Gaussian 09 GINC-KIMIK2076 CBGUSER 000208152 EM64L-G09RevD.01 10-Nov-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 294.26309999999984 0 1 AuxInfo=1/0/N:17,18,21,22,5,19,20,16,15,6,7,12,10,11,8,14,9,13,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41SOO1NCCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;;s1s8;s2;;s8s10;s3s8s11;s1s11;s9;s10s15;s4;s4;s11;s14;s19;s20s21;s5;s5;s6;s6;s7;s7;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19331.inp" -scrdir="/scratch/" chk=000208152.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208152 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 11 12 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 9 14 7 10 13 6 17 18 6 7 23 24 25 26 27 28 9 12 13 15 12 16 13 14 19 29 20 16 30 31 32 33 34 35 36 37 21 38 22 39 22 40 41 1.7442 1.7461 1.466 1.3706 1.2193 1.5008 1.4932 1.4939 1.5371 1.525 1.1111 1.1095 1.1107 1.1127 1.1029 1.1031 1.3912 1.4093 1.4973 1.4099 1.3947 1.4187 1.486 1.3955 1.4132 1.0919 1.4034 1.384 1.0926 1.0895 1.1021 1.0995 1.1021 1.1023 1.0993 1.102 1.3906 1.0959 1.3931 1.0907 1.4045 1.0889 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 6 6 17 6 6 6 7 7 23 4 4 4 5 5 25 2 2 2 5 5 27 9 9 12 1 1 8 2 2 12 13 13 14 8 8 10 3 3 8 1 1 11 9 9 16 10 10 15 4 4 4 32 32 33 4 4 4 35 35 36 11 11 21 14 14 22 19 19 22 20 20 21 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 10 17 18 18 7 23 24 23 24 24 5 25 26 25 26 26 5 27 28 27 28 28 12 13 13 8 15 15 12 16 16 14 19 19 10 29 29 8 11 11 11 20 20 16 30 30 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37 21 38 38 22 39 39 22 40 40 21 41 41 105.3572 117.9818 111.1529 110.3809 110.1457 110.8026 110.006 110.9776 110.4125 109.7637 104.7201 108.5937 113.2463 108.5318 110.403 109.3387 106.6476 102.4676 108.5728 108.3524 113.053 113.1406 110.7487 119.3847 123.9139 116.7014 123.495 115.231 121.274 125.8406 112.7496 121.4096 124.3326 117.2489 118.4185 119.1703 118.3849 122.4448 119.8808 120.3438 119.7754 123.1157 115.413 121.4713 119.8507 120.3861 119.7632 118.9106 119.114 121.9753 109.1665 115.0208 108.7963 108.3132 106.9048 108.3397 108.868 115.1032 109.0077 108.1982 106.7592 108.5873 120.6689 118.4838 120.8473 119.2165 120.7286 120.0549 119.9232 120.204 119.8728 120.3017 119.9406 119.7577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 10 10 10 7 7 17 17 17 18 18 18 6 6 6 18 18 18 6 6 6 17 17 17 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 12 12 13 13 9 9 13 13 9 9 12 12 1 1 8 8 2 2 16 16 2 2 12 12 14 14 19 19 13 13 19 19 13 13 14 14 1 1 11 11 9 9 30 30 11 11 38 38 14 14 39 39 19 19 40 40 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 9 9 14 14 7 7 7 10 10 6 6 6 6 6 6 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 8 15 11 20 5 27 28 12 16 5 25 26 5 25 26 32 33 34 32 33 34 35 36 37 35 36 37 4 25 26 4 25 26 4 25 26 2 27 28 2 27 28 2 27 28 1 15 1 15 10 29 10 29 3 11 3 11 16 30 16 30 8 29 8 29 15 31 15 31 3 8 3 8 1 20 1 20 21 38 21 38 22 39 22 39 10 31 10 31 22 40 22 40 21 41 21 41 20 41 20 41 0.7145 -179.3207 -0.7331 179.3455 -179.2402 -59.4144 60.932 -0.9845 179.1821 -77.7512 45.2617 163.4806 159.7213 -77.2658 40.9532 59.2488 -62.7118 175.5755 -178.0879 59.9515 -61.7612 -178.0133 60.3469 -61.9079 58.8707 -62.7691 174.9761 -172.3365 62.9534 -54.078 -49.9666 -174.6767 68.2919 65.4507 -59.2594 -176.2908 -171.5864 71.7594 -55.1519 66.2809 -50.3733 -177.2846 -48.6678 -165.322 67.7666 179.9741 0.0114 0.0171 -179.9457 -0.0272 -179.992 179.9329 -0.0319 179.1721 -0.8814 -0.786 179.1605 -179.9605 0.0759 0.0052 -179.9585 -179.7927 0.1706 0.0273 179.9906 179.8309 -0.2305 -0.0109 179.9277 -179.1921 0.8616 0.7573 -179.189 0.0203 179.9371 -179.9285 -0.0117 -179.9558 0.0257 -0.0033 179.9781 179.9381 -0.0824 0.0152 179.9947 -0.0056 -179.9423 179.9583 0.0216 0.0145 -179.9895 -179.9665 0.0296 -0.0037 179.9879 -179.9834 0.0082 -0.0109 179.9974 179.993 0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 246 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 41 41 41 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= 15225 NPrTT= 76763 LenC2= 11785 LenP2D= 36492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.75D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00293 0.00435 0.00452 0.00579 0.00832 0.00921 0.01519 0.01599 0.01782 0.01791 0.01915 0.01924 0.01978 0.01998 0.02012 0.02046 0.02060 0.02064 0.02081 0.02092 0.02096 0.02112 0.02117 0.02122 0.02150 0.02166 0.03671 0.04259 0.04324 0.04838 0.05381 0.05403 0.05711 0.06807 0.06863 0.07237 0.07291 0.08061 0.09296 0.11058 0.11779 0.12817 0.13263 0.15150 0.15891 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16025 0.16051 0.16070 0.17664 0.19259 0.21081 0.22001 0.22297 0.22476 0.22570 0.22797 0.23644 0.24506 0.24679 0.24811 0.24996 0.25000 0.25025 0.25229 0.26321 0.28051 0.29525 0.30563 0.30852 0.31662 0.32331 0.32510 0.32556 0.32619 0.32748 0.33275 0.33337 0.33362 0.33413 0.33440 0.33464 0.33595 0.33746 0.33837 0.34096 0.34156 0.34498 0.34520 0.34739 0.34742 0.34850 0.34926 0.35013 0.37617 0.39834 0.40768 0.41257 0.41348 0.43856 0.44308 0.44932 0.45818 0.45911 0.46130 0.47067 0.48221 0.52896 0.85302 RFO step: Lambda=-1.51253662D-07. 