Gaussian 09 GINC-KIMIK2077 CBGUSER 000186365 EM64L-G09RevD.01 9-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 324.2442999999998 0 1 AuxInfo=1/0/N:26,25,24,23,22,21,19,20,15,6,10,14,18,16,11,7,4,8,13,12,9,5,17,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:44OO1O1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s7;s6;s9;s9;s2s8s10;s8s11;s7;s12;s1s3s4;s12;s11;s15s16;s18s19;s16;s18;s22s23;s1;s25;s4;s6;s6;s10;s10;s14;s15;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18769.inp" -scrdir="/scratch/" chk=000186365.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186365 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R45 R46 R47 R48 1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 14 15 15 16 16 18 18 19 19 20 21 22 22 23 23 24 25 25 25 26 26 26 17 25 13 17 5 6 17 27 7 8 10 28 29 9 15 13 14 11 12 13 30 31 14 19 16 18 32 20 33 20 22 21 23 21 34 35 36 24 37 24 38 39 26 40 41 42 43 44 1.3761 1.4649 1.2132 1.2053 1.5135 1.5387 1.5246 1.1272 1.4125 1.4056 1.5244 1.1101 1.1082 1.4248 1.4544 1.4984 1.4004 1.4228 1.446 1.5093 1.1087 1.1196 1.3999 1.4529 1.4219 1.4233 1.0966 1.354 1.0952 1.4521 1.4041 1.4533 1.4041 1.3541 1.0909 1.0901 1.09 1.3964 1.0886 1.3967 1.0889 1.0903 1.5134 1.105 1.1044 1.0963 1.1009 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 A84 A85 17 5 5 5 6 6 17 4 4 7 4 4 4 10 10 28 5 5 9 5 5 13 7 7 11 6 6 6 13 13 30 9 9 14 9 9 16 2 2 8 8 8 11 7 7 20 12 12 20 1 1 3 12 12 21 11 11 21 15 15 16 18 18 19 16 16 24 18 18 24 22 22 23 1 1 1 26 26 40 25 25 25 42 42 43 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 6 17 27 17 27 27 7 8 8 10 28 29 28 29 29 9 15 15 13 14 14 11 12 12 13 30 31 30 31 31 14 19 19 16 18 18 8 10 10 11 32 32 20 33 33 20 22 22 3 4 4 21 23 23 21 34 34 16 35 35 19 36 36 24 37 37 24 38 38 23 39 39 26 40 41 40 41 41 42 43 44 43 44 44 118.3692 112.6139 108.9804 109.0087 109.8015 107.9153 108.4308 120.2584 119.9459 119.7942 111.2844 108.9637 110.2272 110.1143 110.1739 105.9318 119.3107 122.8144 117.8745 122.2222 120.7171 117.0605 120.2904 120.3303 119.3793 111.73 111.3024 110.3427 110.1126 107.949 105.1485 119.1348 119.2212 121.644 120.0929 120.172 119.7351 121.4855 121.3603 117.1488 120.7375 118.7281 120.5345 121.8977 117.7679 120.3268 118.4228 119.5496 122.0271 122.477 107.4375 130.069 118.8356 119.4037 121.7607 121.2482 117.3675 121.3842 121.3708 121.1455 117.4834 121.1431 117.5194 121.3375 120.2012 119.8978 119.901 120.3088 119.8486 119.8426 120.8011 119.6127 119.5862 109.4935 100.8661 108.4793 113.4498 112.8138 110.9729 111.5868 111.3214 111.6438 107.3765 107.8051 106.8645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 25 25 17 17 17 6 6 17 17 27 27 5 5 5 17 17 17 27 27 27 5 5 6 6 27 27 4 4 8 8 4 4 7 7 4 4 4 28 28 28 29 29 29 5 5 15 15 5 5 9 9 5 5 14 14 5 5 13 13 7 7 12 12 7 7 11 11 6 6 30 30 31 31 9 9 19 19 9 9 14 14 9 9 18 18 9 9 16 16 7 7 33 33 12 12 22 22 12 12 20 20 12 12 23 23 12 12 21 21 11 11 34 34 16 16 37 37 18 18 38 38 1 1 1 40 40 40 41 41 41 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 17 17 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 15 15 15 15 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 3 4 26 40 41 7 8 7 8 7 8 10 28 29 10 28 29 10 28 29 1 3 1 3 1 3 9 15 9 15 13 14 13 14 13 30 31 13 30 31 13 30 31 11 12 11 12 20 33 20 33 2 10 2 10 11 32 11 32 14 19 14 19 16 18 16 18 2 8 2 8 2 8 8 32 8 32 21 34 21 34 20 22 20 22 21 23 21 23 16 35 16 35 15 35 15 35 24 37 24 37 19 36 19 36 24 38 24 38 18 36 18 36 23 39 23 39 22 39 22 39 42 43 44 42 43 44 42 43 44 5.3395 -176.0043 77.4008 -162.7446 -46.1019 156.8779 -22.6722 -81.0257 99.4242 37.1456 -142.4045 51.5455 -70.063 174.0922 -70.0859 168.3056 52.4608 171.909 50.3004 -65.5444 107.6472 -73.8341 -128.5718 49.9469 -10.887 167.6317 -178.082 2.1374 1.4688 -178.3118 -1.7973 178.3603 178.6504 -1.1919 -56.2304 -179.7847 63.8742 64.7058 -58.8485 -175.1895 -178.8078 57.6379 -58.7031 -0.7769 179.1362 179.0145 -1.0724 -179.1548 1.8441 1.0616 -177.9395 177.8178 -3.0138 -2.3344 176.834 0.1894 -179.7944 -179.6608 0.3554 -0.2096 179.8433 179.8764 -0.0706 0.3055 -179.6548 -179.7806 0.2591 -148.7627 32.0679 -24.5387 156.2918 89.7386 -89.4309 0.5091 -179.5075 -179.5452 0.4382 -0.113 179.9078 179.9413 -0.0379 0.516 -179.731 -179.5235 0.2295 -0.2655 179.7549 179.774 -0.2056 -0.2487 179.9414 178.7273 -1.0826 -0.5513 179.2653 179.7021 -0.4812 -0.0952 179.8942 179.6486 -0.362 0.0832 -179.8747 -179.9377 0.1044 0.0474 -179.9489 -179.9315 0.0722 0.107 -179.9367 -179.9146 0.0417 -0.0647 179.9659 179.946 -0.0234 0.0888 -179.9418 -179.9149 0.0545 169.8067 -70.2458 49.0901 57.9966 177.9441 -62.72 -69.2843 50.6631 169.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 16150 LenP2D= 51138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.34D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00276 0.00586 0.00724 0.00796 0.01178 0.01360 0.01503 0.01623 0.01645 0.01687 0.01702 0.01722 0.01740 0.01828 0.01883 0.01921 0.01983 0.01990 0.01997 0.02002 0.02021 0.02077 0.02084 0.02086 0.02109 0.02134 0.02224 0.02266 0.02632 0.03449 0.04191 0.04453 0.04673 0.05090 0.05106 0.05595 0.05664 0.05767 0.05855 0.06021 0.06679 0.08291 0.08732 0.09272 0.11625 0.11758 0.13828 0.14933 0.15569 0.15973 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16027 0.16087 0.16165 0.18024 0.20716 0.21952 0.22110 0.22431 0.22696 0.23477 0.23607 0.23910 0.24597 0.24654 0.24922 0.24948 0.24974 0.25007 0.25441 0.26685 0.27398 0.28407 0.29615 0.30000 0.30882 0.31091 0.31158 0.31380 0.31743 0.32173 0.32585 0.32641 0.32728 0.32824 0.33143 0.33206 0.33577 0.33866 0.34068 0.34116 0.34356 0.34714 0.34784 0.34802 0.34829 0.34947 0.34980 0.35118 0.36084 0.37119 0.37630 0.37859 0.38620 0.38727 0.39676 0.40800 0.42868 0.42947 0.44462 0.44947 0.45241 0.45768 0.45987 0.46381 0.51648 0.52369 0.52737 0.85187 1.01261 RFO step: Lambda=-8.64400896D-08. 