Gaussian 09 GINC-KIMIK2030 CBGUSER 000192093 EM64L-G09RevD.01 19-Oct-2017 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 306.2324999999998 0 1 AuxInfo=1/0/N:21,22,14,15,19,20,12,11,13,9,16,18,10,17,8,7,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.3,12.3,18.1,20.1,21.1/rA:45SO1OO1O1NNNCCCCC3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s1;s6s10;s7s9;s2s6s12;s10;s10;s3s4s11;s8;s5s7s17;s17;s17;s19;s20;s9;s11;s12;s14;s14;s14;s15;s15;s15;s7;s19;s19;s20;s20;s3;s8;s8;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5908.inp" -scrdir="/scratch/" chk=000192093.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192093 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 9 10 13 16 37 16 18 9 11 13 12 18 32 17 38 39 12 23 11 14 15 16 24 13 25 26 27 28 29 30 31 18 19 20 21 33 34 22 35 36 40 41 42 43 44 45 1.8233 1.868 1.1868 1.3772 0.9951 1.2025 1.2189 1.4966 1.4681 1.461 1.4463 1.4046 1.0188 1.4837 1.019 1.019 1.5595 1.1054 1.5611 1.5123 1.517 1.5293 1.1305 1.5733 1.1243 1.0998 1.103 1.0999 1.0997 1.0984 1.1004 1.5606 1.5499 1.5496 1.5239 1.1128 1.1063 1.5241 1.1127 1.1067 1.0977 1.0971 1.0973 1.0967 1.0975 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 9 16 9 9 11 12 12 18 17 17 38 1 1 1 6 6 12 1 1 1 11 11 14 6 6 6 10 10 16 7 7 7 9 9 13 2 2 6 10 10 10 26 26 27 10 10 10 29 29 30 3 3 4 8 8 8 18 18 19 5 5 7 17 17 17 21 21 33 17 17 17 22 22 35 19 19 19 40 40 41 20 20 20 43 43 44 1 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 37 11 13 13 18 32 32 38 39 39 6 12 23 12 23 23 11 14 15 14 15 15 10 16 24 16 24 24 9 13 25 13 25 25 6 12 12 26 27 28 27 28 28 29 30 31 30 31 31 4 11 11 18 19 20 19 20 20 7 17 17 21 33 34 33 34 34 22 35 36 35 36 36 40 41 42 41 42 42 43 44 45 44 45 45 96.4558 113.0626 115.5185 93.0512 124.7193 120.3346 117.7781 121.7437 111.0306 111.0469 106.7271 105.551 115.3107 111.8676 89.1954 115.0342 117.385 105.0389 106.7925 107.278 113.9127 110.6112 112.6208 109.8279 106.5089 109.3744 112.3058 110.4812 108.2273 117.7574 114.3234 110.7434 86.4912 113.5068 112.0628 130.8698 139.1697 89.9562 111.7272 112.887 112.0795 107.3046 106.502 105.9164 112.0471 113.0192 111.4762 106.8273 106.2113 106.8411 120.5619 107.7333 131.7018 109.6294 108.7293 108.7751 109.8408 109.6885 110.155 120.4042 122.5021 117.0915 113.9785 107.8234 109.9407 109.3668 109.6884 105.6964 113.9697 107.8407 109.9611 109.3487 109.6391 105.7399 112.5897 112.1072 110.8726 107.268 106.8996 106.772 112.483 110.7839 112.0397 106.9708 107.4412 106.8103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 37 37 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 18 18 18 32 32 32 12 12 32 32 38 38 38 39 39 39 1 1 1 6 6 6 23 23 23 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 6 6 10 10 24 24 7 7 9 9 25 25 8 8 19 19 20 20 8 8 8 18 18 18 20 20 20 8 8 8 18 18 18 19 19 19 17 17 17 33 33 33 34 34 34 17 17 17 35 35 35 36 36 36 1 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 9 9 9 10 10 10 16 16 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 18 18 18 18 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 6 12 23 11 14 15 4 11 1 12 23 1 12 23 10 16 24 10 16 24 2 12 2 12 9 13 25 9 13 25 5 17 5 17 18 19 20 18 19 20 7 13 25 7 13 25 7 13 25 6 16 24 6 16 24 6 16 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 3 4 3 4 2 6 2 6 2 6 5 7 5 7 5 7 21 33 34 21 33 34 21 33 34 22 35 36 22 35 36 22 35 36 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 7.7246 104.3562 -118.0769 8.1331 129.4315 -109.5968 -2.6317 177.9244 -23.9352 -140.0332 99.8907 107.1718 -8.9262 -129.0024 31.4731 -90.3761 152.8774 -82.2643 155.8866 39.1401 -171.8051 8.8462 -47.6246 133.0267 137.7861 -122.8913 4.8414 -37.934 61.3885 -170.8788 0.3105 179.7735 175.8574 -4.6795 60.0454 -60.0489 179.982 -58.5319 -178.6262 61.4048 17.1578 -98.5672 148.8688 124.0129 8.288 -104.276 -117.9958 126.2793 13.7152 -22.4453 95.8768 -143.1838 -138.9566 -20.6344 100.305 92.9983 -148.6796 -27.7402 -173.6406 -52.5905 66.9123 -58.1547 62.8954 -177.6018 68.8536 -170.0963 -50.5935 -56.463 64.295 -175.3453 -170.4985 -49.7405 70.6192 60.7554 -178.4867 -58.1269 -130.2231 50.4182 109.5129 -69.8458 -12.7143 167.927 53.2933 -127.46 172.2626 -8.4907 -73.7628 105.4838 0.6555 -178.7954 120.0695 -59.3814 -118.7215 61.8276 72.5948 -49.0222 -163.7904 -47.3683 -168.9853 76.2465 -168.2968 70.0862 -44.682 -71.6636 49.937 164.777 48.2363 169.8369 -75.3231 169.2559 -69.1434 45.6966 63.5917 -57.474 -176.6983 -175.6492 63.2851 -55.9392 -60.1595 178.7748 59.5505 -62.6852 177.6476 58.4796 176.5525 56.8853 -62.2827 61.0484 -58.6188 -177.7868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 16653 NPrTT= 83151 LenC2= 14497 LenP2D= 44880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.76D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00234 0.00246 0.00353 0.00404 0.00434 0.00479 0.00534 0.00582 0.00598 0.00701 0.00879 0.01235 0.01512 0.01661 0.01860 0.02008 0.03181 0.03329 0.03557 0.03694 0.03766 0.03912 0.03956 0.04323 0.04436 0.04769 0.04796 0.04841 0.05035 0.05218 0.05409 0.05463 0.05580 0.05609 0.05624 0.05637 0.05649 0.05771 0.05808 0.05841 0.06331 0.06481 0.07124 0.07267 0.07758 0.08668 0.08842 0.09008 0.09687 0.10960 0.12224 0.12454 0.12584 0.14741 0.15516 0.15742 0.15840 0.15949 0.15969 0.15996 0.15999 0.16000 0.16002 0.16003 0.16009 0.16026 0.16048 0.16050 0.16246 0.16261 0.16409 0.16735 0.17748 0.19214 0.20556 0.20895 0.21976 0.22132 0.22317 0.23198 0.24304 0.24822 0.25105 0.25228 0.25514 0.26124 0.26792 0.27308 0.27677 0.28110 0.29019 0.30008 0.30246 0.30287 0.30716 0.30903 0.31261 0.31457 0.32316 0.32356 0.32975 0.33045 0.33072 0.33337 0.33467 0.33692 0.33722 0.33739 0.33788 0.33895 0.33961 0.33984 0.33997 0.34011 0.34080 0.34216 0.34360 0.34724 0.38720 0.44504 0.44521 0.44727 0.45489 0.48152 0.48701 0.86324 1.00452 1.07705 RFO step: Lambda=-9.11152145D-08. 