 3.761550 2.384031 0.000000 8.190537 6.586490 11.353547 11.711627 9.305313 9.225771 4.884126 5.621982 10.171086 10.503246 8.898040 9.448244 7.705945 9.988289 5.303849 5.284515 4.330080 2.885735 4.226812 2.995447 2.172661 3.253679 1.106234 4.540255 10.228523 10.777635 8.811008 9.332871 7.593550 10.950252 10.253013 11.289393 12.360761 8.908988 8.333770 6.275927 4.860595 2.455053 3.519426 1.786863 0.000000 7.950339 6.598515 11.463849 11.617469 9.213492 8.724877 4.879513 5.619186 10.265556 10.375918 9.000938 9.255384 7.751201 9.561019 5.308956 5.282013 4.337808 2.888008 4.225848 3.001429 2.171857 3.250087 1.106247 4.536725 10.472256 10.510452 9.107051 9.298030 7.824389 10.561522 9.686023 11.310600 12.320095 8.648410 7.783725 6.260592 4.873365 2.465327 3.515181 1.786656 1.780193 0.000000 0.4559233 0.1119009 0.0951316 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= 266 266 266 266 266 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13344 LenP2D= 41598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.17D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 267 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1220.30563750691 -1220.22064877862 0.084988728290 -1220.59076194123 -0.370113162615 -1220.36355078033 0.227211160898 -1220.70646032207 -0.342909541740 -1220.74822420750 -0.041763885422 -1220.75014212924 -0.001917921744 -1220.75082495203 -0.000682822790 -1220.75085862186 -0.000033669835 -1220.75086389410 -0.000005272237 -1220.75064331238 0.000220581723 -1220.75064331182 0.000000000558 -1220.75064360258 -0.000000290763 -1220.75064380354 -0.000000200958 -1220.75064385397 -0.000000050426 -1220.75064385716 -0.000000003187 -1220.75064385724 -0.000000000086 -1220.75064385724 0.000000000001 -1220.75064386 18 1.216485141805e+03 -7.111882966452e+03 2.547678133360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.18806213e-01 2.11981217e+00 5.99501152e-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 41 42 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008908053 -0.000881061 0.009115093 0.006633687 0.009809186 -0.005382572 0.029248617 0.015305273 0.003203189 0.022096180 -0.017588804 -0.001582235 0.004976585 0.004115772 0.027816803 -0.017264186 -0.021322852 -0.009875521 0.000170792 -0.004782363 -0.002202391 -0.037000855 -0.067119493 -0.026794422 -0.008258346 -0.002697963 -0.000061496 -0.012733753 0.002930755 -0.002794225 -0.001838608 -0.000566023 -0.028129161 0.009426414 -0.002245122 0.017010701 -0.001195695 0.013775105 0.007589026 0.019032626 -0.004922615 -0.004767726 -0.001937696 0.014005695 0.006263932 -0.007035937 -0.005438405 -0.002117300 0.004676522 -0.001311208 -0.000752592 -0.002030770 -0.000175669 0.000544986 0.015453751 0.012421426 0.001695772 -0.012306735 0.004370140 0.005288154 0.007838585 0.010719765 0.003883801 -0.014455046 -0.014476290 -0.004342918 -0.010894505 0.007059279 0.006161133 0.027268331 0.039340841 0.014539542 -0.006215641 -0.004231391 0.003822090 -0.007823803 0.003302788 -0.005736501 -0.001646240 -0.010970594 -0.001683118 0.005635572 -0.003372606 0.000266331 0.002636464 0.001763324 -0.005077894 -0.003169656 0.008332741 0.001094499 0.004274829 0.006585132 0.002079345 -0.003981207 -0.001794748 -0.003568332 0.002264466 0.001229821 -0.006314664 -0.001198111 0.002190423 -0.000092494 -0.005256792 0.001063156 -0.000227226 -0.000480658 -0.000433391 -0.000444792 0.002037612 0.001967523 0.000090343 -0.000668150 0.001022905 0.000549651 -0.001043122 0.001102034 0.000750420 -0.000364057 -0.002942207 -0.001443218 0.001675650 0.003330435 -0.000887268 0.002360941 0.001529287 0.002513255 0.067119493 0.011814124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1220.78482546923 -1220.78488106470 -0.000055595469 -1220.78488007876 0.000000985947 -1220.78476129146 0.000118787299 -1220.78476114861 0.000000142849 -1220.78476138672 -0.000000238116 -1220.78476175503 -0.000000368311 -1220.78476179481 -0.000000039781 -1220.78476179551 -0.000000000697 -1220.78476179566 -0.000000000153 -1220.78476179567 -0.000000000001 -1220.78476180 11 1.215284001571e+03 -7.054038841689e+03 2.519361039506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833670 -18.826796 -18.809606 -18.792415 -18.781496 -18.777021 -18.762269 -18.761072 -10.045358 -10.035401 -10.002185 -10.000650 -9.989034 -9.978161 -9.978125 -9.974369 -9.962949 -9.953152 -9.945991 -9.940915 -9.934925 -9.932512 -9.932150 -9.921496 -1.031094 -1.018250 -0.976934 -0.963142 -0.952929 -0.951779 -0.936125 -0.929005 -0.815489 -0.778681 -0.741797 -0.736871 -0.711790 -0.699492 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0.39606 1.13235 0.85945 0.94544 0.91960 1.06719 1.22958 1.13958 0.35693 0.44683 0.34734 1.13233 0.85946 0.94295 0.92758 1.05313 1.14579 1.24311 0.27820 0.42303 0.44677 1.13232 0.85950 0.94189 0.91569 1.22440 1.26120 0.95839 0.47789 0.47433 0.22031 1.13236 0.85947 0.94848 0.90713 0.97040 1.15964 1.30413 0.23598 0.41750 0.49373 1.13240 0.85924 0.95386 0.90315 1.09138 1.11834 1.20860 0.26373 0.29573 0.42326 1.13255 0.85911 0.98042 0.85504 1.26666 1.05798 1.04564 0.40725 0.24885 0.33987 1.17442 0.81401 0.73863 0.56308 0.74834 0.85909 0.94814 0.05550 0.05854 0.22745 1.17441 0.81403 0.74140 0.53573 0.83807 0.83430 0.88775 0.11256 0.06822 0.08933 1.17441 0.81397 0.73880 0.58803 0.86295 0.93082 0.76575 0.06550 0.19055 0.00997 1.17447 0.81392 0.74979 0.54166 0.82445 0.82440 0.89568 0.09275 -0.01370 0.13969 1.17452 0.81396 0.75674 0.56444 0.86805 0.75407 0.86939 0.06022 0.04638 0.22677 1.17437 0.81417 0.74268 0.62401 0.76342 0.89444 0.94154 0.06420 0.15562 0.19515 1.17447 0.81398 0.77819 0.31539 0.75429 0.92623 0.84528 -0.04542 -0.05722 0.11181 1.17424 0.81403 0.74221 0.56523 0.91291 0.90536 0.84694 0.08892 0.17461 0.25107 1.17431 0.81408 0.74561 0.57359 0.91657 0.89968 0.82123 0.08306 0.18388 0.21688 1.17425 0.81386 0.74507 0.47839 0.90585 0.89154 0.84538 -0.11618 -0.09453 0.12243 1.17442 0.81369 0.76951 0.37342 0.93876 0.78752 0.80858 -0.04292 0.03580 0.14015 1.17437 0.81400 0.75106 0.57542 0.92995 0.88807 0.79699 0.08004 0.12815 0.21836 1.17447 0.81388 0.76493 0.36569 0.90569 0.88257 0.76483 -0.19442 -0.01623 0.13234 1.17432 0.81406 0.74817 0.56457 0.93512 0.87941 0.82468 0.24142 0.08750 