Gaussian 09 GINC-KIMIK2078 CBGUSER 000288470 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.29859999999974 0 1 AuxInfo=1/0/N:26,21,25,24,17,18,22,23,19,20,11,12,15,16,13,14,8,10,9,5,7,6,2,4,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.3/rA:48S3OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1s5;s2s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17s18;s15;s16;s19s20;s22s23;s3;s5;s6;s7;s11;s12;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25144.inp" -scrdir="/scratch/" chk=000288470.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 000288470 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 32 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R49 R50 1 1 1 2 2 3 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 26 26 26 3 4 6 7 34 26 6 7 8 27 9 28 10 29 11 12 13 14 15 16 17 30 18 31 19 32 20 33 22 35 23 36 21 37 21 38 24 39 24 40 41 25 42 25 43 44 45 46 47 48 1.6965 1.4721 1.858 1.4309 0.9824 1.4314 1.5308 1.5612 1.5145 1.1293 1.4933 1.1216 1.5135 1.1212 1.4033 1.4047 1.4077 1.4045 1.4012 1.4033 1.3974 1.0908 1.3971 1.0903 1.3958 1.0911 1.3975 1.0905 1.3979 1.0896 1.397 1.091 1.3982 1.0894 1.3983 1.0894 1.399 1.0893 1.3975 1.0892 1.0884 1.398 1.0889 1.3989 1.089 1.0878 1.0883 1.0991 1.0961 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 7 1 6 6 6 7 7 8 1 1 1 5 5 9 2 2 2 5 5 10 5 5 11 6 6 13 7 7 15 8 8 17 8 8 18 9 9 19 9 9 20 10 10 22 10 10 23 11 11 21 12 12 21 13 13 24 14 14 24 17 17 18 15 15 25 16 16 25 19 19 20 22 22 23 3 3 3 46 46 47 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 4 6 6 34 26 7 8 27 8 27 27 5 9 28 9 28 28 5 10 29 10 29 29 11 12 12 13 14 14 15 16 16 17 30 30 18 31 31 19 32 32 20 33 33 22 35 35 23 36 36 21 37 37 21 38 38 24 39 39 24 40 40 18 41 41 25 42 42 25 43 43 20 44 44 23 45 45 46 47 48 47 48 48 107.414 101.7524 105.7201 111.2833 117.9771 111.6935 111.985 108.1884 111.3276 104.9998 108.2975 105.6989 110.8302 105.3663 116.2894 109.0252 109.0505 108.2303 111.9514 101.1632 114.7432 109.8028 110.0842 121.9119 118.8604 119.2157 118.4551 122.5353 119.0057 121.3748 119.0374 119.5782 120.287 120.191 119.5175 120.3429 120.065 119.5908 120.3858 119.961 119.6336 120.3624 120.2802 119.3511 120.1752 119.9667 119.8572 120.0984 120.1516 119.7483 120.2585 119.7466 119.9949 120.1785 119.8119 120.0095 120.2761 119.7551 119.9686 120.327 119.68 119.9929 119.7156 120.1458 120.1385 120.1385 119.8296 120.0317 120.1855 119.8404 119.9732 119.6348 120.1526 120.2124 119.8206 120.1074 120.0711 111.5698 109.2763 103.7207 110.5727 110.4354 111.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 3 3 3 4 4 4 34 34 34 1 1 1 7 7 7 8 8 8 27 27 27 6 6 6 8 8 8 27 27 27 6 6 7 7 27 27 1 1 5 5 28 28 2 2 5 5 29 29 5 5 12 12 5 5 11 11 6 6 14 14 6 6 13 13 7 7 16 16 7 7 15 15 8 8 30 30 8 8 31 31 9 9 32 32 9 9 33 33 10 10 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 42 42 16 16 43 43 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 3 3 6 6 6 6 6 6 7 7 7 26 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 5 9 28 5 9 28 5 10 29 46 47 48 1 9 28 1 9 28 1 9 28 2 10 29 2 10 29 2 10 29 11 12 11 12 11 12 13 14 13 14 13 14 15 16 15 16 15 16 17 30 17 30 18 31 18 31 19 32 19 32 20 33 20 33 22 35 22 35 23 36 23 36 21 37 21 37 21 38 21 38 24 39 24 39 24 40 24 40 25 42 25 42 25 43 25 43 18 41 18 41 17 41 17 41 20 44 20 44 19 44 19 44 23 45 23 45 22 45 22 45 -16.3733 94.4377 75.2549 -51.5561 -169.3784 -172.6517 60.5373 -57.285 64.5174 -62.9179 179.8938 33.9017 -88.6836 152.7826 175.1598 -61.4156 62.3248 49.5173 172.9419 -63.3176 -69.7591 53.6654 177.4059 169.6353 -64.5509 60.0478 -64.3606 61.4532 -173.9481 52.6102 178.4241 -56.9772 50.7341 -130.5365 -75.1087 103.6206 169.9464 -11.3243 -82.0412 97.2261 157.238 -23.4947 33.5106 -147.222 29.1198 -149.7531 -94.7379 86.3892 140.8119 -38.061 179.2249 0.0005 0.4999 -178.7244 -179.1963 1.2137 -0.4321 179.9779 -179.9798 1.6376 0.7264 -177.6562 179.7508 -1.1707 -0.9858 178.0927 -179.3742 0.2859 -0.5073 179.1528 179.5988 0.0737 0.7053 -178.8199 -0.2482 179.806 178.9814 -0.9645 0.1116 -179.7329 179.7035 -0.141 0.0726 -179.7703 178.4605 -1.3824 0.4491 -179.5848 -178.6379 1.3282 -0.0088 179.8174 -179.6694 0.1568 -0.3881 179.9685 179.1389 -0.5045 -0.0773 179.8698 179.8684 -0.1845 0.1453 -179.8017 179.9895 0.0424 -0.6196 179.5769 179.2229 -0.5806 0.3599 -179.8367 -179.6061 0.1973 0.3295 179.9923 -179.4964 0.1664 -0.1309 -179.7937 179.512 -0.1509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 288 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 48 48 48 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= 20910 NPrTT= 105722 LenC2= 18506 LenP2D= 57507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.62D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00385 0.00451 0.00577 0.00767 0.00790 0.00857 0.01229 0.01482 0.01607 0.01664 0.01911 0.02034 0.02058 0.02073 0.02083 0.02090 0.02094 0.02103 0.02107 0.02108 0.02110 0.02112 0.02113 0.02114 0.02115 0.02116 0.02118 0.02118 0.02119 0.02121 0.02125 0.02128 0.02144 0.02173 0.02190 0.03345 0.03770 0.04952 0.05269 0.05494 0.05762 0.06276 0.07883 0.08366 0.09075 0.10109 0.10416 0.10965 0.15095 0.15553 0.15778 0.15977 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16005 0.16007 0.16011 0.16045 0.16185 0.16365 0.16618 0.17486 0.18679 0.19170 0.19490 0.20140 0.21943 0.21995 0.22000 0.22001 0.22013 0.22025 0.22265 0.23445 0.23479 0.23682 0.24535 0.25085 0.25527 0.27812 0.28660 0.29720 0.30700 0.30973 0.31085 0.31469 0.31733 0.32312 0.32477 0.33996 0.34028 0.34316 0.34473 0.34716 0.34762 0.34807 0.34826 0.34881 0.34887 0.34892 0.34902 0.34916 0.34937 0.34967 0.35002 0.35032 0.35084 0.35670 0.41083 0.41380 0.41561 0.41597 0.41681 0.41724 0.41805 0.43013 0.45018 0.45183 0.45466 0.45528 0.45681 0.45855 0.45953 0.45963 0.46070 0.46087 0.46224 0.49241 0.51110 0.59734 RFO step: Lambda=-1.42497943D-07. 