Gaussian 09 GINC-KIMIK2025 CBGUSER 000229543 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 392.2371999999997 0 1 AuxInfo=1/0/N:30,28,29,26,23,18,25,19,17,21,27,24,22,20,12,14,13,16,11,15,7,10,9,8,5,6,3,4,1,2/E:(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1,29.1,30.1/rA:42O1O1O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;;s11;s11;s12;s7s13s14;s8s11;s13;s12;s14;s9s17;s16s20;s10s19;s18s22;s7;s24;s24;s25;s26;s27s28;s27;s17;s18;s19;s21;s23;s25;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19031.inp" -scrdir="/scratch/" chk=000229543.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 16 16 14 14 14 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 8 9 10 11 11 11 12 12 13 13 14 14 16 17 17 18 18 19 19 20 21 22 23 24 24 25 25 26 26 27 27 28 28 29 30 30 30 8 8 9 9 10 10 15 24 16 20 22 12 13 16 14 18 15 17 15 19 21 20 31 23 32 22 33 21 34 23 35 25 26 27 36 28 37 29 30 29 38 39 40 41 42 1.2157 1.2175 1.2159 1.2171 1.2183 1.2183 1.2806 1.4285 1.4854 1.4871 1.487 1.4816 1.4344 1.3947 1.436 1.3852 1.4976 1.3819 1.4966 1.38 1.4138 1.4133 1.1018 1.4084 1.0971 1.4131 1.0991 1.3929 1.1052 1.395 1.0986 1.4057 1.4044 1.4018 1.0873 1.3977 1.0879 1.4065 1.4924 1.3954 1.091 1.0885 1.0981 1.0994 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 1 1 2 3 3 4 5 5 6 12 12 13 11 11 14 11 11 15 12 12 15 7 7 13 8 8 11 13 13 20 12 12 23 14 14 22 9 9 17 16 16 20 10 10 19 18 18 22 7 7 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 27 27 27 40 40 41 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 24 2 16 16 4 20 20 6 22 22 13 16 16 14 18 18 15 17 17 15 19 19 13 14 14 11 21 21 20 31 31 23 32 32 22 33 33 17 21 21 20 34 34 19 23 23 22 35 35 25 26 26 27 36 36 28 37 37 29 30 30 29 38 38 28 39 39 40 41 42 41 42 42 125.9755 125.4356 116.5661 117.9892 125.9403 117.0946 116.9651 125.3863 117.2922 117.3214 107.8454 133.8076 118.3335 108.1302 131.6931 120.1745 109.8514 122.5644 127.5835 109.631 121.2882 129.0794 121.4236 134.04 104.5337 124.0175 115.987 119.9955 117.4763 121.6322 120.8912 119.0061 122.0256 118.9634 117.4853 122.4636 120.0511 119.0158 119.3042 121.6799 119.9394 119.9104 120.1498 118.6477 119.3331 122.0189 120.0268 119.9824 119.9906 120.526 118.1225 121.1723 119.3495 120.3193 120.3152 118.7461 120.5517 120.6985 119.6723 120.2903 120.0274 120.7644 119.4449 119.7908 120.2925 119.8293 119.8781 112.8944 112.091 110.6921 106.8333 107.0459 106.9488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 24 24 15 15 1 1 2 2 3 3 4 4 5 5 6 6 13 13 16 16 12 12 16 16 12 12 13 13 11 11 18 18 11 11 14 14 11 11 17 17 11 11 15 15 12 12 19 19 12 12 15 15 8 8 11 11 13 13 31 31 12 12 32 32 14 14 33 33 9 9 17 17 10 10 19 19 7 7 26 26 7 7 25 25 24 24 36 36 24 24 37 37 25 25 30 30 25 25 25 29 29 29 26 26 38 38 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 27 28 28 28 28 15 15 24 24 16 16 16 16 20 20 20 20 22 22 22 22 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 18 18 18 18 15 15 15 15 17 17 17 17 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 22 22 22 22 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 29 29 29 29 13 14 25 26 11 21 11 21 17 21 17 21 19 23 19 23 14 18 14 18 15 17 15 17 8 21 8 21 15 19 15 19 23 32 23 32 7 14 7 14 20 31 20 31 7 13 7 13 22 33 22 33 20 34 20 34 9 21 9 21 22 35 22 35 10 23 10 23 16 34 16 34 18 35 18 35 27 36 27 36 28 37 28 37 29 30 29 30 29 38 29 38 28 39 28 39 40 41 42 40 41 42 27 39 27 39 -179.1686 1.5306 71.3473 -113.4616 147.5131 -32.4453 -33.5217 