Gaussian 09 GINC-KIMIK2073 CBGUSER 000005495 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.2477999999998 0 1 AuxInfo=1/0/N:19,10,11,16,22,20,21,17,18,13,7,15,8,12,9,14,6,5,3,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:42SOO1O1NNCC3C3CCC3CC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s5s8;s7;s7;s3s6s8;s2s5;s4s5s6;s1;s2;s15;s15;s16;s17;s18;s20s21;s7;s10;s10;s10;s11;s11;s11;s13;s13;s6;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6699.inp" -scrdir="/scratch/" chk=000005495.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005495 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 16 16 16 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 10 10 10 11 11 11 13 13 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 9 15 13 16 12 14 9 13 14 12 14 32 8 10 11 23 9 12 24 25 26 27 28 29 30 31 17 18 19 33 34 20 35 21 36 37 38 39 22 40 22 41 42 1.758 1.7788 1.4196 1.4213 1.2291 1.2339 1.4057 1.4666 1.4067 1.3778 1.3888 1.0161 1.509 1.5219 1.5228 1.085 1.3527 1.4949 1.0931 1.0962 1.0976 1.0941 1.094 1.0964 1.0944 1.0973 1.3966 1.3966 1.5138 1.0957 1.0957 1.3949 1.0861 1.3948 1.0874 1.0935 1.0951 1.095 1.3948 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 13 12 12 14 8 8 8 10 10 11 7 7 9 1 1 5 7 7 7 24 24 25 7 7 7 27 27 28 3 3 6 2 2 2 5 5 30 4 4 5 1 1 17 2 2 2 19 19 33 15 15 20 15 15 21 16 16 16 37 37 38 17 17 22 18 18 22 20 20 21 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 15 16 13 14 14 14 32 32 10 11 23 11 23 23 9 12 12 5 8 8 24 25 26 25 26 26 27 28 29 28 29 29 6 8 8 5 30 31 30 31 31 5 6 6 17 18 18 19 33 34 33 34 34 20 35 35 21 36 36 37 38 39 38 39 39 22 40 40 22 41 41 21 42 42 98.026 111.5113 119.0461 121.9073 119.0466 126.9018 116.6196 116.4771 109.9211 110.4276 112.3675 111.2914 103.4105 109.2491 127.6745 113.4757 118.7998 117.7889 120.3329 121.8604 114.6847 111.7847 109.3085 108.431 105.3927 106.7664 112.3017 113.6519 109.5732 107.6243 107.3276 105.9887 122.7545 121.8166 115.4254 108.6502 112.9696 107.8228 113.4112 107.899 105.7971 124.6498 120.2754 115.0746 120.1441 120.1118 119.7441 109.0105 109.7739 109.7318 109.723 109.6159 108.9742 120.133 121.5411 118.3249 120.1309 121.2102 118.6492 110.9655 110.5866 110.6094 108.851 108.8498 106.8644 119.9964 120.0114 119.9922 119.9952 120.0186 119.9859 120.0005 120.0011 119.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 16 16 16 13 13 13 13 13 14 14 9 9 9 14 14 14 9 9 13 13 14 14 32 32 12 12 32 32 10 10 11 11 23 23 8 8 8 11 11 11 23 23 23 8 8 8 10 10 10 23 23 23 7 7 12 12 7 7 9 9 1 1 18 18 1 1 17 17 2 2 2 33 33 33 34 34 34 15 15 35 35 15 15 36 36 17 17 40 40 18 18 41 41 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 9 9 15 15 13 13 13 16 16 16 9 9 9 9 13 13 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 8 17 18 5 30 31 19 33 34 1 8 1 8 2 30 31 2 30 31 4 6 4 6 3 8 3 8 4 5 4 5 9 12 9 12 9 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 5 1 5 3 6 3 6 20 35 20 35 21 36 21 36 37 38 39 37 38 39 37 38 39 22 40 22 40 22 41 22 41 21 42 21 42 20 42 20 42 -118.4966 59.9967 60.0036 -120.0216 -178.5342 -51.7706 64.7711 -179.9978 -59.788 59.9488 -1.2174 -179.6863 178.7882 0.3194 90.0043 -36.5048 -153.3498 -90.0012 143.4897 26.6447 -179.6079 0.5541 0.3977 -179.4402 179.3797 -1.2881 -0.1482 179.1841 -179.8298 0.0158 -0.3014 179.5443 118.5016 -58.8674 -118.3287 64.3022 3.9261 -173.443 78.614 -45.3322 -163.3144 -44.0471 -167.9933 74.0245 -161.219 74.8348 -43.1474 45.1863 -77.2867 164.3623 167.5555 45.0825 -73.2685 -78.8824 158.6446 40.2936 2.6655 -178.9039 179.9116 -1.6579 -0.9676 179.6933 -178.5914 2.0694 179.9879 0.3538 0.013 -179.6211 -179.981 -1.1323 -0.0061 178.8427 -179.9148 -59.0147 59.1714 59.844 -179.2559 -61.0698 -59.7899 61.1101 179.2962 -0.0148 -179.9238 179.631 -0.2781 0.0009 179.7819 -178.8771 0.9039 0.0095 -179.9433 179.9186 -0.0342 -0.0025 179.9502 -179.7837 0.1691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 252 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= 15576 NPrTT= 78336 LenC2= 13899 LenP2D= 43540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.04D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00310 0.00444 0.00476 0.00610 0.00808 0.00963 0.01131 0.01346 0.01397 0.01479 0.01727 0.01879 0.01897 0.01986 0.02139 0.02143 0.02152 0.02156 0.02157 0.02159 0.02166 0.02259 0.02504 0.03224 0.03831 0.04296 0.04866 0.05439 0.05511 0.05585 0.05684 0.05755 0.05768 0.05794 0.05803 0.05863 0.06211 0.07582 0.07946 0.11158 0.11325 0.13573 0.13752 0.15141 0.15795 0.15878 0.15973 0.15999 0.16000 0.16000 0.16000 0.16003 0.16008 0.16009 0.16021 0.16042 0.16118 0.16189 0.18317 0.18534 0.21461 0.21940 0.22004 0.22112 0.22939 0.23870 0.24126 0.24810 0.24967 0.25125 0.25282 0.25733 0.26248 0.27160 0.28160 0.28845 0.30090 0.30706 0.30921 0.31580 0.32800 0.33960 0.34020 0.34090 0.34118 0.34166 0.34201 0.34250 0.34291 0.34318 0.34348 0.34415 0.34514 0.34942 0.35108 0.35207 0.35269 0.35270 0.35324 0.36235 0.36924 0.38715 0.40711 0.40928 0.42156 0.42458 0.42633 0.43782 0.44844 0.45262 0.46238 0.46379 0.46539 0.46995 0.48493 0.52203 0.63327 0.87744 0.90485 RFO step: Lambda=-1.10341296D-07. 