Gaussian 09 GINC-KIMIK2028 CBGUSER 000271575 EM64L-G09RevD.01 15-Mar-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 366.3042999999998 0 1 AuxInfo=1/0/N:25,22,24,17,18,13,14,20,15,12,16,10,19,11,21,23,9,6,7,8,3,4,5,2,1/E:(4,5)(6,7)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:42SSO1O1OOO1O1NC3C3CC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;s1;s2s9;s9;s10;s10;s11;;s13s16;s14s16;s2;s15s19;s6s7s12;s16;s5s8s19;s5;s24;s12;s12;s13;s14;s15;s17;s18;s20;s22;s22;s22;s24;s24;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-999.inp" -scrdir="/scratch/" chk=000271575.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 000271575 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 32 32 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 5 5 6 6 7 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 22 22 22 24 24 24 25 25 25 3 4 9 10 11 19 23 24 21 39 21 23 11 12 13 14 15 21 26 27 17 28 18 29 20 30 17 18 22 31 32 20 23 33 34 35 36 25 37 38 40 41 42 1.4418 1.4499 1.7597 1.7113 1.7687 1.7435 1.3852 1.4608 1.3816 0.9942 1.2005 1.2119 1.3974 1.4718 1.4019 1.4023 1.3767 1.5215 1.1208 1.1202 1.3928 1.0968 1.3932 1.0979 1.431 1.0777 1.4072 1.4069 1.49 1.0891 1.0898 1.3693 1.4483 1.0855 1.0987 1.101 1.1021 1.5152 1.1049 1.1047 1.0952 1.0975 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 11 23 21 1 1 11 1 1 13 2 2 9 9 9 9 21 21 26 10 10 17 10 10 18 11 11 20 17 17 18 13 13 16 14 14 16 2 2 20 15 15 19 6 6 7 16 16 16 34 34 35 5 5 8 5 5 5 25 25 37 24 24 24 40 40 41 1 1 1 1 1 1 2 5 6 9 9 9 10 10 10 11 11 11 12 12 12 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 10 9 10 10 19 24 39 11 12 12 13 14 14 9 15 15 21 26 27 26 27 27 17 28 28 18 29 29 20 30 30 18 22 22 16 31 31 16 32 32 20 23 23 19 33 33 7 12 12 34 35 36 35 36 36 8 19 19 25 37 38 37 38 38 40 41 42 41 42 42 123.473 105.4547 109.4169 102.85 110.3372 103.0274 91.0064 117.4955 112.7381 120.466 118.5576 118.3276 120.0854 120.2295 119.6788 119.3215 111.1137 129.5243 112.9353 110.0895 110.5657 108.2444 108.8137 105.9231 120.3473 119.9816 119.668 120.2053 120.2582 119.5347 112.5848 125.4322 121.9809 119.4466 120.6686 119.8833 120.0984 119.8797 120.0211 120.2198 119.8006 119.9793 111.7166 118.2228 130.0582 113.4814 122.4971 124.0192 120.5085 107.2726 132.2168 113.2356 111.738 111.0769 106.8888 106.8301 106.6987 121.2567 110.2646 128.4701 109.8532 100.8483 108.6574 113.2656 112.5346 110.9792 111.6406 111.4884 110.9363 108.0246 107.5866 106.9508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 10 10 3 3 4 4 9 9 19 19 11 11 24 24 23 23 23 39 39 1 1 12 12 1 1 1 11 11 11 1 1 14 14 1 1 13 13 2 2 9 9 9 9 26 26 27 27 10 10 28 28 10 10 29 29 11 11 30 30 18 18 22 22 17 17 22 22 17 17 17 18 18 18 2 2 23 23 2 2 20 20 5 5 5 37 37 37 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 9 9 9 9 9 9 10 10 10 10 10 10 11 11 19 19 23 23 24 24 24 21 21 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 17 17 17 17 18 18 18 18 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 22 22 20 20 20 20 23 23 23 23 25 25 25 25 25 25 25 25 25 11 12 11 12 11 12 13 14 13 14 13 14 9 15 20 23 8 19 25 37 38 7 12 2 15 2 15 21 26 27 21 26 27 17 28 17 28 18 29 18 29 20 30 20 30 6 7 6 7 6 7 16 31 16 31 16 32 16 32 19 33 19 33 13 31 13 31 14 32 14 32 34 35 36 34 35 36 15 33 15 33 5 8 5 8 40 41 42 40 41 42 40 41 42 143.6694 -17.582 13.1277 -148.1237 -101.6229 97.1258 12.3367 -166.7464 151.3037 -27.7794 -99.4755 81.4414 175.1546 -2.7491 2.8464 -177.6577 -2.8925 178.0916 -77.6474 162.5649 45.8552 -1.6596 178.8091 -2.7272 174.7373 158.5664 -23.9691 91.5561 -29.557 -146.2511 -70.0995 168.7874 52.0933 -179.7539 -0.3872 -0.6657 178.701 179.7611 0.2566 0.6742 -178.8303 1.99 -178.522 -175.6403 3.8477 178.5422 -0.9125 -59.3036 121.2417 55.3721 -124.0827 0.2175 179.8974 -179.1511 0.5287 -0.2357 179.9691 179.2724 -0.5229 0.1592 179.623 -179.3489 0.1149 0.2227 -179.4566 179.7812 0.1018 -0.2135 179.5813 -179.7755 0.0194 7.5153 128.2821 -112.6934 -172.9282 -52.1614 66.8631 -2.2724 178.2733 178.3079 -1.1465 -176.2396 4.8349 3.1486 -175.7769 -171.2025 -50.2755 68.8088 -59.2981 61.6289 -179.2868 67.5956 -171.4773 -52.3931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93239 LenC2= 14789 LenP2D= 44039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.91D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00406 0.00525 0.00599 0.00809 0.00882 0.00915 0.01302 0.01422 0.01561 0.01782 0.01867 0.01885 0.01940 0.01984 0.02019 0.02063 0.02084 0.02089 0.02120 0.02142 0.02163 0.02199 0.02227 0.02366 0.02659 0.03365 0.03994 0.04724 0.05123 0.05577 0.05629 0.05805 0.05883 0.06286 0.07192 0.07312 0.07535 0.09571 0.11078 0.11644 0.12669 0.13359 0.13776 0.14098 0.14555 0.15340 0.15894 0.15923 0.15982 0.15999 0.16002 0.16005 0.16011 0.16014 0.16024 0.16041 0.16119 0.16401 0.19334 0.20177 0.21249 0.21922 0.22071 0.22396 0.23296 0.23495 0.24622 0.24871 0.24904 0.25055 0.25111 0.25253 0.25695 0.26446 0.27193 0.28192 0.29579 0.30809 0.30904 0.30962 0.31658 0.31830 0.33154 0.33170 0.33450 0.33548 0.33577 0.33681 0.33763 0.33847 0.33978 0.34064 0.34267 0.34441 0.34840 0.34922 0.35367 0.36106 0.36803 0.37434 0.38426 0.39881 0.41199 0.41836 0.43781 0.44962 0.45268 0.46660 0.47269 0.47666 0.48705 0.49356 0.50053 0.52368 0.58694 0.61671 0.90407 0.98809 1.04815 RFO step: Lambda=-1.14187067D-07. 