1 2 0.00163387 0.00000100 0.00000052 0.00000008 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 R49 R50 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 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 3.63550 3.09541 3.90594 2.77208 1.87807 2.77705 2.89862 3.00385 2.89278 2.09223 2.81873 2.08608 2.89176 2.08441 2.68536 2.68465 2.68789 2.68948 2.67618 2.68307 2.66709 2.07011 2.67240 2.07239 2.66659 2.07026 2.66408 2.06903 2.67038 2.06923 2.66982 2.07279 2.67333 2.07044 2.67064 2.07039 2.67110 2.07009 2.67555 2.07062 2.07039 2.67167 2.07094 2.67266 2.07100 2.07068 2.07071 2.10430 2.08645 2.08803 1.84956 1.65345 1.80476 1.89489 1.95009 1.96280 1.98262 1.88202 1.93483 1.81949 1.87139 1.83501 1.86708 1.71266 2.08318 1.97195 1.94717 1.88872 1.97030 1.81346 2.00626 1.87446 1.89849 2.13494 2.07950 2.06825 2.07205 2.13966 2.07004 2.12147 2.09061 2.07100 2.10559 2.09804 2.07951 2.11036 2.07968 2.09252 2.10844 2.08235 2.09236 2.10391 2.09638 2.08284 2.10669 2.09180 2.08443 2.10724 2.09002 2.08571 2.10082 2.08831 2.09404 2.09451 2.09110 2.09752 2.09560 2.09163 2.09594 2.09987 2.08992 2.09340 2.08681 2.09820 2.09816 2.09937 2.08915 2.09464 2.09731 2.09029 2.09549 2.08832 2.09769 2.09717 2.08444 2.09948 2.09914 1.93129 1.89408 1.89879 1.89163 1.90755 1.94072 0.09037 1.93007 1.12667 -1.10474 -3.12202 3.00592 0.77451 -1.24276 0.86866 -1.37214 2.85727 -0.07968 -2.15311 2.01619 3.11886 -1.07085 1.27067 0.90332 2.99679 -0.94487 -1.16804 0.92544 -3.01623 2.96859 -1.09437 1.02070 -1.07375 1.14648 -3.02164 0.93454 -3.12841 -1.01335 0.84139 -2.33457 -1.38871 1.71852 2.91883 -0.25712 -1.43190 1.65130 2.77414 -0.42585 0.42227 -2.77772 0.45368 -2.67182 -1.72444 1.43325 2.45684 -0.66866 3.11452 -0.01585 0.00708 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0.00016 -0.00093 -0.00103 -0.00107 0.00054 0.00043 0.00037 -0.00033 -0.00007 -0.00077 -0.00024 0.00001 -0.00068 -0.00042 -0.00017 -0.00086 0.00000 0.00022 -0.00014 -0.00004 0.00018 -0.00018 0.00003 0.00025 -0.00011 -0.00059 -0.00065 -0.00031 -0.00037 -0.00037 -0.00044 0.00004 0.00012 -0.00017 -0.00008 0.00048 0.00056 0.00073 0.00047 0.00043 0.00018 0.00091 0.00065 -0.00004 -0.00003 0.00003 0.00003 0.00005 0.00007 -0.00001 0.00001 0.00010 0.00002 0.00002 -0.00005 -0.00008 0.00004 0.00000 0.00012 -0.00003 -0.00005 0.00022 0.00020 0.00007 -0.00018 -0.00018 -0.00043 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00005 0.00009 -0.00002 0.00009 -0.00013 -0.00002 -0.00011 -0.00009 -0.00009 -0.00007 0.00002 -0.00003 0.00027 0.00021 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00005 0.00002 0.00000 -0.00003 -0.00005 0.00001 0.00003 -0.00010 -0.00008 -0.00005 0.00003 -0.00007 0.00001 0.00010 0.00002 0.00015 0.00007 0.00027 0.00006 -0.00097 -0.00024 0.00003 -0.00003 0.00008 0.00026 -0.00002 -0.00004 0.00018 0.00002 0.00010 -0.00004 0.00000 0.00010 0.00002 -0.00003 0.00006 0.00002 0.00004 0.00001 0.00002 0.00003 0.00006 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00003 0.00003 0.00002 0.00001 0.00005 0.00001 0.00002 0.00002 0.00006 0.00001 0.00001 0.00004 0.00002 0.00005 0.00001 0.00002 0.00002 0.00008 0.00002 0.00002 0.00012 0.00035 0.00000 0.00007 -0.00007 -0.00035 0.00023 0.00009 -0.00010 0.00012 0.00004 0.00026 0.00039 0.00037 -0.00025 -0.00026 -0.00025 0.00032 0.00002 0.00039 -0.00025 -0.00036 -0.00009 0.00010 -0.00006 -0.00005 -0.00002 0.00000 0.00002 -0.00010 0.00008 0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00001 -0.00002 -0.00004 0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00009 0.00009 -0.00001 -0.00004 0.00006 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00011 0.00023 -0.00004 0.00003 -0.00016 0.00004 -0.00149 -0.00135 0.00056 0.00048 0.00049 0.00078 0.00070 0.00071 -0.00233 -0.00228 -0.00242 0.00178 0.00167 0.00150 -0.00101 -0.00045 -0.00146 -0.00076 -0.00020 -0.00121 -0.00100 -0.00044 -0.00145 0.00027 0.00038 -0.00017 0.00020 0.00031 -0.00023 0.00026 0.00037 -0.00017 -0.00051 -0.00077 -0.00013 -0.00039 -0.00024 -0.00051 0.00060 0.00065 0.00010 0.00016 0.00111 0.00116 0.00134 0.00112 0.00108 0.00087 0.00177 0.00156 -0.00025 -0.00030 0.00001 -0.00004 0.00030 0.00054 0.00005 0.00028 0.00004 -0.00012 -0.00002 -0.00017 -0.00006 -0.00005 -0.00001 0.00001 -0.00004 -0.00006 0.00017 0.00015 0.00008 -0.00013 -0.00012 -0.00034 -0.00008 -0.00007 -0.00004 -0.00002 -0.00003 -0.00002 -0.00027 -0.00026 0.00003 0.00003 0.00018 0.00018 0.00002 0.00010 0.00001 0.00009 -0.00010 -0.00007 -0.00007 -0.00005 0.00000 -0.00003 0.00021 0.00019 0.00010 0.00010 0.00008 0.00009 -0.00004 -0.00005 -0.00005 -0.00006 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 0.00001 -0.00009 -0.00007 -0.00003 0.00006 -0.00005 0.00003 0.00007 -0.00001 0.00010 0.00002 3.63577 3.09547 3.90497 2.77184 1.87811 2.77702 2.89869 3.00411 2.89276 2.09218 2.81891 2.08610 2.89186 2.08437 2.68536 2.68475 2.68791 2.68946 2.67624 2.68309 2.66713 2.07012 2.67243 2.07242 2.66665 2.07024 2.66411 2.06906 2.67039 2.06924 2.66984 2.07282 2.67335 2.07045 2.67069 2.07040 2.67112 2.07011 2.67561 2.07063 2.07040 2.67170 2.07096 2.67271 2.07101 2.07070 2.07074 2.10438 2.08648 2.08805 1.84968 1.65380 1.80476 1.89496 1.95002 1.96245 1.98284 1.88210 1.93473 1.81961 1.87143 1.83528 1.86746 1.71302 2.08293 1.97169 1.94691 1.88904 1.97032 1.81385 2.00601 1.87411 1.89839 2.13504 2.07944 2.06821 2.07203 2.13967 2.07006 2.12137 2.09069 2.07102 2.10562 2.09805 2.07947 2.11038 2.07967 2.09250 2.10840 2.08240 2.09235 2.10394 2.09636 2.08282 2.10669 2.09171 2.08452 2.10723 2.08998 2.08577 2.10083 2.08829 2.09406 2.09451 2.09110 2.09752 2.09563 2.09158 2.09595 2.09984 2.08993 2.09342 2.08679 2.09821 2.09816 2.09935 2.08917 2.09464 2.09730 2.09031 2.09548 2.08831 2.09771 2.09717 2.08446 2.09948 2.09913 1.93118 1.89431 1.89876 1.89166 1.90739 1.94077 0.08888 1.92872 1.12723 -1.10426 -3.12152 3.00670 0.77521 -1.24205 0.86632 -1.37442 2.85485 -0.07790 -2.15145 2.01769 3.11786 -1.07130 1.26921 0.90256 2.99659 -0.94609 -1.16904 0.92500 -3.01768 2.96886 -1.09399 1.02054 -1.07355 1.14679 -3.02187 0.93481 -3.12804 -1.01352 0.84088 -2.33534 -1.38884 1.71813 2.91859 -0.25763 -1.43131 1.65195 2.77424 -0.42569 0.42337 -2.77656 0.45502 -2.67070 -1.72336 1.43411 2.45861 -0.66710 3.11427 -0.01615 0.00709 -3.12333 -3.10993 0.07002 -0.00164 -3.10487 3.10251 -0.03011 0.01689 -3.11573 -3.10493 0.02524 -0.02161 3.10856 3.13421 -0.03247 -0.02309 3.09341 -3.13143 0.03212 0.02558 -3.09405 -0.00900 3.13738 3.12153 -0.01526 -0.00195 -3.13241 3.10100 -0.02946 -0.00269 -3.13823 3.12988 -0.00567 0.01220 -3.13079 -3.11806 0.02214 0.00430 3.13848 -3.11230 0.02188 -0.00928 -3.13611 3.11041 -0.01642 0.00529 3.14086 -3.14112 -0.00554 0.00015 -3.13542 3.13057 -0.00501 -0.00710 3.13629 3.12843 -0.01137 0.00237 -3.14102 -3.13782 0.00197 0.01239 3.13766 -3.12177 0.00350 -0.00990 -3.13517 3.11689 -0.00839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000016 0.006902 0.001634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.988881e-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 R49 R50 1 1 1 2 2 3 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 26 26 26 3 4 6 7 34 26 6 7 8 27 9 28 10 29 11 12 13 14 15 16 17 30 18 31 19 32 20 33 22 35 23 36 21 37 21 38 24 39 24 40 41 25 42 25 43 44 45 46 47 48 1.9238 1.638 2.0669 1.4669 0.9938 1.4696 1.5339 1.5896 1.5308 1.1072 1.4916 1.1039 1.5303 1.103 1.421 1.4207 1.4224 1.4232 1.4162 1.4198 1.4114 1.0955 1.4142 1.0967 1.4111 1.0955 1.4098 1.0949 1.4131 1.095 1.4128 1.0969 1.4147 1.0956 1.4132 1.0956 1.4135 1.0954 1.4158 1.0957 1.0956 1.4138 1.0959 1.4143 1.0959 1.0958 1.0958 1.1135 1.1041 1.1049 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 7 1 6 6 6 7 7 8 1 1 1 5 5 9 2 2 2 5 5 10 5 5 11 6 6 13 7 7 15 8 8 17 8 8 18 9 9 19 9 9 20 10 10 22 10 10 23 11 11 21 12 12 21 13 13 24 14 14 24 17 17 18 15 15 25 16 16 25 19 19 20 22 22 23 3 3 3 46 46 47 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 4 6 6 34 26 7 8 27 8 27 27 5 9 28 9 28 28 5 10 29 10 29 29 11 12 12 13 14 14 15 16 16 17 30 30 18 31 31 19 32 32 20 33 33 22 35 35 23 36 36 21 37 37 21 38 38 24 39 39 24 40 40 18 41 41 25 42 42 25 43 43 20 44 44 23 45 45 46 47 48 47 48 48 105.9721 94.7356 103.405 108.5691 111.7319 112.4604 113.5956 107.8317 110.8578 104.2491 107.2229 105.1384 106.9755 98.1279 119.3574 112.9846 111.5645 108.2158 112.8898 103.9037 114.9499 107.3988 108.7753 122.3228 119.1466 118.5023 118.7196 122.5937 118.6045 121.5511 119.783 118.6597 120.6413 120.2086 119.1471 120.9145 119.157 119.8925 120.8046 119.3101 119.8832 120.5454 120.1135 119.3379 120.7045 119.8513 119.4289 120.7361 119.7495 119.5024 120.3682 119.6514 119.9798 120.0068 119.8113 120.1788 120.0692 119.8416 120.0883 120.3135 119.7436 119.9429 119.5652 120.2183 120.2156 120.2849 119.6997 120.014 120.1668 119.7649 120.0629 119.652 120.189 120.1589 119.4297 120.2915 120.2721 110.6548 108.5227 108.7929 108.3826 109.2943 111.1952 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 6 3 3 3 4 4 4 34 34 34 1 1 1 7 7 7 8 8 8 27 27 27 6 6 6 8 8 8 27 27 27 6 6 7 7 27 27 1 1 5 5 28 28 2 2 5 5 29 29 5 5 12 12 5 5 11 11 6 6 14 14 6 6 13 13 7 7 16 16 7 7 15 15 8 8 30 30 8 8 31 31 9 9 32 32 9 9 33 33 10 10 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 42 42 16 16 43 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 3 3 6 6 6 6 6 6 7 7 7 26 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 26 26 5 9 28 5 9 28 5 10 29 46 47 48 1 9 28 1 9 28 1 9 28 2 10 29 2 10 29 2 10 29 11 12 11 12 11 12 13 14 13 14 13 14 15 16 15 16 15 16 17 30 17 30 18 31 18 31 19 32 19 32 20 33 20 33 22 35 22 35 23 36 23 36 21 37 21 37 21 38 21 38 24 39 24 39 24 40 24 40 25 42 25 42 25 43 25 43 18 41 18 41 17 41 17 41 20 44 20 44 19 44 19 44 23 45 23 45 22 45 22 5.1777 110.585 64.5534 -63.2971 -178.8783 172.2266 44.3761 -71.2051 49.7704 -78.6175 163.7093 -4.5655 -123.3643 115.5192 178.6977 -61.3551 72.8043 51.7562 171.7034 -54.1372 -66.9237 53.0235 -172.8171 170.0877 -62.7025 58.4819 -61.5213 65.6884 -173.1272 53.5453 -179.2449 -58.0605 48.208 -133.7608 -79.5672 98.464 167.2368 -14.7319 -82.042 94.6124 158.9463 -24.3994 24.194 -159.1516 25.9942 -153.084 -98.8029 82.119 140.7666 -38.3115 178.4491 -0.908 0.4057 -178.9514 -178.2033 3.9812 -0.0964 -177.9119 177.7585 -1.7187 0.969 -178.5082 -177.8959 1.4491 -1.2378 178.1072 179.5795 -1.8571 -1.3323 177.2311 -179.4224 1.8479 1.4729 -177.2569 -0.5111 179.7629 178.8528 -0.8732 -0.1101 -179.4726 177.6894 -1.673 -0.1557 -179.8092 179.3185 -0.335 0.6981 -179.3868 -178.6519 1.2631 0.252 179.8261 -178.3174 1.2567 -0.5318 -179.6845 178.201 -0.9516 0.2972 179.9522 -179.9776 -0.3226 0.0112 -179.6438 179.3713 -0.2838 -0.4062 179.6982 179.2464 -0.6492 0.1363 -179.968 -179.7786 0.1171 0.7113 179.7714 -178.8614 0.1987 -0.5714 -179.6316 178.5787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 344.29859999999974 AuxInfo=1/0/N:26,21,25,24,17,18,22,23,19,20,11,12,15,16,13,14,8,10,9,5,7,6,2,4,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.3/rA:48S3OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1s5;s2s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17s18;s15;s16;s19s20;s22s23;s3;s5;s6;s7;s11;s12;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.124051 0.000000 1.696472 5.389280 0.000000 1.472090 6.342983 2.557315 0.000000 2.708327 2.425391 3.246137 3.931534 0.000000 1.858049 3.781878 2.759426 2.664872 1.530826 0.000000 4.158192 1.430897 4.670832 5.202394 1.561201 2.558829 0.000000 2.945011 2.954673 3.759827 4.249434 1.514539 2.524516 2.539905 0.000000 2.766899 4.341643 3.049945 3.127772 2.568745 1.493331 3.115685 3.887205 0.000000 4.772961 2.440732 5.685191 5.582861 2.589573 3.138912 1.513473 3.092593 3.805392 0.000000 3.381060 3.842093 4.638603 4.370470 2.551441 3.049433 3.258706 1.403251 4.512225 3.143062 0.000000 3.665917 3.359064 4.038071 5.084673 2.514144 3.667077 3.477190 1.404733 4.906006 4.249028 2.422119 0.000000 3.454241 5.559564 3.924377 3.184048 3.824345 2.492978 4.231484 5.006722 1.407712 4.553652 5.352415 6.133675 0.000000 3.660588 4.194549 3.305034 4.223829 2.978356 2.541404 3.291957 4.441109 1.404512 4.344255 5.362457 5.194879 2.423166 0.000000 5.635394 2.852208 6.645893 6.509963 3.480086 4.243605 2.542070 3.407617 5.124580 1.401192 3.132577 4.363239 5.874845 5.670411 0.000000 5.008950 3.678337 6.033794 5.468909 3.377570 3.294987 2.514287 4.081698 3.622212 1.403306 3.941000 5.379933 3.937519 4.360051 2.423589 0.000000 4.339529 4.827709 5.558536 5.270310 3.830356 4.378214 4.511191 2.428974 5.862220 4.317176 1.397443 2.793761 6.673847 6.694780 3.932455 5.157288 0.000000 4.565831 4.453116 5.070149 5.876417 3.806076 4.828743 4.671094 2.430685 6.170434 5.176721 2.795540 1.397149 7.314846 6.561837 4.966963 6.323553 2.418394 0.000000 4.675054 6.437445 4.805001 4.303274 4.973725 3.783792 5.197951 6.274035 2.432591 5.578611 6.709104 7.333712 1.395760 2.794906 6.949716 4.855233 8.047890 8.575136 0.000000 4.832035 5.304915 4.319235 5.121811 4.358929 3.816681 