1 2 3 0.00113582 0.00000130 0.00000000 0.00000088 0.00000017 0.00000017 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 R45 R46 R47 R48 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 A79 A80 A81 A82 A83 A84 A85 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.64343 2.83517 2.39342 2.36605 2.89645 2.93985 2.90392 2.08420 2.70726 2.69549 2.91109 2.09213 2.08964 2.73263 2.74360 2.84163 2.67501 2.72927 2.71679 2.87466 2.08551 2.09360 2.66559 2.73738 2.72472 2.72947 2.07060 2.61381 2.06636 2.73035 2.68593 2.73658 2.68443 2.61030 2.07076 2.07207 2.07140 2.66547 2.07139 2.66803 2.07149 2.06989 2.89254 2.08178 2.08644 2.08967 2.08380 2.08570 2.03378 1.95202 1.93472 1.91203 1.91863 1.88398 1.85943 2.10194 2.09856 2.08269 1.96056 1.87878 1.91401 1.91376 1.92507 1.86885 2.08975 2.13802 2.05541 2.13408 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3.13384 3.13067 -0.01052 -3.13123 0.02814 0.01322 -3.11059 3.11067 -0.04735 -0.03901 3.08617 0.00395 -3.13980 -3.12971 0.00973 -0.00183 -3.14039 3.13938 0.00082 0.00134 -3.14059 -3.13986 0.00139 -2.62029 0.53775 -0.45965 2.69840 1.56377 -1.56137 0.00399 -3.13538 -3.14072 0.00309 -0.00241 3.14012 -3.14088 0.00165 0.00560 -3.13950 -3.13565 0.00243 -0.00208 3.14003 3.13917 -0.00190 -0.00652 3.13877 3.11737 -0.02053 -0.00309 3.13487 -3.14107 -0.00311 -0.00114 -3.14148 3.13680 -0.00354 0.00052 -3.14087 3.14158 0.00019 0.00008 -3.14144 -3.14098 0.00069 0.00173 -3.14006 -3.14082 0.00057 -0.00070 -3.14128 3.13963 -0.00096 0.00124 -3.14136 -3.14043 0.00016 3.05904 -1.14175 0.97318 1.05083 3.13323 -1.03503 -1.11906 0.96334 3.07827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000012 0.007770 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.191304e-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 R45 R46 R47 R48 1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 14 15 15 16 16 18 18 19 19 20 21 22 22 23 23 24 25 25 25 26 26 26 17 25 13 17 5 6 17 27 7 8 10 28 29 9 15 13 14 11 12 13 30 31 14 19 16 18 32 20 33 20 22 21 23 21 34 35 36 24 37 24 38 39 26 40 41 42 43 44 1.3988 1.5003 1.2665 1.2521 1.5327 1.5557 1.5367 1.1029 1.4326 1.4264 1.5405 1.1071 1.1058 1.446 1.4519 1.5037 1.4156 1.4443 1.4377 1.5212 1.1036 1.1079 1.4106 1.4486 1.4419 1.4444 1.0957 1.3832 1.0935 1.4448 1.4213 1.4481 1.4205 1.3813 1.0958 1.0965 1.0961 1.4105 1.0961 1.4119 1.0962 1.0953 1.5307 1.1016 1.1041 1.1058 1.1027 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A79 A80 A81 A82 A83 A84 A85 17 5 5 5 6 6 17 4 4 7 4 4 4 10 10 28 5 5 9 5 5 13 7 7 11 6 6 6 13 13 30 9 9 14 9 9 16 2 2 8 8 8 11 7 7 20 12 12 20 1 1 3 12 12 21 11 11 21 15 15 16 18 18 19 16 16 24 18 18 24 22 22 23 1 1 1 26 26 40 25 25 25 42 42 43 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 6 17 27 17 27 27 7 8 8 10 28 29 28 29 29 9 15 15 13 14 14 11 12 12 13 30 31 30 31 31 14 19 19 16 18 18 8 10 10 11 32 32 20 33 33 20 22 22 3 4 4 21 23 23 21 34 34 16 35 35 19 36 36 24 37 37 24 38 38 23 39 39 26 40 41 40 41 41 42 43 44 43 44 44 116.5272 111.8427 110.8513 109.5515 109.9292 107.9444 106.5376 120.4322 120.2383 119.3291 112.3318 107.6461 109.6649 109.6505 110.2985 107.0771 119.7336 122.4997 117.7665 122.2737 120.5704 117.1541 119.9691 120.6039 119.427 111.8002 111.8809 109.6798 108.429 107.3121 107.544 118.8957 119.3009 121.8032 120.1814 120.2404 119.5781 121.1084 121.2955 117.5891 121.4959 117.5905 120.9135 121.5402 119.4258 119.0262 118.35 119.4486 122.201 123.2307 110.3957 126.3527 118.963 119.1907 121.8463 121.0947 118.1809 120.7244 121.5537 120.0867 118.3592 120.9739 118.4182 120.6079 120.5512 119.2647 120.1841 120.7602 119.1674 120.0724 120.4709 119.7973 119.7317 110.6922 103.4344 108.3365 112.3293 111.3955 110.3095 109.5645 110.8866 111.0591 108.1476 108.2396 108.8576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 25 25 17 17 17 6 6 17 17 27 27 5 5 5 17 17 17 27 27 27 5 5 6 6 27 27 4 4 8 8 4 4 7 7 4 4 4 28 28 28 29 29 29 5 5 15 15 5 5 9 9 5 5 14 14 5 5 13 13 7 7 12 12 7 7 11 11 6 6 30 30 31 31 9 9 19 19 9 9 14 14 9 9 18 18 9 9 16 16 7 7 33 33 12 12 22 22 12 12 20 20 12 12 23 23 12 12 21 21 11 11 34 34 16 16 37 37 18 18 38 38 1 1 1 40 40 40 41 41 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 17 17 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 15 15 15 15 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 3 4 26 40 41 7 8 7 8 7 8 10 28 29 10 28 29 10 28 29 1 3 1 3 1 3 9 15 9 15 13 14 13 14 13 30 31 13 30 31 13 30 31 11 12 11 12 20 33 20 33 2 10 2 10 11 32 11 32 14 19 14 19 16 18 16 18 2 8 2 8 2 8 8 32 8 32 21 34 21 34 20 22 20 22 21 23 21 23 16 35 16 35 15 35 15 35 24 37 24 37 19 36 19 36 24 38 24 38 18 36 18 36 23 39 23 39 22 39 22 39 42 43 44 42 43 44 42 43 2.0995 -179.4699 85.1437 -154.3404 -37.2683 157.2232 -22.5601 -79.709 100.5077 37.581 -142.2023 50.8102 -69.9982 173.8391 -72.7789 166.4128 50.2501 171.3929 50.5845 -65.5782 118.7778 -62.8522 -117.056 61.314 -0.3433 178.0267 -178.8607 1.2987 0.9246 -178.916 -1.5111 178.9796 178.7032 -0.8061 -55.0998 -176.9395 63.81 64.5476 -57.2922 -176.5426 -177.7719 60.3884 -58.8621 -0.4724 179.5515 179.3757 -0.6004 -179.4066 1.6152 0.7498 -178.2284 178.3637 -2.5826 -2.1111 176.9426 0.2196 -179.907 -179.3141 0.5593 -0.112 -179.9368 179.8644 0.0396 0.0804 -179.9404 -179.8959 0.0834 -150.2763 30.6719 -26.4718 154.4764 89.4199 -89.6319 0.2419 -179.6274 -179.9379 0.1928 -0.1324 179.9196 -179.9519 0.1001 0.3165 -179.8826 -179.6629 0.138 -0.1175 179.9114 179.8619 -0.1092 -0.3667 179.8462 178.6155 -1.1717 -0.1775 179.6132 -179.9726 -0.1819 -0.064 -179.9931 179.7289 -0.2002 0.0262 -179.964 179.9965 0.0063 0.006 -179.9892 -179.9642 0.0406 0.0991 -179.911 -179.9543 0.0356 -0.04 -179.9835 179.8884 -0.0551 0.0695 -179.987 -179.9354 0.0082 175.3731 -65.3248 55.8494 60.3097 179.6117 -59.214 -64.0182 55.2839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 324.2442999999998 AuxInfo=1/0/N:26,25,24,23,22,21,19,20,15,6,10,14,18,16,11,7,4,8,13,12,9,5,17,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:44OO1O1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s7;s6;s9;s9;s2s8s10;s8s11;s7;s12;s1s3s4;s12;s11;s15s16;s18s19;s16;s18;s22s23;s1;s25;s4;s6;s6;s10;s10;s14;s15;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.167308 0.000000 2.264494 4.700827 0.000000 2.340018 4.172958 2.478533 0.000000 3.288241 3.639567 3.156495 1.513473 0.000000 3.497581 3.592300 3.031591 1.538747 2.539551 0.000000 3.568086 4.807279 4.013463 2.537746 1.412485 3.824752 0.000000 4.473240 2.369829 3.680268 2.527891 1.405614 2.861215 2.438013 0.000000 4.909311 5.017558 5.102022 3.840682 2.448569 4.951509 1.424775 2.808674 0.000000 4.368634 2.378188 3.047442 2.528737 2.941405 1.524408 4.352905 2.566579 5.207767 0.000000 5.783281 4.177484 5.449801 4.347023 2.833932 5.120642 2.469665 2.434127 1.422792 4.999456 0.000000 5.699542 6.431613 6.220986 5.027649 3.775064 6.256116 2.490317 4.254631 1.446003 6.624092 2.476671 0.000000 4.986960 1.213200 3.699848 2.960686 2.543061 2.511085 3.829321 1.498438 4.305836 1.509319 3.777069 5.751440 0.000000 5.585381 2.777706 4.828375 3.820975 2.438849 4.238508 2.823000 1.400441 2.433825 3.831474 1.399900 3.752538 2.473029 0.000000 3.119226 6.129295 4.351160 2.964910 2.517368 4.431530 1.454444 3.790480 2.466394 5.277127 3.779809 2.835338 5.059688 4.276348 0.000000 5.420300 7.437856 6.424868 5.232127 4.290747 6.612360 2.878464 5.124184 2.484900 7.230947 3.776719 1.421938 6.602095 4.918604 2.447217 0.000000 1.376148 4.852565 1.205332 1.524615 2.473062 2.506325 3.228420 3.389186 4.502719 3.080909 5.073355 5.571800 3.698800 4.603428 3.377547 5.641320 0.000000 7.070203 7.036605 7.399688 6.300066 4.935561 7.423619 3.788396 5.113492 2.487066 7.624757 2.859377 1.423300 6.560824 4.259250 4.258582 2.460753 6.857158 0.000000 7.157810 5.100675 6.791762 5.799656 4.286611 6.529677 3.790459 3.773401 2.480605 6.303291 1.452860 2.841457 4.962043 2.490905 4.945838 4.263281 6.484391 2.445663 0.000000 4.191750 7.262847 5.549254 4.318456 3.751790 5.773481 2.455595 4.893470 2.838259 6.599096 4.261020 2.469001 6.263354 5.093854 1.354007 1.452073 4.635732 3.776460 5.127119 0.000000 7.686516 6.418955 7.616264 6.594859 5.110222 7.504975 4.275819 4.880569 2.851104 7.445348 2.446496 2.476554 6.185027 3.724269 5.127662 3.780933 7.220692 1.453349 1.354070 4.944910 0.000000 6.604373 8.773866 7.723406 6.605497 5.694668 7.996585 4.282501 6.491859 3.765100 8.634877 4.918531 2.441865 7.979500 6.168642 3.731608 1.404100 6.953459 2.820393 5.093664 2.498501 4.273532 0.000000 7.996800 8.440508 8.540647 7.468665 6.188235 8.670504 4.931567 6.483028 3.765625 8.962615 4.263475 2.441272 7.945423 5.663312 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8.636164 7.678041 6.567748 9.009215 5.172198 7.133647 4.285141 9.497178 5.151791 2.847478 8.634930 6.525938 4.927466 2.459231 8.090600 2.462277 4.924800 3.794502 3.797258 1.410505 1.411863 0.000000 1.500305 7.382393 2.771151 3.811359 4.765509 4.760826 5.025847 5.846874 6.288191 5.474486 7.151063 6.968933 6.217887 6.936831 4.495800 6.587820 2.466237 8.313522 8.465149 5.377337 8.961791 7.655070 9.156082 8.866573 0.000000 2.493345 7.866334 3.344153 4.529804 5.061132 5.734214 4.972652 6.133672 6.013861 6.308175 6.955485 6.460608 6.751367 6.982379 4.347156 5.992194 3.228086 7.711392 8.125411 4.927842 8.447942 6.905323 8.414296 8.059962 1.530669 0.000000 2.351874 5.201904 3.314860 1.102910 2.167288 2.166533 2.734014 3.389405 4.137273 3.498937 4.893328 5.120877 3.954074 4.573321 2.685455 5.079192 2.131353 6.489277 6.313513 3.995765 6.971165 6.402662 7.549555 7.511813 3.852165 4.616377 0.000000 4.259625 3.819572 4.157873 2.165663 2.858264 1.107109 4.042042 3.093896 5.084513 2.178490 5.210721 6.348168 2.820515 4.349536 4.666206 6.740710 3.463493 7.484388 6.558640 5.971215 7.542524 8.115762 8.731167 9.004652 5.641434 6.592885 2.405431 0.000000 3.362458 4.547886 3.254990 2.191070 3.506368 1.105791 4.723619 3.954809 5.972773 2.185807 6.237752 7.214603 3.491883 5.361563 5.089024 7.435986 2.694051 8.462462 7.656622 6.453542 8.622432 8.813488 9.678915 9.831335 4.498001 5.698804 2.534537 1.779741 0.000000 5.329874 2.574800 4.087569 3.539641 3.988658 2.204131 5.416966 3.460888 6.225352 1.103603 5.884619 7.646170 2.143230 4.610277 6.348834 8.309721 4.150540 8.604783 7.103441 7.697751 8.330854 9.728700 9.976042 10.473309 6.347766 7.287401 4.344207 2.526506 2.555150 0.000000 4.154879 2.925895 2.435621 2.847355 3.337949 2.179446 4.701440 3.060315 5.594388 1.107883 5.423108 6.969375 2.131780 4.290023 5.542252 7.543030 2.857793 7.997132 6.707169 6.879917 7.848192 8.950428 9.328074 9.746040 4.954721 5.755311 3.862051 3.093841 2.514360 1.783945 0.000000 6.740534 2.421446 5.451563 4.720120 3.442549 4.857343 3.943308 2.154323 3.463543 4.146952 2.185947 4.669316 2.635000 1.095713 5.394501 5.941498 5.515764 4.945380 2.752311 6.205667 4.127186 7.141073 6.349759 7.310720 7.803265 7.878988 5.493822 4.891329 5.926019 4.695832 4.573908 0.000000 2.540716 6.451203 3.942329 2.623138 2.770812 4.101630 2.205327 4.186591 3.474272 5.162812 4.699887 3.947964 5.245408 4.953357 1.093470 3.451334 2.874078 5.392186 5.958529 2.139289 6.234638 4.646613 6.199318 5.892493 3.682748 3.780815 2.080912 4.380249 4.509264 6.152615 5.317766 6.028011 0.000000 8.202806 4.925960 7.220554 6.455304 4.947330 6.978852 4.689608 4.131114 3.478025 6.528408 2.190514 3.955136 5.064529 2.719423 5.945077 5.396934 7.192293 3.461961 1.095800 6.223001 2.157651 