0.21034 1.17417 0.81430 0.72205 0.74212 0.91069 0.91151 0.91814 0.21432 0.20140 0.20051 1.17462 0.81390 0.80214 0.24412 0.77267 0.87280 0.80105 0.15532 0.08624 0.14990 0.51360 0.22480 0.51153 0.27529 0.51167 0.22711 0.51095 0.24602 0.51230 0.25354 0.51113 0.23153 0.51188 0.29781 0.47405 0.15797 0.47829 0.15663 0.47612 0.14567 0.48471 0.16040 0.50775 0.18504 0.51045 0.22646 0.51599 0.23387 0.50956 0.23477 0.50987 0.24707 0.50582 0.25316 0.50574 0.25245 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 41 42 O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.278821 -0.246567 -0.444280 -0.452374 -0.465919 -0.428820 -0.249697 -0.193378 -0.187202 -0.095799 -0.140747 -0.043101 -0.134535 -0.369599 0.382999 -0.475515 -0.428896 0.233944 0.201071 -0.356415 0.406243 -0.479593 -0.809213 0.127228 0.261596 0.213186 0.261217 0.243027 0.234162 0.257334 0.190305 0.367980 0.365079 0.378208 0.354899 0.307216 0.263088 0.250142 0.255668 0.243059 0.241015 0.241807 0.00000 -1.45147990e-01 2.58129545e+00 1.16400698e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3689 6.5610 2.9586 7.2067 -131.7832 -165.3752 -137.8038 -22.3281 -8.5564 -2.7404 13.2042 -20.3878 7.1836 -22.3281 -8.5564 -2.7404 -118.6242 177.1285 -58.2533 -9.7426 101.4130 81.9539 -7.9025 35.0278 1.9969 6.1626 -10205.9745 -2731.2886 -694.4869 -394.4788 353.5629 1.3184 -205.1228 464.2535 -185.7847 -2526.7580 -1966.3543 -523.6313 -93.3171 61.4819 -11.3897 0 -1220.7847618 8.089E-9 4.895E-5 9.8169877,-15.1578049,5.3408171,-16.6003748,-6.3615096,-2.03742 C01 [X(C16H18O8)] -0.145148 2.5812955 1.164007 @ -0.000123837 0.000053242 0.000140461 0.000026055 -0.000006740 -0.000026646 -0.000072049 0.000018949 -0.000033410 -0.000061501 -0.000045562 0.000049865 0.000057827 0.000049254 0.000068249 -0.000019939 0.000023611 -0.000016551 -0.000143946 -0.000029521 -0.000011468 -0.000038040 0.000025612 -0.000006743 0.000079155 0.000063543 -0.000007916 -0.000047676 -0.000073199 -0.000038892 -0.000040916 -0.000020090 -0.000080647 0.000184975 -0.000128763 -0.000034541 -0.000057683 0.000089586 -0.000033404 -0.000007695 0.000016120 -0.000008128 -0.000003451 -0.000011224 -0.000022279 -0.000000380 -0.000006205 0.000013857 -0.000032446 -0.000003407 0.000005699 0.000047565 -0.000012478 -0.000033976 0.000004162 0.000049646 0.000037719 0.000014830 0.000005394 0.000020971 -0.000069777 -0.000031556 -0.000007977 -0.000054760 0.000080929 0.000034545 0.000031402 -0.000012033 -0.000007140 0.000245857 -0.000084718 0.000009229 0.000007283 -0.000004320 -0.000005539 0.000025082 0.000002190 0.000007298 0.000004719 -0.000010411 -0.000002877 -0.000030927 -0.000028002 0.000013743 -0.000018285 -0.000015932 0.000013893 0.000027557 -0.000004454 -0.000021634 -0.000032552 0.000017584 -0.000024114 0.000025436 -0.000015969 0.000018855 0.000085350 0.000061331 -0.000028733 -0.000027079 -0.000005307 0.000008248 0.000001650 -0.000015693 0.000035770 0.000014331 0.000010678 -0.000015573 0.000014066 0.000001527 -0.000007445 -0.000003445 0.000001926 -0.000010351 0.000001850 -0.000007189 0.000001091 -0.000007594 0.000002391 0.000001140 -0.000001790 -0.000002177 0.000000422 -0.000003385 0.000001434 0.000004928 320.1663999999998 AuxInfo=1/0/N:23,17,20,22,16,14,21,15,18,19,12,24,10,9,11,13,6,8,4,3,5,2,7,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,18.1/rA:42OOOOOOOO1CCCCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s15;;s7s16s18;s17s18;s18;s21;s21;s7s8s22;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s6;s16;s17;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000194267 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H18O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.1663999999998 0 1 AuxInfo=1/0/N:23,17,20,22,16,14,21,15,18,19,12,24,10,9,11,13,6,8,4,3,5,2,7,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,18.1/rA:42OOOOOOOO1CCCCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s15;;s7s16s18;s17s18;s18;s21;s21;s7s8s22;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s6;s16;s17;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27000.inp" -scrdir="/scratch/" chk=000194267-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 000194267 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000423 0.000097 0.088927 0.026628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.444349e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2098.6089847712 276 648 276 89 89 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 42 42 42 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 0 0 320.1663999999998 AuxInfo=1/0/N:23,17,20,22,16,14,21,15,18,19,12,24,10,9,11,13,6,8,4,3,5,2,7,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,18.1/rA:42OOOOOOOO1CCCCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s15;;s7s16s18;s17s18;s18;s21;s21;s7s8s22;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s6;s16;s17;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345308 0.000000 4.204896 4.871447 0.000000 3.727909 5.589792 2.946960 0.000000 2.963036 2.830865 2.780405 4.392696 0.000000 2.857227 4.931959 6.261710 4.317049 5.649211 0.000000 5.072643 4.870423 8.786246 8.065218 7.460002 5.023126 0.000000 7.194952 7.179581 10.895268 9.856020 9.732308 6.484035 2.309676 0.000000 2.894994 3.769119 1.466503 2.468357 2.440189 5.006538 7.346485 9.435682 0.000000 2.457308 4.215399 2.459432 1.460382 3.046154 3.858814 7.204582 9.182234 1.545704 0.000000 2.463057 2.407758 2.472886 3.838599 1.470515 5.174039 6.654684 8.882477 1.547578 2.559294 0.000000 1.497605 3.692641 3.821557 2.419665 3.631005 2.470012 5.808468 7.717297 2.539188 1.538268 2.957235 0.000000 1.471646 1.439698 3.814132 4.219460 2.501291 4.168344 5.134411 7.369031 2.517824 2.919503 1.537589 2.449561 0.000000 2.410373 4.747548 5.028081 3.009249 4.726102 1.461707 6.067903 7.740264 3.926346 2.576355 4.353456 1.529349 3.744678 0.000000 3.021653 1.411561 6.180429 6.538964 4.222268 4.981158 3.665736 5.958918 4.962954 5.245561 3.732380 4.374456 2.456700 5.205313 0.000000 3.114671 2.493451 6.698600 6.489234 5.131600 4.293915 2.377988 4.686692 5.325441 5.378467 4.408291 4.200194 2.908827 4.843861 1.407795 0.000000 4.312528 2.380347 7.220360 7.860547 4.989594 6.225835 4.205324 6.338095 6.134696 