Gaussian 09 GINC-KIMIK2120 CBGUSER 000112895 EM64L-G09RevD.01 8-Aug-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 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,19,20,14,13,11,17,18,10,9,12,16,6,15,5,8,7,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:36OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s1s5;s3s7;s6;s5;s6;s8s9;s10;s11s13;s4;s1s2;s15;s15;s17;s18;s16;s19s20;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2007.inp" -scrdir="/scratch/" chk=000112895.chk nprocshared=8 mem=21GB #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 000112895 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 16 16 14 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 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 21 22 7 16 16 4 8 15 6 7 10 9 11 8 12 12 23 13 24 14 25 26 14 27 28 17 18 21 19 29 20 30 22 31 22 32 33 34 35 36 1.3678 1.4017 1.224 1.2528 1.4005 1.4055 1.4152 1.4045 1.4044 1.4044 1.4043 1.3951 1.3918 1.3951 1.088 1.3952 1.0876 1.3951 1.0881 1.0872 1.3917 1.0862 1.0861 1.3915 1.3914 1.4999 1.3949 1.0866 1.3948 1.0868 1.3948 1.0861 1.395 1.0861 1.0936 1.0927 1.0929 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 3 6 6 7 5 5 9 1 1 5 3 3 7 6 6 12 5 5 13 6 6 14 8 8 9 10 10 14 11 11 13 4 4 17 1 1 2 15 15 19 15 15 20 17 17 22 18 18 22 16 16 16 33 33 34 19 19 20 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 16 8 15 7 10 10 9 11 11 5 8 8 7 12 12 12 23 23 13 24 24 14 25 25 9 26 26 14 27 27 13 28 28 17 18 18 2 21 21 19 29 29 20 30 30 22 31 31 22 32 32 33 34 35 34 35 35 20 36 36 113.8713 109.892 109.9136 119.2766 119.2809 121.4425 119.2748 119.2719 121.4532 120.6032 118.7194 120.6774 120.7115 119.245 120.0435 120.6804 120.5269 118.7927 120.6735 121.4072 117.9187 120.6824 120.5326 118.785 120.0473 120.6035 119.3491 120.0443 119.9572 119.9984 120.0469 119.9548 119.9982 119.7343 119.7687 120.497 126.0105 109.7827 124.2068 119.7519 120.7233 119.5248 119.7501 120.7068 119.5431 119.9972 120.0027 120.0001 119.9975 120.0021 120.0004 109.3781 109.7224 109.7143 108.6759 108.639 110.6818 120.0064 119.9987 119.995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 7 7 8 4 4 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 9 9 1 1 5 5 3 3 7 7 6 6 23 23 5 5 24 24 6 6 25 25 10 10 27 27 4 4 18 18 4 4 17 17 1 1 1 2 2 2 15 15 29 29 15 15 30 30 17 17 31 31 18 18 32 32 1 1 1 1 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 16 16 4 8 8 15 15 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 5 8 2 21 15 7 12 17 18 9 11 9 11 1 8 1 8 13 24 13 24 12 23 12 23 14 25 14 25 3 12 3 12 9 26 9 26 8 26 8 26 14 27 14 27 13 28 13 28 11 28 11 28 19 29 19 29 20 30 20 30 33 34 35 33 34 35 22 31 22 31 22 32 22 32 20 36 20 36 19 36 19 36 89.9919 -90.0318 -0.1052 179.9999 179.9842 -89.9903 90.01 90.0026 -89.9797 0.0049 -179.9964 179.9964 -0.0049 179.9694 -0.0064 -0.0218 -179.9977 0.007 -179.7086 179.9982 0.2827 0.0019 179.9856 -179.9968 -0.013 -0.0017 179.9936 179.997 -0.0077 0.025 -179.9753 -179.9987 0.001 -179.9944 0.0591 0.0059 -179.9406 -0.0073 179.9398 -179.9913 -0.0442 -0.0024 -179.9361 179.7229 -0.2108 0.0064 179.9827 -179.989 -0.0127 -0.0044 -179.9806 179.9293 -0.0469 -179.9624 0.0591 0.0197 -179.9588 179.9727 -0.0307 -0.0094 179.9872 -179.7099 61.1669 -60.6365 0.393 -118.7302 119.4663 -0.0161 179.9913 179.9626 -0.0299 -0.0046 -179.9898 179.9988 0.0137 0.0023 179.9988 179.9949 -0.0087 0.0081 -179.9884 179.9933 -0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11096 LenP2D= 35435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.92D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00522 0.00833 0.01500 0.01952 0.01976 0.02000 0.02031 0.02047 0.02081 0.02092 0.02092 0.02097 0.02108 0.02136 0.02151 0.02159 0.02164 0.02168 0.02169 0.02172 0.02179 0.02183 0.02192 0.02215 0.02265 0.02309 0.02372 0.03893 0.04706 0.07138 0.07217 0.07303 0.13692 0.15491 0.15869 0.15985 0.15999 0.16000 0.16000 0.16001 0.16001 0.16032 0.16049 0.16068 0.16347 0.16552 0.18860 0.20952 0.21902 0.22010 0.22106 0.22463 0.22655 0.23519 0.24050 0.24533 0.24730 0.24933 0.25355 0.25816 0.30538 0.31552 0.32552 0.34250 0.34415 0.34531 0.34594 0.35023 0.35034 0.35075 0.35144 0.35184 0.35243 0.35261 0.35268 0.35272 0.35276 0.35352 0.36944 0.38661 0.41312 0.41953 0.42382 0.42587 0.43714 0.44233 0.44648 0.45770 0.45888 0.46156 0.46205 0.46460 0.46659 0.46869 0.47191 0.47588 0.50288 0.52298 0.56152 0.91630 0.93431 RFO step: Lambda=-4.49404434D-08. 1 2 3 0.00098772 0.00000166 0.00000000 0.00000159 0.00000002 0.00000002 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 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 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 2.67685 2.70701 2.34196 2.47632 2.69246 2.70494 2.73729 2.70657 2.70804 2.71809 2.70307 2.66534 2.72124 2.62152 2.07139 2.64049 2.06713 2.64322 2.07166 2.06637 2.70258 2.06969 2.07006 2.69199 2.68444 2.85154 2.65837 2.06726 2.66511 2.06930 2.68168 2.07094 2.67378 2.06978 2.07757 2.08383 2.08806 2.07061 2.09963 1.99200 2.00241 2.06411 2.08552 2.13355 2.08114 2.07201 2.13003 2.04750 2.10637 2.12699 2.03600 2.17209 2.07503 2.11297 2.07047 2.09975 2.10026 2.07319 2.10973 2.10893 2.07332 2.10093 2.10604 2.04617 2.13097 2.10086 2.09513 2.08719 2.09879 2.09671 2.08768 2.18248 2.00787 2.09263 2.15365 1.89570 2.23350 2.08728 2.07330 2.12253 2.09698 2.06335 2.12285 2.10246 2.09201 2.08869 2.09313 2.09381 2.09624 1.91985 1.93019 1.90273 1.92502 1.91430 1.87099 2.09381 2.09368 2.09567 2.12781 -1.08572 -0.26497 2.90226 -3.12451 3.13938 -0.01428 0.13487 -3.02857 0.00372 3.14069 -3.13676 0.00021 3.07592 0.00718 -0.06681 -3.13556 0.00113 -3.13520 -3.13930 0.00756 -0.00636 3.13518 3.14002 -0.00164 -0.00106 -3.14085 3.13577 -0.00401 0.04866 -3.08157 3.11498 -0.01525 -3.11678 0.02003 0.01250 -3.13388 -0.00180 -3.13837 3.13985 0.00329 -0.00164 3.14060 3.13458 -0.00637 0.00058 -3.14030 3.14034 -0.00054 0.00079 -3.14151 -3.14145 -0.00056 3.12791 0.00018 0.00915 -3.11858 -3.13507 0.00842 -0.01411 3.12938 2.95615 0.82550 -1.22738 -0.15829 -2.28894 1.94137 0.00077 -3.13389 3.12810 -0.00656 0.00907 -3.13750 -3.13448 0.00214 -0.00582 -3.13996 3.12885 -0.00529 0.00087 3.13501 -3.13574 -0.00161 0.00004 -0.00006 0.00005 -0.00002 0.00003 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00027 -0.00054 0.00016 0.00005 0.00005 0.00003 -0.00001 -0.00006 -0.00001 0.00004 0.00000 0.00003 0.00004 -0.00002 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-0.00007 0.00008 0.00010 -0.00005 0.00034 0.00019 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00004 0.00000 -0.00005 -0.00001 -0.00005 0.00000 -0.00027 -0.00019 -0.00011 -0.00003 0.00018 0.00019 0.00004 0.00004 -0.00244 -0.00268 -0.00276 -0.00250 -0.00273 -0.00282 0.00005 0.00022 -0.00003 0.00014 0.00010 0.00007 0.00010 0.00007 0.00009 0.00021 -0.00008 0.00004 -0.00017 -0.00029 -0.00013 -0.00025 -0.00002 0.00000 0.00000 -0.00005 0.00001 0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 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0.00003 -0.00015 0.00009 -0.00009 -0.00016 -0.00012 0.00003 0.00007 0.00005 0.00001 0.00023 0.00019 0.00004 0.00009 -0.00004 0.00001 -0.00002 -0.00006 0.00002 -0.00001 -0.00003 0.00001 -0.00007 -0.00004 -0.00015 -0.00015 -0.00007 -0.00007 0.00012 0.00013 0.00005 0.00006 -0.00340 -0.00371 -0.00385 -0.00353 -0.00384 -0.00398 0.00006 0.00015 0.00006 0.00015 -0.00002 0.00010 -0.00003 0.00009 -0.00003 0.00018 -0.00012 0.00009 0.00001 -0.00020 -0.00011 -0.00032 2.67711 2.70647 2.34212 2.47632 2.69252 2.70502 2.73729 2.70650 2.70803 2.71813 2.70307 2.66536 2.72127 2.62150 2.07138 2.64050 2.06713 2.64324 2.07165 2.06639 2.70258 2.06969 2.07006 2.69201 2.68439 2.85158 2.65839 2.06726 2.66511 2.06930 2.68167 2.07093 2.67379 2.06978 2.07758 2.08378 2.08811 2.07062 2.09967 1.99201 2.00250 2.06403 2.08556 2.13359 2.08118 2.07198 2.13002 2.04755 2.10623 2.12708 2.03598 2.17215 2.07499 2.11297 2.07048 2.09974 2.10023 2.07324 2.10970 2.10893 2.07335 2.10091 2.10602 2.04608 2.13108 2.10086 2.09513 2.08719 2.09881 2.09670 2.08768 2.18243 2.00791 2.09264 2.15378 1.89597 2.23311 2.08729 2.07325 2.12256 2.09697 2.06342 2.12280 2.10243 2.09202 2.08872 2.09315 2.09383 2.09619 1.91971 1.93045 1.90257 1.92521 1.91409 1.87105 2.09382 2.09373 2.09561 2.12764 -1.08584 -0.26452 2.90260 -3.12444 3.13930 -0.01416 0.13537 -3.02815 0.00375 3.14077 -3.13685 0.00017 3.07603 0.00724 -0.06658 -3.13537 0.00113 -3.13512 -3.13943 0.00750 -0.00644 3.13491 3.13988 -0.00195 -0.00101 -3.14083 3.13588 -0.00395 0.04870 -3.08172 3.11507 -0.01534 -3.11694 0.01991 0.01254 -3.13380 -0.00175 -3.13836 3.14009 0.00348 -0.00160 3.14068 3.13454 -0.00636 0.00056 -3.14035 3.14036 -0.00056 0.00076 -3.14150 -3.14152 -0.00060 3.12776 0.00003 0.00908 -3.11865 -3.13495 0.00855 -0.01406 3.12944 2.95275 0.82179 -1.23123 -0.16182 -2.29278 1.93739 0.00083 -3.13374 3.12816 -0.00641 0.00905 -3.13740 -3.13451 0.00223 -0.00585 -3.13979 3.12873 -0.00520 0.00088 3.13481 -3.13585 -0.00192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.006613 0.000988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.490241e-08 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 1 1 2 3 3 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 21 22 7 16 16 4 8 15 6 7 10 9 11 8 12 12 23 13 24 14 25 26 14 27 28 17 18 21 19 29 20 30 22 31 22 32 33 34 35 36 1.4165 1.4325 1.2393 1.3104 1.4248 1.4314 1.4485 1.4323 1.433 1.4384 1.4304 1.4104 1.44 1.3872 1.0961 1.3973 1.0939 1.3987 1.0963 1.0935 1.4301 1.0952 1.0954 1.4245 1.4205 1.509 1.4068 1.0939 1.4103 1.095 1.4191 1.0959 1.4149 1.0953 1.0994 1.1027 1.105 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 4 3 6 6 7 5 5 9 1 1 5 3 3 7 6 6 12 5 5 13 6 6 14 8 8 9 10 10 14 11 11 13 4 4 17 1 1 2 15 15 19 15 15 20 17 17 22 18 18 22 16 16 16 33 33 34 19 19 20 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 16 8 15 7 10 10 9 11 11 5 8 8 7 12 12 12 23 23 13 24 24 14 25 25 9 26 26 14 27 27 13 28 28 17 18 18 2 21 21 19 29 29 20 30 30 22 31 31 22 32 32 33 34 35 34 35 35 20 36 36 120.2998 114.133 114.7297 118.2648 119.4917 122.2435 119.2405 118.7173 122.0417 117.313 120.686 121.8676 116.6544 124.4516 118.8904 121.064 118.6293 120.3067 120.3359 118.7848 120.8786 120.8326 118.7928 120.3745 120.6671 117.2369 122.0955 120.3705 120.0423 119.5872 120.252 120.1326 119.6154 125.0471 115.0425 119.8987 123.3952 108.6157 127.9702 119.5921 118.7912 121.6119 120.1483 118.221 121.6306 120.4622 119.8635 119.6731 119.9276 119.9662 120.1055 109.9993 110.5918 109.0183 110.2958 109.6815 107.1998 119.9665 119.9591 120.073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 7 7 8 4 4 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 9 9 1 1 5 5 3 3 7 7 6 6 23 23 5 5 24 24 6 6 25 25 10 10 27 27 4 4 18 18 4 4 17 17 1 1 1 2 2 2 15 15 29 29 15 15 30 30 17 17 31 31 18 18 32 1 1 1 1 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 16 16 4 8 8 15 15 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 5 8 2 21 15 7 12 17 18 9 11 9 11 1 8 1 8 13 24 13 24 12 23 12 23 14 25 14 25 3 12 3 12 9 26 9 26 8 26 8 26 14 27 14 27 13 28 13 28 11 28 11 28 19 29 19 29 20 30 20 30 33 34 35 33 34 35 22 31 22 31 22 32 22 32 20 36 20 36 19 36 19 121.9147 -62.2073 -15.1818 166.2874 -179.0213 179.873 -0.8181 7.7273 -173.5244 0.2131 179.9484 -179.7231 0.0122 176.2375 0.4116 -3.8282 -179.6541 0.0649 -179.6335 -179.8686 0.433 -0.3642 179.6324 179.9096 -0.0937 -0.061 -179.9573 179.6666 -0.2298 2.7882 -176.5609 178.4754 -0.8737 -178.5782 1.1475 0.7163 -179.558 -0.1031 -179.8152 179.9003 0.1882 -0.094 179.9429 179.598 -0.3651 0.0335 -179.9258 179.9282 -0.0311 0.0451 -179.9953 -179.9916 -0.032 179.216 0.0104 0.5241 -178.6815 -179.6262 0.4824 -0.8082 179.3003 169.3749 47.2977 -70.3237 -9.0691 -131.1464 111.2322 0.0442 -179.5585 179.2267 -0.376 0.5197 -179.7652 -179.5927 0.1224 -0.3334 -179.9066 179.2701 -0.3032 0.05 179.6227 -179.6647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:21,22,19,20,14,13,11,17,18,10,9,12,16,6,15,5,8,7,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:36OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s1s5;s3s7;s6;s5;s6;s8s9;s10;s11s13;s4;s1s2;s15;s15;s17;s18;s16;s19s20;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340995 0.000000 2.767593 3.609442 0.000000 3.230379 4.619578 1.252842 0.000000 2.408159 3.328486 3.716021 4.286815 0.000000 3.690048 4.332029 4.208907 4.782522 1.415219 0.000000 1.367785 2.687513 2.429659 3.045289 1.404452 2.432964 0.000000 2.377190 3.308720 1.400452 2.173669 2.432727 2.808533 1.395108 0.000000 4.156303 4.729793 3.687879 4.258310 2.432863 1.404360 2.788763 2.414049 0.000000 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AuxInfo=1/0/N:21,22,19,20,14,13,11,17,18,10,9,12,16,6,15,5,8,7,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:36OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s1s5;s3s7;s6;s5;s6;s8s9;s10;s11s13;s4;s1s2;s15;s15;s17;s18;s16;s19s20;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354188 0.000000 2.773718 3.072801 0.000000 4.082118 4.104951 1.310414 0.000000 2.433057 3.854869 3.751017 4.779834 0.000000 3.752205 4.900718 4.286579 5.011799 1.448510 0.000000 1.416526 2.851084 2.412958 3.572002 1.432256 2.472734 0.000000 2.456641 3.224652 1.424787 2.296502 2.484703 2.863919 1.410436 0.000000 4.244220 5.106512 3.785615 4.160568 2.490480 1.438354 2.829363 2.456811 0.000000 2.848357 4.345814 4.920503 6.061267 1.433032 2.489084 2.508984 3.802585 3.797656 0.000000 4.909319 6.070078 5.716059 6.420928 2.476959 1.430402 3.774763 4.294141 2.509579 2.841287 0.000000 3.760772 4.415930 2.534766 2.775258 2.862739 2.460183 2.454697 1.440019 1.387247 4.295538 3.774876 0.000000 4.245139 5.614048 6.174895 7.234959 2.455330 2.852383 3.777617 4.939988 4.290459 1.397287 2.453035 5.129730 0.000000 5.106665 6.369557 6.511876 7.390755 2.844134 2.460368 4.275894 5.139989 3.785254 2.453240 1.398734 4.920544 1.430144 0.000000 4.905377 4.639004 2.309856 1.431393 6.039761 6.403244 4.722743 3.601433 5.591850 7.230001 7.822770 4.206583 8.477864 8.740001 0.000000 1.432487 1.239311 2.967629 4.189300 3.554347 4.805359 2.471049 3.126669 5.157660 3.901891 5.977576 4.492017 5.264433 6.168307 4.719410 0.000000 4.808335 4.341392 2.802232 2.533784 6.448489 7.085613 5.033521 4.224357 6.504521 7.451891 8.514505 5.161922 8.790050 9.264300 1.424537 4.324561 0.000000 6.270238 5.974434 3.574656 2.405873 7.183092 7.345248 5.950933 4.700523 6.337364 8.452004 8.725000 4.972691 9.637584 9.760566 1.420542 6.128537 2.462654 0.000000 6.107235 5.504855 4.204199 3.793011 7.846452 8.489084 6.425814 5.626152 7.870312 8.815739 9.918603 6.509890 10.167502 10.667886 2.446929 5.509537 1.406751 2.827350 0.000000 7.314371 6.868179 4.758152 3.716308 8.463217 8.711242 7.169617 5.996283 7.738661 9.677351 10.104084 6.367246 10.910333 11.104639 2.453429 7.015251 2.839039 1.410315 2.453891 0.000000 2.389360 2.472655 3.957025 5.109385 4.756257 6.098185 3.721533 4.380789 6.509620 4.850977 7.217872 5.804560 6.190606 7.260419 5.320464 1.508969 4.567057 6.727532 5.508691 7.397027 0.000000 7.247425 6.671282 5.010819 4.257202 8.755499 9.219151 7.374233 6.384732 8.415489 9.841064 10.643338 7.028578 11.151149 11.517340 2.829694 6.755803 2.452931 2.445819 1.419084 1.414902 6.876284 0.000000 5.340166 6.109915 4.687707 4.841635 3.477088 2.186601 3.925462 3.453832 1.096134 4.671949 2.733927 2.158853 4.923938 4.126761 6.255543 6.232703 7.298892 6.812886 8.622928 8.222537 7.598530 9.034724 0.000000 2.491617 4.028502 5.015170 6.259795 2.181694 3.474255 2.735601 4.141444 4.669080 1.093880 3.935116 4.928887 2.172064 3.451444 7.279171 3.402952 7.290290 8.587895 8.595660 9.720867 4.095840 9.726989 5.621681 0.000000 5.880528 6.933959 6.343673 6.874700 3.467507 2.181378 4.650574 4.927699 2.733766 3.937560 1.096274 4.115264 3.450445 2.170023 8.302795 6.924645 9.129100 9.068073 10.518789 10.470977 8.211391 11.131621 2.499331 5.031383 0.000000 4.622583 5.028275 2.754038 2.450214 3.955436 3.464862 3.427208 2.170408 2.175346 5.388417 4.680764 1.093478 6.204798 5.910012 3.805761 5.200755 4.977989 4.293429 6.227005 5.702847 6.463999 6.536161 2.521468 5.998506 4.844042 0.000000 4.896092 6.233476 7.081920 8.199778 3.449560 3.947538 4.669197 5.918105 5.385675 2.164315 3.439092 6.201191 1.095234 2.188974 9.391771 5.827170 9.600545 10.597495 10.952346 11.837072 6.577736 12.000438 6.001082 2.507029 4.348066 7.282477 0.000000 6.174564 7.399897 7.593657 8.440315 3.939503 3.453301 5.371320 6.210124 4.673232 3.439143 2.166742 5.895924 2.189439 1.095427 9.804767 7.218585 10.354262 10.793384 11.758711 12.150303 8.279171 12.593313 4.831076 4.350233 2.502974 6.838208 2.512248 0.000000 3.947966 3.477015 2.514881 2.781556 5.834473 6.653858 4.403771 3.868587 6.284658 6.699110 8.061561 5.031703 8.070895 8.676520 2.174190 3.338356 1.093946 3.445177 2.188365 3.932667 3.478267 3.454105 7.187254 6.427046 8.777696 5.081767 8.812884 9.771562 0.000000 6.631280 6.456100 3.863781 2.565832 7.178341 7.122778 6.084128 4.728490 5.967524 8.526955 8.439036 4.675270 9.614623 9.576805 2.165218 6.651822 3.442846 1.095028 3.921951 2.192692 7.412771 3.449380 6.283320 8.797973 8.656628 3.819642 10.625481 10.565301 4.330032 0.000000 6.397431 5.706313 4.892319 4.696688 8.358001 9.138116 6.926279 6.303837 8.647477 9.197915 10.556756 7.320910 10.579020 11.200593 3.441788 5.651757 2.171454 3.923175 1.095893 3.444309 5.381243 2.180493 9.464466 8.853832 11.229259 7.142583 11.287450 12.295784 2.525917 5.017777 0.000000 8.339389 7.899855 5.715519 4.580799 9.356924 9.493868 8.111064 6.875358 8.426612 10.615769 10.856205 7.087762 11.810714 11.921521 3.445839 8.080808 3.934314 2.175255 3.447376 1.095279 8.490593 