1 2 3 0.00192894 0.00000183 0.00000000 0.00000121 0.00000004 0.00000004 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 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 A86 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 3.61846 3.70338 2.34607 2.64220 1.88272 2.35664 2.39446 2.80074 2.76010 2.70048 2.72116 2.63227 1.93401 2.78943 1.94278 1.94385 2.97999 2.07213 3.01767 2.91114 2.91779 2.88661 2.08453 2.98730 2.08676 2.09003 2.08435 2.08597 2.08523 2.08533 2.09272 2.96515 2.95073 2.95603 2.91914 2.09136 2.09517 2.91462 2.09040 2.09644 2.08854 2.08928 2.08833 2.08960 2.08806 2.08764 1.62385 1.91603 2.05689 1.64416 2.25962 2.13552 2.04805 2.09905 1.94829 1.94415 1.89166 1.82431 2.04163 1.89971 1.54986 2.03182 2.08058 1.83232 1.88257 1.89799 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0.00012 -0.00033 -0.00043 -0.00038 -0.00048 -0.00022 -0.00031 -0.00127 -0.00032 -0.00115 -0.00021 -0.00119 -0.00025 -0.00044 -0.00006 -0.00040 -0.00002 -0.00042 -0.00004 0.00207 0.00197 0.00203 0.00206 0.00197 0.00202 0.00218 0.00209 0.00214 0.00008 -0.00004 0.00000 -0.00001 -0.00013 -0.00008 0.00001 -0.00011 -0.00007 0.00132 0.00140 0.00139 0.00137 0.00145 0.00144 0.00134 0.00143 0.00141 0.00011 0.00008 0.00010 0.00019 0.00016 0.00019 0.00013 0.00010 0.00013 3.61858 3.70351 2.34602 2.64206 1.88269 2.35663 2.39440 2.80071 2.76003 2.70051 2.72108 2.63234 1.93399 2.78941 1.94279 1.94387 2.98008 2.07213 3.01758 2.91104 2.91775 2.88673 2.08454 2.98733 2.08676 2.09004 2.08438 2.08599 2.08523 2.08536 2.09274 2.96517 2.95086 2.95600 2.91909 2.09137 2.09517 2.91461 2.09040 2.09644 2.08856 2.08928 2.08835 2.08959 2.08806 2.08765 1.62378 1.91617 2.05684 1.64418 2.25983 2.13558 2.04814 2.09889 1.94836 1.94429 1.89167 1.82426 2.04155 1.89984 1.54983 2.03181 2.08058 1.83241 1.88261 1.89802 1.99189 1.90777 1.94563 1.87104 1.92428 1.90895 1.96605 1.89479 1.89794 2.06758 2.05391 1.88215 1.48311 1.98877 1.96746 2.30202 2.39931 1.58059 1.92219 1.94969 1.92205 1.90160 1.88424 1.88245 1.92796 1.95279 1.92037 1.88784 1.88680 1.88626 2.14699 1.92540 2.21070 1.93092 1.89655 1.90056 1.93140 1.90044 1.90356 2.11945 2.13872 2.02481 2.01666 1.85421 1.90685 1.91829 1.90414 1.85683 2.00099 1.85638 1.90925 1.91104 1.91034 1.87103 1.95131 1.95738 1.92337 1.88379 1.87872 1.86543 1.95235 1.92709 1.93965 1.87996 1.88850 1.87338 0.16498 1.84351 -2.01725 0.17837 2.30883 -1.86182 0.01025 -3.11760 -0.54757 -2.59997 1.54842 1.88630 -0.16610 -2.30090 0.71056 -1.43528 2.76177 -1.43377 2.70357 0.61744 -2.92790 0.16566 -0.62640 2.46716 2.40866 -2.13097 0.11769 -0.69668 1.04687 -2.98765 -0.01031 -3.13092 3.09400 -0.02660 1.28682 -0.83686 -2.90835 -0.83063 -2.95431 1.25738 0.37986 -1.69477 2.62206 2.22483 0.15020 -1.81615 -1.96621 2.24234 0.27599 -0.48488 1.63490 -2.54532 -2.54260 -0.42282 1.68014 1.54863 -2.61478 -0.51182 -3.08201 -0.96634 1.12505 -1.05325 1.06242 -3.12938 1.11862 -3.04890 -0.95751 -0.96414 1.14012 -3.04599 -2.95555 -0.85130 1.24578 1.10924 -3.06969 -0.97261 -2.56359 0.59237 1.63036 -1.49686 -0.47079 2.68517 0.84524 -2.24345 2.93290 -0.15579 -1.36256 1.83193 0.10588 -3.05696 2.20890 -0.95393 -1.98221 1.13814 1.18400 -0.94815 -2.94471 -0.93939 -3.07153 1.21509 -3.02959 1.12145 -0.87511 -1.04954 1.06507 3.08049 1.05731 -3.11127 -1.09585 -3.11663 -1.00203 1.01339 1.04919 -1.06949 3.13783 -3.13642 1.02808 -1.04778 -1.10671 3.05779 0.98193 -1.02905 -3.12244 1.08387 -3.11337 1.07642 -1.00046 1.12353 -0.96987 -3.04674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.008195 0.001929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.584735e-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 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 9 10 13 16 37 16 18 9 11 13 12 18 32 17 38 39 12 23 11 14 15 16 24 13 25 26 27 28 29 30 31 18 19 20 21 33 34 22 35 36 40 41 42 43 44 45 1.9148 1.9597 1.2415 1.3982 0.9963 1.2471 1.2671 1.4821 1.4606 1.429 1.44 1.3929 1.0234 1.4761 1.0281 1.0286 1.5769 1.0965 1.5969 1.5405 1.544 1.5275 1.1031 1.5808 1.1043 1.106 1.103 1.1038 1.1035 1.1035 1.1074 1.5691 1.5615 1.5643 1.5447 1.1067 1.1087 1.5424 1.1062 1.1094 1.1052 1.1056 1.1051 1.1058 1.105 1.1047 -DE/DX = 0.0|-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 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 A86 9 16 9 9 11 12 12 18 17 17 38 1 1 1 6 6 12 1 1 1 11 11 14 6 6 6 10 10 16 7 7 7 9 9 13 2 2 6 10 10 10 26 26 27 10 10 10 29 29 30 3 3 4 8 8 8 18 18 19 5 5 7 17 17 17 21 21 33 17 17 17 22 22 35 19 19 19 40 40 41 20 20 20 43 43 44 1 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 37 11 13 13 18 32 32 38 39 39 6 12 23 12 23 23 11 14 15 14 15 15 10 16 24 16 24 24 9 13 25 13 25 25 6 12 12 26 27 28 27 28 28 29 30 31 30 31 31 4 11 11 18 19 20 19 20 20 7 17 17 21 33 34 33 34 34 22 35 36 35 36 36 40 41 42 41 42 42 43 44 45 44 45 45 93.0399 109.7807 117.8509 94.2034 129.4666 122.3562 117.3448 120.2669 111.629 111.3914 108.384 104.5252 116.9768 108.8453 88.8003 116.4147 119.2087 104.9842 107.8635 108.7471 114.1358 109.312 111.4712 107.1979 110.2511 109.3673 112.6533 108.5635 108.7504 118.4586 117.6722 107.8453 84.9774 113.9491 112.7307 131.8922 137.4748 90.5628 110.1309 111.7096 110.1239 108.9548 107.9589 107.8583 110.4608 111.8872 110.0238 108.17 108.1079 108.0757 123.0058 110.3216 126.6672 110.6358 108.664 108.889 110.6563 108.8955 109.065 121.4318 122.5373 116.019 115.5444 106.2392 109.2554 109.9059 109.1012 106.3902 114.6523 106.3625 109.392 109.4984 109.4487 107.2003 111.8004 112.1505 110.2028 107.9374 107.6394 106.8796 111.859 110.4123 111.1398 107.7148 108.2013 107.3361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 37 37 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 18 18 18 32 32 32 12 12 32 32 38 38 38 39 39 39 1 1 1 6 6 6 23 23 23 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 6 6 10 10 24 24 7 7 9 9 25 25 8 8 19 19 20 20 8 8 8 18 18 18 20 20 20 8 8 8 18 18 18 19 19 19 17 17 17 33 33 33 34 34 34 17 17 17 35 35 35 36 36 1 