6.211786 4.661446 5.907611 9.194132 8.911478 7.011692 6.934197 8.068926 7.166748 6.899779 2.515503 6.877127 0.000000 4.703649 8.330108 6.073307 5.005027 4.679512 6.482828 3.468100 5.922084 3.947325 7.451122 5.391562 3.466161 7.242108 6.202043 2.153154 2.189726 5.184750 4.679002 6.225203 1.096494 5.942602 2.733454 4.924631 4.137700 5.407250 4.908035 4.465253 6.623524 6.957543 8.461534 7.611530 7.284438 2.463505 7.298481 0.000000 9.112793 7.249446 8.583006 7.751709 6.239489 8.619180 5.411781 5.910603 3.965790 8.481190 3.462941 3.476742 7.142771 4.651794 6.230401 4.683214 8.397900 2.193050 2.156705 5.940194 1.096137 4.928298 2.730133 4.136575 10.010754 9.439769 8.061361 8.555431 9.673120 9.254564 8.812917 4.841556 7.307642 2.499274 6.860128 0.000000 7.072303 9.690432 8.086688 7.105508 6.372309 8.553495 4.956551 7.321273 4.670467 9.327427 5.936436 3.464087 8.789067 7.127321 4.117839 2.178281 7.365521 3.949795 6.210114 2.740094 5.397789 1.096134 3.442957 2.178470 7.676923 6.893513 6.703804 8.604343 9.186838 10.341766 9.523553 8.095974 4.804021 7.289884 2.505932 6.007741 0.000000 9.405268 9.112939 9.407720 8.517053 7.160079 9.666060 5.949935 7.305356 4.671205 9.859115 4.931564 3.462884 8.727150 6.325063 6.207175 3.945123 9.040672 2.176549 4.107758 5.389619 2.732543 3.442026 1.096184 2.178537 10.184888 9.410495 8.564706 9.615610 10.622020 10.753678 10.148174 6.828794 7.278172 4.822099 6.004501 2.496300 4.346568 0.000000 9.079819 10.387273 9.645092 8.719638 7.646706 10.069075 6.241032 8.228975 5.380479 10.585059 6.219612 3.942816 9.730154 7.603976 5.899998 3.449130 9.094271 3.450786 5.894914 4.679555 4.678625 2.173659 2.174174 1.095338 9.721581 8.844735 8.507220 10.054636 10.869232 11.563587 10.824141 8.362546 6.812481 6.827669 4.838646 4.832531 2.505931 2.504377 0.000000 2.057302 8.244138 3.758848 4.441044 5.532236 5.303322 5.740326 6.694890 7.055951 6.195377 8.008046 7.658161 7.049231 7.825941 5.020655 7.124522 3.286532 9.041900 9.337449 5.809959 9.781382 8.113858 9.811073 9.400089 1.101630 2.199508 4.247590 6.089168 4.881609 6.994746 5.754180 8.721583 4.075418 10.105689 5.657917 10.840099 8.006068 10.867311 10.204318 0.000000 2.124193 7.152194 2.448826 4.060305 5.062803 4.732683 5.559578 5.941112 6.789163 5.206135 7.471955 7.606357 6.070745 7.080026 5.272213 7.387227 2.586484 8.904510 8.791132 6.255992 9.411404 8.513232 9.835044 9.661150 1.104097 2.189753 4.329713 5.725305 4.374744 5.993552 4.514404 7.837461 4.526879 9.418834 6.394023 10.448266 8.615973 10.830384 10.550817 1.810237 0.000000 3.446897 8.784657 4.151390 5.578159 6.139141 6.699893 6.053241 7.159176 7.037977 7.210506 7.957946 7.415556 7.708346 7.987232 5.406029 6.898003 4.204325 8.612532 9.078151 5.874333 9.361920 7.698837 9.239493 8.830995 2.167801 1.105806 5.671109 7.597478 6.573262 8.149565 6.562416 8.848139 4.842318 9.848475 5.753535 10.319212 7.609842 10.209470 9.548162 2.540156 2.551710 0.000000 2.801027 7.200696 2.879431 4.344856 4.616855 5.557725 4.550843 5.526429 5.443694 5.900304 6.249599 5.953970 6.166342 6.262584 4.198056 5.690523 3.045531 7.117074 7.362139 4.820861 7.732412 6.660505 7.892017 7.691959 2.182295 1.102700 4.656608 6.455163 5.684829 6.917009 5.291882 7.103626 3.865574 8.092978 5.014496 8.696509 6.804764 8.838871 8.521712 3.112236 2.514925 1.788390 0.000000 2.728826 8.243933 4.025214 4.663426 5.074158 6.021570 4.706871 6.278164 5.706402 6.758020 6.817855 5.951216 7.089586 7.037402 3.813284 5.277590 3.626785 7.219991 7.941386 4.160339 8.111432 6.078211 7.795338 7.297252 2.185229 1.103705 4.543452 6.748092 6.064975 7.773621 6.355569 8.013089 3.270102 8.819694 3.975511 9.096637 5.955768 8.817866 8.027623 2.554931 3.108119 1.790243 1.794675 0.000000 0.3054967 0.1625801 0.1152876 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= 289 289 289 289 289 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 15998 LenP2D= 50469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.44D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 288 288 288 288 288 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1111.11821267832 -1111.12018456540 -0.001971887073 -1111.35892752513 -0.238742959729 -1111.40904890145 -0.050121376328 -1111.51829924287 -0.109250341417 -1111.52294820538 -0.004648962508 -1111.52396901889 -0.001020813509 -1111.52412712978 -0.000158110899 -1111.52413857677 -0.000011446982 -1111.52413794666 0.000000630112 -1111.52413620532 0.000001741336 -1111.52430677393 -0.000170568615 -1111.52433170457 -0.000024930634 -1111.52433151679 0.000000187774 -1111.52433173300 -0.000000216211 -1111.52433173895 -0.000000005945 -1111.52433173953 -0.000000000580 -1111.52433173959 -0.000000000060 -1111.52433173960 -0.000000000009 -1111.52433174 19 1.107264251055e+03 -7.068819152777e+03 2.610247424190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.10677172e-01 -1.90752195e+00 6.07711194e-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 43 44 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004014320 -0.008095181 0.016141516 0.013476126 0.072328133 -0.026478664 -0.027346289 0.027569433 -0.059533766 -0.001867950 -0.003007154 0.015778011 -0.005158338 -0.001966460 0.004579612 -0.004837676 -0.000106233 0.007531324 0.002067827 -0.011237308 0.002792344 -0.003346156 0.007596475 -0.001478771 0.012712597 -0.011016553 0.000454665 -0.016579332 0.003394843 -0.005723464 0.010743038 0.007457634 -0.004871497 -0.012132978 0.009327030 -0.000324309 -0.013169110 -0.058084631 0.021883667 0.004662880 0.007928737 -0.004271279 -0.023361072 0.015276398 0.002221627 -0.013974710 -0.005613914 0.004840945 0.022705380 -0.020529774 0.055047882 0.002303986 0.014377791 -0.005435212 -0.020178119 0.013211154 -0.000017193 0.023087849 -0.011424972 -0.001360764 0.016767733 -0.017352921 0.002010084 