1 2 0.00120116 0.00000076 0.00000037 0.00000012 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 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 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 3.10378 3.08183 4.08581 3.55336 3.47663 3.38593 2.64688 2.82674 2.63721 1.88086 2.35645 2.37886 2.59106 2.78074 2.65180 2.65632 2.67006 2.90272 2.08367 2.09361 2.67026 2.06847 2.66593 2.06804 2.68375 2.06099 2.68253 2.68617 2.86756 2.07066 2.07127 2.64792 2.77556 2.06265 2.08412 2.08880 2.09070 2.89374 2.08199 2.08664 2.08992 2.08537 2.08386 2.14519 1.83614 1.87444 1.90893 1.87954 1.78740 1.56597 2.02352 1.91380 1.94858 1.82816 2.14643 2.06337 2.06372 2.15604 2.02263 1.92446 2.33561 2.07610 1.89225 1.87548 1.86145 1.88251 1.86647 2.05328 2.10504 2.12450 2.05227 2.10667 2.12412 1.98640 2.12619 2.16883 2.07195 2.11053 2.10064 2.11581 2.08070 2.08667 2.11698 2.07913 2.08708 1.95692 2.08136 2.24476 1.99050 2.17089 2.12114 2.14695 1.89947 2.23631 1.94925 1.94144 1.93736 1.88428 1.88001 1.86816 2.16149 1.93462 2.18704 1.93264 1.80539 1.89406 1.95757 1.94330 1.92540 1.91320 1.93616 1.93405 1.88954 1.88805 1.90164 2.47883 0.11844 0.14323 -2.21715 -1.84694 2.07586 0.36948 -2.76156 2.71227 -0.41876 -1.55926 1.59289 3.12200 0.00941 -0.02454 3.10005 -0.03843 3.11114 -1.48448 2.69836 0.65344 -0.05723 3.11439 1.43560 -1.74370 -2.65316 0.45072 1.10203 -1.02668 -3.03828 -1.14454 3.00994 0.99833 -3.13476 -0.02170 -0.00433 3.10873 3.13714 0.01228 0.00671 -3.11815 0.00777 -3.07247 -3.09766 0.10528 -2.87939 0.29422 -0.73535 2.43825 1.26440 -1.84517 -0.00394 3.13437 -3.11666 0.02165 -0.00090 3.14037 3.12378 -0.01813 -0.02737 -3.13028 3.05114 -0.05176 0.00935 -3.12895 3.13796 -0.00033 -0.00685 3.13506 -3.13554 0.00637 0.12069 2.22732 -1.97768 -3.03409 -0.92747 1.15073 0.03435 3.13848 -3.08826 0.01587 3.10488 -0.02859 -0.05687 3.09284 -3.05637 -0.97055 1.14416 -1.04934 1.03648 -3.13200 1.11785 -3.07951 -0.96481 0.00013 -0.00009 0.00004 0.00000 0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00004 -0.00005 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00007 -0.00001 -0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00027 0.00024 0.00007 0.00005 0.00014 0.00013 -0.00011 0.00022 -0.00033 -0.00001 0.00000 0.00003 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00009 0.00011 0.00011 0.00005 0.00007 0.00008 0.00021 -0.00010 0.00009 -0.00023 0.00020 0.00022 0.00033 0.00035 -0.00030 -0.00033 -0.00025 -0.00025 -0.00028 -0.00020 -0.00030 -0.00033 -0.00025 0.00014 0.00000 0.00006 0.00008 0.00015 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00009 -0.00007 0.00000 0.00006 -0.00004 0.00006 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00023 0.00009 0.00010 0.00000 0.00005 -0.00003 -0.00002 0.00005 0.00019 0.00012 -0.00006 0.00010 -0.00008 -0.00002 0.00017 -0.00003 -0.00014 -0.00002 0.00003 -0.00006 0.00005 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00005 0.00002 -0.00005 0.00000 -0.00006 0.00007 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00004 0.00004 -0.00009 -0.00004 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00003 -0.00004 -0.00001 0.00001 0.00003 0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00015 -0.00001 0.00025 0.00009 0.00018 0.00002 0.00002 -0.00018 0.00009 -0.00011 0.00023 0.00002 -0.00022 -0.00031 0.00019 -0.00005 -0.00008 -0.00016 0.00019 0.00022 0.00021 -0.00010 0.00041 -0.00025 -0.00013 0.00007 0.00020 -0.00045 -0.00053 -0.00056 -0.00079 -0.00088 -0.00091 -0.00029 -0.00011 -0.00008 0.00011 0.00027 0.00023 0.00006 0.00002 0.00037 0.00007 0.00025 -0.00006 0.00113 0.00168 0.00120 0.00175 0.00126 0.00181 0.00002 0.00008 -0.00017 -0.00011 0.00002 0.00003 0.00006 0.00008 -0.00023 -0.00033 0.00008 -0.00001 0.00005 -0.00001 0.00008 0.00002 -0.00007 -0.00009 -0.00009 -0.00011 0.00022 0.00020 0.00022 0.00025 0.00022 0.00025 -0.00002 0.00007 0.00025 0.00033 0.00042 0.00034 0.00014 0.00006 -0.00001 0.00001 -0.00001 -0.00007 -0.00005 -0.00007 0.00001 0.00002 0.00000 0.00025 -0.00017 0.00016 0.00002 0.00028 0.00002 -0.00001 0.00000 -0.00017 -0.00002 0.00005 0.00004 -0.00015 -0.00006 0.00000 0.00004 -0.00004 0.00009 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00042 -0.00015 -0.00003 -0.00040 -0.00021 0.00040 -0.00005 -0.00006 0.00013 0.00019 0.00018 -0.00013 0.00014 -0.00014 0.00000 0.00030 -0.00005 -0.00024 -0.00007 0.00013 -0.00008 0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00004 0.00001 -0.00007 0.00006 0.00007 -0.00004 -0.00003 0.00000 -0.00006 0.00006 0.00003 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00006 0.00003 -0.00009 -0.00003 0.00003 -0.00001 0.00004 0.00002 -0.00008 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00007 0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00034 -0.00046 -0.00048 -0.00060 -0.00027 -0.00040 0.00005 -0.00016 0.00040 0.00020 0.00006 -0.00015 0.00003 -0.00018 -0.00001 -0.00013 -0.00013 -0.00020 0.00026 0.00025 0.00025 -0.00007 0.00029 0.00022 0.00050 0.00057 0.00086 -0.00111 -0.00122 -0.00124 -0.00146 -0.00157 -0.00160 -0.00024 -0.00033 -0.00002 -0.00011 0.00019 0.00007 -0.00003 -0.00014 0.00033 0.00024 0.00005 -0.00004 0.00193 0.00230 0.00209 0.00247 0.00210 0.00247 0.00001 0.00004 0.00010 0.00013 0.00008 0.00009 0.00020 0.00020 -0.00035 -0.00011 -0.00026 -0.00002 0.00005 0.00002 0.00004 0.00001 -0.00010 -0.00010 -0.00008 -0.00008 0.00031 0.00031 0.00034 0.00030 0.00030 0.00033 0.00019 -0.00003 0.00034 0.00011 0.00062 0.00055 0.00047 0.00040 -0.00031 -0.00032 -0.00025 -0.00032 -0.00033 -0.00027 -0.00030 -0.00031 -0.00025 3.10402 3.08165 4.08597 3.55338 3.47692 3.38595 2.64687 2.82675 2.63704 1.88084 2.35650 2.37891 2.59092 2.78067 2.65180 2.65636 2.67001 2.90281 2.08366 2.09362 2.67026 2.06846 2.66593 2.06805 2.68374 2.06102 2.68254 2.68617 2.86758 2.07067 2.07126 2.64793 2.77557 2.06265 2.08414 2.08879 2.09071 2.89375 2.08199 2.08664 2.08994 2.08536 2.08385 2.14561 1.83600 1.87441 1.90854 1.87933 1.78781 1.56592 2.02346 1.91393 1.94876 1.82834 2.14631 2.06351 2.06358 2.15605 2.02292 1.92441 2.33537 2.07603 1.89238 1.87541 1.86149 1.88249 1.86647 2.05326 2.10502 2.12454 2.05228 