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 9 9 9 10 10 10 16 16 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 18 18 18 18 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 6 12 23 11 14 15 4 11 1 12 23 1 12 23 10 16 24 10 16 24 2 12 2 12 9 13 25 9 13 25 5 17 5 17 18 19 20 18 19 20 7 13 25 7 13 25 7 13 25 6 16 24 6 16 24 6 16 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 3 4 3 4 2 6 2 6 2 6 5 7 5 7 5 7 21 33 34 21 33 34 21 33 34 22 35 36 22 35 36 22 35 36 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 9.4089 105.5865 -115.6216 10.2647 132.3375 -106.6314 0.584 -178.6231 -31.3399 -148.9391 88.7444 108.0955 -9.5038 -131.8203 40.7122 -82.2398 158.2312 -82.1368 154.9113 35.3822 -167.8184 9.4787 -35.9599 141.3372 138.116 -121.9922 6.8502 -39.8281 60.0636 -171.094 -0.6278 -179.4036 177.2579 -1.518 73.6823 -47.9909 -166.6745 -47.6296 -169.3028 72.0136 21.7386 -97.1197 150.2121 127.4523 8.594 -104.0742 -112.675 128.4667 15.7985 -27.8142 93.6388 -145.8575 -145.712 -24.259 96.2447 88.6946 -149.8524 -29.3487 -176.5784 -55.3594 64.4704 -60.3418 60.8773 -179.2929 64.1062 -174.6747 -54.8449 -55.2438 65.3256 -174.5223 -169.3389 -48.7695 71.3826 63.5454 -175.8852 -55.7331 -146.8642 33.9648 93.4346 -85.7364 -26.9618 153.8672 48.5014 -128.5216 168.1089 -8.9141 -78.0009 104.9761 6.0913 -175.1477 126.5837 -54.6553 -113.548 65.213 67.7198 -54.4379 -168.8354 -53.941 -176.0986 69.5038 -173.7075 64.1348 -50.2627 -60.1388 61.0261 176.4987 60.5797 -178.2554 -62.7828 -178.5706 -57.4057 58.0669 60.0388 -61.3577 179.7051 -179.7822 58.8213 -60.116 -63.4871 175.1165 56.1792 -58.9661 -178.9071 62.0951 -178.394 61.665 -57.3328 64.366 -55.575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2324999999998 AuxInfo=1/0/N:21,22,14,15,19,20,12,11,13,9,16,18,10,17,8,7,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.3,12.3,18.1,20.1,21.1/rA:45SO1OO1O1NNNCCCCC3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s1;s6s10;s7s9;s2s6s12;s10;s10;s3s4s11;s8;s5s7s17;s17;s17;s19;s20;s9;s11;s12;s14;s14;s14;s15;s15;s15;s7;s19;s19;s20;s20;s3;s8;s8;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.321375 0.000000 4.762982 4.950749 0.000000 3.732592 5.226387 2.242059 0.000000 5.079782 4.451102 8.298386 7.361778 0.000000 2.650929 2.410885 3.418272 2.952917 4.881627 0.000000 3.065838 3.244024 6.604490 5.859142 2.278470 3.303606 0.000000 6.500996 6.346152 10.376830 9.541201 2.739055 7.031485 3.780669 0.000000 1.823292 3.326253 4.507032 3.342513 4.119776 1.496622 2.573904 6.199325 0.000000 1.868007 4.016388 3.395707 3.245813 6.305221 2.479384 4.157971 7.784004 2.753135 0.000000 2.727638 3.201540 2.349151 2.496271 6.177979 1.468105 4.310153 8.080994 2.507654 1.561148 0.000000 2.861431 2.590335 5.559214 4.738353 2.758972 2.146257 1.446341 4.961076 1.559516 3.744449 3.434235 0.000000 3.314203 1.186847 4.595772 4.406490 3.954599 1.461000 2.538089 6.036938 2.146432 3.336414 2.594829 1.573345 0.000000 2.721929 5.470261 3.419932 3.226554 7.636697 3.720092 5.512290 9.043231 3.874334 1.512320 2.576490 5.101127 4.784376 0.000000 2.733844 3.896675 4.343663 4.679637 6.414841 3.294365 4.168445 7.498062 3.675503 1.516965 2.530948 4.148377 3.567370 2.520533 0.000000 3.560394 4.426140 1.377229 1.202473 7.194937 2.402090 5.519164 9.289721 3.238735 2.566751 1.529287 4.455468 3.779592 2.799970 3.822165 0.000000 5.138264 5.288577 9.086490 8.327604 2.442451 5.828800 2.530784 1.483654 5.019031 6.357925 6.757392 3.880193 4.907310 7.609227 6.034023 8.015482 0.000000 4.338026 4.164501 7.932175 7.097743 1.218906 4.557584 1.404561 2.488463 3.762764 5.555779 5.674866 2.473193 3.643312 6.882001 5.501387 6.834790 1.560626 0.000000 5.522138 5.053493 9.102944 8.713518 3.492899 6.046464 3.043812 2.465758 5.558142 6.351020 6.786278 4.393304 4.972167 7.651245 5.675306 8.197408 1.549852 2.545481 0.000000 4.808364 6.156763 9.254672 8.306056 3.481660 6.182525 3.062837 2.466293 5.141046 6.235721 6.934249 4.409054 5.573580 7.266862 5.995212 8.106139 1.549643 2.542933 2.541360 0.000000 6.122168 4.441787 9.010303 8.856589 3.542616 5.984392 3.403416 3.121152 5.805713 6.681384 6.806272 4.440830 4.678907 8.104651 5.966932 8.236387 2.577607 2.934076 1.523921 3.915209 0.000000 4.780361 6.697448 9.338890 8.052195 3.525609 6.279001 3.454021 3.112056 4.993410 6.481442 7.122336 4.490267 5.905869 7.380658 6.587318 8.075065 2.577444 2.938273 3.917021 1.524090 5.120683 0.000000 2.459233 4.193325 4.739541 3.117001 4.465817 2.205006 3.361154 6.692705 1.105442 3.502660 3.155643 2.289109 3.023472 4.334419 4.635454 3.403308 5.646027 4.330817 6.390383 5.681455 6.670831 5.242663 0.000000 3.660029 2.950721 2.329533 3.322992 6.647265 2.129475 4.802132 8.477229 3.422776 2.224951 1.130540 4.004241 2.783868 3.187531 2.584486 2.167582 7.160291 6.133580 6.965479 7.486735 6.797174 7.855238 4.156080 0.000000 3.802521 3.099881 6.166011 5.196763 2.313246 2.830442 2.123201 4.907184 2.257205 4.759291 4.258068 1.124342 2.251332 6.055459 5.252861 5.065387 4.113842 2.560772 4.835705 4.793309 4.747928 4.675814 2.528362 4.816542 0.000000 3.731117 5.784112 3.005217 3.469016 8.464089 4.211299 6.330613 9.915016 4.677051 2.174441 2.838308 5.845803 5.269458 1.099828 2.870029 2.859757 8.469672 7.725366 8.381798 8.217138 8.713570 8.414506 5.149231 3.119915 6.790974 0.000000 2.859735 5.939365 3.410127 2.617368 7.789526 3.859226 5.819410 9.359024 3.832068 2.191198 2.893775 5.256781 5.113437 1.103042 3.488758 2.616944 7.980387 7.146813 8.216682 7.579447 8.703435 7.471581 4.005158 3.715317 6.084982 1.774270 0.000000 2.980921 6.164129 4.493251 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6.670035 7.827006 7.926131 5.232592 5.607861 9.273771 7.163605 9.298580 2.931401 3.455185 2.212789 4.377516 1.105597 5.491625 7.474364 7.981522 5.374659 9.868507 9.840893 9.374049 7.187927 6.177998 7.897561 4.372351 2.548765 3.112383 4.518800 4.832369 11.151116 2.137150 3.693070 1.787871 