1 2 3 0.00190579 0.00000192 0.00000000 0.00000095 0.00000006 0.00000006 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 A73 A74 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 3.43031 3.42756 2.79375 2.64141 2.41548 2.79964 2.79208 2.79290 2.91752 2.89027 2.08792 2.08849 2.12451 2.09443 2.09686 2.09794 2.68241 2.69317 2.82180 2.68619 2.65463 2.69176 2.81950 2.68883 2.69639 2.06683 2.68271 2.64455 2.06988 2.06731 2.08395 2.11819 2.08699 2.08756 2.11741 2.08771 2.64855 2.06879 2.65612 2.07038 2.68460 2.06875 2.06993 1.78871 2.05224 1.97770 1.94933 1.94845 1.94265 1.90096 1.93781 1.91536 1.88872 1.87718 1.96874 1.94757 1.87172 1.90822 1.90091 1.86281 1.86305 1.90676 1.90800 1.94570 1.94430 1.89543 2.07447 2.17401 2.03471 2.16570 2.02032 2.09717 2.18240 2.01009 2.09070 2.18004 2.04435 2.05880 2.10879 2.02465 2.14974 2.09028 2.09387 2.09904 2.15887 2.01620 2.10812 2.10126 2.09341 2.08852 2.09399 2.07353 2.11567 1.92923 1.97365 1.90716 1.88769 1.87804 1.88521 1.91268 1.98211 1.91463 1.88285 1.88404 1.88480 2.12122 2.03592 2.12604 2.09389 2.09156 2.09773 2.08777 2.09890 2.09652 2.09658 2.08698 2.09962 -0.00249 3.13974 0.00119 -3.14061 -3.13908 -1.03297 1.03898 -0.01603 3.12649 -1.14149 1.01472 3.04888 2.92301 -1.20397 0.83019 1.07472 -1.04452 3.13833 -2.98931 1.17463 -0.92570 -3.05688 1.11945 -0.99132 0.99188 -1.11498 3.05744 -3.00348 1.10186 -0.92755 -0.88943 -3.06727 1.18650 1.17443 -1.00341 -3.03283 -3.09434 1.10783 -1.01260 1.08324 -0.99777 -3.11820 -0.96044 -3.04145 1.12131 -3.14028 0.00065 0.00241 -3.13985 -0.00128 3.14070 3.13930 -0.00190 3.14105 -0.00051 0.00053 -3.14103 3.14108 -0.00012 0.00010 -3.14111 -3.13947 0.00170 0.00115 -3.14086 3.14034 -0.00193 -0.00038 3.14054 3.14071 -0.00091 -0.00094 3.14063 0.00030 -3.14108 -3.14125 0.00056 3.14133 -0.00014 -0.00031 3.14141 3.14133 -0.00016 -0.00046 3.14123 -0.00024 -3.14114 3.14096 0.00006 -0.00005 -3.14154 3.14141 -0.00008 0.00009 -3.14142 3.14158 0.00007 0.00017 -3.14151 -3.14154 -0.00003 0.00006 0.00006 0.00003 0.00006 0.00008 0.00004 0.00003 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00005 -0.00002 -0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00004 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00005 0.00000 0.00004 -0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00005 0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00010 0.00004 -0.00012 0.00002 -0.00003 0.00011 -0.00001 0.00013 0.00014 0.00022 0.00012 0.00020 0.00017 0.00004 0.00004 -0.00009 -0.00013 -0.00028 -0.00006 -0.00021 0.00021 0.00010 0.00015 0.00004 -0.00005 -0.00013 -0.00009 -0.00018 -0.00005 -0.00005 -0.00001 -0.00001 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00004 0.00002 0.00004 -0.00014 -0.00003 -0.00001 0.00010 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00018 0.00016 0.00006 0.00011 0.00007 0.00011 0.00009 0.00007 -0.00001 0.00012 -0.00008 -0.00003 0.00004 -0.00006 0.00002 0.00002 0.00009 -0.00004 0.00003 0.00003 0.00005 -0.00001 0.00010 0.00009 -0.00004 0.00002 0.00005 -0.00006 0.00004 0.00003 -0.00005 0.00013 -0.00005 -0.00003 0.00010 -0.00004 0.00003 0.00000 -0.00004 0.00005 0.00002 0.00001 0.00001 -0.00019 -0.00015 -0.00009 -0.00001 -0.00015 0.00010 -0.00016 0.00000 -0.00001 -0.00004 0.00012 0.00018 -0.00024 -0.00019 0.00015 0.00010 0.00000 0.00020 0.00004 -0.00017 -0.00009 0.00022 -0.00020 0.00006 0.00003 -0.00008 0.00013 0.00005 -0.00018 0.00002 0.00015 -0.00017 0.00003 -0.00008 0.00006 0.00010 -0.00009 -0.00001 0.00009 0.00001 -0.00010 0.00012 0.00008 -0.00020 0.00010 -0.00014 0.00004 0.00009 -0.00005 -0.00004 0.00005 -0.00013 0.00002 0.00002 0.00003 0.00002 -0.00007 -0.00008 0.00002 -0.00005 0.00010 0.00009 0.00008 -0.00011 0.00002 0.00016 -0.00017 0.00002 -0.00010 0.00007 0.00002 0.00000 -0.00004 0.00004 0.00003 -0.00016 0.00007 0.00011 -0.00154 -0.00151 -0.00182 0.00042 0.00035 -0.00045 -0.00030 -0.00054 -0.00016 -0.00002 -0.00026 -0.00069 -0.00066 -0.00061 -0.00090 -0.00087 -0.00082 -0.00006 0.00010 0.00003 0.00019 0.00035 0.00028 -0.00090 -0.00082 -0.00096 -0.00096 -0.00088 -0.00102 -0.00091 -0.00083 -0.00097 -0.00016 -0.00028 -0.00012 -0.00002 -0.00014 0.00002 -0.00013 -0.00025 -0.00009 -0.00014 0.00006 -0.00020 -0.00001 -0.00002 0.00015 0.00003 0.00021 -0.00017 0.00028 -0.00023 0.00022 0.00021 0.00008 0.00003 -0.00010 -0.00017 -0.00035 -0.00009 -0.00028 0.00025 0.00012 0.00018 0.00005 0.00028 -0.00017 0.00024 -0.00021 -0.00001 -0.00005 0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00015 -0.00002 -0.00002 0.00012 0.00001 0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00002 3.43049 3.42772 2.79381 2.64152 2.41556 2.79975 2.79217 2.79297 2.91751 2.89040 2.08785 2.08846 2.12456 2.09438 2.09688 2.09796 2.68251 2.69312 2.82182 2.68622 2.65468 2.69175 2.81959 2.68892 2.69635 2.06685 2.68276 2.64449 2.06992 2.06734 2.08390 2.11832 2.08694 2.08753 2.11752 2.08767 2.64858 2.06879 2.65608 2.07042 2.68462 2.06875 2.06995 1.78852 2.05209 1.97762 1.94932 1.94830 1.94275 1.90080 1.93781 1.91535 1.88868 1.87730 1.96892 1.94733 1.87153 1.90836 1.90101 1.86281 1.86326 1.90679 1.90783 1.94561 1.94452 1.89523 2.07453 2.17404 2.03462 2.16583 2.02037 2.09699 2.18242 2.01024 2.09052 2.18007 2.04426 2.05885 2.10889 2.02456 2.14974 2.09037 2.09388 2.09894 2.15898 2.01628 2.10793 2.10136 2.09327 2.08856 2.09408 2.07347 2.11563 1.92927 1.97352 1.90717 1.88771 1.87807 1.88522 1.91261 1.98203 1.91465 1.88280 1.88414 1.88489 2.12130 2.03582 2.12607 2.09404 2.09139 2.09775 2.08767 2.09897 2.09654 2.09658 2.08694 2.09967 -0.00246 3.13958 0.00126 -3.14050 -3.14062 -1.03448 1.03716 -0.01561 3.12684 -1.14193 1.01441 3.04833 2.92285 -1.20399 0.82993 1.07403 -1.04519 3.13772 -2.99022 1.17375 -0.92652 -3.05694 1.11955 -0.99129 0.99207 -1.11463 3.05772 -3.00438 1.10104 -0.92851 -0.89039 -3.06815 1.18548 1.17352 -1.00425 -3.03380 -3.09450 1.10754 -1.01272 1.08322 -0.99791 -3.11818 -0.96057 -3.04171 1.12121 -3.14042 0.00071 0.00221 -3.13985 -0.00131 3.14085 3.13933 -0.00169 3.14089 -0.00024 0.00031 -3.14082 3.14129 -0.00004 0.00013 -3.14121 -3.13964 0.00134 0.00106 -3.14114 3.14059 -0.00181 -0.00020 3.14059 3.14098 -0.00108 -0.00070 3.14043 0.00029 -3.14113 -3.14121 0.00055 3.14136 -0.00012 -0.00031 3.14139 3.14131 -0.00016 -0.00044 3.14127 -0.00039 -3.14116 3.14094 0.00018 -0.00004 -3.14152 3.14144 -0.00004 0.00007 -3.14142 3.14155 0.00005 0.00016 -3.14153 -3.14154 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000019 0.009067 0.001906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.976888e-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 