4.466893 5.834680 2.431060 5.407318 6.717777 6.572167 2.793706 1.397529 6.776259 5.200220 8.066209 7.945776 2.417311 0.000000 4.854597 5.087567 5.747068 5.959730 4.323811 5.119855 5.098186 2.809718 6.577845 5.208921 2.424255 2.423125 7.550853 7.212859 4.787609 6.233976 1.398212 1.398324 8.892923 8.609924 0.000000 6.548754 4.223078 7.739967 7.223203 4.703335 5.202680 3.823037 4.543889 6.048702 2.426224 3.912995 5.547099 6.555910 6.743084 1.397903 2.796575 4.488893 5.964890 7.606189 7.765472 5.505223 0.000000 6.015511 4.818533 7.219109 6.298862 4.625855 4.461075 3.803612 5.065611 4.841930 2.426355 4.581637 6.374223 4.896538 5.685928 2.795594 1.397017 5.588472 7.130016 5.757404 6.437726 6.796010 2.420048 0.000000 5.257416 6.331258 4.979553 5.161435 5.193630 4.305824 5.297934 6.627055 2.813122 5.948859 7.302017 7.526672 2.423652 2.424526 7.349849 5.417212 8.666832 8.856933 1.398951 1.397479 9.367013 8.156365 6.471228 0.000000 6.715872 5.040064 7.993323 7.128844 5.174934 5.293923 4.317383 5.260805 5.932862 2.804152 4.571179 6.447668 6.142415 6.751953 2.423047 2.423613 5.293352 6.975660 7.092623 7.622723 6.475076 1.398042 1.398921 7.777669 0.000000 2.684233 6.435655 1.431361 2.837515 4.362947 3.578493 5.622388 5.096509 3.298257 6.617809 5.911092 5.453489 3.796501 3.398573 7.720135 6.738842 6.887208 6.500369 4.323058 3.983720 7.150751 8.764472 7.912317 4.415148 8.850685 0.000000 2.952304 2.555706 2.851665 4.269668 1.129277 2.167468 2.150632 2.154766 2.777962 3.501653 3.449650 2.562053 4.169032 2.692637 4.379582 4.310723 4.579831 3.956095 5.140277 4.040372 4.784426 5.683190 5.628494 5.093851 6.210415 3.943410 0.000000 2.411417 4.151983 3.703182 2.836305 2.172776 1.121641 2.813943 2.797840 2.140455 2.804904 2.788240 4.133767 2.620962 3.387377 3.820651 2.677982 4.107359 5.116187 3.988654 4.528213 5.108967 4.534032 3.621775 4.771664 4.452280 4.460468 3.099376 0.000000 4.532376 1.981367 4.802796 5.441977 2.209191 2.814662 1.121218 3.503250 2.787428 2.170987 4.285850 4.375267 3.847116 2.630643 3.376282 2.689653 5.586310 5.654935 4.564138 3.598782 6.169317 4.534718 4.049904 4.463191 4.805645 5.514499 2.456875 3.196094 0.000000 3.483712 4.124097 4.929889 4.182304 2.773654 2.857486 3.240730 2.167558 4.221397 2.736952 1.090759 3.414570 4.831433 5.249815 2.859496 3.196830 2.155131 3.886157 6.189623 6.520835 3.408572 3.395336 3.679787 6.925018 3.768901 6.046689 3.841476 2.214930 4.163435 0.000000 3.948796 3.298890 3.855518 5.419421 2.709293 3.937234 3.628690 2.167207 4.935345 4.704991 3.413195 1.090348 6.264525 4.933393 4.973368 5.847121 3.884080 2.155314 7.337397 6.244078 3.407934 6.263143 6.974143 7.334211 7.154888 5.205673 2.283145 4.633219 4.330178 4.320766 0.000000 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3.950574 5.052393 5.361310 6.754963 5.359805 4.945072 3.027139 6.649156 8.273523 6.349546 8.496430 7.476156 5.280813 3.566966 8.814444 10.162413 8.670435 4.702500 10.339766 1.798469 0.000000 3.512711 7.233968 2.103960 3.635349 5.301088 4.847343 6.660541 5.800550 4.739627 7.802414 6.702709 5.840439 5.360070 4.574624 8.849998 8.081015 7.507042 6.755570 5.799318 5.085477 7.537760 9.979635 9.302487 5.680159 10.186366 1.104937 4.675083 5.670119 6.584957 7.019604 5.421542 5.831254 4.484571 7.289609 8.937707 7.525597 8.322222 7.075852 6.537978 5.387747 8.367140 10.828344 9.697661 6.356628 11.162330 1.809413 1.822657 0.000000 0.2428827 0.1725878 0.1254867 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= 299 299 300 300 300 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20910 NPrTT= 105722 LenC2= 18380 LenP2D= 56737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.36D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 295 297 298 298 298 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1473.05960831892 -1472.93292048041 0.126687838508 -1473.19988974729 -0.266969266886 -1472.57357041416 0.626319333137 -1473.60617563516 -1.032605221003 -1473.62367355404 -0.017497918884 -1473.63299039968 -0.009316845632 -1473.63337978586 -0.000389386185 -1473.63348279452 -0.000103008658 -1473.63349916502 -0.000016370495 -1473.63338270923 0.000116455788 -1473.63339160620 -0.000008896972 -1473.63338108554 0.000010520663 -1473.63339452339 -0.000013437858 -1473.63339496860 -0.000000445210 -1473.63339497442 -0.000000005816 -1473.63339497487 -0.000000000447 -1473.63339497494 -0.000000000071 -1473.63339497492 0.000000000021 -1473.63339497 19 1.468980822942e+03 -8.607156807889e+03 3.086685053381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 402653184 MDV= 402453059 LenX= 402453059 LenY= 402355274 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. 3.68366156e-01 3.68247470e-01 8.67058556e-02 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.124050305 -0.038293964 0.066920187 0.006563217 -0.000419160 0.025526803 -0.007330643 -0.023394592 0.049890164 -0.089546960 0.023479106 -0.141219833 -0.010932978 -0.003191965 0.008292912 0.008912566 0.036275998 0.012219611 -0.011759275 0.007681121 0.004985155 -0.006612522 0.002748052 0.008295977 0.006825779 0.002213591 -0.004396064 -0.009745107 -0.001609154 0.004257397 -0.000547196 0.005768922 -0.006566287 -0.001370893 -0.000670724 0.006572641 0.003051331 -0.000953591 -0.008120976 0.002603588 -0.003239232 0.007844585 0.002510514 -0.002837857 0.004529353 -0.006099332 0.000567427 -0.001672201 0.004201944 0.002942844 -0.008989132 0.003708158 -0.008867763 0.006696653 -0.006137431 0.004566901 -0.008011242 -0.002016293 -0.001601137 0.010801903 0.008266315 -0.006061728 -0.002298582 0.010171629 -0.001296406 0.001336796 -0.005120561 0.006451190 -0.007348792 -0.009267925 0.005043713 0.000359409 0.004983184 0.006283519 -0.007095367 -0.020681701 -0.000558853 0.004154177 0.007910700 0.004935343 -0.009266986 -0.006123175 -0.010434032 0.002446477 0.006029708 -0.005473301 -0.010449173 -0.000321708 0.000966975 -0.002752850 -0.003435106 -0.000165168 0.002345957 0.002486354 0.000197509 -0.002067059 0.001024595 -0.000504181 0.002402543 0.004593591 -0.005794057 -0.001868898 0.003738961 -0.001021005 0.001898442 -0.003701481 0.000543958 0.001196595 0.002204823 0.000921271 -0.003523540 0.001157310 -0.003484016 0.002455406 -0.002251684 0.001879826 -0.003248963 -0.001635783 0.000064443 0.004119826 0.003841286 -0.002918359 -0.001168152 0.004707217 -0.000073311 -0.000043216 -0.002164792 0.003047671 -0.002842623 -0.004521147 0.002664958 0.001032426 0.002627007 0.003131160 -0.003040114 -0.002276085 0.000243814 -0.004226986 -0.007561770 0.001743782 -0.000359480 -0.005008534 -0.001499537 -0.000004879 0.141219833 0.020190657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1473.68836399647 -1473.68839134626 -0.000027349784 -1473.68836791555 0.000023430706 -1473.68839145904 -0.000023543492 -1473.68839276594 -0.000001306898 -1473.68839281041 -0.000000044466 -1473.68839281512 -0.000000004709 -1473.68839281565 -0.000000000535 -1473.68839281572 -0.000000000071 -1473.68839281572 0.000000000007 -1473.68839282 10 1.467057202329e+03 -8.479558080169e+03 3.024404196917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 402653184 MDV= 402453059 LenX= 402453059 LenY= 402355274 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 V V V V V V V V V -88.203707 -18.778722 -18.766589 -18.763149 -9.964917 -9.948781 -9.931051 -9.929181 -9.927076 -9.926494 -9.918487 -9.918094 -9.917702 -9.917428 -9.917311 -9.916773 -9.915013 -9.913968 -9.913591 -9.913246 -9.912634 -9.910441 -9.909908 -9.909595 -9.908230 -9.907963 -7.798413 -5.819605 -5.816910 -5.811557 -0.935395 -0.931267 -0.884332 -0.798294 -0.787293 -0.780084 -0.750282 -0.704661 -0.694200 -0.686243 -0.682742 -0.677393 -0.662678 -0.646859 -0.610922 -0.587006 -0.571919 -0.559303 -0.555315 -0.548708 -0.539954 -0.532048 -0.513206 -0.479628 -0.471053 -0.467451 -0.444769 -0.435473 -0.427498 -0.425589 -0.418335 -0.413667 -0.412323 -0.399024 -0.397594 -0.391347 -0.388698 -0.383456 -0.380045 -0.378032 -0.376184 -0.372196 -0.366892 -0.358107 -0.341903 -0.337064 -0.330733 -0.328085 -0.324418 -0.318397 -0.313178 -0.308893 -0.306036 -0.301628 -0.298335 -0.291297 -0.283275 -0.249627 -0.241054 -0.240434 -0.238216 -0.233254 -0.231244 -0.226688 -0.221732 -0.219993 -0.198209 -0.095412 -0.074677 -0.056005 -0.052610 -0.045449 -0.040363 -0.039047 -0.014396 -0.008038 0.049719 0.071239 0.073723 0.082201 0.083374 0.088243 0.093360 0.098213 0.101726 0.115235 0.120920 0.123085 0.125708 0.127476 0.129469 0.132481 0.134893 0.136438 0.141277 0.145369 0.152466 0.164368 0.166795 0.170083 0.176350 0.178310 0.183739 0.188759 0.190512 0.196827 0.201351 0.211621 0.216131 0.224712 0.225277 0.232409 0.236640 0.245806 0.250530 0.254177 0.262316 0.265213 0.268665 0.276078 0.280960 0.289559 0.291815 0.299423 0.304036 0.310104 0.318590 0.321164 0.324395 0.326829 0.328591 0.340726 0.343865 0.346251 0.350651 0.354840 0.360474 0.364333 0.366900 0.369468 0.371640 0.375594 0.376507 0.387004 0.391373 0.393938 0.395333 0.401898 0.407086 0.409376 0.412210 0.417017 0.423521 0.427705 0.429000 0.436902 0.443075 0.449347 0.453033 0.460939 0.473119 0.479020 0.483685 0.488922 0.493855 0.503374 0.512247 0.517438 0.534357 0.534851 0.541961 0.552135 0.572279 0.586063 0.590592 0.591756 0.595536 0.611410 0.614797 0.615390 0.623186 0.631033 0.634048 0.645506 0.651110 0.660681 0.664747 0.667273 0.679349 0.700356 0.709538 0.717166 0.726524 0.734658 0.743068 0.750617 0.774391 0.780416 0.797844 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0.51552 0.25298 0.51580 0.25480 0.49829 0.23522 0.51197 0.25592 0.51276 0.26276 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 45 46 47 48 S 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 H H H H H H H H H H H H H H H H H H H H H H 0.781556 -0.420295 -0.424959 -0.575633 -0.230716 -0.750346 -0.318087 0.413234 0.593297 0.476688 -0.348157 -0.464986 -0.368265 -0.395002 -0.392089 -0.404977 -0.253175 -0.227835 -0.242032 -0.264737 -0.240261 -0.236536 -0.243893 -0.236408 -0.245660 -0.509717 0.286957 0.323408 0.278700 0.247876 0.262170 0.245275 0.252518 0.350246 0.230558 0.254071 0.231579 0.231780 0.230091 0.231367 0.232903 0.226449 0.229060 0.231504 0.229392 0.266492 0.232110 0.224487 0.00000 4.72074154e-01 1.62703004e-01 -1.64586289e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1999 0.4135 -0.4183 1.3363 -140.4470 -158.1806 -165.3575 -11.8340 -11.4719 -13.8415 14.2147 -3.5189 -10.6957 -11.8340 -11.4719 -13.8415 26.1810 57.9052 1.5480 27.4063 28.6211 19.7416 14.2718 31.0320 -8.3223 -0.9871 -6051.3471 -4366.3568 -1522.8345 -212.9255 -200.6227 -128.3825 -82.1324 -146.6076 -21.9643 -1599.8280 -1310.3648 -949.3508 -54.3391 -49.3821 -115.9053 0 -1473.6883928 3.538E-9 3.04E-5 10.5682503,-2.6162221,-7.9520282,-8.7982933,-8.5290402,-10.2907847 C01 [X(C22H22O3S1)] 0.4720742 0.162703 -0.1645863 @ -0.000049898 0.000138865 -0.000090593 0.000003901 0.000058921 -0.000042079 -0.000061208 -0.000053786 0.000061517 0.000073760 -0.000021301 0.000054791 -0.000032733 -0.000025338 -0.000005841 -0.000002822 -0.000130982 -0.000096627 0.000042429 -0.000016173 0.000105189 -0.000010677 0.000009583 -0.000007292 -0.000010319 0.000038926 0.000060842 -0.000046535 0.000037553 -0.000014307 0.000005622 0.000004819 -0.000012176 0.000021803 -0.000011571 -0.000008872 0.000012791 -0.000005309 -0.000014409 0.000018888 -0.000004180 -0.000008762 0.000038937 -0.000001900 -0.000011797 0.000005061 0.000006066 0.000021657 0.000002224 0.000003997 -0.000017809 0.000002960 -0.000004702 -0.000010303 -0.000011744 0.000006922 0.000027655 -0.000002042 -0.000011643 0.000026796 0.000005241 0.000002357 -0.000025747 -0.000000355 -0.000006037 0.000014915 -0.000004743 0.000009612 0.000006082 -0.000007077 0.000001086 0.000004185 -0.000008919 0.000010000 0.000003616 0.000061917 0.000022613 0.000051012 0.000005216 0.000002733 -0.000005161 0.000004031 0.000044511 0.000016933 -0.000023177 -0.000023700 -0.000024575 -0.000001223 0.000004553 -0.000006122 -0.000001517 -0.000008301 -0.000008727 -0.000006373 0.000010506 0.000012066 0.000009424 -0.000011524 0.000007282 0.000004473 -0.000051069 -0.000003912 -0.000006147 -0.000007429 -0.000001848 -0.000014472 -0.000012680 0.000005215 -0.000003415 0.000012960 -0.000016419 0.000005087 -0.000004046 -0.000021319 -0.000006216 0.000002301 0.000010989 0.000006315 -0.000011301 0.000013411 0.000004282 0.000005826 -0.000021564 -0.000000227 0.000006935 0.000000328 -0.000007238 0.000008893 0.000011646 -0.000002925 -0.000004100 0.000019320 -0.000006671 0.000012160 0.000006402 0.000001538 -0.000009221 -0.000033180 0.000006024 -0.000009360 -0.000010608 -0.000013251 -0.000017046 -0.000021802 344.29859999999974 AuxInfo=1/0/N:26,21,25,24,17,18,22,23,19,20,11,12,15,16,13,14,8,10,9,5,7,6,2,4,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.3/rA:48S3OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1s5;s2s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17s18;s15;s16;s19s20;s22s23;s3;s5;s6;s7;s11;s12;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000288470 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H22O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.29859999999974 0 1 AuxInfo=1/0/N:26,21,25,24,17,18,22,23,19,20,11,12,15,16,13,14,8,10,9,5,7,6,2,4,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.3/rA:48S3OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1s5;s2s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17s18;s15;s16;s19s20;s22s23;s3;s5;s6;s7;s11;s12;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26290.inp" -scrdir="/scratch/" chk=000288470-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288470 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 32 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000365 0.000078 0.100668 0.024814 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.286871e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2514.4083043067 312 724 312 97 97 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 48 48 48 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 0 0 0 0 344.29859999999974 AuxInfo=1/0/N:26,21,25,24,17,18,22,23,19,20,11,12,15,16,13,14,8,10,9,5,7,6,2,4,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.3/rA:48S3OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1s5;s2s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17s18;s15;s16;s19s20;s22s23;s3;s5;s6;s7;s11;s12;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.329543 0.000000 1.923826 5.258062 0.000000 1.638019 6.639184 2.849294 0.000000 2.877664 2.477173 3.213468 4.184887 0.000000 2.066934 3.844613 2.937668 2.919785 1.533883 0.000000 4.380259 1.466919 4.638368 5.501863 1.589569 2.596641 0.000000 3.114554 2.968409 3.741273 4.634243 1.530793 2.564347 2.569593 0.000000 2.880519 4.471690 3.214841 3.103468 2.611715 1.491608 3.204369 3.943296 0.000000 5.040070 2.497955 5.759923 5.986912 2.630694 3.176314 1.530256 3.172708 3.857711 0.000000 3.544093 3.908880 4.716172 4.849663 2.586285 3.099136 3.341017 1.421030 4.571885 3.290364 0.000000 3.836815 3.298066 3.953874 5.467087 2.545582 3.738284 3.473503 1.420658 4.991503 4.301858 2.442193 0.000000 3.535762 5.720013 4.191532 3.082964 3.876048 2.507390 4.349639 5.065285 1.422369 4.632011 5.407883 6.223615 0.000000 3.730490 4.378328 3.278051 4.067973 3.060553 2.556859 3.420016 4.531070 1.423214 4.433387 5.462813 5.303976 2.446838 0.000000 5.954207 2.902932 6.758142 7.021728 3.566528 4.322439 2.571994 3.546814 5.204171 1.416175 3.345053 4.471584 5.965398 5.791998 0.000000 5.247172 3.766788 6.163171 5.822096 3.399057 3.300283 2.552644 4.147506 3.631064 1.419820 4.068901 5.434961 3.976859 4.403412 2.439291 0.000000 4.503881 4.870170 5.647833 5.807886 3.878552 4.453860 4.586859 2.460817 5.941231 4.463559 1.411365 2.818497 6.747504 6.809471 4.149427 5.298427 0.000000 4.745391 4.395395 5.036034 6.340048 3.856188 4.925717 4.686390 2.466274 6.275161 5.255266 2.825533 1.414176 7.422796 6.687473 5.101123 6.409628 2.443658 0.000000 4.715928 6.656927 5.022441 4.038592 5.056628 3.812918 5.362340 6.358484 2.463751 5.698607 6.791929 7.445009 1.411100 2.826715 7.077655 4.937415 8.144169 8.701568 0.000000 4.863367 5.542318 4.290740 4.833038 4.459090 3.842562 4.635317 5.939169 2.460160 5.532957 6.832998 6.693533 2.821002 1.409770 6.927005 5.281144 8.193239 8.081907 2.445963 0.000000 5.033501 5.077834 5.791627 6.492864 4.380849 5.218800 5.147196 2.850823 6.680192 5.325686 2.451944 2.448699 7.651983 7.342206 4.965746 6.355344 1.414666 1.413242 9.013149 8.749863 0.000000 6.874434 4.297140 7.907150 7.774494 4.790105 5.279539 3.870395 4.688074 6.115950 2.458879 4.131939 5.672926 6.628202 6.853592 1.413105 2.818988 4.734220 6.124996 7.713199 7.902408 5.713977 0.000000 6.269760 4.923605 7.403408 6.707833 4.666176 4.479444 3.858180 5.157135 4.846276 2.462176 4.736373 6.459572 4.912702 5.727062 2.821408 1.412806 5.767482 7.251169 5.809208 6.506637 6.955638 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2.823956 2.157292 3.012968 2.819246 4.173787 2.633322 3.448114 4.035502 2.874232 4.148296 5.170722 4.033892 4.603986 5.163832 4.745337 3.804728 4.842167 4.650943 4.728224 3.094732 0.000000 4.690583 2.036200 4.715389 5.604744 2.189054 2.798994 1.103023 3.495317 2.847977 2.155196 4.331799 4.342929 3.957090 2.740788 3.375934 2.701921 5.631927 5.642795 4.737936 3.775913 6.190703 4.554446 4.080465 4.665182 4.842290 5.625841 2.422565 3.334547 0.000000 3.628953 4.247853 5.055726 4.644568 2.812239 2.889947 3.366210 2.187655 4.269192 2.935725 1.095457 3.441160 4.871250 5.347640 3.109950 3.371584 2.167495 3.920783 6.262692 6.636762 3.437492 3.651154 3.875225 7.031524 4.000089 6.270223 3.844464 2.249559 4.253258 0.000000 4.078487 3.217828 3.657819 5.691051 2.728157 3.988691 3.602921 2.176936 5.007535 4.733346 3.435124 1.096662 6.343878 5.025942 5.058887 5.876475 3.914679 2.179080 7.437962 6.349898 3.441282 6.366930 7.034219 7.445374 7.248679 5.064048 2.295516 4.660894 4.273747 4.348687 0.000000 3.521655 6.152424 4.632049 2.887939 4.176054 2.698799 4.719168 5.120232 2.179213 4.719720 5.174352 6.376029 1.095533 3.439500 5.930296 3.938290 6.437087 7.443080 2.175280 3.916464 7.472549 6.416072 4.634249 3.438806 5.859904 4.811870 4.720697 2.386660 4.533684 4.489480 6.669684 0.000000 3.870405 3.727673 3.058889 4.570856 2.735400 2.793374 3.089039 4.151980 2.188127 4.383329 5.291336 4.685232 3.444077 1.094883 5.632499 4.688955 6.567056 6.093624 3.921350 2.167662 6.912752 6.839098 6.084846 3.437663 7.036708 3.551612 2.122876 3.820590 2.481100 5.382138 4.238927 4.351124 0.000000 5.255257 0.993833 5.281125 6.696685 2.555329 4.041621 2.016946 2.490835 4.936373 2.829933 3.384133 2.577947 6.198180 4.991236 2.891004 4.209456 4.138332 3.509769 7.255930 6.252705 4.194535 4.275360 5.258839 7.282451 5.291112 6.612455 2.729371 4.450528 2.857711 3.927085 2.651525 6.519230 4.317637 0.000000 6.213826 2.568636 6.838851 7.461902 3.697215 4.760066 