1 2 3 0.00136262 0.00000103 0.00000000 0.00000046 0.00000011 0.00000011 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 3.50804 3.51457 2.77466 2.79413 2.39380 2.38124 2.68218 2.76455 2.69567 2.68394 2.63331 1.93706 2.88530 2.93612 2.93611 2.08718 2.61765 2.79483 2.08290 2.08948 2.08972 2.08812 2.08354 2.08950 2.08662 2.08917 2.66948 2.66994 2.88685 2.09960 2.10071 2.67193 2.07049 2.67348 2.06967 2.08820 2.08598 2.08522 2.67461 2.07064 2.67178 2.07013 2.07022 1.76930 1.95189 2.14996 2.12342 2.00377 2.23600 2.02795 2.01917 1.94740 1.94582 1.86944 1.94426 1.87252 1.87995 2.16544 2.05419 2.06355 2.01708 2.12138 2.14321 1.93617 1.94221 1.91106 1.89724 1.89165 1.88408 1.93980 1.93157 1.91273 1.90048 1.88538 1.89269 2.07443 2.19924 2.00942 1.87839 1.92606 1.92274 1.91672 1.87213 1.94584 2.15072 2.14287 1.98959 2.11281 2.05085 2.11846 1.87511 1.90208 1.91397 1.94116 1.93803 1.89318 2.07349 2.09493 2.11458 2.08026 2.09984 2.10305 1.92380 1.93113 1.92724 1.89214 1.89328 1.89533 2.10438 2.08273 2.09603 2.09746 2.08643 2.09920 2.09203 2.09620 2.09495 -1.94560 1.25343 0.91800 -2.27256 2.91411 -1.27778 0.87834 -3.13671 -1.03162 1.03834 0.17348 -3.02635 -3.09209 -0.00873 1.43225 -0.66497 -2.78234 -1.59314 2.59283 0.47546 3.13088 -0.01153 -0.12497 3.01581 -3.11928 0.03646 0.00891 -3.11853 3.13655 -0.00423 0.00831 -3.13248 2.08280 -1.05566 -2.01415 1.13058 0.03837 -3.10008 1.12158 -0.99310 -3.07455 -1.06553 3.10297 1.02153 -3.11905 1.04945 -1.03199 1.00712 -1.10690 3.08975 -3.08808 1.08110 -1.00545 -1.03905 3.13012 1.04358 -0.01602 -3.09597 3.12242 0.04247 -0.04087 3.08541 3.10367 -0.05324 3.10941 -0.01188 0.01869 -3.10261 -3.09237 0.05841 0.00009 -3.13232 3.12607 -1.06444 1.03446 1.04585 3.13853 -1.04575 -1.06423 1.02845 3.12735 -0.02133 3.13073 3.09973 -0.03140 -0.01649 3.13973 3.11590 -0.01106 0.00533 -3.13595 3.13638 -0.00491 0.01385 -3.12805 3.14070 -0.00120 -0.00001 -0.00004 -0.00009 -0.00002 -0.00001 -0.00003 0.00002 -0.00004 0.00005 0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 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0.00007 0.00003 -0.00004 0.00001 -0.00003 0.00008 -0.00004 0.00006 -0.00011 0.00004 0.00010 -0.00013 0.00003 -0.00007 0.00006 0.00007 0.00005 0.00004 -0.00015 -0.00005 0.00006 -0.00001 -0.00016 0.00017 -0.00004 0.00000 -0.00003 0.00006 0.00002 0.00005 -0.00007 -0.00013 0.00020 -0.00008 -0.00003 -0.00003 0.00016 -0.00004 0.00007 -0.00012 0.00005 -0.00011 0.00006 0.00004 -0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00003 -0.00011 0.00110 0.00103 -0.00210 -0.00211 -0.00194 0.00129 0.00121 0.00114 -0.00072 -0.00058 -0.00043 -0.00029 0.00114 0.00103 0.00098 0.00086 0.00076 0.00071 -0.00038 0.00017 -0.00011 0.00044 -0.00040 -0.00031 -0.00001 0.00007 0.00069 0.00014 0.00030 -0.00024 -0.00051 -0.00080 -0.00040 -0.00069 -0.00040 -0.00069 -0.00052 -0.00061 -0.00062 -0.00044 -0.00054 -0.00054 -0.00065 -0.00074 -0.00074 0.00076 0.00070 0.00081 0.00068 0.00062 0.00073 0.00083 0.00078 0.00089 -0.00005 -0.00019 0.00025 0.00010 0.00054 0.00045 0.00027 0.00018 -0.00002 -0.00004 0.00005 0.00003 0.00004 -0.00004 -0.00004 -0.00011 0.00002 0.00001 0.00001 0.00009 0.00008 0.00009 0.00023 0.00022 0.00022 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00005 0.00010 -0.00005 -0.00001 -0.00005 -0.00001 0.00006 0.00003 0.00002 -0.00001 -0.00004 -0.00011 -0.00030 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 0.00005 0.00002 -0.00001 0.00002 0.00006 -0.00003 -0.00012 0.00004 0.00005 0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00002 0.00011 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00002 0.00006 0.00003 0.00006 -0.00007 0.00001 -0.00014 -0.00007 -0.00004 0.00027 -0.00006 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00013 0.00006 0.00014 -0.00016 0.00005 -0.00008 0.00009 0.00006 0.00007 0.00005 -0.00019 -0.00005 0.00005 0.00000 -0.00006 0.00018 -0.00008 0.00005 -0.00007 -0.00003 0.00005 0.00002 -0.00007 -0.00011 0.00021 -0.00010 -0.00004 0.00003 0.00003 -0.00005 0.00008 -0.00005 0.00006 -0.00009 0.00003 0.00006 -0.00005 -0.00002 -0.00002 0.00003 -0.00004 0.00000 0.00003 0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00024 0.00032 0.00048 0.00041 0.00037 0.00051 0.00054 0.00159 0.00153 0.00150 -0.00126 -0.00134 -0.00059 -0.00067 0.00069 0.00047 0.00052 0.00006 -0.00016 -0.00011 -0.00066 0.00044 -0.00004 0.00106 -0.00059 -0.00070 0.00013 0.00003 0.00135 0.00026 0.00063 -0.00046 -0.00065 -0.00067 -0.00045 -0.00048 -0.00047 -0.00050 -0.00037 -0.00049 -0.00051 -0.00038 -0.00049 -0.00052 -0.00053 -0.00064 -0.00067 0.00067 0.00058 0.00072 0.00064 0.00055 0.00069 0.00073 0.00064 0.00079 0.00007 0.00016 0.00010 0.00019 0.00035 0.00046 0.00033 0.00044 0.00001 0.00002 0.00008 0.00009 0.00000 -0.00007 -0.00007 -0.00015 -0.00007 -0.00008 -0.00006 -0.00006 -0.00006 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00005 0.00007 0.00012 -0.00006 -0.00003 -0.00007 -0.00004 0.00007 0.00004 0.00002 -0.00001 3.50801 3.51445 2.77437 2.79412 2.39378 2.38120 2.68216 2.76452 2.69572 2.68396 2.63330 1.93708 2.88536 2.93609 2.93599 2.08722 2.61770 2.79484 2.08291 2.08944 2.08975 2.08809 2.08357 2.08952 2.08672 2.08921 2.66949 2.66995 2.88685 2.09960 2.10071 2.67192 2.07051 2.67344 2.06969 2.08821 2.08598 2.08522 2.67460 2.07065 2.67178 2.07012 2.07022 1.76930 1.95179 2.14994 2.12348 2.00380 2.23606 2.02789 2.01918 1.94727 1.94575 1.86940 1.94452 1.87246 1.87998 2.16546 2.05418 2.06354 2.01706 2.12141 2.14320 1.93620 1.94208 1.91112 1.89738 1.89149 1.88413 1.93973 1.93165 1.91279 1.90054 1.88543 1.89249 2.07438 2.19929 2.00943 1.87832 1.92625 1.92266 1.91677 1.87205 1.94581 2.15077 2.14289 1.98952 2.11269 2.05106 2.11836 1.87507 1.90211 1.91400 1.94112 1.93811 1.89313 2.07356 2.09484 2.11461 2.08032 2.09979 2.10303 1.92377 1.93115 1.92720 1.89214 1.89330 1.89535 2.10438 2.08269 2.09607 2.09747 2.08642 2.09920 2.09200 2.09626 2.09493 -1.94536 1.25375 0.91848 -2.27215 2.91448 -1.27727 0.87888 -3.13512 -1.03009 1.03984 0.17222 -3.02769 -3.09267 -0.00940 1.43294 -0.66450 -2.78182 -1.59308 2.59267 0.47536 3.13022 -0.01108 -0.12502 3.01687 -3.11987 0.03577 0.00904 -3.11851 3.13790 -0.00398 0.00894 -3.13295 2.08215 -1.05633 -2.01460 1.13010 0.03790 -3.10058 1.12120 -0.99359 -3.07506 -1.06591 3.10248 1.02101 -3.11958 1.04881 -1.03266 1.00778 -1.10632 3.09047 -3.08744 1.08164 -1.00475 -1.03832 3.13076 1.04437 -0.01595 -3.09581 3.12251 0.04266 -0.04052 3.08587 3.10400 -0.05280 3.10942 -0.01186 0.01877 -3.10252 -3.09237 0.05834 0.00002 -3.13246 3.12599 -1.06452 1.03440 1.04580 3.13847 -1.04580 -1.06424 1.02843 3.12735 -0.02134 3.13073 3.09970 -0.03141 -0.01649 3.13978 3.11597 -0.01094 0.00527 -3.13599 3.13630 -0.00495 0.01391 -3.12802 3.14072 -0.00121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000015 0.006043 0.001363 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.025970e-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 5 5 5 6 6 6 7 7 7 7 8 8 10 10 10 11 11 11 13 13 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 9 15 13 16 12 14 9 13 14 12 14 32 8 10 11 23 9 12 24 25 26 27 28 29 30 31 17 18 19 33 34 20 35 21 36 37 38 39 22 40 22 41 42 1.8564 1.8598 1.4683 1.4786 1.2667 1.2601 1.4193 1.4629 1.4265 1.4203 1.3935 1.025 1.5268 1.5537 1.5537 1.1045 1.3852 1.479 1.1022 1.1057 1.1058 1.105 1.1026 1.1057 1.1042 1.1055 1.4126 1.4129 1.5277 1.1111 1.1116 1.4139 1.0957 1.4147 1.0952 1.105 1.1039 1.1035 1.4153 1.0957 1.4138 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 9 9 13 12 12 14 8 8 8 10 10 11 7 7 9 1 1 5 7 7 7 24 24 25 7 7 7 27 27 28 3 3 6 2 2 2 5 5 30 4 4 5 1 1 17 2 2 2 19 19 33 15 15 20 15 15 21 16 16 16 37 37 38 17 17 22 18 18 22 20 20 21 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 15 16 13 14 14 14 32 32 10 11 23 11 23 23 9 12 12 5 8 8 24 25 26 25 26 26 27 28 29 28 29 29 6 8 8 5 30 31 30 31 31 5 6 6 17 18 18 19 33 34 33 34 34 20 35 35 21 36 36 37 38 39 38 39 39 22 40 40 22 41 41 21 42 42 101.3735 111.8348 123.1838 121.6632 114.8074 128.1132 116.1931 115.6897 111.578 111.487 107.1112 111.3978 107.2877 107.7132 124.0706 117.6963 118.2328 115.5701 121.5463 122.7971 110.9342 111.2803 109.4956 108.704 108.3836 107.9498 111.1425 110.6707 109.5913 108.8894 108.0243 108.4429 118.8561 126.0069 115.1314 107.6237 110.3551 110.1648 109.8198 107.265 111.4883 123.2274 122.7774 113.9951 121.0548 117.5051 121.3789 107.4356 108.9813 109.6625 111.2205 111.041 108.4713 118.8024 120.0307 121.1564 119.1899 120.3121 120.4959 110.2255 110.6454 110.4224 108.4116 108.4767 108.5945 120.5724 119.3315 120.0934 120.1758 119.5434 120.2755 119.8646 120.1037 120.0318 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 16 16 16 13 13 13 13 13 14 14 9 9 9 14 14 14 9 9 13 13 14 14 32 32 12 12 32 32 10 10 11 11 23 23 8 8 8 11 11 11 23 23 23 8 8 8 10 10 10 23 23 23 7 7 12 12 7 7 9 9 1 1 18 18 1 1 17 17 2 2 2 33 33 33 34 34 34 15 15 35 35 15 15 36 36 17 17 40 40 18 18 41 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 9 9 15 15 13 13 13 16 16 16 9 9 9 9 13 13 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 8 17 18 5 30 31 19 33 34 1 8 1 8 2 30 31 2 30 31 4 6 4 6 3 8 3 8 4 5 4 5 9 12 9 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-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2477999999998 AuxInfo=1/0/N:19,10,11,16,22,20,21,17,18,13,7,15,8,12,9,14,6,5,3,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:42SOO1O1NNCC3C3CCC3CC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s5s8;s7;s7;s3s6s8;s2s5;s4s5s6;s1;s2;s15;s15;s16;s17;s18;s20s21;s7;s10;s10;s10;s11;s11;s11;s13;s13;s6;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.421894 0.000000 5.089593 6.126957 0.000000 5.053472 3.387838 4.564728 0.000000 2.714990 2.344768 4.046598 2.339879 0.000000 4.495764 4.363485 2.289421 2.275809 2.358737 0.000000 3.179891 5.609934 2.765039 5.597041 3.847823 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3.550752 3.532489 1.104983 3.492918 5.726488 5.182599 3.245983 7.008043 3.404407 3.467532 7.246040 3.726244 3.806748 3.921679 2.511162 3.859386 4.387945 3.796493 0.000000 5.073236 6.559736 2.483806 6.360302 5.093065 4.201672 2.199799 2.834085 4.076404 2.837616 1.102563 2.883430 6.405274 5.196339 4.778942 8.021742 5.004515 5.062100 8.417353 5.456649 5.531816 5.710497 3.087944 2.659664 3.858730 3.173115 1.795959 0.000000 4.854718 7.106470 4.028482 7.524489 5.806445 5.522320 2.188324 3.496935 4.515444 2.787486 1.105716 4.167678 6.961097 6.288263 4.336651 8.520443 4.903138 4.118605 8.894133 5.208248 4.506596 5.032696 2.489821 3.154150 3.798017 2.557050 1.788768 1.791539 0.000000 2.588171 2.122024 6.126003 3.723492 2.110649 4.446880 5.175254 4.083742 2.716976 6.104375 6.234294 4.862947 1.104190 3.314238 3.869095 2.811716 4.077547 5.106050 4.161740 5.441388 6.243155 6.386998 4.892848 6.652084 5.737751 6.936157 5.972525 6.763295 7.058198 0.000000 4.087766 2.120670 5.975293 2.266713 2.079047 3.843293 5.926923 4.532594 3.386409 6.775986 6.881718 4.759616 1.105543 2.463829 5.199162 2.626563 5.061370 6.553096 4.045222 6.355165 7.590619 7.509074 5.961240 7.055860 6.450787 7.756905 6.644229 7.146627 7.854155 1.826415 0.000000 5.615478 5.036202 2.491327 2.523696 3.287181 1.025050 4.649266 3.369790 3.764052 5.044767 5.130900 2.086419 4.481276 2.056924 6.322945 6.246392 6.178971 7.444211 7.045295 7.201634 8.319311 8.210023 5.480294 4.590008 5.161671 6.104002 5.316695 4.674195 6.170688 5.320102 4.461622 0.000000 5.388064 2.118807 7.700835 3.845947 3.925055 5.603954 7.570962 6.254572 5.064630 8.685466 8.228762 6.521608 2.680376 4.284110 5.892127 1.111058 5.290458 7.241886 2.190179 6.267772 7.970668 7.551451 7.502663 9.004150 8.511745 9.598237 7.701494 8.533355 9.194897 3.212212 2.386700 6.120717 0.000000 4.519383 2.127935 8.072017 4.921048 4.080354 6.226036 7.255458 6.172983 4.839647 8.424180 7.978914 6.832051 2.694223 4.961085 4.957636 1.111649 4.555211 6.166480 2.188362 5.535613 6.907195 6.640738 6.927761 8.950794 8.209126 9.208374 7.410619 8.504350 8.813247 2.611868 