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 11 12 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 9 14 7 10 13 6 17 18 6 7 23 24 25 26 27 28 9 12 13 15 12 16 13 14 19 29 20 16 30 31 32 33 34 35 36 37 21 38 22 39 22 40 41 1.8152 1.8138 1.4784 1.3978 1.2782 1.4815 1.4775 1.4779 1.5439 1.5295 1.1049 1.1052 1.1242 1.1083 1.1096 1.1102 1.4195 1.4252 1.4932 1.4215 1.4048 1.4244 1.492 1.4229 1.4269 1.0937 1.4196 1.3994 1.0953 1.094 1.1028 1.1209 1.1044 1.1047 1.1205 1.1048 1.4015 1.0948 1.4056 1.0956 1.4206 1.0947 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 6 6 17 6 6 6 7 7 23 4 4 4 5 5 25 2 2 2 5 5 27 9 9 12 1 1 8 2 2 12 13 13 14 8 8 10 3 3 8 1 1 11 9 9 16 10 10 15 4 4 4 32 32 33 4 4 4 35 35 36 11 11 21 14 14 22 19 19 22 20 20 21 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 10 17 18 18 7 23 24 23 24 24 5 25 26 25 26 26 5 27 28 27 28 28 12 13 13 8 15 15 12 16 16 14 19 19 10 29 29 8 11 11 11 20 20 16 30 30 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37 21 38 38 22 39 39 22 40 40 21 41 41 102.4855 117.5846 113.3141 111.6881 111.6377 111.3057 108.9168 111.0283 109.7422 108.2158 107.5545 112.8007 111.5875 107.2419 109.3328 108.9141 106.7309 106.7452 109.249 109.3206 111.4804 111.4004 108.6001 118.8582 124.5616 116.5801 124.0856 115.7555 120.1589 125.0424 115.1695 119.7881 124.9072 117.1324 117.9604 120.8247 116.004 123.1713 119.7643 119.9698 120.2659 123.694 115.5196 120.7864 120.3934 119.9434 119.6632 119.9766 118.8043 121.2191 110.5365 113.0818 109.272 108.1566 107.6037 108.0143 109.5888 113.5666 109.7005 107.8793 107.9474 107.9911 121.5367 116.6499 121.8134 119.9709 119.8378 120.1913 119.6204 120.2581 120.1215 120.1251 119.5752 120.2996 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 9 9 10 10 10 7 7 17 17 17 18 18 18 6 6 6 18 18 18 6 6 6 17 17 17 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 12 12 13 13 9 9 13 13 9 9 12 12 1 1 8 8 2 2 16 16 2 2 12 12 14 14 19 19 13 13 19 19 13 13 14 14 1 1 11 11 9 9 30 30 11 11 38 38 14 14 39 39 19 19 40 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 9 9 14 14 7 7 7 10 10 6 6 6 6 6 6 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 8 15 11 20 5 27 28 12 16 5 25 26 5 25 26 32 33 34 32 33 34 35 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179.9894 -0.0043 0.0051 -179.9902 179.9995 0.0041 0.0096 -179.9951 -179.9967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.26309999999984 AuxInfo=1/0/N:17,18,21,22,5,19,20,16,15,6,7,12,10,11,8,14,9,13,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41SOO1NCCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;;s1s8;s2;;s8s10;s3s8s11;s1s11;s9;s10s15;s4;s4;s11;s14;s19;s20s21;s5;s5;s6;s6;s7;s7;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.872933 0.000000 4.415392 5.083750 0.000000 10.587796 4.797284 8.507868 0.000000 8.139820 2.332373 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294.26309999999984 AuxInfo=1/0/N:17,18,21,22,5,19,20,16,15,6,7,12,10,11,8,14,9,13,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41SOO1NCCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;;s1s8;s2;;s8s10;s3s8s11;s1s11;s9;s10s15;s4;s4;s11;s14;s19;s20s21;s5;s5;s6;s6;s7;s7;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.032583 0.000000 4.573492 5.098440 0.000000 10.798237 4.932881 8.332189 0.000000 8.343061 2.414094 6.421675 2.520160 0.000000 9.462497 3.804381 6.860816 1.481505 1.543886 0.000000 6.944512 1.478389 4.930893 3.860006 1.529467 2.537480 0.000000 2.863235 3.773345 2.399716 8.156054 5.812508 6.756821 4.318439 0.000000 1.815243 4.224585 3.714092 8.990650 6.528486 7.670319 5.142862 1.419472 0.000000 4.642185 1.397772 4.175051 6.225397 3.727571 4.983595 2.460320 2.460932 2.830324 0.000000 2.859681 6.320993 2.401109 10.345838 8.171679 8.890236 6.643101 2.588755 3.052829 5.046276 0.000000 4.163468 2.486365 2.770382 6.733901 4.393018 5.344132 2.893450 1.425162 2.449233 1.404769 3.857602 0.000000 3.295274 4.969244 1.278218 8.854768 6.705316 7.398291 5.175913 1.493231 2.578663 3.791322 1.492014 2.482993 0.000000 1.813787 6.781987 3.720691 11.188311 8.873100 9.766272 7.372135 3.061323 2.829937 5.409199 1.422866 4.481180 2.584637 0.000000 2.749210 3.677647 4.861237 8.607074 6.090226 7.415707 4.903950 2.462297 1.421473 2.445273 4.473614 2.821530 3.863955 4.158172 0.000000 4.073505 2.382493 5.046582 7.300693 4.785732 6.181277 3.739417 2.842710 2.447831 1.424417 5.294067 2.447547 4.333559 5.274503 1.399437 0.000000 11.279291 5.329826 9.134843 1.477505 3.059233 2.471944 4.494889 8.756188 9.471607 6.674599 11.041451 7.342546 9.564334 11.799475 8.953027 7.605470 0.000000 11.862057 6.194115 8.955748 1.477938 3.824068 2.448977 4.961723 9.119295 10.079291 7.403567 11.123751 7.724108 9.639076 12.083566 9.828165 8.572927 2.444936 0.000000 4.155441 7.458780 2.786004 11.104706 9.097682 9.633976 7.576607 3.864488 4.475408 6.268284 1.426866 4.973123 2.490746 2.442190 5.894420 6.656527 11.872434 11.738017 0.000000 2.742956 8.194997 4.871780 12.593927 10.291233 11.164787 8.787385 4.480462 4.154959 6.816247 2.471369 5.898535 3.871528 1.419629 5.392021 6.598079 13.211052 13.463620 2.818784 0.000000 4.638172 8.750912 4.187394 12.503455 10.470679 11.033135 8.945205 5.053865 5.406079 7.505152 2.468255 6.268521 3.798693 2.827751 6.815577 7.739192 13.260382 13.137332 1.401550 2.449104 0.000000 4.071415 9.074610 5.055651 13.193870 11.011659 11.736056 9.484962 5.301297 5.272841 7.739884 2.850074 6.658331 4.339672 2.446338 6.600132 7.711620 13.882102 13.944961 2.439409 1.405560 1.420628 0.000000 8.578183 2.669983 6.962085 2.700203 1.104881 2.170341 2.168335 6.184275 6.779015 3.994825 8.596880 4.805835 7.161432 9.218439 6.218517 4.883661 3.330671 4.017211 9.575356 10.631826 10.928413 11.408165 0.000000 8.515253 2.587801 6.945524 2.857389 1.105183 2.197621 2.148834 6.135787 6.715099 3.924441 8.560905 4.759437 7.128635 9.170649 6.139700 