2.784796 3.412789 5.741427 2.179051 3.369094 4.011119 6.673308 6.187403 1.094987 3.434936 3.943858 4.503374 7.805082 7.389209 4.476182 2.171728 3.915971 8.123712 3.438750 8.154860 4.413077 4.636930 3.698557 3.479337 4.564845 6.709408 5.839674 2.283354 0.000000 4.947319 4.103979 5.747468 5.310997 3.401510 2.959701 2.750241 4.456582 2.860711 2.182791 4.571757 5.750003 3.049310 3.610400 3.435445 1.096874 5.906231 6.861859 3.884899 4.333029 6.931370 3.915441 2.173810 4.454160 3.440237 6.458555 4.167265 2.682706 2.522866 3.888883 6.060468 3.160330 4.088922 4.676661 4.345310 0.000000 5.167592 5.742540 6.517685 6.282271 4.757259 5.134435 5.364908 3.449547 6.600528 4.972355 2.173098 3.914113 7.238060 7.595395 4.516451 5.633720 1.095627 3.437667 8.646957 8.945735 2.179606 4.782376 5.848516 9.417078 5.453703 7.825248 5.567144 4.622801 6.400110 2.486988 5.010250 6.779357 7.456522 5.047376 4.429170 6.310178 0.000000 5.531717 5.017475 5.546919 7.131656 4.722402 5.846977 5.516054 3.454802 7.124596 6.199066 3.921097 2.177330 8.326539 7.395729 6.008472 7.408473 3.439190 1.095602 9.559117 8.759166 2.180438 7.056350 8.281363 9.755792 8.128024 6.941435 4.653864 6.186727 6.416645 5.016380 2.505550 8.409389 6.699635 4.117373 5.298948 7.842653 4.346947 0.000000 5.448964 7.641337 5.921178 4.520415 6.011145 4.681257 6.299884 7.239484 3.453150 6.463757 7.530448 8.382201 2.174759 3.922113 7.800699 5.536822 8.849396 9.590021 1.095445 3.440483 9.801256 8.288860 6.202660 2.179557 7.586895 5.549941 6.254535 4.716819 5.707052 6.900278 8.439790 2.502035 5.016680 8.228845 8.604218 4.497835 9.254002 10.479550 0.000000 5.680022 5.849243 4.797433 5.746640 5.103727 4.726537 5.173132 6.578819 3.450245 6.200827 7.598517 7.171338 3.916725 2.172739 7.554759 6.071687 8.932306 8.576059 3.439413 1.095724 9.371052 8.597471 7.327498 2.180347 8.505488 4.515171 4.610381 5.569468 4.242035 7.497583 6.679666 5.012180 2.489919 6.605324 7.923530 5.171455 9.748217 9.157105 4.347147 0.000000 5.969845 6.054603 6.734636 7.374610 5.476412 6.283781 6.202894 3.946416 7.752895 6.303387 3.444573 3.442904 8.688680 8.429199 5.800558 7.323413 2.182145 2.180832 10.060566 9.835682 1.095603 6.410648 7.815575 10.580756 7.402765 8.124666 5.884447 6.176958 7.259253 4.339707 4.347943 8.456659 7.990595 5.130417 5.254759 7.949811 2.513565 2.515374 10.822626 10.452368 0.000000 7.699718 4.934397 8.739493 8.668962 5.626783 6.228478 4.745906 5.305032 7.150037 3.447474 4.649319 6.123988 7.693642 7.871308 2.175405 3.914800 4.957105 6.359270 8.801113 8.951668 5.829715 1.095895 3.437191 9.379032 2.179401 9.980950 6.550429 5.692356 5.495909 4.295156 6.865893 7.449742 7.787979 4.767654 2.494173 5.011124 4.879592 7.218855 9.371873 9.619760 6.370448 0.000000 6.721020 5.883763 7.916765 6.906177 5.439123 4.991306 4.727798 6.031579 5.134263 3.451410 5.584054 7.382871 4.895805 6.060789 3.917212 2.175865 6.627069 8.202162 5.625340 6.658220 7.875049 3.437428 1.095927 6.467567 2.180427 8.652466 6.389671 4.255581 4.786549 4.634154 7.941520 4.525106 6.580262 6.278091 5.011627 2.497088 6.634845 9.250757 5.834098 7.518735 8.728858 4.346229 0.000000 6.305784 7.524300 5.997514 5.736864 6.365797 5.433800 6.478989 7.814593 3.943479 7.064225 8.504726 8.706130 3.440734 3.443256 8.476521 6.430414 9.882543 10.061225 2.180894 2.182693 10.594971 9.226106 7.388523 1.095755 8.751289 5.435219 6.220077 5.915896 5.595215 8.109681 8.451870 4.344744 4.340114 8.267513 9.109174 5.349232 10.505227 10.797709 2.513698 2.513266 11.671604 10.315148 7.215125 0.000000 7.918446 6.208389 9.195018 8.442693 6.306585 6.328831 5.475082 6.374569 6.927062 3.944970 5.621130 7.541260 7.003079 7.836013 3.445442 3.444404 6.228530 8.004410 7.936149 8.674458 7.419490 2.182277 2.182544 8.723617 1.095775 10.200187 7.333812 5.549217 5.916215 4.813722 8.274070 6.581595 8.093016 6.324688 4.343331 4.345332 6.000476 9.001097 8.244443 9.471384 8.057659 2.514676 2.515719 9.548919 0.000000 2.682518 6.970222 2.134014 2.169969 4.772212 3.843667 6.067345 5.479232 3.512749 6.975901 6.168428 5.955499 3.787009 3.700529 8.133145 6.970179 7.153556 6.978115 4.226179 4.151391 7.523508 9.114604 8.091419 4.400031 9.098531 1.113548 4.448776 4.502357 5.922420 6.206963 5.771792 4.172013 4.029583 7.135915 8.433404 6.307982 7.843460 7.548817 4.866640 4.758417 8.432116 10.041644 8.338585 5.140656 10.012465 0.000000 3.572362 6.357693 2.099885 3.658559 4.622357 4.107483 5.697105 5.566578 3.538093 6.881903 6.584121 5.844858 4.203497 3.014140 8.085183 7.043035 7.647856 7.027896 4.425657 3.319849 7.850060 9.228182 8.328460 4.037838 9.340056 1.104104 3.950574 5.052393 5.361310 6.754963 5.359805 4.945072 3.027139 6.649156 8.273523 6.349545 8.496430 7.476156 5.280813 3.566966 8.814445 10.162413 8.670435 4.702500 10.339766 1.798469 0.000000 3.512711 7.233968 2.103959 3.635349 5.301089 4.847343 6.660541 5.800550 4.739627 7.802414 6.702709 5.840440 5.360070 4.574624 8.849998 8.081015 7.507042 6.755571 5.799317 5.085477 7.537760 9.979635 9.302487 5.680158 10.186367 1.104937 4.675083 5.670118 6.584956 7.019604 5.421541 5.831253 4.484571 7.289609 8.937707 7.525596 8.322222 7.075852 6.537978 5.387747 8.367141 10.828344 9.697662 6.356628 11.162330 1.809413 1.822657 0.000000 C22H22O3S 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 0 0 0 0 344.29859999999974 AuxInfo=1/0/N:26,21,25,24,17,18,22,23,19,20,11,12,15,16,13,14,8,10,9,5,7,6,2,4,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.3/rA:48S3OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1s5;s2s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17s18;s15;s16;s19s20;s22s23;s3;s5;s6;s7;s11;s12;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2428827 0.1725878 0.1254867 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= 20910 NPrTT= 105722 LenC2= 18380 LenP2D= 56737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.36D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 297 298 298 298 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1473.05998641979 -1472.60594956074 0.454036859051 -1472.36205541154 0.243894149201 -1472.94599409079 -0.583938679252 -1473.58153270307 -0.635538612285 -1473.64674989919 -0.065217196116 -1473.68163207512 -0.034882175930 -1473.68705651250 -0.005424437376 -1473.68833777654 -0.001281264044 -1473.68839031515 -0.000052538612 -1473.68839531504 -0.000004999891 -1473.68832713357 0.000068181471 -1473.68833787377 -0.000010740202 -1473.68832930790 0.000008565876 -1473.68833809620 -0.000008788306 -1473.68833901237 -0.000000916170 -1473.68833902196 -0.000000009584 -1473.68833902297 -0.000000001016 -1473.68833902314 -0.000000000170 -1473.68833902319 -0.000000000044 -1473.68833902321 -0.000000000024 -1473.68833902 21 1.467057678541e+03 -8.479558925021e+03 3.024404603150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314938 IEndB= 314938 NGot= 402653184 MDV= 402452543 LenX= 402452543 LenY= 402354758 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652388 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= 790000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 5.68D+02 1.08D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 3.55D+02 3.77D+00. 