2.941004 6.957506 1.803567 0.000000 2.990721 2.316271 5.650795 4.888167 3.210933 4.694244 4.526337 3.814774 3.011564 6.018573 4.685281 4.636400 3.199632 4.158761 2.178341 3.388154 1.095658 3.451566 3.455800 2.191499 3.933691 3.455558 4.308701 6.513538 6.276376 6.646418 3.872480 5.246100 5.481029 3.484983 4.179355 5.544349 4.291713 3.796430 0.000000 2.911916 5.919808 6.655208 7.840854 5.502178 6.817753 3.827627 4.516368 4.278594 4.813921 4.208288 5.957473 5.866329 6.733147 2.181218 6.930470 3.453308 1.095224 7.337710 3.924899 2.184870 3.446679 2.785593 5.812982 4.992695 4.744389 3.933971 5.303182 4.144708 5.381905 6.939099 7.801087 7.862143 6.723775 4.351016 0.000000 6.438017 3.394904 9.242402 6.048909 5.738496 7.432245 8.763754 7.675392 6.524740 10.105190 9.114571 8.119981 4.595741 6.282969 6.265076 2.173019 5.335108 7.419883 1.105026 5.806197 7.747125 7.031115 8.549898 10.519549 10.098497 10.879773 8.335040 9.522341 9.977854 4.910102 4.728770 7.992235 2.532985 2.537372 4.516503 8.225563 0.000000 5.158909 2.685628 8.212018 5.863357 4.961391 6.710303 7.393489 6.490879 5.411693 8.821686 7.627683 7.119608 4.061393 5.733947 4.649174 2.177460 3.634835 5.738041 1.103851 4.029097 5.978401 5.240581 7.109082 9.306126 8.919733 9.500473 6.782078 8.127358 8.416333 4.301340 4.599327 7.402437 3.107611 2.529996 2.947708 6.612262 1.791671 0.000000 5.920027 2.667946 7.835435 4.992515 4.824323 6.128540 7.687618 6.554454 5.600307 9.056845 7.871819 6.810274 4.044507 5.152086 5.617330 2.174337 4.503480 6.862647 1.103452 4.968430 7.162059 6.336344 7.654063 9.343561 9.185378 9.863245 7.081151 8.141846 8.797768 4.681928 4.263140 6.614961 2.535127 3.104173 3.544542 7.749511 1.792081 1.792453 0.000000 5.029088 4.584869 7.106777 7.105290 5.647592 6.675056 5.904688 5.655232 5.249490 7.453799 5.426614 6.393755 5.685987 6.408635 3.425387 5.254940 2.172027 3.925534 4.600283 1.095738 3.442273 2.181528 5.659213 7.924650 7.971941 7.827629 4.346539 5.971574 5.945392 5.937767 6.608218 7.398976 6.202060 5.663025 2.517790 5.020614 5.453151 3.750218 4.504686 0.000000 4.981591 7.112074 7.979156 9.397303 7.211239 8.337534 5.434688 6.185110 6.083225 6.568332 5.084495 7.447890 7.511555 8.331013 3.430927 7.990154 3.934006 2.174835 7.919517 3.443486 1.095463 2.181900 4.645663 7.412753 7.043999 6.346953 4.463772 6.087529 4.814307 7.202872 8.616855 9.245945 9.030100 7.899506 5.029077 2.510739 8.746679 6.981920 8.220780 4.350909 0.000000 5.768468 6.606094 8.161291 9.099386 7.268030 8.274261 6.289290 6.631824 6.451623 7.695660 5.620114 7.619298 7.446721 8.200255 3.910089 7.331996 3.448398 3.444033 6.818862 2.181453 2.179330 1.095515 5.802398 8.324679 8.297742 7.716249 4.638559 6.375661 5.666899 7.425205 8.490554 9.072628 8.366263 7.483227 4.361078 4.352195 7.596024 5.833942 6.911984 2.514237 2.514415 0.000000 0.2668148 0.2622382 0.1574702 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= 261 261 261 261 261 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 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= 15576 NPrTT= 78336 LenC2= 13800 LenP2D= 42896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.39D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1353.03900629891 -1352.03704391250 1.001962386410 -1353.03870171953 -1.001657807032 -1353.54026720243 -0.501565482897 -1353.50248513194 0.037782070488 -1353.59706472287 -0.094579590929 -1353.61025342659 -0.013188703720 -1353.61133546688 -0.001082040295 -1353.61145908422 -0.000123617338 -1353.61147463131 -0.000015547087 -1353.61173345707 -0.000258825758 -1353.61173413271 -0.000000675644 -1353.61173296972 0.000001162992 -1353.61173642492 -0.000003455203 -1353.61173670608 -0.000000281154 -1353.61173671541 -0.000000009332 -1353.61173671576 -0.000000000348 -1353.61173671584 -0.000000000086 -1353.61173671590 -0.000000000060 -1353.61173672 19 1.349487887299e+03 -7.305147723879e+03 2.536840926167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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. -1.72405587e-01 1.61297240e+00 -7.23295180e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 8 8 8 7 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 1 1 1 0.006304753 0.017886319 -0.040987395 -0.023239829 0.001181526 0.020649724 -0.022570865 -0.042754611 0.025908932 0.038707628 0.000361337 0.005822632 0.004664034 0.010064349 -0.016570737 0.006551509 -0.000987265 0.001214028 0.006329648 -0.009991443 0.001718353 -0.005728649 -0.024319760 0.011146174 0.006436466 -0.012769684 0.012058169 -0.013312708 -0.014816908 -0.012049636 -0.014610061 0.005824738 0.008835580 -0.002546563 0.043171440 -0.024705615 0.016013903 -0.025734863 0.006168495 -0.012713652 0.001354322 -0.003297165 -0.009550492 0.010084190 0.009662289 0.011681865 0.017609803 -0.001338394 0.012144975 0.001260418 0.007223272 -0.005535479 0.001619324 -0.012763736 -0.003040779 0.000139846 0.006117099 0.001791139 0.002379546 0.007780881 -0.008713621 0.003960489 -0.001538400 -0.009386096 0.006094247 0.008573301 0.005178059 0.012777941 -0.002978200 0.004440810 -0.001687375 0.005213137 0.003984356 -0.001658628 -0.004751543 -0.006207775 0.002207713 -0.004301730 0.002028764 0.006156008 0.002954579 0.004647573 -0.005680691 0.000341055 -0.006532504 0.003425453 -0.001791686 -0.010959701 0.002542515 -0.005471384 0.006396290 -0.009427749 0.001060258 0.005325983 -0.004447893 0.004156492 0.010496237 -0.004111743 -0.003825163 -0.001592452 0.003386063 -0.011546618 0.007612224 -0.002671060 -0.002397313 0.000344571 -0.003489213 -0.005512533 0.004212445 0.004701182 -0.002258960 -0.005476048 0.003489124 -0.000691139 0.003567166 -0.002183967 0.004708609 0.002994658 0.001733012 0.005318137 -0.005895808 0.000413150 -0.002116836 -0.004241973 0.002908800 0.004262988 0.043171440 0.011538043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1353.64529510969 -1353.64533819414 -0.000043084442 -1353.64533801478 0.000000179358 -1353.64533833334 -0.000000318556 -1353.64533838243 -0.000000049098 -1353.64533839893 -0.000000016496 -1353.64533840011 -0.000000001180 -1353.64533840027 -0.000000000161 -1353.64533840030 -0.000000000029 -1353.64533840 9 1.347899926324e+03 -7.204445097989e+03 2.487493343438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.113298 -18.778701 -18.757004 -18.749457 -14.079315 -14.058305 -10.053775 -10.021937 -10.002410 -9.993191 -9.955915 -9.953089 -9.936105 -9.924411 -9.921889 -9.920095 -9.919691 -9.916866 -9.910788 -9.896151 -9.874501 -9.872678 -7.714576 -5.738225 -5.732941 -5.723161 -0.997279 -0.961196 -0.951675 -0.900841 -0.859083 -0.797368 -0.766697 -0.726550 -0.705790 -0.690575 -0.688043 -0.663992 -0.647563 -0.610425 -0.605382 -0.587219 -0.561842 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|42 H 1S|2S 0.74105 1.22732 0.97855 1.00599 1.08021 0.86009 1.80576 1.79406 1.79533 0.20934 0.21149 0.21168 0.79813 0.64580 0.65587 0.72959 0.44335 0.56785 1.13242 0.85934 0.94579 0.91874 1.16940 1.06392 1.17006 0.37566 0.25084 0.38896 1.13252 0.85916 0.97222 0.86742 1.24118 1.06834 1.06573 0.39840 0.29661 0.34803 1.13252 0.85919 0.97332 0.85772 1.02293 1.22354 1.13513 0.22553 0.42642 0.40378 1.15919 0.83101 0.82376 0.71614 0.96276 1.02044 1.10389 0.05637 0.18452 0.33226 1.15919 0.83103 0.83185 0.73358 0.98330 1.04262 1.09580 0.06353 0.27767 0.37658 1.17431 0.81404 0.72200 0.62721 0.82378 0.90688 0.88968 0.08485 0.05698 0.06356 1.17435 0.81391 0.74884 0.42626 0.92328 0.84448 0.82740 -0.08467 -0.09168 0.06094 1.17447 0.81392 0.73917 0.61744 0.82149 0.87417 0.82790 0.07576 0.16363 0.17035 1.17425 0.81431 0.72370 0.70901 0.91000 0.88171 0.91303 0.21268 0.16281 0.22229 1.17425 0.81431 0.72430 0.70557 0.89595 0.93411 0.87516 0.19305 0.24331 0.15362 1.17453 0.81392 0.78756 0.25746 0.82532 0.85591 0.80999 0.06622 0.13769 0.15518 1.17440 0.81419 0.75180 0.62295 0.93626 0.77222 0.86596 0.12189 0.05789 0.11466 1.17444 0.81435 0.79164 0.13697 0.87197 0.82925 0.80673 0.04202 0.16942 0.17447 1.17447 0.81397 0.74694 0.58669 0.88715 0.81032 0.85735 0.04232 0.19052 0.05075 1.17444 0.81427 0.74777 0.59595 0.81232 0.82766 0.93543 0.10716 0.06293 0.12084 1.17440 0.81400 0.75695 0.54830 0.94424 0.80408 0.86190 0.21134 0.09071 -0.00568 1.17440 0.81409 0.75539 0.53063 0.88232 0.82759 0.89906 0.02784 0.14171 0.21380 1.17422 0.81435 0.72648 0.68610 0.92809 0.89664 0.89361 0.21792 0.17274 0.17015 1.17442 0.81412 0.75631 0.52942 0.89573 0.81193 0.89333 0.01498 0.16693 0.17365 1.17443 0.81416 0.75738 0.51794 0.91590 0.81182 0.87321 0.16897 0.15137 0.03051 1.17443 0.81417 0.75672 0.53085 0.89723 0.82059 0.88294 0.04913 0.20814 0.09755 0.51645 0.26966 0.50734 0.23120 0.51107 0.27552 0.51105 0.27819 0.51068 0.26254 0.50774 0.23348 0.51112 0.28093 0.51157 0.25785 0.50733 0.24995 0.48127 0.15726 0.51435 0.27718 0.51518 0.28936 0.50601 0.18628 0.51369 0.23354 0.50764 0.28158 0.50894 0.26191 0.50830 0.25820 0.51497 0.25080 0.51506 0.25171 0.51515 0.25188 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 O O O N 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 H H H 0.238549 -0.275133 -0.249602 -0.260065 -0.190353 -0.395157 -0.163309 0.356909 -0.278288 -0.723794 -0.713644 0.116231 -0.232239 0.188747 -0.160502 -0.198777 -0.200244 -0.266815 -0.680305 -0.230825 -0.215703 -0.231731 0.213889 0.261468 0.213408 0.210764 0.226777 0.258782 0.207952 0.230577 0.242713 0.361466 0.208466 0.195455 0.307709 0.252771 0.210780 0.229148 0.233497 0.234230 0.233230 0.232969 0.00000 -9.90031632e-02 1.80293571e+00 -6.06547640e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2516 4.5826 -1.5417 4.8415 -131.3670 -141.1584 -135.9554 0.9027 -1.2494 7.1441 4.7933 -4.9981 0.2049 0.9027 -1.2494 7.1441 -38.6862 33.8905 66.5246 21.4373 69.3457 -6.1569 10.5307 5.9207 25.7676 -14.0016 -4266.2806 -4511.4156 -974.0454 104.4544 -84.8722 -141.0528 81.9406 -59.0799 -20.2319 -1328.4740 -858.8572 -869.5362 -7.7594 -5.6584 -46.5366 0 -1353.6453384 8.836E-9 2.635E-5 3.5636649,-3.7159875,0.1523226,0.6711353,-0.9288743,5.311453 C01 [X(C16H20N2O3S1)] -0.0990032 1.8029357 -0.6065476 @ 0.000018174 0.000018759 0.000050761 -0.000003970 -0.000055794 -0.000030526 0.000012410 0.000012958 0.000008971 -0.000025677 -0.000029838 -0.000037403 0.000022535 0.000041977 -0.000030631 0.000037127 0.000015203 -0.000018537 -0.000077692 -0.000023460 0.000027519 0.000044232 -0.000026460 0.000032305 -0.000034946 0.000027058 -0.000011040 0.000036211 0.000006037 -0.000026303 0.000043338 0.000024753 -0.000026004 -0.000062518 -0.000016677 -0.000025533 -0.000026038 0.000031808 0.000062622 0.000041590 0.000020213 0.000126737 0.000007739 -0.000056198 -0.000086180 -0.000043664 -0.000020282 0.000001421 -0.000019352 0.000034613 0.000033305 -0.000007524 0.000029058 0.000042552 0.000003604 -0.000006729 0.000022941 -0.000002699 -0.000003020 -0.000016743 0.000011371 -0.000004858 -0.000017611 0.000002045 0.000002394 0.000001616 0.000004885 0.000009162 -0.000008829 -0.000009835 -0.000001398 0.000007879 -0.000000049 0.000014169 0.000009454 -0.000008053 -0.000011817 0.000006444 0.000001583 -0.000000321 -0.000011815 -0.000011179 -0.000004663 0.000006850 -0.000006052 -0.000009575 0.000006932 -0.000003725 0.000007549 -0.000033252 0.000015878 -0.000003416 0.000011641 -0.000004541 -0.000008411 0.000007338 0.000013829 -0.000006006 -0.000012085 0.000020408 0.000000840 -0.000010331 0.000005127 -0.000012100 -0.000016665 0.000002787 -0.000001742 -0.000010478 0.000003208 0.000004976 -0.000006850 