4.798526 2.826197 4.261995 9.549951 10.584607 10.900592 11.370104 1.782915 0.000000 9.491215 4.124961 6.653882 2.164344 2.190146 1.124244 2.810569 6.746018 7.734735 5.174865 8.748748 5.377239 7.271190 9.685495 7.588965 6.425099 2.754324 2.812304 9.416022 11.062209 10.810662 11.568074 3.098654 2.522225 0.000000 9.407217 4.090879 6.499051 2.096816 2.172856 1.108327 2.717279 6.640461 7.654736 5.114634 8.618873 5.273680 7.138706 9.573449 7.539742 6.390703 3.399514 2.568351 9.270532 10.947986 10.667689 11.439088 2.546323 3.098808 1.791570 0.000000 6.890137 2.120965 4.526502 4.160449 2.193949 2.835883 1.109610 4.192699 5.143797 2.740419 6.346143 2.837372 4.881057 7.163103 5.084843 4.063297 5.084294 5.060531 7.192907 8.556756 8.566987 9.175106 2.512918 3.086978 3.243102 2.558798 0.000000 6.896216 2.122307 4.508623 4.209878 2.193379 2.791053 1.110183 4.190065 5.148882 2.744238 6.338983 2.831364 4.871307 7.161940 5.095709 4.074941 4.726751 5.180672 7.181264 8.555785 8.557126 9.170064 3.102409 2.534964 2.601606 3.036487 1.802659 0.000000 5.005741 2.815089 2.341430 6.260878 4.145960 4.809342 2.626349 2.143387 3.415102 2.202473 4.086427 1.093720 2.596855 4.993633 3.913987 3.460981 6.988657 7.096357 4.951834 6.373217 6.326616 6.935991 4.680185 4.654716 4.750220 4.615313 2.385010 2.366231 0.000000 2.840996 4.544177 5.842264 9.459916 6.947046 8.337654 5.865820 3.453484 2.185100 3.437544 5.130408 3.916860 4.758084 4.530359 1.095334 2.162266 9.725905 10.732248 6.553933 5.583872 7.318637 6.898933 6.998196 6.913588 8.543528 8.507912 6.086290 6.100211 5.009251 0.000000 4.925870 2.564360 6.107200 7.223442 4.774745 6.273608 4.039834 3.936500 3.447528 2.174248 6.371115 3.429574 5.426627 6.272169 2.177662 1.093973 7.386619 8.583618 7.743515 7.552145 8.804244 8.717864 4.732559 4.635857 6.607974 6.602889 4.497489 4.513086 4.361721 2.508589 0.000000 10.713079 4.742149 9.001172 2.131272 2.734109 2.754260 4.187680 8.340480 8.915112 6.112673 10.738095 6.950119 9.287064 11.381416 8.266600 6.893631 1.102780 3.400478 11.674008 12.795901 13.041779 13.560084 2.907288 2.214172 3.133839 3.764721 4.914083 4.522932 6.755598 8.964486 6.561185 0.000000 11.399262 5.641301 9.091796 2.176693 3.499336 2.787718 4.743351 8.848867 9.617895 6.905223 11.036724 7.465634 9.574448 11.837562 9.180080 7.882364 1.120898 2.813955 11.808895 13.230593 13.188895 13.850701 4.051649 3.134139 2.596647 3.758636 5.416966 4.712436 7.052623 9.980216 7.737210 1.800809 0.000000 12.305485 6.309889 10.191715 2.116557 4.039989 3.416351 5.520633 9.806364 10.494611 7.679047 12.108123 8.388876 10.628221 12.858386 9.925145 8.557026 1.104388 2.636196 12.938775 14.272984 14.329428 14.952600 4.116039 3.827214 3.761721 4.204524 6.046100 5.812823 8.043445 10.661717 8.265615 1.781139 1.800483 0.000000 12.812199 7.021387 10.030774 2.121178 4.620952 3.401959 5.887239 10.111428 11.016652 8.289193 12.172029 8.704637 10.685122 13.100638 10.682880 9.387132 2.670637 1.104690 12.812406 14.488915 14.211793 14.999844 4.652380 4.951001 3.820529 3.579603 6.011941 6.177793 8.126919 11.543702 9.303320 3.643146 3.153439 2.381518 0.000000 12.085929 6.585336 8.946547 2.182656 4.283405 2.798988 5.275759 9.296437 10.327214 7.727779 11.181663 7.929350 9.710308 12.203438 10.166785 8.955171 2.793514 1.120487 11.714137 13.562950 13.107066 13.975127 4.717653 4.617115 2.701574 2.980183 5.438612 5.258763 7.221759 11.105701 9.037931 3.830311 2.702147 3.065111 1.798851 0.000000 11.703413 6.265586 8.622315 2.122650 4.040449 2.675541 4.972676 8.936319 9.954632 7.382114 10.825968 7.581207 9.361852 11.831305 9.797280 8.600661 3.398776 1.104768 11.374980 13.188123 12.763208 13.612562 4.128680 4.716869 3.166600 2.311997 4.825456 5.259558 6.890816 10.732726 8.695475 4.229421 3.828143 3.636675 1.786893 1.800191 0.000000 5.010887 7.405110 2.376838 10.634065 8.795376 9.166892 7.307728 4.111981 5.005374 6.346567 2.153073 4.970346 2.621717 3.417402 6.386531 6.954371 11.459182 11.152437 1.094754 3.912989 2.186438 3.446024 9.323623 9.308301 8.899029 8.741153 6.865458 6.849110 4.708341 7.166111 8.047829 11.357958 11.360172 12.515252 12.238685 11.072144 10.753192 0.000000 2.830654 8.711578 5.849775 13.287844 10.915703 11.885965 9.443200 5.132575 4.523123 7.314890 3.460209 6.555058 4.762385 2.182518 5.579762 6.891461 13.849939 14.227251 3.914378 1.095596 3.443854 2.173650 11.206210 11.152445 11.820580 11.717171 9.264143 9.266425 7.151309 5.555736 7.755718 13.365730 13.896942 14.901785 15.230132 14.365320 13.981506 5.008518 0.000000 5.732502 9.628540 4.822315 13.141005 11.219970 11.671292 9.707909 6.007811 6.460084 8.431938 3.458367 7.143107 4.660753 3.922485 7.876204 8.752397 13.939071 13.680818 2.170038 3.440189 1.094734 2.185760 11.707106 11.685626 11.405530 11.254432 9.286137 9.273844 7.082281 8.405136 9.827791 13.786745 13.832068 15.003403 14.765158 13.599099 13.268730 2.530333 4.347770 0.000000 4.908464 10.145963 6.123971 14.288817 12.104011 12.830521 10.578003 6.374773 6.260973 8.800026 3.945425 7.743603 5.434877 3.437166 7.542725 8.708386 14.974663 15.032769 3.433788 2.166841 2.188190 1.095361 12.492661 12.454032 12.655765 12.527101 10.265406 10.260896 8.031312 7.748577 9.689344 14.647008 14.935892 16.046190 16.089284 15.055294 14.690851 4.359314 2.497163 2.522639 0.000000 0.6530021 0.0860968 0.0766363 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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 76763 LenC2= 11748 LenP2D= 36258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.86D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1298.83996033079 -1298.15579732045 0.684163010338 -1298.93255605753 -0.776758737083 -1299.23386654298 -0.301310485440 -1299.25675013409 -0.022883591113 -1299.27350321772 -0.016753083627 -1299.27516009786 -0.001656880146 -1299.27530178479 -0.000141686931 -1299.27534025457 -0.000038469776 -1299.27534304895 -0.000002794379 -1299.27537877557 -0.000035726620 -1299.27537961335 -0.000000837778 -1299.27537662250 0.000002990845 -1299.27538279532 -0.000006172818 -1299.27538306583 -0.000000270510 -1299.27538307126 -0.000000005435 -1299.27538307142 -0.000000000154 -1299.27538307143 -0.000000000013 -1299.27538307142 0.000000000010 -1299.27538307 19 1.294740270219e+03 -6.565054436693e+03 2.210761673086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. 