2.180880 8.802512 10.713524 11.141757 6.312025 12.765470 12.945112 5.027918 2.531727 4.349648 0.000000 3.339648 2.652819 4.627251 5.671529 5.605954 6.922561 4.585626 5.159258 7.301894 5.666562 8.028973 6.560055 6.965989 8.051317 5.715012 2.149521 4.800373 7.083087 5.565335 7.619950 1.099404 6.963249 8.374758 4.888711 9.014068 7.159602 7.299660 9.050687 3.722101 7.843545 5.282382 8.710802 0.000000 2.559184 3.227856 4.695074 5.920991 4.754463 6.176587 3.970287 4.887547 6.796596 4.547183 7.151927 6.271062 5.801562 7.000379 6.245057 2.159496 5.553846 7.654601 6.499990 8.363769 1.102714 7.861980 7.891814 3.633343 8.198689 7.042117 6.036132 7.962092 4.479596 8.293260 6.351091 9.452844 1.807124 0.000000 2.718631 3.116079 3.707460 4.746497 5.147028 6.415534 3.965717 4.383806 6.668388 5.410946 7.619272 5.820126 6.781315 7.777082 4.775533 2.141166 3.924569 6.142135 4.785359 6.722009 1.104956 6.147354 7.741725 4.734477 8.571032 6.365149 7.236036 8.821926 2.873386 6.888388 4.642120 7.809592 1.802187 1.776937 0.000000 8.235635 7.594505 6.087626 5.352596 9.823683 10.311308 8.431294 7.471457 9.509979 10.880524 11.736492 8.122908 12.204384 12.598534 3.925410 7.678610 3.442843 3.439034 2.183438 2.180897 7.674444 1.095721 10.118864 10.724111 12.227174 7.613492 13.034306 13.677176 4.359553 4.359672 2.508796 2.513357 7.672924 8.654849 6.918382 0.000000 0.6203345 0.1487421 0.1232595 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10936 LenP2D= 34810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.12D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 238 238 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -952.568938250596 -952.101354311115 0.467583939481 -952.424846972315 -0.323492661200 -952.839750516678 -0.414903544363 -952.926141648489 -0.086391131812 -952.939934812235 -0.013793163745 -952.943694086803 -0.003759274568 -952.944839282491 -0.001145195688 -952.945000703508 -0.000161421017 -952.945007103788 -0.000006400280 -952.944916101266 0.000091002523 -952.944913356519 0.000002744746 -952.944916857840 -0.000003501321 -952.944916909839 -0.000000051999 -952.944916970258 -0.000000060419 -952.944916980669 -0.000000010411 -952.944916980993 -0.000000000324 -952.944916981013 -0.000000000020 -952.944916981038 -0.000000000025 -952.944916981 19 9.498947119186e+02 -5.502478352010e+03 1.958511340880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604732. IVT= 206606 IEndB= 206606 NGot= 2818572288 MDV= 2341686557 LenX= 2341686557 LenY= 2341624612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81419484e-01 5.72180717e-02 -5.01373520e-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 8 8 7 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 0.009294765 0.024716567 -0.010858901 -0.011984084 -0.015379977 0.022761780 -0.013950597 0.012708128 0.035318482 0.016331868 -0.009957290 -0.035012317 0.002341351 0.011305585 -0.002863747 -0.003212835 -0.010192977 0.002441922 0.003725108 -0.041547914 0.008836541 -0.028754433 0.013512206 -0.001549730 0.017541393 -0.012027419 0.007590152 -0.016740912 0.016103486 -0.008243439 -0.022304470 -0.001046043 -0.003474668 -0.016327127 -0.023990593 0.006466119 0.010857781 0.020774528 -0.005430502 -0.009029926 -0.023645356 0.006589960 0.021173525 0.000169580 -0.006207962 0.013994698 0.032841329 -0.008699268 0.002027530 -0.015416193 0.003731133 -0.002695515 0.014535850 -0.006766026 0.005252942 -0.006286936 0.002508832 0.003268076 0.007318701 -0.002449968 0.000057385 0.002641609 0.003657055 0.014442662 0.002808897 0.001319853 -0.003489232 -0.004069152 0.000552635 0.005216298 0.003120298 -0.000666575 0.000609238 -0.005659270 0.002019043 0.005233844 -0.001827191 0.001688347 -0.003350641 0.004761424 -0.002136175 -0.006155124 -0.001729007 -0.000414841 -0.004253870 -0.004741967 0.000861019 -0.005625619 0.002649632 -0.002241846 0.003291785 -0.004716010 0.002561377 0.001764129 0.005913013 -0.001385228 -0.000222553 0.002059293 0.003592967 0.000052618 0.002548516 -0.008222308 0.005210027 0.000575495 -0.006484612 0.006409916 0.001169158 0.000610899 0.041547914 0.011823963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -952.996736929324 -952.996828006528 -0.000091077204 -952.996827913195 0.000000093333 -952.996949971167 -0.000122057972 -952.996945509292 0.000004461875 -952.996950726521 -0.000005217229 -952.996950694597 0.000000031924 -952.996950770259 -0.000000075663 -952.996950772251 -0.000000001992 -952.996950772939 -0.000000000688 -952.996950772976 -0.000000000037 -952.996950772943 0.000000000033 -952.996950773 12 9.483436829770e+02 -5.426427808918e+03 1.921813671607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604732. IVT= 206606 IEndB= 206606 NGot= 2818572288 MDV= 2341686557 LenX= 2341686557 LenY= 2341624612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815077 -18.769838 -14.041317 -14.039686 -10.041250 -9.980658 -9.945731 -9.940219 -9.930514 -9.929806 -9.918383 -9.918138 -9.916522 -9.916521 -9.916346 -9.916038 -9.915824 -9.915540 -9.914920 -9.914050 -9.913322 -9.913111 -1.017288 -0.950481 -0.942166 -0.808530 -0.790266 -0.762470 -0.725464 -0.718788 -0.691350 -0.684986 -0.677726 -0.662603 -0.625441 -0.581892 -0.571902 -0.565017 -0.552030 -0.522490 -0.515604 -0.487253 -0.464812 -0.453401 -0.445106 -0.440273 -0.424499 -0.418065 -0.414456 -0.411887 -0.399062 -0.391374 -0.388147 -0.383999 -0.382270 -0.380130 -0.369473 -0.361984 -0.354143 -0.339992 -0.338147 -0.334446 -0.327493 -0.317766 -0.314669 -0.306199 -0.303383 -0.292578 -0.278474 -0.256676 -0.248283 -0.235847 -0.235232 -0.218182 -0.198395 -0.182111 -0.120580 -0.075761 -0.052054 -0.045419 -0.041549 -0.016990 -0.012568 0.051298 0.056950 0.083135 0.099714 0.101201 0.103442 0.110375 0.119965 0.125062 0.126611 0.131151 0.132880 0.133905 0.139978 0.146304 0.150428 0.162224 0.164012 0.172109 0.176394 0.184500 0.189955 0.200661 0.209663 0.218654 0.225577 0.233990 0.235274 0.242348 