6.512690 4.751140 5.731474 3.709683 6.498376 1.420470 2.464695 0.000000 5.443515 4.248104 8.958240 8.962434 7.044890 6.352189 2.465938 4.148039 7.665101 7.800446 6.538579 6.640969 5.167072 7.117927 2.840942 2.487501 2.464125 0.000000 4.453169 3.747921 8.102818 7.796305 6.480024 5.119874 1.394879 3.586416 6.724855 6.742044 5.798351 5.480137 4.314905 5.934043 2.418879 1.411445 2.811674 1.427563 0.000000 5.347071 3.676123 8.530029 8.952501 6.364223 6.800997 3.734552 5.569168 7.372008 7.662378 6.057984 6.709489 4.884378 7.327042 2.435184 2.838633 1.399551 1.425636 2.436965 0.000000 6.793528 5.707870 10.386581 10.259733 8.501842 7.345953 2.862076 3.674105 9.069151 9.154613 7.982668 7.919188 6.588729 8.273485 4.299598 3.798123 3.823622 1.460060 2.482652 2.549162 0.000000 7.193330 6.476228 10.907110 10.446715 9.248697 7.262191 2.469902 2.429873 9.517955 9.480402 8.602391 8.129970 7.129218 8.352350 5.080377 4.226262 4.914046 2.451206 2.816007 3.781876 1.382769 0.000000 7.966045 6.616616 11.426330 11.532854 9.355914 8.699800 4.374553 4.947406 10.182605 10.351592 8.971554 9.194677 7.677277 9.575011 5.262884 5.062520 4.420630 2.576032 3.870984 3.021092 1.512505 2.517797 0.000000 6.511172 6.207462 10.246690 9.484612 8.867004 6.230075 1.465849 1.244081 8.808598 8.656857 8.091819 7.238097 6.576997 7.389675 4.910435 3.747745 5.156609 2.907774 2.493392 4.331440 2.507411 1.457495 3.887995 0.000000 3.392851 4.176582 2.056458 2.631851 3.403121 5.231615 7.224844 9.207970 1.105851 2.174718 2.200207 2.855417 2.854638 4.294170 5.209652 5.388476 6.435172 7.749530 6.730681 7.584233 9.100980 9.451160 10.272584 8.661785 0.000000 2.708837 4.394613 2.655287 2.127880 2.743912 4.148884 7.725092 9.753003 2.167682 1.113121 2.836315 2.174187 3.335561 2.788407 5.500641 5.800592 6.649699 8.109510 7.159096 7.848215 9.483575 9.898064 10.601795 9.164780 3.077355 0.000000 3.421507 2.701477 2.772201 4.641623 2.073989 6.137153 6.987978 9.212649 2.191257 3.514252 1.103927 3.939836 2.180738 5.392254 3.963008 4.751285 4.805713 6.686287 6.067295 6.109442 8.114663 8.801489 9.018716 8.379940 2.495244 3.853253 0.000000 2.136074 3.975643 4.169526 2.662095 4.323394 2.691273 5.431703 7.225066 2.805371 2.185481 3.317311 1.111093 2.663403 2.171177 4.480271 4.067376 5.895085 6.542449 5.275094 6.768346 7.756760 7.844262 9.105523 6.843955 2.674613 3.099985 4.103175 0.000000 2.122037 2.116962 4.178421 4.346305 3.461305 4.274174 4.708056 6.847571 2.802636 3.299443 2.195387 2.673743 1.113765 4.022517 2.683998 2.737699 3.999940 5.063767 4.068430 4.999008 6.411399 6.811960 7.593223 6.143377 2.690442 3.995320 2.522318 2.402025 0.000000 3.378882 5.712943 5.241928 2.697714 5.462783 2.060197 6.811896 8.314941 4.279450 2.838874 5.022470 2.158064 4.580769 1.100328 6.201407 5.761948 7.531066 8.068590 6.819888 8.346793 9.182326 9.159811 10.529329 8.095703 4.510872 3.151640 6.026914 2.504948 4.722611 0.000000 2.650514 4.880972 5.113816 3.393701 4.513809 2.136718 6.666057 8.403343 4.196127 2.804129 4.499199 2.167923 4.054926 1.111347 5.437698 5.289658 6.609102 7.434820 6.386601 7.496542 8.617521 8.809228 9.824233 