6.05963982e-02 1.48616502e-01 -2.96777293e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020063136 0.038214716 -0.000674317 0.008619837 0.001018831 0.000455807 0.034787507 -0.072934104 -0.000005193 0.001374829 -0.017033182 -0.011303348 0.002321952 -0.004529332 0.000947471 0.007208980 0.009645920 0.012463778 0.004804825 0.014747784 -0.001489328 -0.002247661 -0.017471385 0.000367318 0.006841550 0.004751928 -0.000055920 -0.001714319 0.008060253 -0.000203321 0.008900405 -0.011184812 0.000070478 0.007422900 -0.002064954 0.000010690 -0.025266813 0.063164682 -0.000078884 -0.005105080 -0.001073047 0.000189836 0.000136209 0.009751262 -0.000251333 -0.000868061 -0.000134961 0.000031457 -0.001084105 0.010095500 0.014430593 0.000949583 0.012583983 0.010280483 0.002309113 -0.009581717 0.000131083 -0.009771413 0.002099310 0.000128010 -0.002829593 -0.010507716 0.000289320 -0.010841658 0.002993168 0.000166636 -0.001577279 -0.005658405 -0.001576906 -0.003893414 -0.004009678 -0.000776587 0.001144471 -0.001894928 -0.005077774 0.002415371 0.002637956 -0.001116828 0.001130089 -0.004960700 0.001591126 0.000933297 -0.005307437 -0.001819214 -0.001808163 -0.001420636 -0.000000645 -0.001669860 0.001368675 0.000002715 0.002011785 0.001392305 -0.000036371 -0.000102969 0.000714541 -0.001108069 -0.001228043 -0.008570398 -0.007525678 0.001998296 -0.000166608 0.000163531 0.002166834 0.000497357 -0.000780669 -0.001434311 -0.006457364 -0.008879376 -0.001607433 -0.001398146 0.000985715 0.001489303 0.002069274 -0.000097371 -0.000548250 0.003242859 -0.000049355 -0.002043236 -0.003540888 0.000136321 -0.003262341 0.000850099 0.000064113 0.072934104 0.011563246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1299.29263928959 -1299.29267809468 -0.000038805094 -1299.29267827867 -0.000000183984 -1299.29267832813 -0.000000049461 -1299.29267842235 -0.000000094228 -1299.29267843665 -0.000000014296 -1299.29267843748 -0.000000000834 -1299.29267843751 -0.000000000023 -1299.29267843751 0.000000000000 -1299.29267844 9 1.293700075149e+03 -6.521902527678e+03 2.189759086290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.122955 -18.796389 -18.743032 -13.990358 -9.987057 -9.974168 -9.962925 -9.958325 -9.957058 -9.933415 -9.931912 -9.927612 -9.926545 -9.926195 -9.923979 -9.922954 -9.917960 -9.916700 -9.913199 -9.910120 -9.909192 -9.898089 -7.724898 -5.747655 -5.742330 -5.735064 -0.973380 -0.938292 -0.836157 -0.815381 -0.795052 -0.748862 -0.719955 -0.710711 -0.698346 -0.688437 -0.654175 -0.635841 -0.630803 -0.600044 -0.572191 -0.567294 -0.547959 -0.539808 -0.519713 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0.373989 0.380774 0.383128 0.391930 0.394971 0.395778 0.402846 0.410581 0.414420 0.423351 0.427124 0.438426 0.453127 0.467202 0.468427 0.478832 0.485064 0.486932 0.491541 0.506078 0.510328 0.523932 0.527761 0.532855 0.544201 0.567266 0.583047 0.593446 0.608848 0.613478 0.623942 0.643484 0.651147 0.665023 0.670078 0.683707 0.714918 0.742374 0.761790 0.785698 0.794253 0.802488 0.813848 0.827125 0.828622 0.831955 0.852957 0.873482 0.887732 0.905459 0.919464 0.921824 0.947992 0.951541 0.963950 0.969729 0.986211 0.988411 0.992551 1.008310 1.018008 1.028050 1.031971 1.065030 1.073330 1.083307 1.090784 1.115283 1.123905 1.133318 1.138191 1.142986 1.154795 1.171333 1.185767 1.194412 1.202910 1.225829 1.250319 1.261137 1.271610 1.283104 1.356860 1.395466 1.453534 1.474038 1.520679 1.701246 1.807389 5.096446 5.141156 5.294387 7.550877 22.250829 22.426364 22.487790 22.513414 22.543622 22.550182 22.560233 22.569933 22.593888 22.606271 22.627318 22.663454 22.667758 22.688227 22.707369 22.716168 22.769997 22.788539 31.528907 41.560870 41.567314 191.832132 121.095658 29.115925 29.117406 22.050144 15.954509 15.955989 15.953776 15.953652 15.958742 15.952519 15.952803 15.954513 15.954973 15.955455 15.958947 15.954295 15.955326 15.954251 15.952631 15.957726 15.957717 15.956236 18.391654 17.451290 17.460240 17.471242 2.526500 2.569558 1.744133 1.652760 1.523278 1.779149 1.589202 1.711842 1.617422 1.695535 1.917514 1.417966 1.623040 1.607795 1.600620 1.550127 1.577990 1.543584 1.346493 1.654452 1.332207 1.564903 1.408388 0.969687 1.419504 1.416329 1.209584 1.158747 1.267100 1.352284 1.268904 1.406380 1.056398 1.540735 1.207870 1.813856 1.576814 1.022920 1.134971 1.648966 1.449980 1.410173 1.248660 1.554548 1.383587 1.446960 1.419606 1.802404 1.151589 2.057443 1.399350 1.161430 1.483707 1.652827 2.374339 1.823686 1.656623 1.732381 1.490656 1.457676 1.647700 1.976277 1.797661 2.578712 2.123980 1.136685 1.144716 1.809678 1.272660 1.308551 1.296181 1.456546 1.181118 1.917131 1.290111 1.339454 1.246111 1.440728 1.276190 1.204037 1.355821 1.483113 1.109199 1.485424 1.549178 1.171716 1.211241 1.341897 1.747693 1.424293 1.410027 1.209795 1.519252 1.376249 1.353577 1.510574 1.255694 1.561679 1.721372 1.248120 1.548908 1.437101 1.251820 1.780566 1.678796 1.232064 1.734925 1.278158 1.303290 1.516060 1.770107 1.830319 1.161144 1.350824 1.845295 1.521123 1.677761 1.703810 1.435655 1.858119 1.768060 2.006003 1.605573 1.925660 1.841846 1.961076 1.850530 1.924954 1.886916 1.870956 1.750095 2.319576 2.120634 2.044737 1.943500 2.098077 1.557997 1.909344 1.688629 2.358200 2.128300 2.181319 2.040142 1.971206 2.621597 2.540301 1.805299 2.318709 1.573248 2.320604 2.345932 2.314538 2.818726 3.289095 2.692373 2.378681 2.681563 2.300781 2.132995 2.658208 2.356748 2.450479 2.365823 2.209865 2.466414 