0.246960 0.250526 0.254052 0.259791 0.264148 0.272892 0.276806 0.280266 0.285635 0.293831 0.296043 0.308974 0.322094 0.324404 0.328044 0.330189 0.341061 0.345605 0.347588 0.349137 0.353064 0.362362 0.365044 0.369334 0.371610 0.374208 0.379353 0.382506 0.387052 0.393345 0.396031 0.398617 0.400807 0.406770 0.413784 0.416450 0.423222 0.424585 0.427044 0.431257 0.435885 0.447078 0.458812 0.470788 0.480504 0.484971 0.492714 0.501740 0.510959 0.535266 0.544378 0.560771 0.569227 0.576701 0.586413 0.599151 0.601896 0.617845 0.620588 0.623206 0.628394 0.640532 0.644242 0.655627 0.659176 0.667123 0.687262 0.706217 0.731898 0.755752 0.768627 0.785457 0.799986 0.825537 0.827495 0.862363 0.880357 0.897158 0.904477 0.923373 0.930476 0.934095 0.953123 0.962757 0.971318 0.988740 0.992042 1.000845 1.019109 1.023810 1.033445 1.039725 1.058432 1.093856 1.106017 1.126221 1.138561 1.145080 1.170639 1.187452 1.205009 1.227080 1.256314 1.272003 1.289232 1.304651 1.318989 1.420897 1.455427 1.479633 1.495244 1.565137 1.675445 1.745180 22.254969 22.272882 22.373075 22.467258 22.533075 22.547909 22.562648 22.570286 22.601064 22.608429 22.627567 22.663482 22.669452 22.680862 22.738219 22.755528 22.765397 22.786852 31.483111 31.599998 41.525794 41.539651 29.115033 29.116482 22.045227 22.045304 15.958391 15.954358 15.952996 15.954962 15.952697 15.953440 15.956279 15.955745 15.955875 15.954992 15.954507 15.954994 15.955961 15.954008 15.954820 15.954803 15.953971 15.954666 2.499318 2.684268 2.212859 1.563346 1.556639 1.592811 1.669003 1.673481 1.577223 1.620192 1.709692 1.682139 1.773848 1.725003 1.535130 1.531687 1.508502 1.585218 1.553755 1.267675 1.267778 1.537871 1.439086 1.478380 1.306493 1.527640 1.798953 1.391496 1.302201 1.251854 1.419428 1.298413 1.405667 1.322866 1.289479 1.363148 1.336813 1.530993 1.738447 1.488113 1.204581 1.536349 1.529714 1.509770 1.564935 1.283233 1.949272 1.611471 1.343698 1.381173 2.020538 1.288154 1.433394 1.989141 1.741295 1.490394 2.188081 1.397243 1.525093 1.656638 1.604367 1.890963 2.003037 1.418278 1.700257 1.354851 1.383865 1.355057 1.537888 1.141153 1.212749 1.412405 1.233708 1.241705 1.289813 1.470851 1.383641 1.393100 1.526127 1.713092 1.526960 1.640644 1.470197 2.023699 1.024608 1.171493 1.617674 1.624773 1.289230 1.297893 1.276756 1.490747 1.480348 1.314733 1.397357 1.358876 1.758165 1.585540 1.693094 1.423208 1.557579 1.700539 1.816740 1.563718 1.443300 1.464598 1.836668 1.453465 1.886415 1.676217 1.563185 1.820727 1.906227 1.743652 1.821277 1.655210 1.698869 1.798673 2.039442 2.018803 1.583811 1.673665 1.835016 2.104024 2.029065 1.913462 1.747509 1.765374 2.073765 2.234975 2.053190 2.104559 1.801703 1.857252 2.022339 1.892230 2.117116 1.665601 3.101673 2.493229 2.070496 1.944989 2.028132 2.548985 2.186472 2.241889 2.254234 2.776097 2.778969 2.418228 2.623020 2.222973 2.508055 2.224446 2.586296 2.311737 2.742000 2.715648 2.438759 2.474282 1.874957 2.283634 2.379980 2.417366 2.428443 2.963819 2.762104 2.755009 2.905690 2.832669 2.826930 2.908282 2.819830 2.900084 2.921036 2.923064 2.886075 2.843729 2.798076 2.907645 2.937930 2.782071 2.606222 2.695474 2.741976 2.648124 2.617481 2.879111 2.804370 2.713309 2.809297 3.001822 2.784586 2.761917 2.841999 2.786472 2.826969 2.926365 3.035258 2.899833 3.882722 4.182793 5.147880 5.394039 57.410788 57.412113 57.405481 57.407023 57.409358 57.405446 57.400062 57.403103 57.394813 57.405733 57.392268 57.396607 57.404705 57.401622 57.399865 57.390018 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13234 0.85934 0.94397 0.90633 1.22044 1.08122 1.13540 0.39712 0.29213 0.32779 1.13255 0.85911 0.98063 0.85393 1.08231 1.19130 1.09947 0.37781 0.31614 0.29234 1.15992 0.82998 0.89941 0.84965 0.91178 1.11069 0.82594 0.02954 0.20125 0.26971 1.15995 0.82997 0.90151 0.86473 0.91495 1.10167 0.82330 0.02696 0.22805 0.27264 1.17431 0.81378 0.75202 0.47760 0.91029 0.91091 0.80134 -0.06366 -0.15345 0.18396 1.17436 0.81381 0.75735 0.44907 0.92966 0.89801 0.77600 -0.09567 -0.31790 0.16151 1.17442 0.81371 0.76931 0.35957 0.95619 0.75625 0.81795 0.02063 0.00032 0.18115 1.17434 0.81387 0.76378 0.37620 0.85467 0.91730 0.82327 0.00060 0.03543 0.20707 1.17437 0.81399 0.75051 0.56817 0.92168 0.92164 0.77459 0.13243 0.14756 0.24091 1.17438 0.81401 0.75365 0.54975 0.91845 0.93084 0.76313 0.03901 0.18395 0.23219 1.17438 0.81400 0.75266 0.55648 0.91331 0.92904 0.77163 0.06676 0.20186 0.24500 1.17436 0.81401 0.75154 0.56131 0.95307 0.90322 0.76151 0.05248 0.11192 0.21753 1.17441 0.81414 0.75468 0.53369 0.93335 0.90734 0.76468 0.06809 0.05882 0.22963 1.17442 0.81414 0.75613 0.53446 0.94353 0.89932 0.75813 0.13762 -0.00477 0.22108 1.17442 0.81404 0.77284 0.34378 0.85333 0.90708 0.81523 -0.00892 -0.03338 0.17746 1.17474 0.81396 0.81561 0.24236 0.72774 0.90404 0.77166 0.13678 0.06648 0.09172 1.17439 0.81407 0.75666 0.53497 0.93968 0.89399 0.77565 0.05229 0.13356 0.20811 1.17442 0.81405 0.75839 0.54837 0.92030 0.91331 0.76771 0.04629 0.17754 0.22313 1.17442 0.81414 0.75637 0.52659 0.91375 0.90949 0.78023 -0.03783 0.13813 0.22514 1.17442 0.81418 0.75667 0.51855 0.92615 0.89986 0.78025 0.05240 0.06426 0.21624 1.17417 0.81433 0.72773 0.71365 0.93355 0.85899 0.95446 0.21039 0.14523 0.22012 1.17444 0.81416 0.75913 0.53385 0.94035 0.88684 0.76584 0.13954 0.02147 0.20050 0.51475 0.24537 0.51332 0.22732 0.51548 0.23906 0.50860 0.21235 0.51562 0.25242 0.51559 0.25331 0.51115 0.22627 0.51197 0.23653 0.51531 0.25660 0.51539 0.25272 0.50541 0.24849 0.50333 0.24588 0.50111 0.24125 0.51536 0.25328 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 O O N 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 -0.296070 -0.185592 -0.087863 -0.123720 0.192911 0.453792 0.150498 0.033460 -0.445839 -0.359364 -0.425121 -0.300964 -0.238835 -0.234051 0.184112 0.254922 -0.283375 -0.343519 -0.200447 -0.202965 -0.752612 -0.236106 0.239872 0.259356 