7.968227 4.802117 2.555004 5.594311 3.089359 4.590679 1.801990 0.000000 4.251188 4.747657 0.996679 3.522123 2.224355 6.472547 9.005367 11.185563 1.990390 2.788676 2.474013 4.117684 3.904864 5.225929 6.125145 6.805452 7.045003 8.956486 8.210077 8.401931 10.407269 11.024397 11.364039 10.460992 2.850797 2.595698 2.820460 4.667324 4.499072 5.561012 5.110428 0.000000 4.431401 6.064172 2.489801 0.993191 4.477598 5.289871 8.904012 10.744884 2.537722 1.994249 4.026999 3.272691 4.723191 3.945781 7.135357 7.216907 8.405418 9.676514 8.561618 9.568493 11.011478 11.260675 12.243825 10.338834 2.715914 2.441740 4.699295 3.520341 4.886656 3.640928 4.195761 3.117391 0.000000 2.531435 2.576418 3.554197 4.589258 0.991881 5.112286 7.024238 9.281447 2.994638 3.166154 2.026843 3.433875 2.452486 4.299658 3.844650 4.735017 4.592196 6.579807 6.038325 5.921935 8.015931 8.761127 8.865806 8.404220 3.966605 2.714522 2.805189 4.261450 3.543415 5.155159 3.955742 3.014996 4.838125 0.000000 2.457782 4.254473 6.347549 4.821266 5.314369 0.991942 4.372804 6.007025 5.042171 4.077209 4.906809 2.633992 3.738371 2.004489 4.166342 3.515867 5.337816 5.472518 4.317634 5.877909 6.494690 6.513591 7.804288 5.602684 5.340800 4.287919 5.835194 2.942710 3.939772 2.882020 2.413955 6.463242 5.754630 4.685711 0.000000 2.614045 2.813520 6.243332 5.661429 5.055756 3.444697 2.560761 4.731060 4.802850 4.693401 4.179958 3.394629 2.658927 4.012180 2.203771 1.092179 3.471033 3.459454 2.159366 3.929702 4.641694 4.817230 6.002978 4.026298 4.775964 5.238153 4.656346 3.116091 2.303166 4.840858 4.623151 6.465794 6.447974 4.703726 2.819919 0.000000 4.703026 2.550813 7.115434 8.118483 4.711198 6.901525 5.297284 7.424122 6.205600 6.712428 4.712322 6.152218 3.984684 6.990779 2.169755 3.440863 1.093048 3.463305 3.904286 2.182878 4.727409 5.906414 5.084383 6.233281 6.610634 6.731937 4.657416 6.429426 4.447046 8.033149 6.980812 6.819552 8.561482 4.370830 6.031198 4.362497 0.000000 6.333665 4.535257 9.363718 9.950732 7.081172 7.826729 4.637312 6.238791 8.280365 8.625568 6.896405 7.733796 5.833684 8.341713 3.424258 3.932797 2.155369 2.182821 3.434094 1.094217 2.794352 4.162327 2.670964 4.997324 8.527532 8.749561 6.871314 7.832904 5.999563 9.379529 8.444152 9.170748 10.533693 6.643111 6.883723 5.023851 2.507565 0.000000 8.264975 7.560822 11.993837 11.481225 10.336590 8.182870 3.441582 2.684010 10.599878 10.544331 9.694115 9.171996 8.221101 9.334013 6.160230 5.317677 5.914922 3.458118 3.908399 4.700075 2.161307 1.093437 2.746010 2.159361 10.511792 10.965083 9.879575 8.864476 7.885244 10.112187 9.793486 12.117490 12.308812 9.838859 7.461968 5.877781 6.866234 4.911656 0.000000 8.892605 7.653713 12.429832 12.413593 10.411906 9.400553 4.884957 4.946214 11.154622 11.279069 9.989448 10.063187 8.656918 10.371124 6.277687 5.941942 5.504437 3.496757 4.650778 4.106619 2.168408 2.621727 1.101548 4.079206 11.202904 11.557298 10.046780 9.924449 8.514835 11.290265 10.653900 12.397762 13.155234 9.910983 8.535942 6.809595 6.185775 3.761550 2.384032 0.000000 8.190537 6.586490 11.353547 11.711627 9.305314 9.225771 4.884126 