2.615433 2.536099 2.576763 2.693468 2.430148 2.476272 2.764974 2.907755 2.675123 2.862028 2.924258 3.010570 2.830602 2.942266 2.856122 2.898510 2.897732 2.871876 3.027414 2.838088 2.578817 2.818865 2.554953 2.578732 2.863695 2.949229 2.661953 2.787433 2.633598 3.175449 2.638400 2.654592 2.796048 2.836955 3.036485 2.721721 3.084804 2.781826 2.906693 2.727082 2.636485 2.716859 2.873357 3.243531 3.097283 3.015071 3.517831 5.194008 5.366350 13.839182 13.881342 13.877339 29.860967 57.410947 57.405749 57.402119 57.412831 57.392086 57.404091 57.405715 57.404510 57.397458 57.401876 57.405170 57.389676 57.390463 57.401399 57.397006 57.391046 57.381455 57.387023 80.072188 105.842734 105.842129 495.434001 1.293700075149D+03 PT3769.200S 2017-11-10T12:51:08.000+01:00 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 S O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.273069 -0.249914 -0.222199 -0.088820 -0.407613 -0.357725 -0.317000 0.434432 -0.406597 0.360171 0.371439 -0.504707 0.067078 -0.344040 -0.262570 -0.388783 -0.630378 -0.629769 -0.346814 -0.302536 -0.248689 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1.13819 1.14299 1.15479 1.17133 1.18577 1.19441 1.20291 1.22583 1.25032 1.26114 1.27161 1.28310 1.35686 1.39547 1.45353 1.47404 1.52068 1.70125 1.80739 5.09645 5.14116 5.29439 7.55088 22.25083 22.42636 22.48779 22.51341 22.54362 22.55018 22.56023 22.56993 22.59389 22.60627 22.62732 22.66345 22.66776 22.68823 22.70737 22.71617 22.77000 22.78854 31.52891 41.56087 41.56731 191.83213 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.12295 -18.79639 -18.74303 -13.99036 -9.98706 -9.97417 -9.96293 -9.95833 -9.95706 -9.93342 -9.93191 -9.92761 -9.92655 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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 H 1S 2S 24 H 1S 2S 25 H 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 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 0.74105 1.22732 0.97849 1.00590 1.08667 0.86827 1.79114 1.79533 1.80911 0.21141 0.21098 0.20911 0.61370 0.66545 0.83702 0.35504 0.49663 0.88083 1.13233 0.85934 0.94456 0.91105 1.01471 1.10832 1.30608 0.22708 0.29532 0.46342 1.13253 0.85917 0.97254 0.87054 1.27023 1.10878 0.98785 0.41505 0.27710 0.36871 1.15941 0.83092 0.83356 0.73177 0.89377 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AuxInfo=1/0/N:17,18,21,22,5,19,20,16,15,6,7,12,10,11,8,14,9,13,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41SOO1NCCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;;s1s8;s2;;s8s10;s3s8s11;s1s11;s9;s10s15;s4;s4;s11;s14;s19;s20s21;s5;s5;s6;s6;s7;s7;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000208152 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H19NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.26309999999984 0 1 AuxInfo=1/0/N:17,18,21,22,5,19,20,16,15,6,7,12,10,11,8,14,9,13,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41SOO1NCCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;;s1s8;s2;;s8s10;s3s8s11;s1s11;s9;s10s15;s4;s4;s11;s14;s19;s20s21;s5;s5;s6;s6;s7;s7;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19970.inp" -scrdir="/scratch/" chk=000208152-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208152 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000229 0.000045 0.104454 0.026852 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.652324e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1739.1506299303 266 616 266 83 83 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 41 41 41 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 0 294.26309999999984 AuxInfo=1/0/N:17,18,21,22,5,19,20,16,15,6,7,12,10,11,8,14,9,13,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41SOO1NCCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;;s1s8;s2;;s8s10;s3s8s11;s1s11;s9;s10s15;s4;s4;s11;s14;s19;s20s21;s5;s5;s6;s6;s7;s7;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.032584 0.000000 4.573492 5.098440 0.000000 10.798237 4.932881 8.332189 0.000000 8.343061 2.414093 6.421674 2.520160 0.000000 9.462496 3.804380 6.860816 1.481506 1.543886 0.000000 6.944512 1.478389 4.930893 3.860006 1.529467 2.537479 0.000000 2.863235 3.773345 2.399716 8.156054 5.812508 6.756820 4.318439 0.000000 1.815243 4.224585 3.714092 8.990651 6.528486 7.670319 5.142863 1.419472 0.000000 4.642186 1.397772 4.175052 6.225398 3.727571 4.983595 2.460320 2.460932 2.830324 0.000000 2.859681 6.320993 2.401110 10.345838 8.171679 8.890236 6.643101 2.588755 3.052829 5.046276 0.000000 4.163468 2.486365 2.770382 6.733902 4.393018 5.344132 2.893451 1.425161 2.449233 1.404769 3.857602 0.000000 3.295274 4.969244 1.278219 8.854768 6.705316 7.398290 5.175913 1.493231 2.578663 3.791323 1.492014 2.482993 0.000000 1.813787 6.781987 3.720691 11.188311 8.873100 9.766271 7.372135 3.061324 2.829937 5.409199 1.422866 4.481181 2.584638 0.000000 2.749210 3.677648 4.861238 8.607075 6.090227 7.415707 4.903951 2.462298 1.421472 2.445273 4.473614 2.821530 3.863955 4.158172 0.000000 4.073506 2.382493 5.046583 7.300693 4.785732 6.181276 3.739417 2.842710 2.447832 1.424417 5.294067 2.447546 4.333559 5.274504 1.399437 0.000000 11.279291 5.329825 9.134843 1.477505 3.059233 2.471945 4.494888 8.756188 9.471607 6.674599 11.041451 7.342546 9.564334 11.799475 8.953027 7.605469 0.000000 11.862057 6.194115 8.955748 1.477938 3.824069 2.448978 4.961723 9.119294 10.079292 7.403568 11.123751 7.724109 9.639077 12.083566 9.828166 8.572927 2.444937 0.000000 4.155441 7.458780 2.786004 11.104706 9.097682 9.633975 7.576607 3.864488 4.475408 6.268284 1.426866 4.973123 2.490746 2.442191 5.894420 6.656528 11.872434 11.738017 0.000000 2.742956 8.194998 4.871781 12.593927 10.291234 11.164786 8.787386 4.480462 4.154959 6.816247 2.471369 5.898535 3.871528 1.419629 5.392021 6.598080 13.211052 13.463620 2.818785 0.000000 4.638171 8.750913 4.187395 12.503456 10.470679 11.033135 8.945206 5.053865 