2.10660 2.12418 1.98646 2.12616 2.16880 2.07194 2.11047 2.10070 2.11583 2.08072 2.08663 2.11697 2.07915 2.08707 1.95697 2.08139 2.24468 1.99047 2.17092 2.12113 2.14699 1.89950 2.23624 1.94921 1.94144 1.93736 1.88430 1.88001 1.86818 2.16146 1.93466 2.18704 1.93266 1.80536 1.89405 1.95759 1.94329 1.92541 1.91313 1.93621 1.93406 1.88955 1.88804 1.90165 2.47849 0.11798 0.14276 -2.21775 -1.84721 2.07547 0.36952 -2.76172 2.71268 -0.41856 -1.55920 1.59274 3.12204 0.00922 -0.02455 3.09992 -0.03856 3.11094 -1.48423 2.69861 0.65368 -0.05730 3.11468 1.43582 -1.74319 -2.65260 0.45158 1.10092 -1.02789 -3.03953 -1.14600 3.00837 0.99674 -3.13500 -0.02203 -0.00435 3.10862 3.13733 0.01236 0.00668 -3.11829 0.00810 -3.07223 -3.09762 0.10524 -2.87746 0.29652 -0.73326 2.44072 1.26650 -1.84270 -0.00393 3.13441 -3.11656 0.02178 -0.00082 3.14046 3.12398 -0.01793 -0.02772 -3.13039 3.05089 -0.05178 0.00939 -3.12893 3.13800 -0.00032 -0.00695 3.13496 -3.13563 0.00628 0.12100 2.22762 -1.97734 -3.03379 -0.92717 1.15105 0.03454 3.13845 -3.08793 0.01598 3.10550 -0.02804 -0.05640 3.09324 -3.05667 -0.97086 1.14391 -1.04966 1.03615 -3.13227 1.11755 -3.07982 -0.96505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000018 0.004432 0.001201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.666604e-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 1 1 1 1 2 2 5 5 6 6 7 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 22 22 22 24 24 24 25 25 25 3 4 9 10 11 19 23 24 21 39 21 23 11 12 13 14 15 21 26 27 17 28 18 29 20 30 17 18 22 31 32 20 23 33 34 35 36 25 37 38 40 41 42 1.6424 1.6308 2.1621 1.8804 1.8398 1.7918 1.4007 1.4958 1.3956 0.9953 1.247 1.2588 1.3711 1.4715 1.4033 1.4057 1.4129 1.5361 1.1026 1.1079 1.413 1.0946 1.4108 1.0944 1.4202 1.0906 1.4195 1.4215 1.5174 1.0957 1.0961 1.4012 1.4688 1.0915 1.1029 1.1053 1.1064 1.5313 1.1017 1.1042 1.1059 1.1035 1.1027 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 3 3 3 4 4 9 11 23 21 1 1 11 1 1 13 2 2 9 9 9 9 21 21 26 10 10 17 10 10 18 11 11 20 17 17 18 13 13 16 14 14 16 2 2 20 15 15 19 6 6 7 16 16 16 34 34 35 5 5 8 5 5 5 25 25 37 24 24 24 40 40 41 1 1 1 1 1 1 2 5 6 9 9 9 10 10 10 11 11 11 12 12 12 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 10 9 10 10 19 24 39 11 12 12 13 14 14 9 15 15 21 26 27 26 27 27 17 28 28 18 29 29 20 30 30 18 22 22 16 31 31 16 32 32 20 23 23 19 33 33 7 12 12 34 35 36 35 36 36 8 19 19 25 37 38 37 38 38 40 41 42 41 42 42 122.9104 105.2033 107.3977 109.3739 107.6898 102.4107 89.7233 115.9393 109.6527 111.6452 104.7459 122.9815 118.2225 118.2425 123.532 115.8879 110.2633 133.8206 118.9517 108.418 107.4572 106.6535 107.8596 106.9411 117.6444 120.6096 121.725 117.5864 120.7033 121.7032 113.8121 121.8218 124.2646 118.7137 120.9244 120.3577 121.2269 119.2155 119.5574 121.294 119.1254 119.5806 112.1231 119.253 128.6154 114.0471 124.3828 121.5322 123.011 108.8317 128.1312 111.684 111.236 111.0025 107.9614 107.7164 107.0376 123.8442 110.8458 125.3083 110.7322 103.441 108.5216 112.1608 111.3427 110.3172 109.6183 110.9339 110.8131 108.2629 108.1775 108.9557 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 10 10 3 3 4 4 9 9 19 19 11 11 24 24 23 23 23 39 39 1 1 12 12 1 1 1 11 11 11 1 1 14 14 1 1 13 13 2 2 9 9 9 9 26 26 27 27 10 10 28 28 10 10 29 29 11 11 30 30 18 18 22 22 17 17 22 22 17 17 17 18 18 18 2 2 23 23 2 2 20 20 5 5 5 37 37 37 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 9 9 9 9 9 9 10 10 10 10 10 10 11 11 19 19 23 23 24 24 24 21 21 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 17 17 17 17 18 18 18 18 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 22 22 20 20 20 20 23 23 23 23 25 25 25 25 25 25 25 25 11 12 11 12 11 12 13 14 13 14 13 14 9 15 20 23 8 19 25 37 38 7 12 2 15 2 15 21 26 27 21 26 27 17 28 17 28 18 29 18 29 20 30 20 30 6 7 6 7 6 7 16 31 16 31 16 32 16 32 19 33 19 33 13 31 13 31 14 32 14 32 34 35 36 34 35 36 15 33 15 33 5 8 5 8 40 41 42 40 41 42 40 41 142.0263 6.7863 8.2067 -127.0333 -105.8219 118.9382 21.1695 -158.2256 155.4019 -23.9932 -89.339 91.266 178.8776 0.5389 -1.4062 177.6197 -2.202 178.2552 -85.0547 154.6045 37.4391 -3.2793 178.4414 82.2538 -99.9065 -152.0151 25.8246 63.1417 -58.8242 -174.0807 -65.5773 172.4568 57.2004 -179.6085 -1.2435 -0.2479 178.1172 179.7448 0.7037 0.3843 -178.6568 0.4453 -176.0398 -177.4831 6.0318 -164.977 16.8573 -42.1327 139.7016 72.445 -105.7206 -0.2256 179.5861 -178.5713 1.2404 -0.0517 179.9302 178.9793 -1.0389 -1.5684 -179.3517 174.8177 -2.9656 0.5356 -179.2756 179.7921 -0.019 -0.3925 179.6257 -179.6534 0.3648 6.9151 127.6158 -113.3126 -173.8406 -53.1399 65.9317 1.9679 179.8216 -176.9443 0.9094 177.8963 -1.6383 -3.2587 177.2067 -175.117 -55.6083 65.5555 -60.1227 59.3859 -179.4502 64.0481 -176.4432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 366.3042999999998 AuxInfo=1/0/N:25,22,24,17,18,13,14,20,15,12,16,10,19,11,21,23,9,6,7,8,3,4,5,2,1/E:(4,5)(6,7)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:42SSO1O1OOO1O1NC3C3CC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;s1;s2s9;s9;s10;s10;s11;;s13s16;s14s16;s2;s15s19;s6s7s12;s16;s5s8s19;s5;s24;s12;s12;s13;s14;s15;s17;s18;s20;s22;s22;s22;s24;s24;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.156731 0.000000 1.441830 4.387969 0.000000 1.449943 2.348732 2.547016 0.000000 7.056444 3.950866 8.255236 6.267247 0.000000 4.745762 5.871220 4.275960 5.669750 8.443305 0.000000 3.811132 4.312959 3.593190 4.217184 7.025428 2.243689 0.000000 6.111846 3.084933 7.364541 4.996147 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8.332784 6.328208 5.835973 3.404352 6.072404 7.075021 3.931356 2.167209 7.282540 2.181773 3.438816 1.096067 6.546965 7.507915 8.110539 2.752595 6.896189 8.959140 8.934828 6.954347 7.687176 5.025435 