0.000000 6.633349 4.898667 9.603355 9.371976 4.851421 6.556885 4.276247 4.087644 6.522035 7.023622 7.305419 5.295660 5.329203 8.401918 6.079574 8.784635 3.569454 4.079610 2.187815 4.730852 1.105099 6.114101 7.484186 7.227707 5.764615 8.892479 9.122967 8.417733 6.013848 5.119275 6.695729 4.091204 2.527379 2.490800 4.812214 4.814463 10.545253 3.662377 5.013001 1.784081 1.775701 0.000000 4.794505 6.486766 9.061430 7.401257 3.058537 5.879086 3.263578 3.422085 4.549661 6.625065 6.961273 4.048011 5.589276 7.623664 7.030193 7.706888 2.892061 2.751224 4.323770 2.207160 5.424048 1.105768 4.597995 7.761525 3.999014 8.638893 7.583663 7.651546 6.932499 6.646709 8.125625 3.569413 4.794164 4.478857 3.110889 2.572355 9.619828 4.315324 3.018919 5.395921 5.718707 6.371408 0.000000 5.437123 7.766225 10.056599 8.484604 4.638288 7.110153 4.474453 4.030959 5.759194 7.319735 7.983193 5.458124 6.901448 8.118744 7.612392 8.752875 3.563010 4.067414 4.733480 2.188276 6.119653 1.104955 5.859278 8.799298 5.624639 9.179331 8.113479 7.904473 7.258541 7.366986 8.716537 4.408026 4.849063 4.784606 2.531936 2.493715 10.618567 5.049258 3.832133 6.355194 6.447745 6.917839 1.785272 0.000000 6.344130 7.668369 10.732464 9.161324 3.756820 7.446746 4.439144 2.743490 6.208116 8.124484 8.541619 5.481874 6.949005 9.150946 8.307549 9.401485 2.904587 3.514930 4.310485 2.197331 5.471578 1.104730 6.352557 9.258108 5.393123 10.157775 9.202663 9.071256 8.088101 7.839112 9.397501 4.663595 4.399597 4.764520 2.514997 3.104654 11.336722 3.732433 2.281839 5.754979 5.510888 6.398988 1.790610 1.780118 0.000000 0.5178898 0.1361973 0.1323779 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 83151 LenC2= 14376 LenP2D= 44325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.89D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 264 264 264 264 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1408.55221975617 -1408.40751175377 0.144708002394 -1408.91028680748 -0.502775053703 -1408.94793051351 -0.037643706037 -1409.12024512401 -0.172314610499 -1409.12715402304 -0.006908899027 -1409.12803695685 -0.000882933810 -1409.12836608023 -0.000329123385 -1409.12837455468 -0.000008474441 -1409.12843720514 -0.000062650466 -1409.12843602406 0.000001181079 -1409.12843804093 -0.000002016869 -1409.12843820702 -0.000000166084 -1409.12843823974 -0.000000032729 -1409.12843824135 -0.000000001601 -1409.12843824152 -0.000000000176 -1409.12843824161 -0.000000000092 -1409.12843824158 0.000000000029 -1409.12843824 18 1.404380896662e+03 -7.617396356806e+03 2.648665025883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41240604e+00 1.11862532e+00 -8.27937231e-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 45 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017731230 0.036654142 0.008143722 0.006448859 -0.059225579 -0.059418992 -0.018538053 -0.014277923 -0.018555931 0.009375947 0.029488900 0.065908502 0.019410712 -0.041365607 0.049172386 0.007742568 -0.002128164 -0.009948265 0.007955271 -0.004752645 0.009481373 -0.003280022 0.005888648 -0.006451882 -0.003202653 -0.017432726 0.013183535 0.000494492 -0.004234714 -0.001505502 -0.010572956 -0.017210472 0.002458504 0.010584856 -0.010600315 0.001993807 -0.013894374 0.058371770 0.065313727 -0.017294940 0.012915126 0.001043691 0.000641025 -0.001834013 -0.017981870 -0.005102281 -0.022245383 -0.055101322 0.004653937 0.001358671 -0.001749904 -0.022615631 0.035547994 -0.043479599 0.004048313 0.006020929 -0.005399520 0.003552591 0.004530400 -0.006976025 -0.000877885 -0.007459170 -0.003872009 0.000412823 0.005356894 0.005874272 0.000718243 0.000835046 -0.005222835 0.004245369 0.010281171 0.012998680 0.000015474 0.008499051 -0.011437985 -0.003046164 -0.003030535 -0.003783287 0.001761083 -0.002452216 0.000672698 0.003534207 0.001218428 -0.002620264 0.001148922 0.003811349 0.001728011 0.002466536 -0.003682895 0.001964741 -0.004964181 -0.001758153 -0.001947115 -0.000579901 0.002955741 -0.001871616 -0.002156899 0.000165701 0.004419977 -0.002501506 0.000279915 0.000875712 -0.002126316 -0.004222878 0.000708869 -0.002278797 -0.000772863 0.000112895 0.002342727 0.002404369 0.002244416 0.001542022 -0.008723573 -0.002936701 0.001255769 0.003927298 0.008389366 -0.004115635 -0.000887557 0.002439505 0.004937308 -0.002586138 0.001695863 0.000155981 -0.000750753 -0.005254484 -0.004639906 -0.002725927 0.001788422 -0.000060547 0.005140456 0.000064888 0.004672381 -0.001291799 0.002837547 0.065908502 0.016863026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1409.15510086637 -1409.15514173145 -0.000040865083 -1409.15514111324 0.000000618210 -1409.15514203338 -0.000000920139 -1409.15514209042 -0.000000057041 -1409.15514211963 -0.000000029210 -1409.15514212022 -0.000000000587 -1409.15514212028 -0.000000000064 -1409.15514212032 -0.000000000038 -1409.15514212 9 1.403288363223e+03 -7.545534491824e+03 2.613421123485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.098437 -18.837824 -18.793897 -18.775603 -18.740269 -14.059065 -14.037540 -13.966973 -10.064579 -10.024784 -9.999772 -9.991230 -9.986241 -9.985218 -9.969940 -9.946379 -9.913698 -9.913408 -9.902460 -9.897528 -9.885326 -9.881904 -7.699143 -5.722193 -5.718231 -5.708279 -1.044285 -0.986541 -0.965154 -0.954173 -0.923416 -0.855972 -0.810417 -0.786869 -0.737332 -0.705635 -0.683118 -0.682292 -0.664135 -0.648318 -0.617801 -0.593739 -0.586912 -0.560106 -0.541801 -0.537799 -0.521013 -0.503140 -0.495230 -0.466881 -0.458259 -0.446305 -0.441175 -0.435424 -0.430778 -0.426512 -0.410731 -0.402567 -0.395762 -0.393404 -0.389365 -0.385522 -0.369040 -0.366751 -0.365499 -0.363845 -0.357573 -0.356201 -0.351774 -0.350372 -0.345019 -0.333935 -0.330252 -0.325515 -0.313179 -0.304591 -0.303138 -0.299499 -0.298278 -0.295521 -0.280952 -0.262102 -0.254639 -0.238976 -0.225205 -0.213769 -0.207740 -0.181008 -0.082802 -0.063993 -0.040730 -0.030968 -0.012216 0.014598 0.042760 0.062366 0.063441 0.067889 