5.406080 7.505152 2.468255 6.268521 3.798693 2.827751 6.815577 7.739193 13.260382 13.137332 1.401550 2.449105 0.000000 4.071415 9.074610 5.055652 13.193871 11.011659 11.736056 9.484963 5.301297 5.272841 7.739884 2.850074 6.658331 4.339672 2.446337 6.600132 7.711621 13.882102 13.944962 2.439410 1.405560 1.420629 0.000000 8.578183 2.669983 6.962085 2.700203 1.104881 2.170340 2.168334 6.184275 6.779016 3.994825 8.596880 4.805835 7.161432 9.218439 6.218518 4.883661 3.330670 4.017212 9.575356 10.631826 10.928413 11.408166 0.000000 8.515253 2.587800 6.945524 2.857389 1.105183 2.197621 2.148834 6.135787 6.715098 3.924441 8.560904 4.759437 7.128635 9.170649 6.139700 4.798525 2.826197 4.261996 9.549951 10.584607 10.900592 11.370104 1.782915 0.000000 9.491215 4.124961 6.653882 2.164344 2.190146 1.124245 2.810568 6.746017 7.734735 5.174865 8.748748 5.377239 7.271189 9.685495 7.588966 6.425099 2.754325 2.812304 9.416021 11.062208 10.810662 11.568074 3.098654 2.522226 0.000000 9.407217 4.090879 6.499050 2.096817 2.172856 1.108328 2.717279 6.640460 7.654736 5.114633 8.618873 5.273680 7.138705 9.573449 7.539743 6.390702 3.399515 2.568351 9.270531 10.947986 10.667689 11.439087 2.546323 3.098809 1.791570 0.000000 6.890137 2.120965 4.526502 4.160449 2.193950 2.835883 1.109610 4.192699 5.143797 2.740419 6.346142 2.837372 4.881057 7.163103 5.084844 4.063297 5.084294 5.060531 7.192906 8.556756 8.566988 9.175106 2.512918 3.086979 3.243102 2.558797 0.000000 6.896216 2.122307 4.508624 4.209878 2.193378 2.791052 1.110183 4.190065 5.148882 2.744238 6.338983 2.831365 4.871307 7.161941 5.095709 4.074941 4.726751 5.180672 7.181264 8.555785 8.557126 9.170064 3.102409 2.534964 2.601605 3.036487 1.802658 0.000000 5.005741 2.815089 2.341430 6.260878 4.145960 4.809342 2.626350 2.143386 3.415102 2.202473 4.086427 1.093720 2.596855 4.993633 3.913987 3.460981 6.988657 7.096358 4.951834 6.373217 6.326616 6.935991 4.680185 4.654716 4.750220 4.615313 2.385010 2.366231 0.000000 2.840997 4.544177 5.842264 9.459916 6.947046 8.337654 5.865820 3.453485 2.185100 3.437543 5.130408 3.916859 4.758084 4.530360 1.095333 2.162266 9.725904 10.732248 6.553933 5.583872 7.318638 6.898933 6.998196 6.913588 8.543528 8.507912 6.086290 6.100210 5.009250 0.000000 4.925871 2.564360 6.107201 7.223443 4.774745 6.273608 4.039834 3.936500 3.447529 2.174248 6.371115 3.429574 5.426627 6.272170 2.177663 1.093973 7.386618 8.583619 7.743515 7.552146 8.804245 8.717864 4.732559 4.635857 6.607974 6.602889 4.497490 4.513086 4.361721 2.508589 0.000000 10.713079 4.742149 9.001172 2.131271 2.734109 2.754259 4.187679 8.340480 8.915112 6.112673 10.738095 6.950119 9.287064 11.381416 8.266600 6.893631 1.102779 3.400478 11.674007 12.795901 13.041779 13.560084 2.907287 2.214172 3.133839 3.764721 4.914082 4.522931 6.755598 8.964486 6.561185 0.000000 11.399262 5.641301 9.091795 2.176692 3.499336 2.787718 4.743350 8.848866 9.617895 6.905222 11.036723 7.465635 9.574448 11.837562 9.180081 7.882364 1.120898 2.813955 11.808895 13.230593 13.188895 13.850701 4.051649 3.134139 2.596647 3.758637 5.416966 4.712436 7.052623 9.980215 7.737210 1.800809 0.000000 12.305486 6.309889 10.191716 2.116557 4.039989 3.416353 5.520634 9.806364 10.494611 7.679047 12.108123 8.388876 10.628221 12.858386 9.925146 8.557026 1.104388 2.636196 12.938776 14.272985 14.329429 14.952601 4.116039 3.827214 3.761722 4.204525 6.046100 5.812823 8.043446 10.661717 8.265616 1.781139 1.800484 0.000000 12.812200 7.021387 10.030774 2.121178 4.620952 3.401960 5.887239 10.111428 11.016652 8.289194 12.172029 8.704638 10.685122 13.100639 10.682881 9.387132 2.670638 1.104691 12.812407 14.488916 14.211794 14.999844 4.652380 4.951002 3.820530 3.579604 6.011941 6.177793 8.126920 11.543702 9.303320 3.643146 3.153440 2.381519 0.000000 12.085929 6.585335 8.946547 2.182655 4.283404 2.798989 5.275759 9.296436 10.327213 7.727778 11.181663 7.929350 9.710308 12.203438 10.166785 8.955170 2.793514 1.120486 11.714137 13.562950 13.107066 13.975127 4.717653 4.617115 2.701574 2.980183 5.438612 5.258763 7.221759 11.105700 9.037931 3.830311 2.702147 3.065111 1.798852 0.000000 11.703413 6.265586 8.622314 2.122650 4.040450 2.675542 4.972676 8.936319 9.954632 7.382114 10.825968 7.581208 9.361852 11.831306 9.797280 8.600661 3.398777 1.104768 11.374979 13.188123 12.763208 13.612563 4.128680 4.716870 3.166600 2.311997 4.825456 5.259558 6.890816 10.732726 8.695475 4.229421 3.828143 3.636676 1.786893 1.800191 0.000000 5.010886 7.405109 2.376838 10.634065 8.795376 9.166891 7.307728 4.111981 5.005374 6.346566 2.153073 4.970346 2.621716 3.417401 6.386531 6.954370 11.459182 11.152436 1.094753 3.912989 2.186438 3.446025 9.323623 9.308300 8.899028 8.741152 6.865458 6.849110 4.708340 7.166111 8.047829 11.357957 11.360171 12.515252 12.238685 11.072143 10.753191 0.000000 2.830653 8.711578 5.849775 13.287844 10.915703 11.885964 9.443201 5.132576 4.523123 7.314890 3.460209 6.555058 4.762385 2.182517 5.579762 6.891462 13.849939 14.227251 3.914379 1.095596 3.443855 2.173650 11.206210 11.152445 11.820580 11.717171 9.264143 9.266426 7.151309 5.555736 7.755718 13.365730 13.896942 14.901786 15.230132 14.365319 13.981506 5.008518 0.000000 5.732501 9.628540 4.822316 13.141005 11.219970 11.671292 9.707910 6.007812 6.460084 8.431938 3.458367 7.143107 4.660754 3.922484 7.876203 8.752397 13.939071 13.680819 2.170038 3.440189 1.094733 2.185760 11.707106 11.685626 11.405530 11.254432 9.286137 9.273845 7.082281 8.405136 9.827791 13.786745 13.832068 15.003404 14.765159 13.599099 13.268730 2.530334 4.347770 0.000000 4.908464 10.145963 6.123971 14.288817 12.104012 12.830520 10.578003 6.374773 6.260974 8.800026 3.945425 7.743604 5.434877 3.437166 7.542725 8.708386 14.974663 15.032770 3.433788 2.166841 2.188190 1.095361 12.492661 12.454032 12.655765 12.527101 10.265406 10.260896 8.031312 7.748578 9.689345 14.647008 14.935892 16.046191 