0.245459 0.279053 0.231959 0.231102 0.262573 0.251497 0.228089 0.231894 0.246104 0.250790 0.257637 0.231365 0.00000 -8.11769770e-02 4.37890382e-01 -5.01602507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2063 1.1130 -1.2749 1.7049 -94.6842 -107.1021 -137.4203 2.9985 0.4030 8.7945 18.3846 5.9668 -24.3514 2.9985 0.4030 8.7945 18.9863 6.8755 5.4694 -5.4752 -11.6807 -4.5980 1.2945 -5.0190 10.3111 2.1765 -7488.9276 -1606.4460 -671.4558 -69.9432 -37.8641 -51.2545 -257.5103 -35.4051 -383.9049 -1633.0389 -1750.1834 -382.2830 16.2663 0.6801 -29.9202 0 -952.9969508 4.447E-9 2.154E-5 13.668516,4.4361764,-18.1046924,2.2293438,0.2996173,6.538509 C01 [X(C18H14N2O2)] -0.081177 0.4378904 -0.5016025 @ 0.000062166 0.000043859 0.000061991 0.000021157 -0.000026219 0.000041864 0.000027129 -0.000025395 -0.000003279 -0.000059325 0.000031046 0.000005497 0.000000969 -0.000004048 0.000015086 0.000006550 0.000004347 0.000002004 -0.000071531 -0.000020336 -0.000005281 -0.000011073 -0.000014253 -0.000011966 0.000000521 -0.000001759 -0.000016626 0.000018741 0.000001549 -0.000000246 0.000008573 -0.000002957 -0.000007788 -0.000014688 -0.000003746 -0.000007094 -0.000009666 -0.000006564 -0.000000906 -0.000001593 0.000011670 0.000002271 0.000080178 -0.000013041 0.000002529 -0.000038472 0.000001303 -0.000107273 -0.000000412 -0.000001497 0.000001897 -0.000037668 0.000019407 0.000001286 0.000013447 0.000004639 0.000001385 0.000000611 -0.000007760 0.000007991 -0.000018295 0.000011874 0.000013009 -0.000005954 0.000013226 -0.000010601 0.000003116 0.000000856 0.000005708 -0.000006885 0.000000003 0.000002854 -0.000004686 0.000004020 -0.000002716 0.000009028 0.000004471 -0.000003894 0.000001736 0.000002562 0.000000696 -0.000000133 -0.000001997 -0.000002715 -0.000001955 -0.000001055 -0.000006915 0.000011022 -0.000001064 -0.000006970 -0.000002076 -0.000003892 0.000005392 0.000002810 0.000006342 -0.000007359 -0.000002396 -0.000009010 0.000010015 0.000005399 0.000000556 0.000002874 0.000010140 -0.000008422 0.000013374 0.000003514 -0.000008714 0.000003906 276.2047999999998 AuxInfo=1/0/N:21,22,19,20,14,13,11,17,18,10,9,12,16,6,15,5,8,7,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:36OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s1s5;s3s7;s6;s5;s6;s8s9;s10;s11s13;s4;s1s2;s15;s15;s17;s18;s16;s19s20;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000112895 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,19,20,14,13,11,17,18,10,9,12,16,6,15,5,8,7,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:36OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s1s5;s3s7;s6;s5;s6;s8s9;s10;s11s13;s4;s1s2;s15;s15;s17;s18;s16;s19s20;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24373.inp" -scrdir="/scratch/" chk=000112895-Freq.chk nprocshared=12 mem=21GB #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 000112895 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 16 16 14 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 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000100 0.000030 0.119129 0.028857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.716237e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1603.2735092833 248 584 248 76 76 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 36 36 36 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 0 276.2047999999998 AuxInfo=1/0/N:21,22,19,20,14,13,11,17,18,10,9,12,16,6,15,5,8,7,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:36OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s1s5;s3s7;s6;s5;s6;s8s9;s10;s11s13;s4;s1s2;s15;s15;s17;s18;s16;s19s20;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354188 0.000000 2.773717 3.072800 0.000000 4.082119 4.104952 1.310415 0.000000 2.433057 3.854869 3.751017 4.779834 0.000000 3.752205 4.900718 4.286579 5.011799 1.448510 0.000000 1.416527 2.851084 2.412958 3.572002 1.432256 2.472734 0.000000 2.456641 3.224652 1.424787 2.296502 2.484703 2.863919 1.410437 0.000000 4.244220 5.106512 3.785615 4.160567 2.490480 1.438353 2.829362 2.456811 0.000000 2.848357 4.345814 4.920503 6.061268 1.433032 2.489085 2.508984 3.802585 3.797656 0.000000 4.909319 6.070078 5.716059 6.420928 2.476959 1.430402 3.774762 4.294141 2.509580 2.841286 0.000000 3.760772 4.415930 2.534766 2.775258 2.862739 2.460182 2.454697 1.440019 1.387247 4.295538 3.774876 0.000000 4.245138 5.614048 6.174894 7.234959 2.455330 2.852382 3.777616 4.939987 4.290459 1.397287 2.453034 5.129729 0.000000 5.106664 6.369557 6.511875 7.390754 2.844134 2.460368 4.275894 5.139989 3.785254 2.453240 1.398734 4.920544 1.430144 0.000000 4.905377 4.639004 2.309856 1.431392 6.039761 6.403243 4.722743 3.601432 5.591849 7.230001 7.822769 4.206582 8.477863 8.740000 0.000000 1.432487 1.239311 2.967628 4.189300 3.554347 4.805359 2.471049 3.126668 5.157659 3.901891 5.977576 4.492017 5.264433 6.168307 4.719410 0.000000 4.808336 4.341392 2.802233 2.533785 6.448490 7.085613 5.033522 4.224357 6.504521 7.451892 8.514505 5.161923 8.790050 9.264300 1.424538 4.324561 0.000000 6.270239 5.974435 3.574657 2.405873 7.183093 7.345248 5.950934 4.700523 6.337364 8.452005 8.725000 4.972692 9.637584 9.760566 1.420543 6.128538 2.462654 0.000000 6.107236 5.504855 4.204200 3.793011 7.846453 8.489084 6.425815 5.626152 7.870312 8.815739 9.918603 6.509890 10.167502 10.667886 2.446930 5.509537 1.406751 2.827350 0.000000 7.314371 6.868179 4.758153 3.716308 8.463217 8.711242 7.169617 5.996283 7.738661 9.677352 10.104085 6.367247 10.910333 11.104639 2.453430 7.015251 2.839039 1.410315 2.453890 0.000000 2.389360 2.472655 3.957024 5.109386 4.756257 6.098185 3.721534 4.380789 6.509620 4.850977 7.217872 5.804560 6.190606 7.260419 5.320465 1.508970 4.567057 6.727533 5.508692 7.397027 0.000000 7.247426 6.671282 5.010820 4.257202 8.755500 9.219151 7.374234 6.384732 8.415489 9.841065 10.643339 7.028579 11.151149 11.517340 2.829695 6.755804 2.452932 