0.000000015 0.000002161 -0.000002949 -0.000000693 -0.000001869 -0.000006081 0.000003755 0.000000691 -0.000003698 0.000000398 -0.000001192 -0.000007360 -0.000004042 0.000001445 -0.000010383 300.2477999999998 AuxInfo=1/0/N:19,10,11,16,22,20,21,17,18,13,7,15,8,12,9,14,6,5,3,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:42SOO1O1NNCC3C3CCC3CC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s5s8;s7;s7;s3s6s8;s2s5;s4s5s6;s1;s2;s15;s15;s16;s17;s18;s20s21;s7;s10;s10;s10;s11;s11;s11;s13;s13;s6;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000005495 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H20N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2477999999998 0 1 AuxInfo=1/0/N:19,10,11,16,22,20,21,17,18,13,7,15,8,12,9,14,6,5,3,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:42SOO1O1NNCC3C3CCC3CC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s5s8;s7;s7;s3s6s8;s2s5;s4s5s6;s1;s2;s15;s15;s16;s17;s18;s20s21;s7;s10;s10;s10;s11;s11;s11;s13;s13;s6;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12046.inp" -scrdir="/scratch/" chk=000005495-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 000005495 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 16 16 16 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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| 0.000237 0.000068 0.067882 0.026468 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.797638e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2015.4064995396 268 620 268 85 85 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 0 300.2477999999998 AuxInfo=1/0/N:19,10,11,16,22,20,21,17,18,13,7,15,8,12,9,14,6,5,3,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:42SOO1O1NNCC3C3CCC3CC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s5s8;s7;s7;s3s6s8;s2s5;s4s5s6;s1;s2;s15;s15;s16;s17;s18;s20s21;s7;s10;s10;s10;s11;s11;s11;s13;s13;s6;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.526498 0.000000 5.284629 6.065897 0.000000 5.140234 3.386946 4.642616 0.000000 2.781216 2.365744 4.118786 2.364879 0.000000 4.590810 4.288038 2.314822 2.330427 2.365031 0.000000 3.227506 5.573604 2.951890 5.703895 3.885122 3.840086 0.000000 2.838245 4.365209 2.448413 4.178887 2.462366 2.447181 1.526837 0.000000 1.856377 3.180534 3.650633 3.648062 1.419347 2.739018 2.572878 1.385202 0.000000 4.305936 6.807367 3.105257 6.387790 4.817072 4.399272 1.553728 2.547589 3.645539 0.000000 4.262202 6.169538 3.144562 6.453128 4.823943 4.466103 1.553723 2.546208 3.616371 2.567026 0.000000 4.202654 4.865702 1.266746 3.668112 2.856251 1.420280 2.572478 1.478960 2.458530 3.114156 3.152538 0.000000 3.064709 1.468290 5.570591 2.748451 1.462938 3.678963 5.107297 3.809241 2.535289 6.098367 6.026999 4.311604 0.000000 4.142091 3.161622 3.636912 1.260098 1.426485 1.393486 4.444364 2.918903 2.484957 5.179167 5.229653 2.530240 2.434382 0.000000 1.859829 3.873592 5.705690 6.067142 3.835940 5.342987 3.508672 3.473403 2.875206 4.913700 3.862103 4.789340 4.095023 5.057919 0.000000 4.655388 1.478588 7.498474 4.230495 3.689685 5.594000 7.013330 5.824696 4.589197 8.231104 7.611325 6.299448 2.440701 4.352374 4.957105 0.000000 2.857454 3.312032 5.857048 5.794439 3.884133 5.285516 4.247114 3.913513 3.291034 5.769863 4.278631 4.942780 4.008658 4.927627 1.412625 4.325002 0.000000 2.807538 5.265235 6.445365 7.410642 5.140061 6.475022 3.857245 4.329641 4.014039 5.107505 4.011914 5.703454 5.451279 6.343245 1.412873 6.267803 2.463775 0.000000 5.509319 2.423541 8.178532 5.261184 4.774975 6.444444 7.691820 6.610688 5.500796 9.050171 8.018167 7.065248 3.757281 5.355949 5.299893 1.527653 4.335891 6.511747 0.000000 4.164378 4.450386 6.703023 6.975051 5.223717 6.383530 5.118726 5.020518 4.612952 6.652158 4.757479 5.955944 5.340308 6.145209 2.432960 5.271162 1.413925 2.829799 4.899029 0.000000 4.133841 6.037389 7.237798 8.364842 6.215099 7.405109 4.820323 5.363694 5.159611 6.107963 4.543385 6.612552 6.487967 7.330934 2.438734 6.940717 2.838550 1.414746 6.883300 2.448474 0.000000 4.673059 5.704044 7.349925 8.176286 6.251024 7.363825 5.372080 5.654726 5.404277 6.807099 4.884482 6.720250 6.444754 7.246314 2.814583 6.518633 2.457254 2.451797 6.184696 1.415343 1.413843 0.000000 2.577974 5.477312 4.021073 6.149330 4.046281 4.577131 1.104490 2.131545 2.629761 2.157290 2.162912 3.469714 5.039370 4.908161 2.826198 6.836964 3.854673 2.973018 7.513483 4.739762 4.076060 4.837590 0.000000 5.119689 7.196482 2.441661 6.307006 5.100189 4.142438 2.202896 2.846342 4.114944 1.102226 2.834267 2.852863 6.488560 5.158680 5.697657 8.645617 6.376313 6.000008 9.451478 7.227868 6.919110 7.478565 3.085756 0.000000 4.141419 6.758835 3.636325 6.233292 4.661735 4.485669 2.209898 2.795128 3.599300 1.105703 3.534528 3.423853 5.850924 5.086478 5.134793 8.115292 6.102034 5.403230 9.087242 7.133168 6.563873 7.340725 2.510895 1.794192 0.000000 4.883180 7.658620 4.006526 7.468101 5.796764 5.471127 2.187182 3.496839 4.533814 1.105835 2.793417 4.142686 7.016696 6.245757 5.282280 9.069388 6.235206 5.177677 9.824554 6.969072 6.066294 6.900541 2.477434 1.790694 1.788602 0.000000 4.058602 5.618740 3.704310 6.356533 4.678826 4.607595 2.207607 2.797106 3.550752 3.532489 1.104982 3.492917 5.726488 5.182599 3.245982 7.008043 3.404407 3.467533 7.246039 3.726244 3.806748 3.921679 2.511161 3.859385 4.387945 3.796492 0.000000 5.073237 6.559737 2.483805 6.360303 5.093066 4.201672 2.199799 2.834085 4.076405 2.837616 1.102563 2.883430 6.405275 5.196339 4.778942 8.021742 5.004515 5.062100 8.417353 5.456649 5.531816 5.710497 3.087944 2.659663 3.858731 3.173114 1.795960 0.000000 4.854719 7.106470 4.028483 7.524490 5.806445 5.522320 2.188325 3.496935 4.515445 2.787486 1.105716 4.167678 6.961097 