16.089285 15.055294 14.690851 4.359314 2.497163 2.522638 0.000000 C18H19NO2S 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 0 294.26309999999984 AuxInfo=1/0/N:17,18,21,22,5,19,20,16,15,6,7,12,10,11,8,14,9,13,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41SOO1NCCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;;s1s8;s2;;s8s10;s3s8s11;s1s11;s9;s10s15;s4;s4;s11;s14;s19;s20s21;s5;s5;s6;s6;s7;s7;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6530021 0.0860968 0.0766363 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= 15225 NPrTT= 76763 LenC2= 11748 LenP2D= 36258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.86D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1298.85886639913 -1298.08136578820 0.777500610930 -1298.90797507312 -0.826609284924 -1299.23279784537 -0.324822772246 -1299.24516453997 -0.012366694607 -1299.28995039435 -0.044785854378 -1299.29209672074 -0.002146326389 -1299.29232986061 -0.000233139869 -1299.29239146191 -0.000061601300 -1299.29239533817 -0.000003876256 -1299.29267239563 -0.000277057463 -1299.29267365868 -0.000001263048 -1299.29267170756 0.000001951120 -1299.29267607115 -0.000004363593 -1299.29267634566 -0.000000274506 -1299.29267635177 -0.000000006113 -1299.29267635185 -0.000000000082 -1299.29267635196 -0.000000000103 -1299.29267635190 0.000000000052 -1299.29267635 19 1.293700073045e+03 -6.521902445279e+03 2.189759065952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652504 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= 650000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 8.18D+02 1.98D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.46D+02 3.12D+00. 123 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.50D+00 1.28D-01. 123 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 7.06D-04 3.38D-03. 87 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.88D-07 3.35D-05. 17 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.36D-11 3.75D-07. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 3.79D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 598 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.258 -25.837 246.832 1.947 -0.998 111.088 613.542 -5.849 583.976 4.796 -7.475 178.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4588.700S 2017-11-10T13:11:17.000+01:00 -88.12296 -18.79639 -18.74303 -13.99035 -9.98706 -9.97417 -9.96293 -9.95833 -9.95706 -9.93341 -9.93191 -9.92761 -9.92654 -9.92619 -9.92398 -9.92295 -9.91796 -9.91670 -9.91320 -9.91012 -9.90919 -9.89809 -7.72490 -5.74766 -5.74233 -5.73507 -0.97338 -0.93829 -0.83616 -0.81538 -0.79505 -0.74886 -0.71996 -0.71071 -0.69834 -0.68844 -0.65417 -0.63584 -0.63080 -0.60005 -0.57219 -0.56729 -0.54796 -0.53981 -0.51971 -0.50189 -0.49616 -0.45691 -0.44648 -0.44371 -0.43503 -0.42909 -0.42208 -0.41062 -0.40401 -0.39860 -0.39578 -0.39152 -0.38447 -0.37193 -0.36721 -0.36510 -0.35298 -0.34619 -0.34337 -0.33621 -0.32916 -0.32901 -0.32472 -0.32217 -0.31740 -0.31034 -0.30673 -0.30075 -0.29290 -0.28735 -0.26926 -0.24334 -0.23681 -0.22490 -0.20374 -0.19013 -0.16116 -0.10438 -0.05736 -0.04872 -0.03977 -0.00857 0.01221 0.02313 0.04666 0.07098 0.07878 0.08643 0.09899 0.10831 0.10982 0.11238 0.11817 0.12028 0.12313 0.13144 0.13459 0.14142 0.14607 0.14851 0.15192 0.15459 0.16350 0.17047 0.17395 0.18316 0.18627 0.18782 0.19680 0.19767 0.20492 0.21048 0.21208 0.21897 0.22806 0.23395 0.23898 0.24476 0.24857 0.25019 0.25630 0.25759 0.26460 0.26795 0.27554 0.28500 0.28695 0.28941 0.29823 0.30249 0.31637 0.32016 0.32227 0.32375 0.32832 0.34348 0.34719 0.34828 0.35226 0.35433 0.35743 0.36278 0.36400 0.36864 0.37117 0.37399 0.38077 0.38313 0.39196 0.39496 0.39576 0.40284 0.41058 0.41442 0.42335 0.42712 0.43842 0.45313 0.46721 0.46842 0.47883 0.48506 0.48695 0.49154 0.50607 0.51031 0.52392 0.52777 0.53285 0.54420 0.56727 0.58305 0.59344 0.60885 0.61348 0.62394 0.64349 0.65114 0.66502 0.67007 0.68370 0.71492 0.74236 0.76179 0.78570 0.79426 0.80248 0.81384 0.82712 0.82861 0.83195 0.85296 0.87348 0.88773 0.90546 0.91947 0.92183 0.94799 0.95154 0.96396 0.96973 0.98622 0.98841 0.99256 1.00832 1.01801 1.02807 1.03197 1.06503 1.07335 1.08331 1.09078 1.11529 1.12391 1.13333 1.13819 1.14299 1.15481 1.17134 1.18577 1.19441 1.20292 1.22583 1.25033 1.26114 1.27162 1.28311 1.35686 1.39546 1.45354 1.47404 1.52068 1.70124 1.80739 5.09644 5.14114 5.29438 7.55087 22.25083 22.42637 22.48779 22.51341 22.54362 22.55018 22.56023 22.56993 22.59389 22.60627 22.62732 22.66346 22.66776 22.68823 22.70737 22.71617 22.77000 22.78854 31.52891 41.56087 41.56732 191.83213 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 S O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.216539 -0.262203 -0.262512 -0.079393 -0.420752 -0.330044 -0.297807 0.431346 -0.362835 0.350713 0.374051 -0.481886 0.059581 -0.308584 -0.264277 -0.375460 -0.625189 -0.614809 -0.339664 -0.293501 -0.246145 -0.220954 0.234019 0.222878 0.172495 0.206334 0.212931 0.209199 0.304484 0.246125 0.260725 0.236674 0.185453 0.221072 0.223339 0.187153 0.225754 0.286014 0.246059 0.236982 0.236093 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 N C C C C C C C C C C C C C C C C C C 0.216539 -0.262203 -0.262512 -0.079393 0.036145 0.048784 0.124324 0.431346 -0.362835 0.350713 0.374051 -0.177402 0.059581 -0.308584 -0.018152 -0.114735 0.018009 0.021437 -0.053650 -0.047442 -0.009163 0.015139 0.00000 1.04142241e-01 2.08361954e-01 2.68235092e-01 3.65258370e+02 -2.58374502e+01 2.46832277e+02 1.94723591e+00 -9.97615844e-01 1.11088300e+02 -3.8644 -0.0016 -0.0015 -0.0012 4.6408 7.7021 16.6043 30.1917 37.8587 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5980 29.6214 37.8305 40.4725 69.5880 106.1484 109.7909 122.0577 132.0045 156.9715 168.5703 170.9935 213.7512 217.9590 224.0643 250.0478 286.3545 322.5624 326.2652 334.7385 350.3579 399.6282 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