144 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 1.31D+00 1.51D-01. 144 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 6.40D-04 2.42D-03. 107 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.05D-07 2.63D-05. 10 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.13D-11 2.25D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 3.19D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 696 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.266 -33.306 269.522 -21.923 -26.415 220.189 539.952 -89.270 496.649 -38.913 -93.179 560.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12553.300S 2018-04-14T14:43:58.000+02:00 -88.20371 -18.77872 -18.76659 -18.76315 -9.96491 -9.94878 -9.93106 -9.92917 -9.92709 -9.92648 -9.91848 -9.91808 -9.91769 -9.91742 -9.91730 -9.91676 -9.91501 -9.91395 -9.91357 -9.91323 -9.91263 -9.91043 -9.90990 -9.90959 -9.90821 -9.90796 -7.79842 -5.81961 -5.81691 -5.81156 -0.93539 -0.93127 -0.88434 -0.79829 -0.78729 -0.78007 -0.75028 -0.70466 -0.69420 -0.68624 -0.68274 -0.67739 -0.66268 -0.64686 -0.61093 -0.58700 -0.57193 -0.55930 -0.55531 -0.54870 -0.53995 -0.53204 -0.51320 -0.47962 -0.47105 -0.46745 -0.44477 -0.43548 -0.42750 -0.42559 -0.41833 -0.41367 -0.41232 -0.39902 -0.39759 -0.39135 -0.38870 -0.38345 -0.38005 -0.37803 -0.37619 -0.37220 -0.36690 -0.35810 -0.34190 -0.33706 -0.33072 -0.32808 -0.32441 -0.31839 -0.31317 -0.30889 -0.30603 -0.30162 -0.29833 -0.29130 -0.28327 -0.24963 -0.24105 -0.24043 -0.23822 -0.23325 -0.23124 -0.22669 -0.22173 -0.21999 -0.19820 -0.09542 -0.07468 -0.05601 -0.05261 -0.04544 -0.04036 -0.03904 -0.01440 -0.00804 0.04973 0.07124 0.07373 0.08221 0.08339 0.08825 0.09337 0.09823 0.10173 0.11524 0.12093 0.12308 0.12571 0.12748 0.12947 0.13249 0.13489 0.13644 0.14128 0.14537 0.15247 0.16437 0.16680 0.17009 0.17635 0.17832 0.18377 0.18878 0.19052 0.19682 0.20137 0.21162 0.21613 0.22472 0.22528 0.23240 0.23669 0.24582 0.25053 0.25419 0.26234 0.26521 0.26866 0.27611 0.28098 0.28958 0.29180 0.29944 0.30407 0.31012 0.31860 0.32116 0.32439 0.32683 0.32861 0.34074 0.34388 0.34625 0.35066 0.35484 0.36048 0.36435 0.36694 0.36948 0.37165 0.37562 0.37652 0.38703 0.39141 0.39395 0.39535 0.40193 0.40713 0.40939 0.41225 0.41701 0.42353 0.42773 0.42902 0.43690 0.44308 0.44938 0.45304 0.46097 0.47317 0.47904 0.48368 0.48895 0.49388 0.50339 0.51226 0.51752 0.53436 0.53486 0.54197 0.55214 0.57231 0.58608 0.59060 0.59177 0.59554 0.61142 0.61480 0.61539 0.62320 0.63106 0.63405 0.64554 0.65112 0.66073 0.66477 0.66728 0.67936 0.70039 0.70955 0.71717 0.72654 0.73467 0.74306 0.75061 0.77438 0.78042 0.79786 0.80961 0.82702 0.84476 0.85608 0.87451 0.89783 0.90198 0.90842 0.91095 0.91583 0.92279 0.92885 0.93914 0.94411 0.96238 0.97172 0.97968 0.99276 1.00206 1.02015 1.02807 1.03841 1.04736 1.05929 1.06993 1.09067 1.09710 1.09979 1.10655 1.12145 1.13355 1.14330 1.15164 1.17357 1.18945 1.19240 1.21157 1.22518 1.26986 1.27742 1.30965 1.33170 1.35137 1.36613 1.36818 1.40499 1.45384 1.49443 1.52219 1.53018 1.53368 1.65684 1.75970 5.09889 5.11064 5.17643 7.39590 22.29310 22.33421 22.38620 22.50988 22.52573 22.53955 22.54854 22.55192 22.55595 22.56218 22.61434 22.62848 22.65064 22.66852 22.67197 22.68239 22.69214 22.72181 22.72462 22.77339 22.77936 22.78617 41.40024 41.48483 41.53686 191.62555 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 45 46 47 48 S 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 H H H H H H H H H H H H H H H H H H H H H H 0.781572 -0.420216 -0.425036 -0.575676 -0.230733 -0.750318 -0.318429 0.413351 0.593558 0.476921 -0.348261 -0.464875 -0.368541 -0.394838 -0.392135 -0.404962 -0.253136 -0.227799 -0.242042 -0.264713 -0.240312 -0.236513 -0.243892 -0.236488 -0.245659 -0.509567 0.286978 0.323359 0.278677 0.247856 0.262102 0.245306 0.252506 0.350256 0.230553 0.254061 0.231552 0.231754 0.230082 0.231354 0.232917 0.226432 0.229043 0.231528 0.229372 0.266471 0.232088 0.224491 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 S 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 0.781572 -0.069960 -0.425036 -0.575676 0.056245 -0.426958 -0.039751 0.413351 0.593558 0.476921 -0.100404 -0.202773 -0.123235 -0.142332 -0.161582 -0.150901 -0.021584 0.003954 -0.011960 -0.033359 -0.007395 -0.010081 -0.014849 -0.004960 -0.016287 0.213483 0.00000 4.80485569e-01 1.26147698e-01 -1.70760661e-01 3.02265944e+02 -3.33062668e+01 2.69522369e+02 -2.19229686e+01 -2.64154850e+01 2.20188680e+02 -5.6025 -0.0017 -0.0012 0.0008 9.3639 12.0765 23.4393 30.3548 33.2546 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 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|A|A|A|A|A|A|A|A|A|A|A|A 23.2203 30.2368 33.1466 39.8461 50.1498 63.3103 67.3455 73.6523 77.6656 93.6587 109.7770 115.0470 154.5013 161.5308 190.2499 202.8268 210.2405 219.0546 223.7726 238.7782 267.8701 281.5402 335.5048 371.5952 376.4807 402.6963 405.6406 409.0560 426.8660 441.3510 454.0089 458.7271 495.8238 527.3344 542.3699 574.9768 608.4241 613.0860 615.7270 619.4724 621.9327 674.4764 700.5706 706.1223 711.9690 738.3772 765.3581 774.1853 783.1679 832.1667 849.1633 854.7746 861.5800 872.3903 874.9547 916.6438 924.3158 924.6576 934.8592 963.1042 976.3809 977.5474 979.9251 984.8631 989.4541 989.8189 991.9001 996.5637 997.9100 1001.4545 1026.4780 1029.1675 1031.4177 1065.7851 1081.9879 1085.5514 1087.9893 1103.9575 1124.2440 1132.0200 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