2.519533 8.101715 4.346440 0.000000 5.937646 3.703341 7.044443 5.402230 2.602568 6.713633 4.887263 4.147542 4.718205 7.091637 3.407012 5.393522 8.235669 7.064336 2.226900 9.267234 9.250671 8.235320 2.180489 1.091509 5.473265 10.569508 2.896897 4.018393 4.735568 6.459879 5.301305 8.483285 6.357632 2.651027 10.184256 8.492067 0.000000 6.688616 7.661606 7.147121 7.544499 11.389879 9.834770 9.959139 9.507006 7.424495 4.838368 8.215909 8.142990 4.074775 4.646937 9.613535 2.180753 2.664862 3.470088 9.407398 10.197639 9.315981 1.102871 10.003371 12.246949 12.470066 7.525578 8.665134 4.778879 5.621356 10.266551 2.412062 3.820882 11.275523 0.000000 6.679856 6.817691 7.520071 7.283492 10.244296 10.170372 9.968335 8.193694 7.220427 4.829616 7.738494 8.193096 4.538398 4.179328 9.091495 2.177041 3.329302 2.828334 8.470322 9.442449 9.441821 1.105343 8.848187 10.953896 11.144377 7.789918 8.645898 5.470790 4.940643 9.887277 3.598259 2.729577 10.489481 1.786046 0.000000 6.669057 7.600595 7.332145 7.156281 11.047350 10.384011 10.134039 9.107976 7.708184 4.822080 8.318972 8.634805 4.473964 4.231678 9.647746 2.174875 3.245484 2.909867 9.228742 10.095452 9.693159 1.106352 9.683826 11.795754 11.807566 8.164631 9.272248 5.371346 5.015702 10.349314 3.461490 2.884008 11.130301 1.784081 1.778318 0.000000 9.319960 6.033563 10.718943 8.565790 2.053668 10.807541 9.035995 3.763569 8.220015 9.932378 6.863969 9.179979 11.146044 9.378530 6.147637 11.377990 11.809659 10.177280 4.392799 4.730546 9.550967 12.355831 3.280965 1.101743 2.198065 10.158161 8.980926 11.678375 8.517693 6.806894 12.797143 9.994547 4.187663 13.210747 11.949945 12.821025 0.000000 8.838463 5.281336 10.353695 8.175847 2.122783 10.854101 9.204231 2.447214 7.806474 9.118965 6.533489 8.937831 10.288394 8.400739 6.183975 10.193234 10.770984 9.006578 3.991053 4.835770 9.563760 11.029967 2.576163 1.104204 2.189729 9.803633 8.778748 10.938441 7.587546 7.055691 11.746023 8.709900 4.693364 11.901442 10.524865 11.486905 1.810501 0.000000 4.936481 7.026199 4.014695 5.750197 9.407343 0.995307 2.412742 9.829831 4.515398 6.494486 5.213607 3.266833 6.666438 7.680209 5.188757 9.045953 8.026269 8.873757 7.494638 6.559958 1.967863 10.484766 8.952401 10.899078 11.461324 3.412336 3.623194 5.944793 7.802878 4.392602 8.416444 9.813315 7.025622 10.638079 10.998545 11.116855 11.189680 11.364908 0.000000 9.894095 6.886718 11.410118 8.858326 3.444115 12.187591 10.227683 4.147627 9.285771 10.293016 7.986897 10.458692 11.597035 9.465711 7.481817 11.452186 12.117775 10.122019 5.503047 6.121338 10.835807 12.299417 4.193744 2.169146 1.105940 11.356796 10.483696 12.286006 8.485441 8.218098 13.165408 9.714147 5.758639 13.273856 11.873491 12.562233 2.537998 2.552634 12.554743 0.000000 8.724873 6.113697 10.150999 7.596197 2.723625 10.833229 8.758395 4.024271 8.203556 9.384981 6.892311 9.296714 10.732548 8.712280 6.223223 10.911911 11.423011 9.572852 4.596593 4.920354 9.484709 11.930310 3.616598 2.184077 1.103532 10.239045 9.398851 11.326961 7.695990 6.835365 12.487052 9.318020 4.453632 12.884628 11.653118 12.201099 2.552132 3.106947 11.112064 1.790475 0.000000 8.271677 5.424405 9.826086 7.221990 2.800303 10.927798 8.983297 2.872773 7.841835 8.582175 6.614461 9.106721 9.898856 7.713958 6.305593 9.728032 10.403750 8.378098 4.260950 5.064021 9.547599 10.605377 3.033716 2.181946 1.102729 9.937899 9.248560 10.621472 6.719453 7.127875 11.463932 7.983878 4.966598 11.591337 10.236699 10.846825 3.110719 2.513603 11.336802 1.788861 1.795655 0.000000 0.2186633 0.1188180 0.0840277 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= 277 277 278 278 278 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93239 LenC2= 14606 LenP2D= 43081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.43D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 279 279 279 279 279 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1919.43495623155 -1918.66557937645 0.769376855100 -1919.01187536259 -0.346295986134 -1919.17755638100 -0.165681018417 -1920.26235161573 -1.084795234730 -1920.21140226798 0.050949347751 -1920.26249083170 -0.051088563721 -1920.29655466130 -0.034063829598 -1920.29706153907 -0.000506877768 -1920.29712277201 -0.000061232939 -1920.29713898499 -0.000016212982 -1920.29713275005 0.000006234937 -1920.29713445130 -0.000001701247 -1920.29713339077 0.000001060528 -1920.29713711734 -0.000003726572 -1920.29713724818 -0.000000130841 -1920.29713725379 -0.000000005603 -1920.29713725425 -0.000000000466 -1920.29713725436 -0.000000000108 -1920.29713725430 0.000000000064 -1920.29713725 20 1.915593780267e+03 -9.716413356450e+03 3.282167306378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 939524096 MDV= 939338803 LenX= 939338803 LenY= 939248362 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. -1.91873482e+00 -1.35662512e+00 -2.24372556e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 8 8 8 8 8 8 7 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 0.001854518 -0.053498782 -0.089871733 0.014368102 -0.012572095 0.030418806 -0.131283184 0.133323990 0.031397598 0.112791705 -0.026082296 0.118061108 -0.004006067 0.008579979 -0.022186493 -0.018298535 0.006664620 -0.021618093 0.045710967 0.014174768 0.051146557 0.001637699 -0.027915470 0.068617750 0.012579112 0.024293370 -0.044356479 -0.032428621 -0.059186226 -0.011765568 -0.013417104 -0.005082361 0.007821305 -0.006583177 -0.015783067 0.000645075 -0.006981048 0.019614979 -0.000205938 0.019733632 0.001548170 0.004064339 0.010323248 0.000769266 -0.011690172 -0.004647707 -0.003055492 -0.002417527 -0.000944203 -0.003389823 -0.000528319 0.001030868 -0.000826283 -0.000011847 0.014005330 -0.002640028 -0.003133860 -0.002197955 0.008134909 -0.020213729 -0.032643259 -0.010129984 -0.036630666 -0.006885289 -0.013043235 -0.002835639 -0.002227903 0.019805514 -0.051593016 0.002772791 -0.005052970 -0.007113437 0.002110678 0.004922271 0.009225048 0.010124213 0.001995209 -0.000341603 -0.000990440 0.001415468 0.009308251 0.001275988 0.000392033 0.001050503 -0.000937634 0.001212185 0.000596068 -0.004815255 0.003507261 -0.008004976 -0.003639868 -0.000226999 -0.000819046 0.001899894 -0.002954623 -0.000024513 0.003903688 -0.000620412 -0.001970127 -0.002662470 0.002264437 -0.000409238 0.002360623 -0.001654942 -0.001663805 0.000426121 -0.002270547 0.002421171 0.005251651 -0.002406715 0.004366044 0.003119157 -0.000308989 0.000808190 0.002248732 -0.002385979 0.002803795 0.006492788 -0.002656398 0.000225485 0.000471894 0.002830842 -0.004723895 -0.000903680 -0.001705555 0.001152625 0.133323990 0.028692862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1920.40413026367 -1920.40416417116 -0.000033907488 -1920.40415691363 0.000007257524 -1920.40416451896 -0.000007605330 -1920.40416467235 -0.000000153385 -1920.40416471481 -0.000000042461 -1920.40416473596 -0.000000021151 -1920.40416473817 -0.000000002214 -1920.40416473828 -0.000000000104 -1920.40416473827 0.000000000009 -1920.40416473839 -0.000000000126 -1920.40416474 11 1.913060946417e+03 -9.526108965575e+03 3.189444923031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 939524096 MDV= 939338803 LenX= 939338803 LenY= 939248362 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 0.74112 1.22724 0.97937 1.00381 1.15439 0.61828 1.79581 1.79634 1.79743 0.20882 0.20940 0.21006 0.68964 0.68997 0.69172 0.32605 0.45399 0.50084 0.74110 1.22724 0.97929 1.00544 1.09859 0.88584 1.79112 1.79714 1.80601 0.21127 0.21018 0.20949 0.61423 0.69412 0.79732 0.30530 0.49740 0.82235 1.13287 0.85890 0.98084 1.01806 0.95371 1.10548 1.19345 0.36426 0.42965 0.48653 1.13289 0.85886 0.98543 1.01642 1.01415 1.25124 0.98048 0.38705 0.50105 0.36889 1.13241 0.85928 0.95092 0.89873 0.96964 1.18431 1.25818 0.15858 0.39010 0.47442 1.13236 0.85938 0.95394 0.88932 1.18172 1.04167 1.22356 0.41127 0.25347 0.46140 1.13254 0.85913 0.97728 0.86058 1.09023 1.24903 1.03565 0.32527 0.40984 0.29334 1.13254 0.85915 0.97582 0.86000 1.30323 1.04104 1.02754 0.45429 0.21375 0.38577 1.15972 0.83041 0.85670 0.82115 0.94952 1.10879 0.84870 0.03721 0.30711 0.28709 1.17446 0.81390 0.75204 0.58505 0.91175 0.79290 0.86477 0.01251 -0.04941 0.20437 1.17443 0.81409 0.75648 0.52174 0.86920 0.84069 0.84238 -0.01695 0.06695 0.27195 1.17427 0.81416 0.73459 0.67014 0.94814 0.81231 0.90113 0.21575 0.09858 0.16304 1.17439 0.81405 0.75615 0.53644 0.89184 0.94503 0.77606 0.04206 0.10186 0.19710 1.17439 0.81403 0.75707 0.54134 0.93095 0.90269 0.77868 0.19023 -0.05816 0.20430 1.17440 0.81408 0.76182 0.48238 0.89482 0.95287 0.76138 -0.04306 0.12538 0.21330 1.17446 0.81405 0.76336 0.38561 0.88931 0.90774 0.76151 -0.16192 -0.12359 0.13642 1.17441 0.81405 0.75428 0.55031 0.91523 0.90209 0.78992 0.20647 0.05288 0.23331 1.17439 0.81405 0.75312 0.55713 0.89874 0.92243 0.78945 0.07024 0.13806 0.21932 1.17438 0.81392 0.74544 0.67859 0.84115 0.91647 0.83550 -0.05887 0.00767 0.29928 1.17440 0.81403 0.75668 0.54522 0.94895 0.90404 0.75486 0.11387 0.01068 0.21207 1.17471 0.81400 0.81563 0.21918 0.76186 0.87476 0.77675 0.09080 0.11395 0.12067 1.17418 0.81433 0.72333 0.73455 0.92758 0.87705 0.93069 0.23429 0.15054 0.23186 1.17458 0.81390 0.80152 0.20093 0.84381 0.86594 0.75158 -0.01585 0.09786 0.15522 1.17445 0.81419 0.75153 0.60404 0.72962 0.91497 0.92651 0.08076 0.15585 0.10249 1.17423 0.81440 0.72796 0.67452 0.92682 0.93383 0.85777 0.21808 0.22461 0.11115 0.50447 0.20110 0.50046 0.21801 0.50763 0.21232 0.50654 0.20571 0.50467 0.20069 0.51460 0.24130 0.51372 0.24017 0.50719 0.20920 0.51068 0.26111 0.50694 0.25562 0.50603 0.25327 0.51592 0.26065 0.51010 0.25430 0.47070 0.14447 0.50699 0.27508 0.50841 0.26251 0.50812 0.23993 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 S S O O O O O O N 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 0.905733 0.306564 -0.523729 -0.496461 -0.276575 -0.408109 -0.232901 -0.253125 -0.206400 -0.062332 -0.140953 -0.532104 -0.234967 -0.235521 -0.137370 0.453040 -0.392951 -0.336945 -0.253535 -0.234789 0.237701 -0.798395 0.310525 -0.254413 -0.663383 0.294423 0.281524 0.280048 0.287748 0.294645 0.244101 0.246114 0.283610 0.228210 0.237442 0.240703 0.223434 0.235601 0.384830 0.217934 0.229078 0.251952 0.00000 -1.16003595e-01 -7.94380651e-01 -1.19722939e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2949 -2.0191 -3.0431 3.6639 -128.1395 -141.1327 -163.4023 15.3929 5.5401 -15.2674 16.0853 3.0921 -19.1774 15.3929 5.5401 -15.2674 127.7772 101.0674 196.4970 -102.5443 -31.0178 45.8892 0.5506 35.2926 55.4769 4.4424 -8410.8219 -4208.4277 -1350.1393 -63.8043 438.3453 -62.3563 232.5380 446.3800 465.5759 -2320.4804 -1967.7738 -1056.7636 152.0627 180.8668 -55.8177 0 -1920.4041647 5.057E-9 2.964E-5 11.9590492,2.2988939,-14.2579432,11.4442462,4.1189265,-11.3509256 C01 [X(C16H17N1O6S2)] -0.1160036 -0.7943807 -1.1972294 @ 0.000132954 -0.000083313 0.000120476 0.000038421 -0.000056567 0.000011652 -0.000102522 0.000081094 -0.000025503 -0.000045363 -0.000022892 -0.000079530 0.000007495 0.000008655 -0.000005639 0.000004261 -0.000000741 0.000004222 0.000005348 0.000003891 -0.000004993 0.000002487 -0.000044594 -0.000000888 0.000030213 0.000100820 0.000001757 -0.000037376 0.000045790 0.000012050 -0.000054923 0.000013895 -0.000058460 0.000050022 -0.000038077 -0.000009219 0.000002534 -0.000011914 -0.000003380 0.000016227 -0.000033338 0.000016734 -0.000051274 -0.000029204 0.000018866 0.000018533 -0.000008352 0.000008626 -0.000003515 0.000004794 0.000003741 0.000004063 0.000008413 -0.000004453 -0.000021761 -0.000007470 -0.000007965 0.000026524 0.000013792 -0.000013722 -0.000015885 0.000004393 0.000021520 -0.000004993 -0.000010170 -0.000000245 -0.000000531 0.000049372 0.000000777 0.000005133 -0.000008880 -0.000001750 -0.000007779 0.000005808 0.000005662 -0.000009892 0.000002149 -0.000003276 0.000004876 -0.000006921 -0.000001987 0.000000990 -0.000000136 0.000004247 0.000004281 0.000009603 -0.000002830 0.000005675 0.000009083 0.000000874 -0.000001376 -0.000005622 0.000003192 -0.000002043 0.000001696 0.000007573 -0.000000018 0.000000702 -0.000007118 -0.000001921 0.000003236 0.000001150 0.000000397 0.000000377 0.000005822 -0.000000748 0.000000911 0.000005275 -0.000003413 0.000004759 -0.000001344 -0.000000576 0.000000578 -0.000002558 -0.000003459 -0.000004689 -0.000009601 0.000005039 -0.000002351 -0.000003967 0.000002106 -0.000000621 -0.000003895 0.000001788 0.000002042 -0.000001894 366.3042999999998 AuxInfo=1/0/N:25,24,20,15,12,19,11,21,23,9,6,7,8,5,2;22,17,18,13,14,16,10,3,4,1/E:;(2,3)(4,5)(8,9)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:42S3SO1O1OOO1O1N2C3C3CC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s1;s2s9;s9;s10;s10;s11;;s13s16;s14s16;s2;s15s19;s6s7s12;s16;s5s8s19;s5;s24;s12;s12;s13;s14;s15;s17;s18;s20;s22;s22;s22;s24;s24;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000271575 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H17NO6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.3042999999998 0 1 AuxInfo=1/0/N:25,24,20,15,12,19,11,21,23,9,6,7,8,5,2;22,17,18,13,14,16,10,3,4,1/E:;(2,3)(4,5)(8,9)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:42S3SO1O1OOO1O1N2C3C3CC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s1;s2s9;s9;s10;s10;s11;;s13s16;s14s16;s2;s15s19;s6s7s12;s16;s5s8s19;s5;s24;s12;s12;s13;s14;s15;s17;s18;s20;s22;s22;s22;s24;s24;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2605.inp" -scrdir="/scratch/" chk=000271575-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 000271575 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 32 32 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000047 0.096112 0.026541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.401896e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2503.1988802088 300 692 300 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.3042999999998 AuxInfo=1/0/N:25,24,20,15,12,19,11,21,23,9,6,7,8,5,2;22,17,18,13,14,16,10,3,4,1/E:;(2,3)(4,5)(8,9)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:42S3SO1O1OOO1O1N2C3C3CC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s1;s2s9;s9;s10;s10;s11;;s13s16;s14s16;s2;s15s19;s6s7s12;s16;s5s8s19;s5;s24;s12;s12;s13;s14;s15;s17;s18;s20;s22;s22;s22;s24;s24;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.835851 0.000000 1.642448 5.314224 0.000000 1.630832 3.830256 2.875399 0.000000 7.272000 4.040831 8.685777 6.576273 0.000000 4.377014 6.327574 3.561193 5.380838 8.975044 0.000000 3.510309 5.096297 3.369940 3.839816 7.206985 2.323501 0.000000 6.672009 3.118530 8.248809 6.129978 2.347456 9.226115 7.688685 0.000000 2.162118 2.732664 3.038904 3.110268 6.211308 3.737845 3.051710 5.815015 0.000000 1.880356 4.097387 2.842576 2.838834 7.905030 5.806981 5.312500 6.743171 3.155631 0.000000 2.956645 1.839755 4.113666 3.225942 4.859102 4.560833 3.298886 4.686134 1.371132 3.963583 0.000000 2.908556 4.089575 2.977115 4.062158 7.243769 2.385562 2.505957 7.109655 1.471502 4.071195 2.498397 0.000000 2.828521 5.173441 3.095574 4.083500 9.122300 5.930041 5.969967 7.898367 3.870307 1.403271 4.934159 4.416966 0.000000 2.830746 3.845837 4.100691 3.111284 7.421912 7.004616 6.206055 5.979633 3.894754 1.405664 4.301634 5.087525 2.474737 0.000000 3.960595 2.679859 4.946714 3.860660 4.255290 4.729073 3.073475 4.781554 2.561092 5.241420 1.412934 3.197361 6.255707 5.536300 0.000000 4.680561 5.749835 5.402402 5.403082 9.487678 8.279417 8.064301 7.752560 5.566257 2.800215 6.265565 6.466777 2.468103 2.468607 7.629018 0.000000 4.141367 5.898977 4.489176 5.212910 9.840655 7.260145 7.356416 8.337095 5.047732 2.409543 6.007080 5.672453 1.413039 2.836525 7.381223 1.419533 0.000000 4.140654 4.789266 5.222987 4.499875 8.306755 8.148394 7.544287 6.570258 5.063002 2.408888 5.502479 6.199506 2.835290 1.410751 6.786638 1.421460 2.444273 0.000000 5.043189 1.791758 6.455368 4.630358 2.362897 6.947729 5.351151 2.424710 3.880098 5.682216 2.561886 5.012532 6.844256 5.393925 2.366875 7.462584 7.644811 6.392911 0.000000 4.999803 2.657971 6.185242 4.596728 2.850548 6.132106 4.399309 3.732388 3.722010 6.057181 2.373517 4.546457 7.183672 6.046034 1.420178 8.203193 8.176379 7.206923 1.401218 0.000000 3.359537 5.061021 3.007720 4.191775 7.674038 1.395550 1.246978 7.911086 2.590960 4.948388 3.259041 1.536052 5.364734 6.000961 3.419858 7.568775 6.727667 7.236299 5.627006 4.835752 0.000000 6.197971 6.959531 6.869429 6.867733 10.557301 9.697484 9.568518 8.634524 6.997120 4.317640 7.654263 7.880646 3.859600 3.854582 9.023284 1.517449 2.555720 2.550191 8.655474 9.509371 9.036487 0.000000 6.284998 2.817742 7.781352 5.710095 1.400667 8.415421 6.775528 1.258841 5.272536 6.699875 3.998846 6.455029 7.891458 6.150946 3.789672 8.131382 8.528823 6.968290 1.468761 2.586404 7.093907 9.173586 0.000000 8.593253 5.272783 10.062827 7.810055 1.495848 10.470236 8.681400 2.772685 7.625079 9.080736 6.292838 8.706187 10.311965 8.438587 5.748355 10.417390 10.916967 9.188766 3.745505 4.345121 9.165288 11.364548 2.456088 0.000000 8.822547 5.873154 10.324101 7.801014 2.490820 11.092941 9.129715 3.341806 8.209459 9.289563 6.907523 9.375534 10.601154 8.525720 6.396975 10.587559 11.183151 9.263378 4.454998 5.053754 9.736933 11.513169 3.217488 1.531301 0.000000 2.969765 4.750187 2.649268 4.412320 8.196524 