2.445819 1.419084 1.414902 6.876284 0.000000 5.340165 6.109914 4.687706 4.841635 3.477088 2.186600 3.925462 3.453831 1.096133 4.671949 2.733927 2.158853 4.923937 4.126761 6.255542 6.232702 7.298892 6.812886 8.622928 8.222537 7.598530 9.034724 0.000000 2.491616 4.028502 5.015170 6.259795 2.181693 3.474255 2.735600 4.141444 4.669080 1.093880 3.935115 4.928887 2.172064 3.451444 7.279171 3.402952 7.290291 8.587896 8.595661 9.720868 4.095841 9.726990 5.621680 0.000000 5.880528 6.933959 6.343673 6.874700 3.467508 2.181378 4.650574 4.927699 2.733767 3.937560 1.096275 4.115264 3.450445 2.170023 8.302794 6.924645 9.129101 9.068074 10.518789 10.470977 8.211391 11.131621 2.499330 5.031383 0.000000 4.622584 5.028276 2.754039 2.450215 3.955437 3.464862 3.427209 2.170408 2.175346 5.388418 4.680764 1.093479 6.204798 5.910012 3.805760 5.200755 4.977990 4.293429 6.227005 5.702847 6.464000 6.536161 2.521468 5.998507 4.844042 0.000000 4.896091 6.233476 7.081919 8.199778 3.449560 3.947538 4.669196 5.918105 5.385675 2.164315 3.439092 6.201190 1.095235 2.188975 9.391770 5.827169 9.600545 10.597495 10.952346 11.837072 6.577735 12.000438 6.001082 2.507029 4.348066 7.282478 0.000000 6.174564 7.399897 7.593657 8.440316 3.939503 3.453302 5.371320 6.210124 4.673232 3.439143 2.166742 5.895924 2.189439 1.095428 9.804767 7.218585 10.354263 10.793385 11.758711 12.150303 8.279172 12.593313 4.831077 4.350232 2.502975 6.838209 2.512248 0.000000 3.947967 3.477014 2.514881 2.781557 5.834473 6.653858 4.403771 3.868587 6.284658 6.699111 8.061560 5.031703 8.070895 8.676520 2.174191 3.338355 1.093947 3.445178 2.188366 3.932667 3.478267 3.454105 7.187254 6.427046 8.777696 5.081767 8.812884 9.771562 0.000000 6.631281 6.456100 3.863782 2.565832 7.178342 7.122777 6.084128 4.728490 5.967523 8.526956 8.439036 4.675270 9.614622 9.576804 2.165218 6.651821 3.442847 1.095028 3.921951 2.192692 7.412771 3.449380 6.283319 8.797973 8.656627 3.819642 10.625481 10.565301 4.330032 0.000000 6.397431 5.706312 4.892319 4.696687 8.358001 9.138115 6.926279 6.303836 8.647476 9.197915 10.556755 7.320910 10.579019 11.200592 3.441788 5.651757 2.171453 3.923175 1.095893 3.444308 5.381243 2.180493 9.464465 8.853832 11.229258 7.142583 11.287449 12.295784 2.525917 5.017776 0.000000 8.339389 7.899855 5.715519 4.580798 9.356924 9.493867 8.111064 6.875357 8.426612 10.615769 10.856205 7.087762 11.810713 11.921521 3.445839 8.080807 3.934313 2.175255 3.447376 1.095279 8.490593 2.180879 8.802512 10.713524 11.141757 6.312025 12.765470 12.945112 5.027918 2.531727 4.349647 0.000000 3.339648 2.652819 4.627250 5.671529 5.605954 6.922561 4.585626 5.159258 7.301894 5.666562 8.028973 6.560055 6.965989 8.051317 5.715013 2.149522 4.800373 7.083087 5.565335 7.619950 1.099403 6.963249 8.374758 4.888712 9.014069 7.159603 7.299659 9.050687 3.722101 7.843545 5.282382 8.710802 0.000000 2.559184 3.227856 4.695073 5.920992 4.754463 6.176588 3.970287 4.887548 6.796595 4.547184 7.151927 6.271062 5.801563 7.000380 6.245057 2.159496 5.553846 7.654601 6.499989 8.363768 1.102714 7.861980 7.891813 3.633344 8.198690 7.042117 6.036132 7.962093 4.479596 8.293260 6.351090 9.452843 1.807124 0.000000 2.718631 3.116079 3.707459 4.746497 5.147028 6.415534 3.965717 4.383806 6.668388 5.410946 7.619271 5.820126 6.781315 7.777081 4.775533 2.141166 3.924569 6.142136 4.785360 6.722009 1.104956 6.147355 7.741724 4.734476 8.571032 6.365150 7.236035 8.821926 2.873386 6.888388 4.642120 7.809592 1.802187 1.776936 0.000000 8.235635 7.594505 6.087626 5.352595 9.823683 10.311307 8.431294 7.471457 9.509979 10.880524 11.736492 8.122908 12.204383 12.598534 3.925410 7.678610 3.442842 3.439034 2.183437 2.180896 7.674444 1.095720 10.118863 10.724111 12.227174 7.613492 13.034305 13.677176 4.359553 4.359672 2.508796 2.513356 7.672923 8.654848 6.918382 0.000000 C18H14N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:21,22,19,20,14,13,11,17,18,10,9,12,16,6,15,5,8,7,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:36OO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s1s5;s3s7;s6;s5;s6;s8s9;s10;s11s13;s4;s1s2;s15;s15;s17;s18;s16;s19s20;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6203345 0.1487421 0.1232595 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= 12880 NPrTT= 66934 LenC2= 10936 LenP2D= 34810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.12D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 238 238 238 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -952.656313104224 -952.498661225388 0.157651878836 -952.844255680478 -0.345594455090 -952.851269971192 -0.007014290714 -952.936900187503 -0.085630216311 -952.992351091659 -0.055450904156 -952.995943132812 -0.003592041153 -952.996711315516 -0.000768182704 -952.996933667145 -0.000222351629 -952.996946080041 -0.000012412896 -952.996966003670 -0.000019923629 -952.996965746393 0.000000257277 -952.996966303751 -0.000000557358 -952.996966363021 -0.000000059270 -952.996966445736 -0.000000082715 -952.996966450224 -0.000000004488 -952.996966450706 -0.000000000482 -952.996966450696 0.000000000010 -952.996966450720 -0.000000000024 -952.996966451 19 9.483435851793e+02 -5.426427709053e+03 1.921813648139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484606132. IVT= 208006 IEndB= 208006 NGot= 2818572288 MDV= 2341685157 LenX= 2341685157 LenY= 2341623212 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408953. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 2.25D+03 3.64D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 4.09D+02 3.53D+00. 108 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 2.36D+00 1.51D-01. 108 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.08D-03 2.17D-03. 91 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.68D-07 4.01D-05. 