6.288264 4.336651 8.520443 4.903138 4.118605 8.894133 5.208248 4.506596 5.032695 2.489822 3.154150 3.798018 2.557049 1.788768 1.791540 0.000000 2.588170 2.122025 6.126003 3.723491 2.110649 4.446880 5.175253 4.083742 2.716976 6.104375 6.234294 4.862946 1.104190 3.314237 3.869095 2.811716 4.077547 5.106050 4.161739 5.441388 6.243154 6.386998 4.892848 6.652084 5.737751 6.936157 5.972525 6.763296 7.058198 0.000000 4.087766 2.120670 5.975294 2.266713 2.079047 3.843293 5.926922 4.532594 3.386409 6.775986 6.881718 4.759616 1.105542 2.463829 5.199162 2.626563 5.061370 6.553096 4.045221 6.355165 7.590618 7.509073 5.961240 7.055861 6.450788 7.756905 6.644229 7.146627 7.854155 1.826415 0.000000 5.615478 5.036202 2.491327 2.523696 3.287181 1.025049 4.649266 3.369790 3.764051 5.044767 5.130901 2.086420 4.481275 2.056924 6.322944 6.246392 6.178971 7.444211 7.045294 7.201634 8.319311 8.210023 5.480294 4.590009 5.161672 6.104002 5.316695 4.674196 6.170688 5.320101 4.461622 0.000000 5.388064 2.118807 7.700835 3.845946 3.925054 5.603954 7.570962 6.254572 5.064630 8.685466 8.228762 6.521608 2.680375 4.284109 5.892127 1.111059 5.290458 7.241886 2.190180 6.267772 7.970668 7.551451 7.502663 9.004150 8.511746 9.598236 7.701494 8.533356 9.194898 3.212212 2.386699 6.120717 0.000000 4.519382 2.127935 8.072017 4.921048 4.080353 6.226036 7.255457 6.172983 4.839647 8.424180 7.978913 6.832051 2.694223 4.961085 4.957635 1.111649 4.555211 6.166480 2.188362 5.535613 6.907194 6.640738 6.927761 8.950794 8.209127 9.208373 7.410618 8.504350 8.813247 2.611868 2.941004 6.957505 1.803567 0.000000 2.990720 2.316270 5.650795 4.888166 3.210932 4.694244 4.526337 3.814773 3.011563 6.018572 4.685281 4.636400 3.199632 4.158760 2.178341 3.388153 1.095659 3.451566 3.455799 2.191500 3.933691 3.455559 4.308701 6.513538 6.276377 6.646418 3.872480 5.246101 5.481030 3.484983 4.179354 5.544349 4.291713 3.796429 0.000000 2.911917 5.919808 6.655208 7.840855 5.502178 6.817754 3.827627 4.516368 4.278594 4.813921 4.208288 5.957473 5.866330 6.733148 2.181218 6.930470 3.453308 1.095224 7.337710 3.924899 2.184870 3.446679 2.785593 5.812981 4.992695 4.744389 3.933970 5.303182 4.144707 5.381905 6.939099 7.801087 7.862144 6.723775 4.351016 0.000000 6.438017 3.394904 9.242403 6.048910 5.738496 7.432245 8.763754 7.675392 6.524740 10.105190 9.114571 8.119981 4.595741 6.282969 6.265076 2.173019 5.335108 7.419883 1.105026 5.806197 7.747125 7.031114 8.549898 10.519550 10.098498 10.879773 8.335040 9.522342 9.977855 4.910103 4.728770 7.992235 2.532986 2.537372 4.516503 8.225563 0.000000 5.158909 2.685627 8.212018 5.863357 4.961391 6.710302 7.393489 6.490878 5.411693 8.821685 7.627682 7.119608 4.061392 5.733946 4.649173 2.177460 3.634835 5.738041 1.103850 4.029097 5.978400 5.240581 7.109081 9.306126 8.919734 9.500473 6.782078 8.127358 8.416333 4.301340 4.599327 7.402437 3.107611 2.529996 2.947708 6.612263 1.791671 0.000000 5.920027 2.667945 7.835435 4.992515 4.824322 6.128540 7.687618 6.554454 5.600306 9.056844 7.871819 6.810273 4.044507 5.152085 5.617329 2.174336 4.503480 6.862647 1.103452 4.968430 7.162058 6.336344 7.654062 9.343560 9.185379 9.863244 7.081151 8.141846 8.797768 4.681928 4.263140 6.614960 2.535128 3.104173 3.544541 7.749511 1.792082 1.792453 0.000000 5.029089 4.584868 7.106777 7.105290 5.647592 6.675056 5.904688 5.655231 5.249490 7.453799 5.426614 6.393754 5.685987 6.408635 3.425387 5.254939 2.172028 3.925534 4.600282 1.095739 3.442273 2.181528 5.659213 7.924650 7.971942 7.827629 4.346539 5.971575 5.945393 5.937767 6.608217 7.398975 6.202060 5.663025 2.517790 5.020614 5.453151 3.750217 4.504685 0.000000 4.981592 7.112074 7.979156 9.397303 7.211240 8.337534 5.434689 6.185110 6.083226 6.568332 5.084495 7.447890 7.511556 8.331013 3.430928 7.990154 3.934006 2.174835 7.919517 3.443486 1.095464 2.181900 4.645663 7.412753 7.043999 6.346953 4.463772 6.087529 4.814307 7.202872 8.616854 9.245945 9.030100 7.899505 5.029077 2.510739 8.746679 6.981920 8.220780 4.350910 0.000000 5.768468 6.606094 8.161291 9.099386 7.268030 8.274261 6.289290 6.631823 6.451623 7.695660 5.620113 7.619297 7.446721 8.200254 3.910089 7.331995 3.448398 3.444032 6.818862 2.181452 2.179329 1.095515 5.802397 8.324678 8.297742 7.716248 4.638559 6.375661 5.666899 7.425205 8.490553 9.072628 8.366263 7.483226 4.361079 4.352195 7.596023 5.833942 6.911984 2.514237 2.514415 0.000000 C16H20N2O3S 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 0 300.2477999999998 AuxInfo=1/0/N:19,10,11,16,22,20,21,17,18,13,7,15,8,12,9,14,6,5,3,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:42SOO1O1NNCC3C3CCC3CC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s5s8;s7;s7;s3s6s8;s2s5;s4s5s6;s1;s2;s15;s15;s16;s17;s18;s20s21;s7;s10;s10;s10;s11;s11;s11;s13;s13;s6;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2668148 0.2622382 0.1574703 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= 15576 NPrTT= 78336 LenC2= 13800 LenP2D= 42896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.39D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1353.09059430962 -1351.89395365385 1.196640655774 -1353.01970697262 -1.125753318775 -1353.50431515987 -0.484608187252 -1353.52220295522 -0.017887795342 -1353.63915045919 -0.116947503976 -1353.64375646271 -0.004606003524 -1353.64502469839 -0.001268235676 -1353.64521751520 -0.000192816810 -1353.64523603499 -0.000018519790 -1353.64533413959 -0.000098104602 -1353.64533591415 -0.000001774556 -1353.64533528313 0.000000631020 -1353.64533724745 -0.000001964319 -1353.64533749782 -0.000000250368 -1353.64533751196 -0.000000014143 -1353.64533751274 -0.000000000784 -1353.64533751274 0.000000000007 -1353.64533751276 -0.000000000021 -1353.64533751 19 1.347900028386e+03 -7.204445574968e+03 2.487493709529e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237766 IEndB= 237766 NGot= 402653184 MDV= 402504151 LenX= 402504151 LenY= 402431886 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= 402652492 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= 800000000 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= 1.56D-14 1.00D-09 XBig12= 4.63D+02 8.58D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.73D+02 3.13D+00. 