5.621982 10.171085 10.503246 8.898040 9.448243 7.705945 9.988289 5.303849 5.284515 4.330079 2.885735 4.226812 2.995447 2.172661 3.253678 1.106234 4.540255 10.228524 10.777635 8.811008 9.332871 7.593550 10.950251 10.253013 11.289393 12.360761 8.908987 8.333770 6.275927 4.860595 2.455053 3.519427 1.786864 0.000000 7.950339 6.598515 11.463850 11.617468 9.213492 8.724877 4.879514 5.619187 10.265556 10.375918 9.000939 9.255383 7.751201 9.561018 5.308956 5.282012 4.337808 2.888008 4.225848 3.001430 2.171858 3.250087 1.106247 4.536726 10.472257 10.510452 9.107051 9.298029 7.824389 10.561522 9.686023 11.310601 12.320095 8.648410 7.783725 6.260592 4.873365 2.465327 3.515181 1.786656 1.780193 0.000000 C16H18O8 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 0 0 320.1663999999998 AuxInfo=1/0/N:23,17,20,22,16,14,21,15,18,19,12,24,10,9,11,13,6,8,4,3,5,2,7,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,18.1/rA:42OOOOOOOO1CCCCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s10;s1s2s11;s6s12;s2;s15;s15;;s7s16s18;s17s18;s18;s21;s21;s7s8s22;s9;s10;s11;s12;s13;s14;s14;s3;s4;s5;s6;s16;s17;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4559232 0.1119009 0.0951316 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= 16290 NPrTT= 83994 LenC2= 13344 LenP2D= 41598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.17D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 267 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1220.35932347040 -1220.18583234567 0.173491124732 -1220.57702328379 -0.391190938120 -1220.41640412129 0.160619162500 -1220.74715606296 -0.330751941673 -1220.78097631980 -0.033820256835 -1220.78343215809 -0.002455838292 -1220.78444256524 -0.001010407153 -1220.78450348082 -0.000060915578 -1220.78451640079 -0.000012919973 -1220.78476700799 -0.000250607198 -1220.78476681874 0.000000189254 -1220.78476749694 -0.000000678207 -1220.78476770939 -0.000000212443 -1220.78476778185 -0.000000072464 -1220.78476779044 -0.000000008590 -1220.78476779080 -0.000000000357 -1220.78476779085 -0.000000000058 -1220.78476779092 -0.000000000068 -1220.78476779 19 1.215284014534e+03 -7.054038740588e+03 2.519360973491e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271996. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 5.59D+02 1.68D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.65D+02 1.56D+00. 126 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.02D+00 9.21D-02. 126 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 4.99D-04 2.46D-03. 93 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.08D-07 3.01D-05. 11 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.50D-11 2.63D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 3.07D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 610 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.979 22.857 220.487 2.575 -20.274 123.075 476.805 91.858 485.426 -6.075 -78.259 215.