0.081697 0.091798 0.092752 0.100092 0.104836 0.107579 0.110461 0.110968 0.119817 0.125588 0.129773 0.135269 0.138254 0.141450 0.145128 0.147488 0.149821 0.158075 0.160439 0.166877 0.170082 0.174994 0.179490 0.185274 0.188085 0.194278 0.197013 0.201651 0.206883 0.209779 0.217558 0.219240 0.227255 0.236378 0.238903 0.240968 0.251394 0.256499 0.261609 0.266379 0.269771 0.274323 0.282701 0.288407 0.301185 0.303465 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1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74108 1.22729 0.97860 1.00751 1.07286 0.88383 1.79887 1.79610 1.79925 0.21139 0.21186 0.21104 0.69784 0.66196 0.70653 0.64744 0.56891 0.60713 1.13254 0.85912 0.98113 0.84426 1.29035 1.03843 1.04433 0.42254 0.27059 0.28852 1.13237 0.85934 0.95464 0.89347 0.99539 1.25423 1.19376 0.21144 0.50023 0.41886 1.13255 0.85912 0.98001 0.85041 1.30127 1.01554 1.05515 0.44334 0.35299 0.20982 1.13251 0.85918 0.97224 0.85731 1.29384 1.04489 1.04044 0.44402 0.32224 0.29064 1.15941 0.83071 0.84049 0.71810 0.96175 1.00539 1.06162 0.07437 0.17390 0.25491 1.15914 0.83113 0.82310 0.71496 0.95525 1.09257 1.07565 0.05874 0.34621 0.29486 1.15936 0.83099 0.83412 0.82653 1.00555 1.05994 0.99855 0.32613 0.32594 0.22975 1.17449 0.81399 0.72716 0.75096 0.83622 0.77384 0.93126 0.09782 0.05377 0.31735 1.17461 0.81392 0.72119 0.66455 0.80539 0.82261 0.85042 0.12413 0.05713 0.08509 1.17433 0.81399 0.73492 0.61321 0.81281 0.90213 0.89510 0.00670 0.11536 0.10897 1.17432 0.81405 0.73262 0.60449 0.85065 0.84737 0.90787 0.01249 0.07007 0.12749 1.17467 0.81391 0.79636 0.29212 0.84731 0.80312 0.79484 0.13867 0.12515 0.11087 1.17423 0.81428 0.72350 0.70440 0.87903 0.89625 0.94006 0.13754 0.17561 0.22762 1.17426 0.81424 0.72534 0.69432 0.92552 0.93290 0.84832 0.23290 0.22605 0.10054 1.17467 0.81382 0.81023 0.24001 0.83326 0.72172 0.86813 0.09334 0.17253 0.09627 1.17443 0.81390 0.72732 0.54818 0.79489 0.87212 0.87038 0.01232 0.00010 -0.01261 1.17461 0.81391 0.78886 0.32043 0.86475 0.78273 0.81079 0.10617 0.11249 0.09830 1.17431 0.81419 0.72371 0.63808 0.92590 0.87872 0.84750 0.21366 0.09394 0.11247 1.17432 0.81416 0.72581 0.62563 0.92276 0.84381 0.88116 0.18319 0.10141 0.10272 1.17423 0.81435 0.72124 0.70516 0.92446 0.86666 0.91919 0.21998 0.13592 0.21899 1.17423 0.81435 0.72172 0.70210 0.92467 0.91797 0.86782 0.23209 0.22514 0.14114 0.51144 0.15794 0.50535 0.19181 0.50212 0.18617 0.50684 0.26194 0.50899 0.23973 0.50839 0.25778 0.50844 0.25646 0.51004 0.23190 0.50813 0.26947 0.48864 0.19926 0.51049 0.25485 0.51565 0.31135 0.51115 0.26184 0.51476 0.31266 0.47048 0.14235 0.50251 0.23238 0.49934 0.21820 0.50933 0.24444 0.51222 0.28014 0.51027 0.27041 0.51100 0.25965 0.51069 0.27095 0.51058 0.26411 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 S O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.170503 -0.171822 -0.413752 -0.200190 -0.257316 -0.080663 -0.351607 -0.596855 -0.476867 -0.119035 -0.177521 -0.141416 0.102975 -0.672514 -0.674399 0.176014 0.198970 0.126978 -0.422469 -0.374977 -0.700173 -0.721219 0.330623 0.302839 0.311705 0.231215 0.251277 0.233829 0.235097 0.258061 0.222401 0.312096 0.234667 0.172995 0.227012 0.172583 0.387174 0.265109 0.282466 0.246232 0.207640 0.219316 0.229349 0.218361 0.225311 0.00000 -1.72219637e+00 1.19548992e+00 -9.60017326e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3774 3.0386 -2.4401 5.8608 -127.0448 -149.3056 -141.9153 -0.9875 -0.9320 -3.5036 12.3771 -9.8837 -2.4934 -0.9875 -0.9320 -3.5036 -213.2286 -54.3778 -44.0904 1.1248 -37.7261 -7.3408 6.5899 -19.5770 -6.4991 26.2200 -7725.9962 -1611.8801 -1386.8893 -161.9597 -8.7929 -22.0151 -90.2033 186.0194 -55.3907 -1639.8850 -1648.5965 -494.8770 -17.2377 38.2907 18.0659 0 -1409.1551421 9.211E-9 2.822E-5 9.202066,-7.3482631,-1.8538029,-0.73415,-0.6929556,-2.6048142 C01 [X(C14H23N3O4S1)] -1.7221964 1.1954899 -0.9600173 @ 0.000029068 0.000050431 -0.000011532 0.000006868 0.000063756 -0.000001139 0.000008712 0.000005633 -0.000015290 0.000019430 -0.000003770 -0.000024357 -0.000007225 0.000016688 -0.000067149 -0.000044488 0.000064937 -0.000023508 -0.000060174 -0.000002087 0.000002218 -0.000016988 0.000002900 0.000005669 -0.000027319 -0.000023216 0.000006544 -0.000029701 0.000054349 -0.000020678 0.000074286 -0.000059586 0.000004677 0.000021393 0.000029256 -0.000024973 -0.000011695 -0.000126875 0.000014009 0.000010351 -0.000019269 0.000007427 -0.000021097 -0.000004321 0.000012073 -0.000062731 0.000016620 0.000048278 0.000001170 0.000023592 -0.000049518 0.000048115 -0.000011752 0.000159817 0.000028384 -0.000023005 -0.000027702 -0.000031767 -0.000012126 0.000008927 -0.000025152 0.000025380 0.000005194 -0.000013683 -0.000004994 0.000009179 0.000001346 -0.000017654 0.000004906 -0.000016986 0.000015371 -0.000005863 0.000010105 -0.000016009 -0.000019432 -0.000000244 0.000002905 -0.000008929 -0.000001195 0.000001493 0.000006159 0.000003314 0.000011180 0.000002521 0.000009617 0.000003573 -0.000006269 0.000014538 0.000004433 -0.000005413 0.000001156 0.000003292 -0.000009067 0.000026314 -0.000020851 -0.000016049 0.000003736 0.000006779 -0.000001481 -0.000000965 0.000000929 0.000000207 0.000010115 -0.000006012 0.000014240 0.000010332 -0.000010893 0.000004265 -0.000002351 0.000000797 -0.000016841 0.000002674 -0.000015740 0.000004871 0.000014257 -0.000008018 0.000011831 -0.000006792 -0.000004125 0.000005423 -0.000002431 -0.000004564 0.000003215 0.000013066 0.000008951 -0.000009831 0.000005465 -0.000008090 0.000007419 0.000000850 -0.000004098 0.000005927 0.000008321 -0.000006189 0.000010026 306.2324999999998 AuxInfo=1/0/N:21,22,14,15,19,20,12,11,13,9,16,18,10,17,8,7,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.3,12.3,18.1,20.1,21.1/rA:45SO1OO1O1NNNCCCCC3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s1;s6s10;s7s9;s2s6s12;s10;s10;s3s4s11;s8;s5s7s17;s17;s17;s19;s20;s9;s11;s12;s14;s14;s14;s15;s15;s15;s7;s19;s19;s20;s20;s3;s8;s8;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000192093 