0.000529112 -0.007278787 0.002359945 0.007161140 0.001613586 -0.002318783 0.009442784 -0.007924196 0.000621431 -0.006499850 -0.007065058 0.004897953 0.005655700 -0.000024569 -0.010340753 -0.003605582 0.006237787 -0.013862345 0.000978639 -0.000571274 -0.001987293 0.001143976 -0.000906256 -0.000827646 0.004812877 0.000343588 -0.000429841 0.004750817 0.000860601 0.005784076 -0.001205667 -0.000422216 0.000539358 0.003106805 -0.001477764 -0.000251762 0.001009710 0.003145519 -0.001285170 -0.001352346 -0.003846943 0.001781643 0.003625070 0.001940965 -0.001477288 -0.001315995 -0.004515738 0.001764952 0.003994678 0.002184583 -0.001685305 0.002823985 -0.002243339 0.000109764 -0.002767191 -0.002388629 -0.006372021 -0.000535362 -0.002484086 -0.001673021 -0.002962501 -0.004854903 -0.002241614 -0.001612089 0.001811639 -0.000712200 0.002231284 -0.002167036 0.003819161 0.072328133 0.013889210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.54135667986 -1111.54141597372 -0.000059293860 -1111.54141604005 -0.000000066328 -1111.54141626690 -0.000000226856 -1111.54141644023 -0.000000173331 -1111.54141645968 -0.000000019449 -1111.54141646086 -0.000000001174 -1111.54141646097 -0.000000000114 -1111.54141646097 0.000000000004 -1111.54141646101 -0.000000000046 -1111.54141646 10 1.106040813269e+03 -6.994426877382e+03 2.573812475479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 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 V V V V V V V V V V V V V V V V V V V -18.815226 -18.769600 -18.747416 -10.037244 -9.983637 -9.963765 -9.937119 -9.935421 -9.929167 -9.928485 -9.926631 -9.926382 -9.925652 -9.924969 -9.921072 -9.917110 -9.916919 -9.916754 -9.915329 -9.915204 -9.915134 -9.914537 -9.914352 -9.911373 -9.899966 -9.899606 -1.014853 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237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13243 0.85925 0.95241 0.90091 1.20318 1.01910 1.18554 0.42588 0.19793 0.39604 1.13254 0.85914 0.97633 0.86500 1.33138 1.05973 0.97400 0.44280 0.23535 0.34158 1.13253 0.85914 0.97601 0.85199 1.06591 1.25168 1.06129 0.37513 0.42242 0.23354 1.17424 0.81397 0.71603 0.69259 0.86499 0.90275 0.88835 0.04428 0.11533 0.13713 1.17437 0.81363 0.74650 0.46927 0.88475 0.90523 0.78720 -0.10824 -0.07426 0.15776 1.17428 0.81420 0.72015 0.67326 0.90908 0.85351 0.89602 0.20519 0.07302 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.272667 -0.217845 -0.229620 -0.349654 0.243800 -0.481247 0.272021 0.146584 0.010863 -0.533468 0.515204 -0.007275 0.037685 -0.724752 -0.444424 0.494262 0.247748 0.478966 -0.492663 -0.529191 -0.482456 -0.468844 -0.463701 -0.241949 -0.269294 -0.657910 0.272075 0.234446 0.224495 0.247872 0.280419 0.291986 0.261640 0.251299 0.237344 0.240321 0.244693 0.243716 0.229237 0.224588 0.237059 0.218894 0.254383 0.225363 0.00000 2.17905740e-01 -2.03279409e+00 6.65970685e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5539 -5.1668 1.6927 5.4652 -126.9671 -150.4054 -153.6852 11.8037 -9.1617 2.7001 16.7188 -6.7195 -9.9993 11.8037 -9.1617 2.7001 108.4602 -115.5477 -18.8181 55.6970 -36.4537 -7.7908 16.7495 10.5060 3.1464 -38.1682 -6948.7979 -4303.4358 -701.4750 348.8685 -139.7629 560.9064 60.0323 -12.2350 59.5955 -1744.2560 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0.000013885 -0.000006900 -0.000007675 -0.000018779 0.000005980 -0.000017605 0.000014111 -0.000001315 -0.000020258 -0.000019959 0.000000378 0.000016304 0.000000053 -0.000024455 0.000004063 0.000010038 0.000018360 -0.000005887 0.000012435 -0.000003226 0.000000865 0.000006154 -0.000001819 0.000010325 -0.000014260 0.000002978 0.000003381 -0.000036556 0.000009490 -0.000001708 0.000000500 -0.000002699 0.000011201 -0.000015807 0.000002243 0.000016865 -0.000008018 -0.000008884 -0.000015390 0.000010211 0.000006428 -0.000011474 0.000012363 -0.000010275 -0.000003359 0.000007235 0.000001723 -0.000007450 -0.000000458 -0.000003699 -0.000003421 0.000001831 0.000000087 0.000012787 -0.000003989 0.000014228 0.000013385 0.000003249 0.000003098 0.000000380 -0.000005849 0.000023175 -0.000015991 -0.000006547 0.000013535 -0.000011768 0.000004683 0.000006591 324.2442999999998 AuxInfo=1/0/N:26,25,24,23,22,21,19,20,15,6,10,14,18,16,11,7,4,8,13,12,9,5,17,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:44OO1O1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s7;s6;s9;s9;s2s8s10;s8s11;s7;s12;s1s3s4;s12;s11;s15s16;s18s19;s16;s18;s22s23;s1;s25;s4;s6;s6;s10;s10;s14;s15;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000186365 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C23H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.2442999999998 0 1 AuxInfo=1/0/N:26,25,24,23,22,21,19,20,15,6,10,14,18,16,11,7,4,8,13,12,9,5,17,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:44OO1O1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s7;s6;s9;s9;s2s8s10;s8s11;s7;s12;s1s3s4;s12;s11;s15s16;s18s19;s16;s18;s22s23;s1;s25;s4;s6;s6;s10;s10;s14;s15;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7850.inp" -scrdir="/scratch/" chk=000186365-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 000186365 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000197 0.000068 0.106362 0.026001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.696823e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2203.0321256174 296 696 296 90 90 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 44 44 44 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 0 0 324.2442999999998 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2.878064 5.179081 2.502695 2.465735 1.444269 5.051301 0.000000 6.032269 6.490337 6.154912 5.078925 3.807977 6.312107 2.504932 4.286197 1.437664 6.681107 2.488593 0.000000 5.115894 1.266543 3.723561 3.001867 2.566392 2.535288 3.865577 