16 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.48D-11 2.26D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 3.33D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.13D-15 Solved reduced A of dimension 542 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 497.338 -6.231 225.317 2.564 -10.999 97.114 1019.633 -69.691 480.156 20.868 -37.943 176.170 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2699.800S Tue Aug 8 23:58:29 2017 -18.81508 -18.76983 -14.04133 -14.03969 -10.04125 -9.98066 -9.94573 -9.94022 -9.93052 -9.92981 -9.91838 -9.91814 -9.91653 -9.91652 -9.91635 -9.91604 -9.91583 -9.91554 -9.91492 -9.91404 -9.91332 -9.91311 -1.01729 -0.95048 -0.94217 -0.80853 -0.79027 -0.76247 -0.72547 -0.71879 -0.69135 -0.68499 -0.67773 -0.66260 -0.62544 -0.58189 -0.57190 -0.56502 -0.55203 -0.52249 -0.51561 -0.48726 -0.46481 -0.45340 -0.44511 -0.44027 -0.42450 -0.41806 -0.41445 -0.41189 -0.39906 -0.39137 -0.38815 -0.38400 -0.38227 -0.38013 -0.36947 -0.36198 -0.35414 -0.33999 -0.33815 -0.33445 -0.32749 -0.31777 -0.31467 -0.30620 -0.30338 -0.29258 -0.27847 -0.25668 -0.24828 -0.23585 -0.23523 -0.21818 -0.19840 -0.18211 -0.12058 -0.07576 -0.05205 -0.04542 -0.04155 -0.01699 -0.01256 0.05130 0.05695 0.08314 0.09971 0.10121 0.10345 0.11038 0.11997 0.12506 0.12661 0.13115 0.13289 0.13391 0.13999 0.14632 0.15043 0.16223 0.16402 0.17212 0.17640 0.18451 0.18996 0.20067 0.20965 0.21867 0.22558 0.23398 0.23530 0.24236 0.24696 0.25054 0.25405 0.25981 0.26418 0.27288 0.27682 0.28028 0.28564 0.29387 0.29604 0.30899 0.32207 0.32438 0.32801 0.33019 0.34106 0.34562 0.34758 0.34915 0.35307 0.36235 0.36505 0.36931 0.37161 0.37423 0.37937 0.38250 0.38705 0.39335 0.39603 0.39860 0.40081 0.40677 0.41382 0.41642 0.42324 0.42464 0.42705 0.43125 0.43588 0.44709 0.45880 0.47079 0.48051 0.48497 0.49271 0.50171 0.51098 0.53523 0.54434 0.56073 0.56920 0.57669 0.58640 0.59916 0.60192 0.61784 0.62058 0.62322 0.62838 0.64052 0.64422 0.65561 0.65915 0.66713 0.68725 0.70619 0.73190 0.75573 0.76868 0.78541 0.79998 0.82551 0.82747 0.86236 0.88033 0.89716 0.90449 0.92338 0.93044 0.93412 0.95315 0.96277 0.97133 0.98877 0.99209 1.00089 1.01906 1.02382 1.03342 1.03969 1.05846 1.09386 1.10606 1.12624 1.13859 1.14513 1.17058 1.18744 1.20502 1.22697 1.25635 1.27201 1.28925 1.30469 1.31900 1.42089 1.45544 1.47962 1.49521 1.56510 1.67552 1.74517 22.25497 22.27288 22.37308 22.46726 22.53307 22.54791 22.56265 22.57028 22.60107 22.60843 22.62756 22.66348 22.66945 22.68086 22.73822 22.75553 22.76540 22.78685 31.48311 31.60000 41.52580 41.53965 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 O O N 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 -0.296055 -0.185642 -0.087811 -0.123693 0.192921 0.453571 0.150470 0.033507 -0.445715 -0.359222 -0.424982 -0.301039 -0.238870 -0.234100 0.184101 0.254979 -0.283468 -0.343463 -0.200421 -0.202980 -0.752568 -0.236117 0.239822 0.259305 0.245409 0.279044 0.231974 0.231123 0.262597 0.251487 0.228091 0.231896 0.246074 0.250761 0.257639 0.231375 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 O O N N C C C C C C C C C C C C C C C C C C -0.296055 -0.185642 -0.087811 -0.123693 0.192921 0.453571 0.150470 0.033507 -0.205893 -0.099917 -0.179573 -0.021995 -0.006896 -0.002977 0.184101 0.254979 -0.020871 -0.091976 0.027671 0.028915 0.001906 -0.004742 0.00000 -7.62449460e-02 1.83160134e-01 -6.40656927e-01 4.97337650e+02 -6.23112658e+00 2.25317266e+02 2.56350410e+00 -1.09992960e+01 9.71139083e+01 -8.9369 -0.0006 0.0004 0.0007 2.9508 5.9847 14.1916 35.0337 44.0134 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0768 35.0195 43.9777 60.0416 65.5157 83.4657 100.6755 103.6399 154.0604 176.2310 197.0718 227.1992 245.9453 268.5922 277.5700 327.3789 363.4863 406.5446 418.5881 425.2143 482.1457 488.8984 497.4249 527.3482 531.7316 543.3170 547.7326 578.0827 609.6516 631.2177 642.1714 680.4264 691.2758 723.0103 754.4337 764.9967 780.6057 784.1047 809.0477 843.6834 848.8999 874.3919 882.0943 892.4424 938.4805 946.6069 968.0891 982.0420 983.8037 986.7258 993.1292 998.6208 999.2149 1015.2392 1027.6018 1034.8067 1059.0509 1076.9766 1140.4848 1147.1646 1151.3714 1169.0481 1170.7329 1177.5306 1192.5518 1231.5354 1237.2995 1267.3474 1305.4126 1344.1256 1361.9180 1381.6694 1389.7375 1408.0796 1419.4851 1440.0156 1444.1348 1446.2627 1451.4135 1453.8767 1466.0073 1504.8417 1571.6374 1582.2930 1598.4688 1601.8156 1631.8570 1695.6034 3007.0314 3096.3168 3126.2948 3128.8059 3132.9576 3139.9736 3140.2954 3143.8983 3153.8687 3157.0478 3167.2000 3172.2675 3173.2800 3174.5043 3.8166 5.5230 4.5066 6.1636 4.4036 4.5845 5.6121 1.0908 4.9133 5.2783 6.0333 6.1695 5.7951 6.2726 5.9839 3.8711 5.1631 2.8887 3.3527 5.5832 6.1961 6.0518 3.4357 3.4278 5.4179 3.8640 3.9871 5.3082 6.5682 6.6175 5.2335 4.0376 1.8898 5.3368 6.3152 1.3130 2.3308 3.0906 3.2961 1.5005 1.2552 5.5121 6.8010 1.6953 1.5150 5.5728 1.3701 2.2621 1.5214 3.9055 1.3342 1.3480 1.3400 2.0692 2.1722 1.6472 3.6224 1.4994 2.0012 1.3399 1.7869 1.3412 1.0659 1.4210 2.3279 2.0360 3.0006 1.7818 1.4067 4.7875 3.6542 1.2525 8.7563 4.5509 2.7533 4.3166 2.6680 2.5806 1.0694 1.0596 2.3004 3.7745 8.2741 6.2422 6.0693 6.2449 7.1067 10.5452 1.0373 1.0961 1.0866 1.0852 1.0893 1.0889 1.0896 1.1016 1.0933 1.0949 1.0967 1.0988 1.0949 1.0982 0.0004 0.0040 0.0051 0.0131 0.0111 0.0188 0.0335 0.0069 0.0687 0.0966 0.1381 0.1876 0.2065 0.2666 0.2716 0.2444 0.4019 0.2813 0.3461 0.5948 0.8486 0.8523 0.5009 0.5616 0.9025 0.6720 0.7048 1.0451 1.4383 1.5535 1.2716 1.1014 0.5321 1.6437 2.1178 0.4527 0.8368 1.1195 1.2711 0.6293 0.5329 2.4830 3.1178 0.7955 0.7861 2.9421 0.7566 1.2853 0.8676 2.2404 0.7753 0.7921 0.7882 1.2566 1.3515 1.0392 2.3938 1.0247 1.5337 1.0389 1.3957 1.0800 0.8608 1.1609 1.9506 1.8194 2.7065 1.6861 1.4124 5.0962 3.9934 1.4087 9.9641 5.3162 3.2687 5.2738 3.2783 3.1803 1.3273 1.3196 2.9129 5.0360 12.0414 9.2079 9.1369 9.4407 11.1501 17.8630 5.5261 6.1913 6.2571 6.2591 6.2996 6.3257 6.3310 6.4154 6.4070 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