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4390.500S 2017-10-21T08:03:26.000+02:00 -18.83366 -18.82680 -18.80959 -18.79242 -18.78149 -18.77702 -18.76226 -18.76108 -10.04536 -10.03541 -10.00219 -10.00065 -9.98904 -9.97816 -9.97813 -9.97438 -9.96295 -9.95315 -9.94599 -9.94091 -9.93493 -9.93251 -9.93216 -9.92150 -1.03109 -1.01826 -0.97693 -0.96314 -0.95293 -0.95178 -0.93612 -0.92900 -0.81549 -0.77868 -0.74180 -0.73687 -0.71179 -0.69949 -0.67642 -0.65216 -0.62427 -0.60520 -0.58648 -0.57894 -0.56370 -0.55345 -0.53616 -0.50589 -0.49806 -0.49442 -0.48927 -0.48117 -0.46755 -0.45726 -0.44808 -0.43146 -0.42740 -0.42420 -0.42053 -0.41479 -0.41397 -0.39822 -0.39668 -0.38470 -0.38330 -0.37775 -0.37309 -0.37006 -0.36564 -0.36161 -0.34927 -0.33964 -0.33524 -0.32350 -0.31337 -0.31030 -0.30882 -0.30828 -0.30547 -0.28116 -0.27025 -0.26613 -0.25650 -0.25378 -0.23968 -0.23486 -0.22887 -0.22333 -0.21701 -0.10698 -0.06319 -0.04694 -0.00315 0.00367 0.02023 0.03117 0.04716 0.04844 0.06260 0.06752 0.07148 0.07576 0.07859 0.08680 0.09584 0.09878 0.10061 0.10919 0.11296 0.11685 0.12736 0.12861 0.13028 0.13631 0.14341 0.14506 0.14649 0.14706 0.15894 0.16280 0.16849 0.17003 0.18280 0.19065 0.19415 0.19844 0.20267 0.21984 0.22022 0.22319 0.22998 0.23305 0.24654 0.24881 0.25834 0.26900 0.27035 0.27980 0.28946 0.29359 0.29994 0.30579 0.31162 0.31806 0.32109 0.32618 0.33524 0.34049 0.34451 0.34907 0.35655 0.36033 0.36520 0.36634 0.37341 0.38114 0.38695 0.39118 0.39550 0.39670 0.40186 0.40685 0.41622 0.42164 0.43554 0.44165 0.45018 0.45509 0.46515 0.47732 0.48476 0.49326 0.50485 0.51239 0.52592 0.53012 0.54931 0.55937 0.57591 0.58757 0.59491 0.60590 0.62191 0.62895 0.64422 0.65945 0.66801 0.68562 0.70843 0.71785 0.73129 0.74532 0.74721 0.75591 0.78225 0.79040 0.80094 0.80511 0.81944 0.82260 0.82979 0.84940 0.85435 0.85942 0.86474 0.87004 0.87194 0.89943 0.90406 0.91183 0.92935 0.94456 0.95517 0.96808 0.97064 0.98228 0.98785 0.99531 0.99829 1.02648 1.02949 1.03596 1.04828 1.06216 1.07530 1.09345 1.09492 1.10683 1.12415 1.14155 1.14521 1.16431 1.16767 1.18460 1.21242 1.23435 1.25649 1.28125 1.30116 1.31498 1.36100 1.37778 1.43051 1.47275 1.64254 1.65172 1.68000 1.70499 1.72958 1.75491 1.78946 1.84835 22.24475 22.38347 22.43883 22.48453 22.48790 22.53436 22.55030 22.55987 22.59111 22.60031 22.61389 22.62926 22.65010 22.70444 22.71290 22.76666 41.47600 41.48851 41.49442 41.49727 41.51911 41.53922 41.55058 41.56622 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 41 42 O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.278874 -0.246590 -0.444259 -0.452322 -0.465893 -0.428840 -0.249683 -0.193352 -0.187594 -0.095857 -0.140727 -0.042816 -0.134469 -0.369718 0.383034 -0.475506 -0.428922 0.233831 0.201124 -0.356305 0.406110 -0.479532 -0.809190 0.127190 0.261713 0.213284 0.261294 0.242926 0.234138 0.257338 0.190340 0.367973 0.365075 0.378203 0.354897 0.307207 0.263097 0.250144 0.255650 0.243067 0.241008 0.241805 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O O O C C C C C C C C C C C C C C C C -0.278874 -0.246590 -0.076286 -0.087247 -0.087690 -0.073943 -0.249683 -0.193352 0.074119 0.117427 0.120567 0.200109 0.099669 0.077961 0.383034 -0.168299 -0.165825 0.233831 0.201124 -0.106161 0.406110 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