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H23N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2324999999998 0 1 AuxInfo=1/0/N:21,22,14,15,19,20,12,11,13,9,16,18,10,17,8,7,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.3,12.3,18.1,20.1,21.1/rA:45SO1OO1O1NNNCCCCC3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s1;s6s10;s7s9;s2s6s12;s10;s10;s3s4s11;s8;s5s7s17;s17;s17;s19;s20;s9;s11;s12;s14;s14;s14;s15;s15;s15;s7;s19;s19;s20;s20;s3;s8;s8;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6829.inp" -scrdir="/scratch/" chk=000192093-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 000192093 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000348 0.000092 0.070242 0.025759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.123157e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2119.6698957830 274 632 274 88 88 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 45 45 45 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 0 306.2324999999998 AuxInfo=1/0/N:21,22,14,15,19,20,12,11,13,9,16,18,10,17,8,7,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.3,12.3,18.1,20.1,21.1/rA:45SO1OO1O1NNNCCCCC3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s1;s6s10;s7s9;s2s6s12;s10;s10;s3s4s11;s8;s5s7s17;s17;s17;s19;s20;s9;s11;s12;s14;s14;s14;s15;s15;s15;s7;s19;s19;s20;s20;s3;s8;s8;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.387976 0.000000 4.767835 5.261726 0.000000 3.782499 5.196314 2.325890 0.000000 5.298281 4.553949 8.518573 7.202022 0.000000 2.699372 2.439819 3.598543 2.884578 4.939079 0.000000 3.210775 3.305513 6.814334 5.773534 2.320911 3.325958 0.000000 6.633024 6.384016 10.581913 9.428394 2.791443 7.051420 3.770014 0.000000 1.914806 3.363096 4.570266 3.200622 4.204686 1.482090 2.593148 6.240477 0.000000 1.959743 4.005626 3.321083 3.359999 6.525625 2.462228 4.358095 7.980322 2.811597 0.000000 2.830000 3.254487 2.402444 2.482677 6.312834 1.460580 4.461611 8.220754 2.520411 1.596882 0.000000 2.982070 2.633056 5.719345 4.586289 2.827618 2.141373 1.439975 4.985393 1.576944 3.841611 3.490627 0.000000 3.373558 1.241488 4.808978 4.288080 4.042470 1.429035 2.585885 6.084521 2.132890 3.339964 2.613202 1.580810 0.000000 2.840055 5.491646 3.207185 3.520554 7.909451 3.772650 5.749195 9.289419 4.000353 1.540508 2.633438 5.249148 4.830407 0.000000 2.858252 3.771757 4.312802 4.790076 6.674892 3.228902 4.421595 7.759359 3.732991 1.544028 2.562203 4.241258 3.521512 2.549210 0.000000 3.627147 4.525064 1.398190 1.247080 7.263401 2.451763 5.612653 9.370375 3.233472 2.600456 1.527528 4.483233 3.811941 2.876624 3.864012 0.000000 5.230690 5.346373 9.282081 8.217626 2.491237 5.834426 2.513938 1.476102 5.019044 6.553583 6.904869 3.877041 4.955051 7.843094 6.325639 8.093912 0.000000 4.487700 4.222666 8.128171 6.962613 1.267094 4.572279 1.392940 2.504687 3.789596 5.748660 5.803077 2.482084 3.689731 7.120203 5.753333 6.900097 1.569091 0.000000 5.476630 5.110672 9.300257 8.610029 3.603356 6.019807 3.007279 2.468245 5.501545 6.438984 6.901961 4.369590 5.014158 7.748490 5.848259 8.261600 1.561460 2.574643 0.000000 4.907085 6.244635 9.417628 8.208932 3.492361 6.195099 3.069568 2.474029 5.125783 6.499776 7.116961 4.399143 5.631764 7.575525 6.419216 8.192495 1.564263 2.549254 2.545731 0.000000 6.193803 4.595389 9.370126 8.891077 3.779177 6.093479 3.488069 3.116087 5.900630 6.818787 7.015480 4.566322 4.850202 8.244553 6.094775 8.430533 2.627656 3.069789 1.544739 3.965379 0.000000 5.295633 7.012591 9.784367 8.253862 3.593331 6.602824 3.712672 3.029471 5.326103 7.105263 7.611119 4.759761 6.218802 8.083082 7.327666 8.467560 2.615043 3.082145 3.957871 1.542351 5.232571 0.000000 2.495050 4.259943 4.710508 2.858408 4.551915 2.201113 3.359011 6.738919 1.096524 3.506262 3.100145 2.318781 3.027575 4.410913 4.656742 3.312932 5.626005 4.348798 6.321309 5.604410 6.784642 5.506834 0.000000 3.738979 3.014252 2.444329 3.296662 6.792767 2.102064 4.977237 8.646356 3.417209 2.210972 1.103085 4.058056 2.811884 3.167900 2.570128 2.152535 7.354097 6.286298 7.158065 7.724911 7.066986 8.360697 4.086501 0.000000 3.910725 3.150689 6.296467 4.956904 2.341686 2.813907 2.065793 4.925311 2.262714 4.822440 4.259866 1.104263 2.251085 6.177334 5.309392 5.037533 4.084986 2.530462 4.822252 4.726936 4.911761 4.836231 2.575025 4.811617 0.000000 3.845328 5.760301 2.809744 3.846849 8.694932 4.249909 6.541376 10.128731 4.783984 2.183842 2.886257 5.960924 5.282864 1.105995 2.832229 2.985661 8.683966 7.931068 8.472446 8.523876 8.827120 9.102034 5.217299 3.076008 6.875231 0.000000 2.976081 5.991830 3.098712 2.920468 8.059535 3.931675 6.041546 9.600053 3.972893 2.201546 2.913396 5.414353 5.173102 1.102990 3.516456 2.640153 8.190959 7.374467 8.292604 7.835858 8.855578 8.137944 4.102456 3.657621 6.224000 1.797864 0.000000 3.040514 6.129993 4.288033 4.511883 8.235057 4.575060 6.000904 9.310783 4.587668 2.182146 3.583317 5.749759 5.484857 1.103850 2.757051 3.960930 7.843851 7.326407 7.679975 7.415810 8.318013 7.979883 5.037726 4.082883 6.735743 1.787335 1.783765 0.000000 2.979393 4.598812 5.211206 5.548442 6.936649 4.087448 4.626155 7.657216 4.274778 2.189246 3.527513 4.747241 4.307083 2.832266 1.103457 4.735665 6.199494 5.882832 5.641537 6.101310 6.091292 7.084096 5.176847 3.659509 5.849013 3.252202 3.815059 2.589967 0.000000 3.096659 2.853540 4.787988 5.118711 5.902924 2.948613 3.740335 6.993204 3.530839 2.207280 2.730072 3.630029 2.795901 3.518353 1.103510 4.220272 5.613184 5.008385 5.059333 5.942183 5.127470 6.936155 4.573489 2.610933 4.676946 3.820293 4.379102 3.798918 1.787397 0.000000 3.858593 4.199793 4.110895 5.120741 7.617201 3.844627 5.420891 8.734977 4.612040 2.186632 2.891635 5.137193 4.173464 2.764730 1.107418 4.031135 7.324676 6.739708 6.738460 7.486483 6.833321 8.427461 5.487450 2.531167 6.161781 2.595442 3.807935 