2.468328 3.245542 7.848570 2.099136 3.814384 3.374724 1.102630 3.814878 5.009839 4.250287 6.019408 5.044504 5.985774 5.903788 5.571514 2.132139 7.389024 7.311080 9.634429 10.278500 0.000000 3.927736 4.239649 4.070498 5.002752 7.142817 2.725445 3.103996 7.110918 2.090664 4.917055 2.761655 1.107891 5.201789 5.832443 3.275301 7.098894 6.342319 6.859529 5.017297 4.516195 2.151906 8.439453 6.422460 8.594666 9.426648 1.776269 0.000000 2.938225 5.702788 2.626486 4.400667 9.637748 5.225863 5.614754 8.606427 3.889257 2.175203 5.127434 4.058949 1.094586 3.458137 6.375094 3.467430 2.195776 3.929427 7.305686 7.460037 4.884202 4.749708 8.473422 10.907455 11.257653 3.262133 4.864841 0.000000 2.942594 3.381142 4.429733 2.662767 6.586721 7.191042 6.046916 5.216726 3.927661 2.178165 3.998110 5.257199 3.458302 1.094359 5.068709 3.467714 3.930578 2.193286 4.704064 5.399373 6.044853 4.742103 5.365435 7.561204 7.544926 5.398157 5.986599 4.348516 0.000000 4.205531 3.730973 4.868226 4.155959 5.038943 4.083300 2.304840 5.817610 2.939771 5.736040 2.193382 3.105409 6.663697 6.217598 1.090631 8.290485 7.895715 7.524544 3.396203 2.224968 2.852017 9.732374 4.763628 6.523738 7.139491 4.190861 3.195191 6.620710 5.805022 0.000000 4.998447 6.847279 5.072801 6.182643 10.832749 7.644843 8.028757 9.323248 5.814018 3.404714 6.872032 6.240961 2.169981 3.932247 8.248636 2.179525 1.095748 3.438651 8.610827 9.105981 7.291191 2.761973 9.518415 11.920591 12.233716 5.469728 6.854453 2.523660 5.026233 8.708428 0.000000 4.997926 5.075886 6.198306 5.091495 8.234528 9.097849 8.332784 6.328208 5.835974 3.404352 6.072404 7.075022 3.931356 2.167210 7.282540 2.181774 3.438817 1.096068 6.546965 7.507915 8.110540 2.752596 6.896189 8.959139 8.934828 6.954348 7.687176 5.025436 2.519534 8.101715 4.346441 0.000000 5.937645 3.703340 7.044443 5.402229 2.602567 6.713633 4.887263 4.147542 4.718205 7.091637 3.407011 5.393522 8.235668 7.064336 2.226899 9.267233 9.250670 8.235319 2.180489 1.091508 5.473264 10.569507 2.896896 4.018393 4.735568 6.459878 5.301305 8.483285 6.357631 2.651026 10.184256 8.492067 0.000000 6.688616 7.661607 7.147121 7.544499 11.389879 9.834770 9.959139 9.507006 7.424496 4.838368 8.215909 8.142991 4.074775 4.646937 9.613535 2.180753 2.664862 3.470088 9.407398 10.197639 9.315981 1.102870 10.003372 12.246949 12.470066 7.525579 8.665133 4.778880 5.621356 10.266551 2.412062 3.820883 11.275522 0.000000 6.679855 6.817691 7.520071 7.283492 10.244296 10.170372 9.968334 8.193693 7.220427 4.829616 7.738493 8.193096 4.538397 4.179327 9.091495 2.177041 3.329302 2.828334 8.470322 9.442448 9.441820 1.105343 8.848187 10.953896 11.144377 7.789918 8.645898 5.470791 4.940642 9.887277 3.598259 2.729576 10.489480 1.786047 0.000000 6.669057 7.600595 7.332145 7.156281 11.047350 10.384011 10.134039 9.107976 7.708185 4.822080 8.318973 8.634805 4.473964 4.231678 9.647746 2.174875 3.245485 2.909867 9.228743 10.095452 9.693159 1.106352 9.683826 11.795754 11.807566 8.164631 9.272247 5.371346 5.015702 10.349314 3.461490 2.884008 11.130300 1.784080 1.778318 0.000000 9.319960 6.033563 10.718944 8.565790 2.053668 10.807541 9.035996 3.763570 8.220015 9.932378 6.863969 9.179980 11.146044 9.378531 6.147638 11.377990 11.809660 10.177280 4.392799 4.730547 9.550968 12.355831 3.280965 1.101743 2.198066 10.158162 8.980926 11.678375 8.517693 6.806894 12.797143 9.994547 4.187664 13.210747 11.949944 12.821025 0.000000 8.838462 5.281336 10.353696 8.175847 2.122783 10.854102 9.204232 2.447214 7.806474 9.118965 6.533488 8.937832 10.288393 8.400739 6.183975 10.193234 10.770985 9.006578 3.991053 4.835770 9.563760 11.029967 2.576163 1.104204 2.189729 9.803633 8.778749 10.938441 7.587546 7.055691 11.746023 8.709900 4.693364 11.901442 10.524864 11.486905 1.810501 0.000000 4.936481 7.026198 4.014694 5.750197 9.407343 0.995307 2.412742 9.829830 4.515398 6.494486 5.213607 3.266832 6.666438 7.680208 5.188757 9.045952 8.026268 8.873756 7.494638 6.559957 1.967863 10.484766 8.952401 10.899077 11.461324 3.412335 3.623193 5.944792 7.802878 4.392601 8.416444 9.813315 7.025621 10.638078 10.998544 11.116855 11.189680 11.364908 0.000000 9.894094 6.886718 11.410118 8.858326 3.444116 12.187591 10.227684 4.147627 9.285771 10.293016 7.986897 10.458692 11.597035 9.465711 7.481818 11.452186 12.117776 10.122020 5.503048 6.121338 10.835808 12.299418 4.193744 2.169147 1.105940 11.356796 10.483696 12.286007 8.485441 8.218098 13.165408 9.714147 5.758639 13.273856 11.873491 12.562234 2.537998 2.552635 12.554743 0.000000 8.724872 6.113696 10.151000 7.596196 2.723624 10.833229 8.758395 4.024271 8.203555 9.384981 6.892310 9.296713 10.732548 8.712280 6.223223 10.911911 11.423012 9.572853 4.596593 4.920353 9.484709 11.930310 3.616597 2.184076 1.103531 10.239045 9.398850 11.326960 7.695989 6.835364 12.487052 9.318020 4.453631 12.884628 11.653118 12.201099 2.552132 3.106947 11.112063 1.790475 0.000000 8.271676 5.424405 9.826086 7.221990 2.800304 10.927798 8.983297 2.872773 7.841835 8.582175 6.614461 9.106721 9.898856 7.713958 6.305593 9.728033 10.403751 8.378098 4.260951 5.064021 9.547599 10.605377 3.033716 2.181946 1.102729 9.937899 9.248560 10.621472 6.719453 7.127875 11.463932 7.983877 4.966598 11.591337 10.236699 10.846825 3.110720 2.513603 11.336801 1.788861 1.795656 0.000000 C16H17NO6S2 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 0 366.3042999999998 AuxInfo=1/0/N:25,24,20,15,12,19,11,21,23,9,6,7,8,5,2;22,17,18,13,14,16,10,3,4,1/E:;(2,3)(4,5)(8,9)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:42S3SO1O1OOO1O1N2C3C3CC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s1;s2s9;s9;s10;s10;s11;;s13s16;s14s16;s2;s15s19;s6s7s12;s16;s5s8s19;s5;s24;s12;s12;s13;s14;s15;s17;s18;s20;s22;s22;s22;s24;s24;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2186633 