1.503724 4.350716 1.521204 3.809695 5.787880 0.000000 5.833300 2.809928 4.789673 3.870696 2.468245 4.279491 2.848283 1.415554 2.458553 3.865551 1.410570 3.769262 2.491568 0.000000 3.412776 6.206173 4.316355 2.990767 2.528905 4.469583 1.451850 3.816643 2.480936 5.330552 3.810238 2.854754 5.094237 4.299122 0.000000 5.750364 7.521022 6.373890 5.286247 4.331226 6.677328 2.898727 5.171230 2.496018 7.303753 3.810619 1.441858 6.655337 4.954527 2.468258 0.000000 1.398842 4.990509 1.252059 1.536689 2.527336 2.532063 3.290031 3.472074 4.589465 3.162264 5.174207 5.645348 3.784927 4.697412 3.417417 5.706962 0.000000 7.425270 7.095097 7.341404 6.372311 4.988523 7.498316 3.824875 5.159057 2.498938 7.694434 2.874702 1.444373 6.608899 4.285194 4.299070 2.494220 6.953289 0.000000 7.470070 5.124670 6.728245 5.859083 4.326522 6.583838 3.820813 3.799050 2.496391 6.346648 1.448558 2.859553 4.987558 2.498334 4.976846 4.301271 6.580221 2.462525 0.000000 4.514581 7.356756 5.526575 4.373653 3.791022 5.841670 2.474257 4.941534 2.850875 6.679234 4.295131 2.478913 6.320856 5.129784 1.383170 1.444839 4.699024 3.802624 5.158877 0.000000 8.031171 6.472734 7.560470 6.670925 5.167493 7.581658 4.315721 4.930091 2.869785 7.514948 2.464364 2.491797 6.236534 3.756729 5.165470 3.810477 7.326561 1.448136 1.381309 4.970509 0.000000 6.948162 8.868768 7.684022 6.677211 5.752371 8.080483 4.319971 6.554288 3.788385 8.724689 4.961232 2.472702 8.048074 6.216920 3.772640 1.421333 7.032264 2.853666 5.139219 2.509270 4.301659 0.000000 8.362392 8.515461 8.488302 7.549786 6.251796 8.757897 4.975865 6.543078 3.787855 9.047014 4.295138 2.470939 8.008777 5.705541 5.136600 2.848946 8.057707 1.420540 3.765206 4.293445 2.507169 2.450021 0.000000 8.156038 9.300930 8.636164 7.678041 6.567748 9.009215 5.172198 7.133647 4.285140 9.497178 5.151792 2.847478 8.634930 6.525938 4.927465 2.459231 8.090600 2.462277 4.924800 3.794502 3.797259 1.410505 1.411863 0.000000 1.500305 7.382394 2.771151 3.811359 4.765509 4.760825 5.025846 5.846874 6.288192 5.474485 7.151063 6.968933 6.217887 6.936831 4.495800 6.587820 2.466236 8.313522 8.465150 5.377337 8.961792 7.655071 9.156083 8.866574 0.000000 2.493346 7.866335 3.344153 4.529805 5.061132 5.734214 4.972651 6.133672 6.013862 6.308175 6.955485 6.460607 6.751367 6.982380 4.347157 5.992194 3.228087 7.711392 8.125411 4.927842 8.447943 6.905323 8.414296 8.059962 1.530670 0.000000 2.351874 5.201905 3.314860 1.102910 2.167288 2.166532 2.734015 3.389405 4.137273 3.498937 4.893328 5.120877 3.954074 4.573320 2.685456 5.079192 2.131354 6.489277 6.313513 3.995766 6.971165 6.402662 7.549556 7.511813 3.852165 4.616378 0.000000 4.259624 3.819573 4.157873 2.165663 2.858264 1.107109 4.042042 3.093896 5.084514 2.178491 5.210721 6.348168 2.820516 4.349536 4.666207 6.740710 3.463493 7.484388 6.558641 5.971215 7.542525 8.115762 8.731167 9.004653 5.641434 6.592885 2.405431 0.000000 3.362458 4.547887 3.254990 2.191070 3.506368 1.105791 4.723619 3.954809 5.972773 2.185807 6.237751 7.214603 3.491883 5.361563 5.089024 7.435986 2.694050 8.462462 7.656622 6.453542 8.622432 8.813488 9.678915 9.831335 4.498000 5.698804 2.534536 1.779740 0.000000 5.329873 2.574801 4.087568 3.539640 3.988658 2.204131 5.416966 3.460888 6.225352 1.103603 5.884618 7.646170 2.143230 4.610278 6.348834 8.309720 4.150540 8.604783 7.103442 7.697751 8.330854 9.728700 9.976042 10.473309 6.347765 7.287401 4.344207 2.526506 2.555149 0.000000 4.154878 2.925896 2.435621 2.847355 3.337949 2.179446 4.701440 3.060315 5.594389 1.107882 5.423108 6.969375 2.131780 4.290024 5.542252 7.543030 2.857792 7.997132 6.707169 6.879917 7.848192 8.950429 9.328074 9.746040 4.954721 5.755312 3.862050 3.093841 2.514359 1.783945 0.000000 6.740534 2.421446 5.451563 4.720120 3.442549 4.857343 3.943308 2.154323 3.463543 4.146952 2.185946 4.669316 2.635000 1.095714 5.394502 5.941498 5.515764 4.945380 2.752312 6.205667 4.127186 7.141073 6.349760 7.310721 7.803265 7.878989 5.493823 4.891330 5.926019 4.695833 4.573909 0.000000 2.540716 6.451203 3.942329 2.623138 2.770812 4.101629 2.205327 4.186591 3.474272 5.162812 4.699887 3.947964 5.245408 4.953356 1.093471 3.451334 2.874078 5.392186 5.958529 2.139288 6.234639 4.646613 6.199318 5.892492 3.682748 3.780815 2.080913 4.380249 4.509264 6.152615 5.317765 6.028011 0.000000 8.202806 4.925960 7.220554 6.455303 4.947330 6.978852 4.689608 4.131114 3.478024 6.528408 2.190514 3.955136 5.064529 2.719423 5.945076 5.396934 7.192294 3.461962 1.095800 6.223001 2.157650 6.211787 4.661447 5.907611 9.194133 8.911478 7.011692 6.934198 8.068926 7.166748 6.899779 2.515504 6.877127 0.000000 4.703650 8.330108 6.073307 5.005027 4.679512 6.482827 3.468100 5.922083 3.947325 7.451121 5.391562 3.466160 7.242108 6.202042 2.153153 2.189725 5.184750 4.679002 6.225202 1.096494 5.942602 2.733454 4.924631 4.137699 5.407251 4.908035 4.465253 6.623524 6.957543 8.461534 7.611530 7.284437 2.463504 7.298480 0.000000 9.112794 7.249446 8.583006 7.751709 6.239489 8.619181 5.411782 5.910604 3.965790 8.481191 3.462942 3.476743 7.142772 4.651794 6.230401 4.683214 8.397901 2.193051 2.156705 5.940195 1.096137 4.928298 2.730134 4.136576 10.010754 9.439769 8.061362 8.555432 9.673120 9.254565 8.812918 4.841556 7.307642 2.499273 6.860128 0.000000 7.072304 9.690433 8.086688 7.105509 6.372310 8.553495 4.956551 7.321273 4.670467 9.327427 5.936437 3.464087 8.789067 7.127321 4.117839 2.178281 7.365522 3.949795 6.210114 2.740094 5.397790 1.096134 3.442957 2.178470 7.676923 6.893514 6.703805 8.604343 9.186838 10.341766 9.523553 8.095975 4.804021 7.289884 2.505932 6.007741 0.000000 9.405269 9.112939 9.407720 8.517053 7.160079 9.666060 5.949935 7.305356 4.671204 9.859115 4.931564 3.462885 8.727150 6.325062 6.207175 3.945123 9.040672 2.176550 4.107757 