3.036134 1.789859 1.789538 0.000000 2.775450 3.564409 6.730459 5.875573 3.234498 3.497539 1.023436 4.083336 2.810067 3.905479 4.353462 2.115383 2.916869 5.235278 3.786161 5.600171 2.650016 2.103515 2.781705 2.903536 3.492387 3.811771 3.690092 4.853743 2.979105 6.046222 5.642390 5.336368 3.803718 3.188614 4.830483 0.000000 6.305106 6.180415 10.284945 9.604680 4.460975 7.074176 4.038061 2.616772 6.502238 7.310478 7.897014 5.435139 6.105684 8.538110 6.648889 9.259683 2.151612 3.503646 1.106698 2.760007 2.185208 4.188711 7.293851 8.153571 5.871165 9.274733 9.102953 8.357275 6.302425 5.924293 7.519321 3.732550 0.000000 4.691723 4.770511 8.555901 7.992976 4.083435 5.480336 2.792323 3.417734 5.006947 5.553084 6.185364 4.109584 4.620033 6.799449 4.884004 7.572220 2.193001 2.885908 1.108717 2.692017 2.176323 4.172325 5.901704 6.443408 4.790738 7.511925 7.402719 6.667400 4.585955 4.180885 5.781491 2.213585 1.773839 0.000000 5.761384 7.083687 10.327542 9.210794 4.403306 7.174705 4.051554 2.679761 6.155754 7.285946 8.020422 5.431914 6.570711 8.302907 7.056759 9.144792 2.155347 3.487674 2.703631 1.106192 4.192316 2.177489 6.669235 8.580261 5.790107 9.236387 8.624979 8.030189 6.609109 6.595626 8.091635 3.762516 2.453342 2.924127 0.000000 3.980213 5.844235 8.595297 7.484763 3.915452 5.571739 2.776242 3.431256 4.513952 5.560712 6.333366 4.042976 5.168422 6.560125 5.487984 7.412489 2.197740 2.799134 2.757880 1.109390 4.184130 2.179229 5.062014 6.965459 4.596651 7.516851 6.851628 6.343169 5.101088 5.130171 6.565130 2.300828 3.114690 2.437225 1.783313 0.000000 5.424750 6.137613 0.996291 2.417118 9.188386 4.352838 7.576610 11.337551 5.193838 4.143077 3.278718 6.427935 5.625340 3.808975 5.239862 1.972402 10.057428 8.863663 10.164596 10.135152 10.271521 10.391531 5.146114 3.420233 6.915907 3.413416 3.456637 4.852575 6.084465 5.754235 5.046570 7.534537 11.152337 9.434420 11.068259 9.318540 0.000000 7.153170 6.245610 10.804613 9.778622 2.948117 7.247857 4.098997 1.028075 6.616462 8.322581 8.443372 5.219932 6.132325 9.708722 7.996800 9.645552 2.086751 2.842470 2.598892 3.381271 2.701650 4.029285 7.177835 8.755537 5.105094 10.475959 10.077433 9.789792 7.971989 7.130800 8.903951 4.480030 2.782159 3.665244 3.556681 4.232751 11.590500 0.000000 6.809559 6.705840 10.718475 9.375907 2.538606 7.168494 3.989312 1.028643 6.252376 8.274930 8.418713 5.038945 6.286968 9.561286 8.233335 9.447710 2.084371 2.637896 3.378971 2.791253 3.983353 2.792877 6.593564 8.924135 4.787761 10.438737 9.761147 9.637616 8.191448 7.502179 9.238391 4.468068 3.610982 4.234321 3.159268 3.792774 11.412678 1.667961 0.000000 5.707145 3.564881 8.510162 8.058118 3.339320 5.212095 2.953449 3.565464 5.169132 6.198206 6.192904 3.772543 3.891691 7.687295 5.564141 7.583996 2.915965 2.751989 2.208115 4.298913 1.105210 5.428996 6.063388 6.204079 4.090666 8.223699 8.268697 7.895281 5.749449 4.533327 6.272702 3.135809 3.116023 2.562017 4.769758 4.396284 9.402361 3.161805 4.247672 0.000000 7.120553 5.327307 10.269445 9.696842 3.866351 6.902154 4.195783 2.863693 6.670036 7.827007 7.926132 5.232592 5.607862 9.273771 7.163605 9.298581 2.931401 3.455186 2.212789 4.377517 1.105598 5.491625 7.474364 7.981523 5.374660 9.868507 9.840894 9.374049 7.187928 6.177999 7.897562 4.372351 2.548766 3.112383 4.518800 4.832369 11.151117 2.137150 3.693069 1.787871 0.000000 6.633348 4.898667 9.603354 9.371975 4.851420 6.556884 4.276247 4.087643 6.522035 7.023621 7.305419 5.295659 5.329203 8.401917 6.079573 8.784635 3.569454 4.079609 2.187814 4.730852 1.105099 6.114100 7.484185 7.227707 5.764615 8.892478 9.122966 8.417732 6.013847 5.119275 6.695729 4.091203 2.527379 2.490799 4.812213 4.814463 10.545253 3.662377 5.013000 1.784080 1.775701 0.000000 4.794506 6.486765 9.061430 7.401256 3.058537 5.879086 3.263578 3.422084 4.549661 6.625065 6.961273 4.048011 5.589276 7.623664 7.030192 7.706889 2.892061 2.751224 4.323770 2.207159 5.424047 1.105768 4.597995 7.761525 3.999014 8.638893 7.583663 7.651546 6.932499 6.646708 8.125625 3.569413 4.794164 4.478857 3.110889 2.572355 9.619828 4.315324 3.018918 5.395921 5.718707 6.371407 0.000000 5.437123 7.766225 10.056599 8.484604 4.638288 7.110153 4.474453 4.030959 5.759195 7.319735 7.983194 5.458125 6.901448 8.118744 7.612392 8.752875 3.563010 4.067414 4.733480 2.188276 6.119653 1.104955 5.859278 8.799298 5.624639 9.179331 8.113479 7.904474 7.258541 7.366986 8.716537 4.408026 4.849063 4.784606 2.531936 2.493715 10.618567 5.049258 3.832133 6.355194 6.447745 6.917838 1.785273 0.000000 6.344131 7.668370 10.732465 9.161324 3.756821 7.446746 4.439145 2.743490 6.208116 8.124485 8.541619 5.481874 6.949006 9.150946 8.307549 9.401486 2.904587 3.514930 4.310486 2.197331 5.471579 1.104730 6.352558 9.258109 5.393124 10.157774 9.202663 9.071256 8.088102 7.839112 9.397501 4.663595 4.399598 4.764521 2.514997 3.104655 11.336722 3.732434 2.281840 5.754979 5.510888 6.398988 1.790610 1.780117 0.000000 C14H23N3O4S 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 0 306.2324999999998 AuxInfo=1/0/N:21,22,14,15,19,20,12,11,13,9,16,18,10,17,8,7,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.3,12.3,18.1,20.1,21.1/rA:45SO1OO1O1NNNCCCCC3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s1;s6s10;s7s9;s2s6s12;s10;s10;s3s4s11;s8;s5s7s17;s17;s17;s19;s20;s9;s11;s12;s14;s14;s14;s15;s15;s15;s7;s19;s19;s20;s20;s3;s8;s8;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5178898 0.1361973 0.1323780 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= 16653 NPrTT= 83151 LenC2= 14376 LenP2D= 44325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.89D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 264 264 264 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1408.57247275110 -1407.76963509227 0.802837658830 -1408.76309547957 -0.993460387299 -1408.99305936675 -0.229963887180 -1409.11081539047 -0.117756023730 -1409.15075284691 -0.039937456435 -1409.15353732892 -0.002784482011 -1409.15457402767 -0.001036698746 -1409.15474408764 -0.000170059975 -1409.15475047469 -0.000006387053 -1409.15493207295 -0.000181598257 -1409.15492545458 0.000006618369 -1409.15493396789 -0.000008513307 -1409.15493396082 0.000000007069 -1409.15493404849 -0.000000087673 -1409.15493405391 -0.000000005419 -1409.15493405554 -0.000000001626 -1409.15493405557 -0.000000000033 -1409.15493405551 0.000000000060 -1409.15493406 19 1.403289291524e+03 -7.545536266792e+03 2.613422145430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133189. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 2.80D+02 5.56D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.42D+02 2.17D+00. 135 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 4.42D-01 1.14D-01. 135 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 2.18D-04 1.10D-03. 84 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 2.20D-08 1.30D-05. 8 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.30D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 9.00D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 634 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.201 0.994 179.752 -12.074 4.536 174.349 369.863 -4.092 339.598 -37.861 15.154 331.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5005.300S 2017-10-19T11:28:47.000+02:00 -88.09842 -18.83782 -18.79389 -18.77559 -18.74026 -14.05905 -14.03753 -13.96697 -10.06457 -10.02476 -9.99975 -9.99122 -9.98622 -9.98520 -9.96993 -9.94636 -9.91369 -9.91341 -9.90246 -9.89752 -9.88533 -9.88191 -7.69913 -5.72218 -5.71821 -5.70826 -1.04428 -0.98653 -0.96515 -0.95417 -0.92341 -0.85597 -0.81041 -0.78686 -0.73733 -0.70563 -0.68312 -0.68228 -0.66413 -0.64831 -0.61780 -0.59374 -0.58691 -0.56010 -0.54180 -0.53779 -0.52101 -0.50313 -0.49523 -0.46687 -0.45825 -0.44630 -0.44117 -0.43542 -0.43077 -0.42651 -0.41073 -0.40256 -0.39576 -0.39340 -0.38936 -0.38552 -0.36903 -0.36675 -0.36549 -0.36384 -0.35757 -0.35620 -0.35177 -0.35037 -0.34502 -0.33393 -0.33025 -0.32551 -0.31318 -0.30459 -0.30313 -0.29949 -0.29828 -0.29552 -0.28095 -0.26209 -0.25463 -0.23897 -0.22519 -0.21376 -0.20773 -0.18100 -0.08280 -0.06397 -0.04071 -0.03096 -0.01220 0.01460 0.04277 0.06243 0.06349 0.06791 0.08173 0.09181 0.09277 0.10012 0.10486 0.10759 0.11047 0.11099 0.11983 0.12560 0.12979 0.13528 0.13827 0.14147 0.14514 0.14749 0.14982 0.15808 0.16044 0.16687 0.17008 0.17501 0.17950 0.18529 0.18809 0.19428 0.19702 0.20167 0.20689 0.20979 0.21757 0.21924 0.22726 0.23640 0.23892 0.24099 0.25142 0.25655 0.26164 0.26640 0.26980 0.27436 0.28275 0.28842 0.30120 0.30351 0.31068 0.31508 0.32490 0.32952 0.33843 0.34508 0.35533 0.36454 0.36726 0.37292 0.37755 0.38137 0.38763 0.39854 0.40781 0.41222 0.41780 0.43113 0.43405 0.44135 0.44436 0.45131 0.46949 0.47591 0.48697 0.49116 0.49843 0.50999 0.51846 0.52269 0.53009 0.54453 0.54814 0.56783 0.57590 0.58662 0.59234 0.61252 0.61815 0.62844 0.64035 0.65297 0.68083 0.68319 0.68806 0.71278 0.71584 0.73424 0.74762 0.75975 0.77929 0.78596 0.80180 0.81856 0.82940 0.83602 0.85521 0.85971 0.87526 0.89393 0.91055 0.91740 0.92311 0.93043 0.94531 0.97131 0.97529 0.98274 0.99527 1.00345 1.01357 1.02558 1.02953 1.05338 1.05727 1.07010 1.07788 1.09480 1.10852 1.11472 1.12430 1.12550 1.13182 1.13902 1.15082 1.16157 1.18808 1.19547 1.20373 1.21823 1.22664 1.23419 1.25873 1.30899 1.33141 1.37863 1.42219 1.50939 1.52329 1.57161 1.62632 1.70648 1.71171 1.74217 5.15166 5.17505 5.25341 7.45145 22.35761 22.42178 22.45374 22.49804 22.51322 22.56317 22.58288 22.60258 22.61073 22.63001 22.64278 22.64859 22.66252 22.67933 31.49063 31.50117 31.53672 41.44533 41.51637 41.53121 41.56847 191.69476 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 S O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.170368 -0.171932 -0.413738 -0.200248 -0.257442 -0.080829 -0.351864 -0.596898 -0.476481 -0.119280 -0.177282 -0.141141 0.103082 -0.672284 -0.674365 0.175984 0.199483 0.127174 -0.422671 -0.375205 -0.700213 -0.721346 0.330428 0.302844 0.311629 0.231172 0.251228 0.233786 0.235114 0.258047 0.222410 0.312069 0.234685 0.173053 0.227034 0.172584 0.387176 0.265123 0.282439 0.246218 0.207671 0.219328 0.229362 0.218390 0.225336 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 S O O O O N N N C C C C C C C C C C C C C C 0.170368 -0.171932 -0.026562 -0.200248 -0.257442 -0.080829 -0.039795 -0.049335 -0.146053 -0.119280 0.125562 0.170488 0.103082 0.043902 0.041206 0.175984 0.199483 0.127174 -0.014933 0.024412 -0.026995 -0.048258 0.00000 -1.67498397e+00 -6.67900037e-01 1.43684647e+00 2.47201203e+02 9.94298948e-01 1.79752285e+02 -1.20739467e+01 4.53604982e+00 1.74348979e+02 -17.4611 -11.3925 -7.1936 -0.0007 0.0008 0.0017 12.0315 23.6684 29.0828 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0035 23.3931 28.5399 48.0573 59.6845 62.2082 78.1185 89.0833 101.4166 104.4406 134.4416 140.6239 153.0114 174.5604 180.7722 207.5522 216.4651 236.1494 240.6055 258.0390 262.1394 281.6623 286.6254 301.8144 314.5999 333.1203 338.8111 352.9957 375.9566 378.8227 416.5958 454.4928 471.3865 477.9167 497.0281 528.3719 552.3689 559.7267 582.9457 614.7561 618.0576 639.3116 687.2871 703.8672 720.2779 749.2908 755.7243 775.2754 790.7044 807.4942 840.4812 862.0275 897.5977 901.9767 914.9747 930.0476 947.4693 952.5887 982.9076 996.7474 1012.2930 1028.9217 1035.1939 1049.5983 1070.2311 1070.5840 1080.0643 1111.7202 1118.6758 1157.6801 1170.4495 1178.9410 1189.5046 1199.5783 1214.5671 1224.4524 1231.8598 1243.4903 1246.6506 1263.5598 1265.9421 1275.0241 1300.6816 1318.5190 1330.1196 1342.0356 1359.3409 1386.8255 1393.2649 1401.6080 1404.8908 1447.9910 1456.6988 1460.4917 1465.9550 1468.2361 1475.3613 1476.6517 1481.3567 1484.8874 1485.3919 1488.6388 1599.3817 1660.3262 1668.2657 1724.4146 2971.8159 2979.1148 2980.0684 2980.7078 2982.2116 2987.5398 3035.5345 3042.2620 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