0.1188180 0.0840277 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93239 LenC2= 14606 LenP2D= 43081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.43D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 279 279 279 279 279 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1919.48971622475 -1919.64385176235 -0.154135537602 -1917.90953692441 1.734314837941 -1919.52172963264 -1.612192708233 -1919.71426251484 -0.192532882198 -1920.14818086577 -0.433918350925 -1920.04830080095 0.099880064818 -1920.31807686745 -0.269776066505 -1920.37085029097 -0.052773423521 -1920.39548534483 -0.024635053857 -1920.40272001795 -0.007234673120 -1920.40379808337 -0.001078065418 -1920.40398608967 -0.000188006300 -1920.40401992263 -0.000033832961 -1920.40402666085 -0.000006738217 -1920.40413482303 -0.000108162185 -1920.40413523548 -0.000000412441 -1920.40412442959 0.000010805886 -1920.40413826110 -0.000013831514 -1920.40413957709 -0.000001315986 -1920.40413960488 -0.000000027788 -1920.40413961303 -0.000000008150 -1920.40413961340 -0.000000000375 -1920.40413961353 -0.000000000124 -1920.40413961355 -0.000000000025 -1920.40413961 25 1.913061099862e+03 -9.526109263395e+03 3.189445143711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292726 IEndB= 292726 NGot= 939524096 MDV= 939338311 LenX= 939338311 LenY= 939247870 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523372 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= 660000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 2.54D+03 4.29D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.32D+03 5.89D+00. 126 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 6.67D+00 3.03D-01. 126 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 5.11D-03 5.97D-03. 105 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 1.03D-06 6.72D-05. 20 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 1.09D-10 7.42D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 2.35D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 632 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.758 -0.003 294.568 1.820 5.620 160.758 996.346 -82.795 605.187 -64.466 26.638 404.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5511.200S 2018-03-15T20:25:53.000+01:00 -88.27800 -88.13045 -18.82171 -18.80728 -18.78060 -18.77531 -18.77452 -18.76236 -14.05217 -10.05211 -10.03748 -9.98481 -9.96899 -9.96327 -9.95896 -9.95840 -9.94303 -9.93811 -9.93677 -9.93197 -9.93019 -9.92875 -9.92821 -9.90898 -9.89470 -7.87057 -7.73171 -5.89121 -5.88871 -5.88642 -5.75341 -5.74893 -5.74342 -1.03025 -1.00724 -0.96635 -0.95143 -0.93139 -0.88326 -0.87564 -0.81080 -0.81015 -0.73488 -0.71809 -0.70377 -0.70114 -0.69184 -0.66695 -0.65568 -0.61158 -0.59952 -0.57731 -0.57539 -0.55333 -0.54171 -0.50534 -0.49270 -0.48931 -0.48081 -0.46586 -0.45758 -0.44417 -0.43495 -0.42873 -0.42326 -0.41720 -0.41169 -0.40806 -0.40501 -0.40245 -0.40014 -0.39412 -0.39139 -0.38349 -0.37275 -0.36836 -0.35945 -0.35833 -0.35261 -0.34935 -0.34133 -0.33792 -0.33488 -0.32759 -0.32500 -0.32173 -0.29735 -0.28785 -0.27778 -0.26097 -0.25823 -0.25477 -0.25201 -0.24811 -0.24678 -0.24522 -0.24047 -0.23932 -0.23398 -0.20212 -0.14476 -0.08379 -0.07992 -0.06412 -0.06123 -0.03327 -0.01625 -0.01252 -0.00229 0.01273 0.02238 0.03613 0.03967 0.06524 0.07369 0.08028 0.09041 0.09469 0.09757 0.10396 0.10993 0.12114 0.12957 0.13645 0.13978 0.14306 0.14793 0.15093 0.15353 0.15564 0.16026 0.16619 0.16977 0.17224 0.17570 0.18353 0.18637 0.19445 0.20035 0.20927 0.22450 0.23190 0.23576 0.24371 0.24767 0.25041 0.25861 0.26528 0.27151 0.27400 0.27429 0.28228 0.29412 0.29815 0.30137 0.30262 0.30514 0.31611 0.32119 0.32545 0.32996 0.33453 0.33950 0.34928 0.35106 0.35496 0.36128 0.36518 0.37021 0.37824 0.38432 0.38817 0.39232 0.39405 0.40175 0.40658 0.41019 0.41459 0.42035 0.43642 0.44132 0.44679 0.45634 0.46441 0.47206 0.48087 0.48309 0.48563 0.49715 0.50328 0.51541 0.52880 0.53766 0.57132 0.58143 0.58597 0.59857 0.60180 0.60704 0.61041 0.62367 0.62983 0.64047 0.65177 0.66476 0.67295 0.68875 0.69935 0.71158 0.71844 0.72226 0.73702 0.74510 0.75141 0.77491 0.78175 0.78830 0.79751 0.81516 0.81749 0.82943 0.84661 0.85284 0.86931 0.87075 0.88158 0.88431 0.89807 0.90903 0.91160 0.92019 0.93419 0.94247 0.94983 0.97634 0.98129 0.99669 1.00745 1.01170 1.02170 1.02761 1.04974 1.05705 1.06615 1.07066 1.07939 1.08811 1.09219 1.11841 1.12089 1.16145 1.20284 1.22891 1.25639 1.25766 1.27247 1.29584 1.34387 1.39321 1.40713 1.42037 1.44856 1.57120 1.60934 1.67234 1.70677 1.73938 5.07871 5.10191 5.12947 5.15161 5.19230 5.25346 7.39629 7.50496 22.26946 22.29444 22.36249 22.45097 22.48641 22.51034 22.54635 22.54935 22.57804 22.59375 22.61118 22.63371 22.63601 22.68453 22.73561 22.75847 31.52675 41.41469 41.43161 41.44791 41.50754 41.52803 41.54869 191.63685 191.77974 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 S S O O O O O O N 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 0.905607 0.306601 -0.523753 -0.496445 -0.276537 -0.408128 -0.232946 -0.253091 -0.206327 -0.062189 -0.140996 -0.531951 -0.235078 -0.235441 -0.137340 0.453069 -0.392955 -0.336892 -0.253571 -0.234746 0.237745 -0.798411 0.310416 -0.254403 -0.663387 0.294401 0.281479 0.280065 0.287703 0.294590 0.244097 0.246080 0.283572 0.228204 0.237439 0.240692 0.223436 0.235590 0.384825 0.217939 0.229072 0.251963 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 S S O O O O O O N C C C C C C C C C C C C C C C C 0.905607 0.306601 -0.523753 -0.496445 -0.276537 -0.023302 -0.232946 -0.253091 -0.206327 -0.062189 -0.140996 0.043929 0.044988 0.052262 0.157250 0.453069 -0.148858 -0.090812 -0.253571 0.048826 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