5.389619 2.732543 3.442026 1.096184 2.178538 10.184888 9.410495 8.564706 9.615611 10.622020 10.753678 10.148174 6.828794 7.278172 4.822098 6.004501 2.496300 4.346568 0.000000 9.079819 10.387273 9.645092 8.719638 7.646706 10.069074 6.241031 8.228974 5.380478 10.585058 6.219613 3.942816 9.730154 7.603976 5.899998 3.449130 9.094271 3.450786 5.894914 4.679555 4.678626 2.173659 2.174173 1.095338 9.721581 8.844735 8.507221 10.054636 10.869232 11.563587 10.824141 8.362546 6.812480 6.827668 4.838646 4.832532 2.505931 2.504378 0.000000 2.057302 8.244139 3.758848 4.441045 5.532237 5.303322 5.740325 6.694891 7.055951 6.195377 8.008046 7.658160 7.049231 7.825941 5.020655 7.124521 3.286532 9.041899 9.337449 5.809958 9.781383 8.113858 9.811073 9.400088 1.101630 2.199508 4.247590 6.089168 4.881610 6.994746 5.754180 8.721583 4.075417 10.105690 5.657917 10.840100 8.006067 10.867311 10.204317 0.000000 2.124194 7.152195 2.448826 4.060305 5.062803 4.732683 5.559578 5.941113 6.789164 5.206135 7.471955 7.606357 6.070745 7.080026 5.272213 7.387227 2.586484 8.904510 8.791133 6.255992 9.411404 8.513232 9.835045 9.661150 1.104097 2.189754 4.329713 5.725305 4.374744 5.993552 4.514403 7.837462 4.526879 9.418835 6.394024 10.448267 8.615974 10.830384 10.550817 1.810238 0.000000 3.446898 8.784657 4.151390 5.578160 6.139141 6.699892 6.053240 7.159176 7.037977 7.210505 7.957946 7.415556 7.708346 7.987232 5.406029 6.898003 4.204325 8.612532 9.078151 5.874332 9.361920 7.698837 9.239493 8.830995 2.167802 1.105805 5.671110 7.597478 6.573262 8.149565 6.562416 8.848139 4.842318 9.848475 5.753535 10.319212 7.609842 10.209470 9.548162 2.540156 2.551710 0.000000 2.801028 7.200697 2.879431 4.344856 4.616855 5.557725 4.550843 5.526430 5.443695 5.900303 6.249599 5.953970 6.166342 6.262584 4.198056 5.690523 3.045531 7.117074 7.362140 4.820861 7.732412 6.660505 7.892017 7.691959 2.182295 1.102700 4.656608 6.455163 5.684829 6.917009 5.291882 7.103626 3.865574 8.092978 5.014496 8.696510 6.804765 8.838871 8.521712 3.112236 2.514925 1.788390 0.000000 2.728827 8.243934 4.025215 4.663427 5.074159 6.021570 4.706871 6.278164 5.706403 6.758019 6.817855 5.951216 7.089586 7.037402 3.813284 5.277591 3.626785 7.219991 7.941387 4.160339 8.111432 6.078211 7.795339 7.297253 2.185229 1.103705 4.543453 6.748092 6.064974 7.773621 6.355569 8.013090 3.270102 8.819695 3.975511 9.096638 5.955769 8.817866 8.027623 2.554931 3.108119 1.790243 1.794675 0.000000 C23H18O3 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 0 0 324.2442999999998 AuxInfo=1/0/N:26,25,24,23,22,21,19,20,15,6,10,14,18,16,11,7,4,8,13,12,9,5,17,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:44OO1O1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s7;s6;s9;s9;s2s8s10;s8s11;s7;s12;s1s3s4;s12;s11;s15s16;s18s19;s16;s18;s22s23;s1;s25;s4;s6;s6;s10;s10;s14;s15;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3054967 0.1625800 0.1152876 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= 18528 NPrTT= 95866 LenC2= 15998 LenP2D= 50469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.44D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 288 288 288 288 288 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1111.14134588540 -1111.25892378272 -0.117577897316 -1111.30702203080 -0.048098248079 -1110.84201859291 0.465003437891 -1111.50841217306 -0.666393580153 -1111.53778161988 -0.029369446816 -1111.54103312883 -0.003251508947 -1111.54121318959 -0.000180060766 -1111.54124232110 -0.000029131511 -1111.54125343627 -0.000011115169 -1111.54128772406 -0.000034287791 -1111.54131246089 -0.000024736824 -1111.54130804402 0.000004416862 -1111.54131306327 -0.000005019248 -1111.54131323678 -0.000000173503 -1111.54131323853 -0.000000001759 -1111.54131323888 -0.000000000348 -1111.54131323894 -0.000000000057 -1111.54131323898 -0.000000000044 -1111.54131324 19 1.106041367500e+03 -6.994427638111e+03 2.573812831754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 1.52D+03 2.45D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 4.25D+02 3.14D+00. 132 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 2.58D+00 1.11D-01. 132 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.22D-03 2.39D-03. 101 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.72D-07 2.40D-05. 15 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 1.93D-11 5.77D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 7.53D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 647 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.638 46.988 303.010 17.346 -30.986 142.379 860.948 177.064 696.773 41.377 -122.972 270.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8352.200S Mon Oct 9 16:27:44 2017 -18.81522 -18.76960 -18.74741 -10.03725 -9.98363 -9.96376 -9.93711 -9.93541 -9.92916 -9.92848 -9.92663 -9.92638 -9.92565 -9.92496 -9.92105 -9.91711 -9.91691 -9.91675 -9.91532 -9.91521 -9.91513 -9.91453 -9.91435 -9.91136 -9.89996 -9.89961 -1.01485 -0.94233 -0.93854 -0.82313 -0.79272 -0.76736 -0.75730 -0.72868 -0.71055 -0.70520 -0.68692 -0.67907 -0.66969 -0.64578 -0.60354 -0.58785 -0.58099 -0.57441 -0.56278 -0.54824 -0.52150 -0.50401 -0.47973 -0.47438 -0.47014 -0.46271 -0.45692 -0.43902 -0.43309 -0.42279 -0.41916 -0.41565 -0.40385 -0.39630 -0.39130 -0.38748 -0.38651 -0.37731 -0.37301 -0.36660 -0.35974 -0.35900 -0.35457 -0.35428 -0.34732 -0.34014 -0.33800 -0.33453 -0.32488 -0.31751 -0.31369 -0.30862 -0.30470 -0.30049 -0.29303 -0.28550 -0.26872 -0.26530 -0.25698 -0.23871 -0.23372 -0.22114 -0.19612 -0.18860 -0.09617 -0.09448 -0.05690 -0.04732 -0.03713 -0.02632 0.02611 0.04367 0.05001 0.07903 0.08318 0.08835 0.09301 0.09848 0.10288 0.10835 0.11066 0.11856 0.12203 0.12454 0.12830 0.13388 0.14557 0.14977 0.15264 0.15699 0.15889 0.16045 0.16398 0.16924 0.17605 0.17865 0.18168 