126 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 5.39D-01 5.90D-02. 126 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 2.77D-04 1.57D-03. 86 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 4.85D-08 2.44D-05. 11 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 4.90D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.33D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 604 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.892 10.682 246.693 1.285 -2.405 165.851 443.574 35.303 424.040 -18.429 10.841 340.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6798S 2017-04-14T04:49:03.000+02:00 -88.11330 -18.77870 -18.75701 -18.74945 -14.07931 -14.05829 -10.05377 -10.02192 -10.00237 -9.99319 -9.95591 -9.95310 -9.93607 -9.92442 -9.92189 -9.92011 -9.91970 -9.91687 -9.91078 -9.89616 -9.87449 -9.87268 -7.71457 -5.73822 -5.73294 -5.72316 -0.99728 -0.96119 -0.95167 -0.90083 -0.85908 -0.79738 -0.76669 -0.72655 -0.70579 -0.69057 -0.68804 -0.66399 -0.64756 -0.61042 -0.60538 -0.58721 -0.56184 -0.55918 -0.54211 -0.54032 -0.51356 -0.49087 -0.47615 -0.46671 -0.45092 -0.43675 -0.42585 -0.42242 -0.41512 -0.40177 -0.39812 -0.39655 -0.38832 -0.38280 -0.37545 -0.36918 -0.36467 -0.35752 -0.35353 -0.34966 -0.34487 -0.33332 -0.32726 -0.32281 -0.32117 -0.31815 -0.30301 -0.29846 -0.29193 -0.29069 -0.28713 -0.25670 -0.24918 -0.24302 -0.24035 -0.22320 -0.22068 -0.21580 -0.20699 -0.08941 -0.05948 -0.05216 -0.04529 -0.00377 0.00450 0.03954 0.05973 0.06473 0.07753 0.08207 0.08713 0.09918 0.10335 0.10457 0.11183 0.12120 0.12423 0.12575 0.12759 0.13038 0.13564 0.14575 0.14832 0.15057 0.15410 0.16179 0.16861 0.17445 0.17617 0.17808 0.18115 0.18678 0.18986 0.19333 0.19967 0.20923 0.21009 0.21541 0.22171 0.22843 0.23684 0.24069 0.24572 0.25912 0.26441 0.26609 0.27124 0.27744 0.28508 0.28874 0.29018 0.29715 0.30142 0.30749 0.31240 0.31560 0.32494 0.33179 0.33311 0.33949 0.34641 0.35567 0.35879 0.36556 0.37107 0.37731 0.38010 0.38611 0.39665 0.40058 0.40495 0.41651 0.42178 0.42563 0.42681 0.43666 0.44007 0.45124 0.46336 0.46607 0.47065 0.47614 0.48274 0.49738 0.50751 0.51719 0.52567 0.53998 0.54979 0.56607 0.58380 0.59497 0.59853 0.60361 0.60991 0.63475 0.64898 0.66598 0.67222 0.68379 0.69954 0.72178 0.73125 0.75329 0.76003 0.77369 0.78842 0.80476 0.80546 0.81895 0.83093 0.84068 0.84846 0.87058 0.89550 0.89811 0.90554 0.91298 0.92830 0.95422 0.95985 0.97180 0.98601 0.99915 1.00233 1.00323 1.02943 1.03257 1.05389 1.06192 1.07005 1.08883 1.10507 1.11031 1.11408 1.12139 1.13816 1.15229 1.16143 1.17375 1.17901 1.20032 1.21905 1.23373 1.25992 1.26619 1.28351 1.30663 1.37463 1.38511 1.42985 1.47553 1.52319 1.65435 1.74316 1.78833 5.15191 5.19001 5.25283 7.58022 22.27851 22.32965 22.40001 22.47046 22.52209 22.52750 22.53980 22.55177 22.59436 22.61543 22.62615 22.64863 22.65908 22.69317 22.73408 22.76709 31.45444 31.48930 41.51692 41.53710 41.57071 191.85252 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 O O O N 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 H H H 0.238604 -0.275135 -0.249630 -0.260043 -0.190428 -0.395219 -0.163125 0.356930 -0.278141 -0.723837 -0.713870 0.116277 -0.232421 0.188684 -0.160675 -0.198721 -0.200167 -0.266759 -0.680369 -0.230779 -0.215745 -0.231714 0.213883 0.261459 0.213396 0.210747 0.226836 0.258826 0.207980 0.230634 0.242741 0.361471 0.208466 0.195448 0.307728 0.252778 0.210787 0.229159 0.233509 0.234211 0.233250 0.232976 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O N N C C C C C C C C C C C C C C C C 0.238604 -0.275135 -0.249630 -0.260043 -0.190428 -0.033749 0.050759 0.356930 -0.278141 -0.038235 -0.020228 0.116277 0.240953 0.188684 -0.160675 0.205193 0.107561 -0.013981 -0.006914 0.003432 0.017505 0.001262 0.00000 -9.74830405e-01 1.51192628e+00 6.26555225e-01 2.37892404e+02 1.06824119e+01 2.46693346e+02 1.28519476e+00 -2.40501966e+00 1.65851155e+02 -6.0475 -0.0023 -0.0014 0.0016 5.4449 10.4234 14.3138 25.2985 37.2390 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0680 25.0661 37.1958 44.7059 57.5965 59.9016 68.9422 86.8143 104.6715 140.8985 168.1431 170.6146 187.6757 209.5148 213.8120 227.0603 236.5023 241.8659 250.7779 265.5141 293.6183 337.3275 358.8838 387.9056 401.9054 408.0049 412.0277 427.0746 435.4865 463.5987 479.7970 511.9351 557.4126 590.3751 609.3150 664.7856 670.0425 687.3204 695.7118 708.7042 745.6226 755.0028 790.9014 814.4407 819.5279 831.1499 853.7171 862.7842 900.5490 925.1418 929.5978 958.9022 973.4682 979.5560 985.8112 998.3772 1002.5682 1013.6818 1033.3890 1046.7232 1069.6984 1080.1445 1114.3701 1116.5472 1132.4459 1156.0909 1164.4180 1172.8664 1173.7575 1192.2839 1223.9587 1257.4315 1266.7852 1296.6452 1301.9337 1317.2500 1339.0479 1351.8002 1356.0660 1373.6983 1376.0764 1384.3870 1392.6109 1393.4022 1417.8658 1428.9682 1453.3278 1461.3353 1464.2539 1464.9703 1479.2802 1480.7069 1482.2917 1492.3888 1498.1651 1554.3299 1586.0937 1589.2552 1613.0852 1657.0398 2938.7204 2981.8031 2984.4881 2990.9181 2994.6759 3006.3003 3028.1229 3065.9908 3070.2876 3075.9067 3092.8563 3102.0388 3102.0660 3108.3861 3127.6062 3134.0255 3143.1880 3153.1573 3167.7098 3524.4315 3.8163 4.6648 5.5275 4.1761 4.6000 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