0.18822 0.19303 0.19834 0.20110 0.20865 0.21305 0.21859 0.22016 0.22703 0.22781 0.23536 0.24292 0.24763 0.25279 0.25562 0.25792 0.27014 0.27122 0.27535 0.27715 0.28332 0.28663 0.29394 0.29854 0.30174 0.31040 0.31143 0.31362 0.31858 0.32473 0.32732 0.33402 0.33809 0.34312 0.34592 0.35406 0.35899 0.36086 0.36578 0.36919 0.37211 0.37456 0.37906 0.38602 0.39334 0.39479 0.39801 0.39935 0.40497 0.41224 0.41673 0.42265 0.42964 0.43343 0.43886 0.44525 0.45198 0.46407 0.46906 0.47126 0.48053 0.48576 0.49596 0.50522 0.50982 0.52130 0.52772 0.53594 0.54106 0.54370 0.55736 0.56437 0.57031 0.57949 0.58441 0.60614 0.61905 0.62437 0.62588 0.63717 0.64934 0.65701 0.66371 0.67388 0.69354 0.70323 0.71588 0.73509 0.74068 0.75585 0.78255 0.78772 0.80723 0.81023 0.82475 0.82781 0.84249 0.85692 0.87191 0.87438 0.88558 0.90497 0.91735 0.92700 0.93696 0.95196 0.96446 0.96951 0.98695 0.99337 0.99969 1.00818 1.01495 1.02608 1.03973 1.04284 1.05768 1.07089 1.08045 1.08834 1.09974 1.10781 1.12759 1.12878 1.14309 1.15288 1.15921 1.17647 1.19456 1.20019 1.21127 1.22948 1.24888 1.26083 1.27367 1.29417 1.32645 1.34206 1.39296 1.41758 1.43554 1.44454 1.46822 1.50346 1.70576 1.71436 1.74832 22.25164 22.44203 22.48038 22.48260 22.51211 22.51441 22.55529 22.58564 22.60176 22.60448 22.61111 22.64203 22.65235 22.67176 22.68127 22.68834 22.72236 22.76134 22.76724 22.77514 22.79730 22.79921 22.83521 41.50244 41.55723 41.56418 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 43 44 O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.272668 -0.217841 -0.229622 -0.349243 0.243891 -0.481702 0.271985 0.146773 0.010667 -0.533389 0.515539 -0.007545 0.037593 -0.724972 -0.444480 0.494646 0.247657 0.479026 -0.492775 -0.529248 -0.482510 -0.468888 -0.463721 -0.241945 -0.269267 -0.658073 0.271997 0.234502 0.224572 0.247889 0.280463 0.292043 0.261628 0.251324 0.237340 0.240324 0.244712 0.243701 0.229227 0.224611 0.237038 0.218942 0.254397 0.225401 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 25 26 O O O C C C C C C C C C C C C C C C C C C C C C C C -0.272668 -0.217841 -0.229622 -0.077246 0.243891 -0.022628 0.271985 0.146773 0.010667 -0.005037 0.515539 -0.007545 0.037593 -0.432929 -0.182852 0.494646 0.247657 0.479026 -0.241451 -0.291908 -0.242186 -0.224175 -0.220021 -0.012718 0.192381 0.040667 0.00000 5.16923108e-01 1.99232002e+00 -6.22208988e-01 3.97637786e+02 4.69881949e+01 3.03010350e+02 1.73463366e+01 -3.09857676e+01 1.42379049e+02 -12.2947 -3.0981 -0.0003 0.0004 0.0005 3.3596 16.6665 32.4980 46.5897 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 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|A|A|A|A|A|A|A|A|A|A|A|A 16.3006 32.4772 46.5836 59.3325 62.6127 86.4810 127.6983 153.1758 157.7932 182.4121 203.8396 210.6978 224.6632 247.6548 260.6085 292.9105 295.9608 315.5062 334.6425 360.0789 407.3443 423.3407 447.4798 457.0903 467.9832 486.0923 509.6609 512.2136 516.2534 546.0545 549.2202 557.2593 572.9345 591.1018 613.5324 671.2205 685.1349 704.6973 721.2991 740.2314 745.8763 766.1733 773.9323 791.1792 803.8685 812.7084 822.8503 834.0464 857.0856 868.9406 875.6043 902.5693 912.3023 917.9728 938.6014 955.0413 980.0924 984.5043 990.4969 995.5790 1009.2485 1037.0451 1041.5398 1079.5932 1086.4080 1099.2561 1115.5632 1117.7298 1149.4496 1155.3428 1166.3604 1179.7371 1186.5576 1197.4904 1203.4363 1219.5892 1237.9822 1258.3306 1278.4608 1292.0533 1300.2399 1308.5516 1330.3668 1336.3477 1352.9933 1361.3822 1372.2349 1386.7876 1392.1866 1411.4218 1427.9035 1429.8413 1432.7245 1434.3980 1456.8363 1463.5841 1465.2452 1472.1619 1483.4999 1485.6665 1495.9252 1551.5252 1580.1460 1591.4829 1607.3863 1613.8361 1635.3711 1637.0167 2993.8783 2994.9875 2996.2887 3030.8493 3044.9483 3053.4251 3073.8550 3088.5283 3094.6498 3120.4590 3124.2416 3125.3844 3127.2221 3134.0015 3142.5540 3149.8087 3158.1008 3165.6925 4.2572 4.1634 5.1783 8.1334 3.1807 4.8849 5.5164 5.1824 3.1358 3.1999 3.8461 2.3063 4.0557 2.2844 2.3105 5.0956 6.1216 3.1676 4.6625 5.8072 3.7758 3.7640 4.2467 5.8888 3.8079 5.2223 5.3266 3.7764 4.2305 5.0450 3.5545 4.3430 5.2476 4.6805 4.9579 5.1820 3.7564 4.0484 3.9346 5.0436 3.2868 2.3227 1.4727 5.4360 1.5187 4.2768 2.2783 1.4898 3.2814 3.6729 2.3107 2.9242 3.9846 1.4896 2.6464 1.5098 1.4264 4.0567 1.4287 1.4337 2.6831 3.7569 2.2144 2.3212 2.5800 2.3466 2.1605 2.3693 1.8607 1.6662 1.2541 1.3818 1.4509 1.2857 2.2344 1.6633 1.5776 1.9238 1.1173 1.3242 1.9686 2.1672 2.7214 1.5963 1.3172 1.8616 2.1117 4.1919 1.2316 2.6348 5.0648 1.7315 1.7340 2.8888 1.0944 1.0596 3.8016 1.1221 1.0523 6.3988 3.5915 5.4565 9.3580 6.7770 6.6561 7.7824 8.2403 7.5310 1.0363 1.0638 1.0606 1.0594 1.0839 1.1018 1.0980 1.0976 1.1031 1.1060 1.0863 1.0865 1.0885 1.0917 1.0914 1.0983 1.0990 1.0946 0.0007 0.0026 0.0066 0.0169 0.0073 0.0215 0.0530 0.0716 0.0460 0.0627 0.0942 0.0603 0.1206 0.0825 0.0925 0.2576 0.3159 0.1858 0.3076 0.4436 0.3691 0.3974 0.5010 0.7249 0.4914 0.7270 0.8152 0.5838 0.6643 0.8863 0.6317 0.7946 1.0149 0.9635 1.0996 1.3755 1.0389 1.1845 1.2061 1.6283 1.0773 0.8033 0.5197 2.0048 0.5782 1.6643 0.9089 0.6106 1.4202 1.6340 1.0438 1.4035 1.9539 0.7396 1.3736 0.8114 0.8073 2.3167 0.8258 0.8373 1.6102 2.3805 1.4153 1.5940 1.7941 1.6707 1.5841 1.7440 1.4484 1.3103 1.0052 1.1331 1.2035 1.0862 1.9066 1.4576 1.4246 1.7948 1.0760 1.3025 1.9609 2.1864 2.8379 1.6796 1.4206 2.0328 2.3428 4.7498 1.4064 3.0925 6.0843 2.0857 2.0972 3.5019 1.3685 1.3373 4.8088 1.4328 1.3644 8.3214 4.7352 7.7390 13.7666 10.1133 10.1323 11.9421 12.9845 11.8908 5.4727 5.6221 5.6101 5.7336 5.9209 6.0526 6.1127 6.1689 6.2244 6.3454 6.2475 6.2528 6.2720 6.3178 6.3506 6.4200 6.4583 6.4633 0.5639 0.4753 0.4923 1.8315 1.0703 0.4261 2.3333 0.8108 2.8800 2.7847 5.7377 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