146.5199 -1.715 178.1442 178.2082 -1.9326 177.2507 -2.9475 -2.8688 176.9331 -0.4653 178.9752 -179.0544 0.386 0.8708 -178.8667 179.7141 -0.0234 -2.3571 177.5997 179.1687 -0.8745 -0.1173 179.4932 -179.634 -0.0235 -179.4445 1.3717 -0.0596 -179.2434 179.6027 -0.9166 -0.6764 178.8043 0.5369 -179.6875 -179.1516 0.6241 -179.9962 0.6202 0.4327 -178.9509 0.1613 -179.8813 179.6886 -0.354 -178.7906 1.4524 1.2492 -178.5077 179.6974 -0.1583 -0.08 -179.9357 -0.0012 -179.8689 179.208 -0.6598 179.5713 -0.225 -0.3872 179.8165 179.4182 -0.8255 -0.7265 179.0298 -179.6473 0.2204 0.1476 -179.9847 174.9194 -3.6272 -0.1235 -178.67 -175.3715 3.938 -0.2129 179.0965 0.5462 179.3894 179.0928 -2.064 0.1245 -179.9293 -179.1839 0.7623 -0.638 179.4433 -179.4843 0.597 20.4575 141.1652 -99.5197 -160.7034 -39.9956 79.3195 0.3 -179.7813 -179.646 0.2726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 252 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= 20910 NPrTT= 110412 LenC2= 16712 LenP2D= 51737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.21D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00537 0.00541 0.00577 0.00865 0.00868 0.01062 0.01436 0.01555 0.01559 0.01586 0.01610 0.01679 0.01720 0.01733 0.01791 0.01935 0.02017 0.02027 0.02032 0.02042 0.02054 0.02065 0.02072 0.02080 0.02089 0.02115 0.02134 0.02143 0.02148 0.02165 0.02191 0.02246 0.03313 0.05281 0.07160 0.07310 0.08422 0.09659 0.09694 0.15432 0.15625 0.15957 0.15991 0.15996 0.15998 0.16000 0.16000 0.16001 0.16008 0.16032 0.16052 0.20142 0.21498 0.22060 0.22595 0.23122 0.23511 0.23578 0.23655 0.24070 0.24576 0.24828 0.24925 0.24959 0.24993 0.24998 0.24999 0.25002 0.25004 0.25009 0.25078 0.25154 0.26714 0.29884 0.30754 0.31082 0.32757 0.33113 0.33295 0.33473 0.33502 0.33692 0.33752 0.33772 0.33827 0.33889 0.33989 0.34625 0.34695 0.34988 0.35056 0.35190 0.35910 0.37088 0.37806 0.40176 0.41067 0.41317 0.41521 0.41989 0.42915 0.43930 0.44609 0.44649 0.44985 0.45618 0.45734 0.45941 0.46918 0.47706 0.48141 0.49408 0.63684 0.75725 0.76996 0.96085 0.96393 0.96811 0.97240 0.97401 RFO step: Lambda=-6.94956671D-07. 1 2 0.00125810 0.00000084 0.00000047 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.43366 2.43803 2.43610 2.43635 2.43695 2.44068 2.47955 2.66561 2.80912 2.80976 2.80910 2.80953 2.71372 2.68895 2.72765 2.67430 2.81175 2.64424 2.82347 2.65572 2.66836 2.66442 2.06479 2.66366 2.05870 2.66508 2.06197 2.65723 2.06532 2.66992 2.06535 2.69686 2.68985 2.66922 2.07201 2.66123 2.06734 2.68789 2.86865 2.67187 2.06952 2.07168 2.08520 2.08670 2.09194 2.22537 2.16401 2.05577 2.06306 2.17530 2.05109 2.05680 2.16859 2.05778 2.05681 1.87232 2.37761 2.03214 1.88958 2.30414 2.08838 1.92421 2.15669 2.20228 1.90465 2.11046 2.26548 2.09398 2.35511 1.83277 2.16115 2.00370 2.11828 2.04683 2.11356 2.12276 2.08767 2.10845 2.08696 2.05509 2.14230 2.08578 2.08211 2.07037 2.13071 2.08133 2.10050 2.10135 2.06637 2.07718 2.13960 2.08497 2.11668 2.08152 2.14922 2.04431 2.08491 2.11308 2.08346 2.08578 2.08654 2.07404 2.12251 2.06877 2.10781 2.10641 2.10312 2.08786 2.09200 2.10813 2.08319 2.09171 1.94941 1.94552 1.93257 1.88629 1.87409 1.87260 -2.99657 0.20972 0.78314 -2.46374 2.70512 -0.44792 -0.46365 2.66650 -0.01669 3.12473 3.12474 -0.01702 3.09981 -0.05110 -0.04451 3.08776 -0.03089 3.05902 -3.11738 -0.02747 0.04747 -3.09689 -3.13668 0.00214 -0.09548 3.05828 3.10487 -0.02455 0.00292 3.07447 -3.09450 -0.02295 -3.06924 0.08762 0.01588 -3.11044 -3.13916 -0.04498 0.00529 3.09948 0.01554 -3.13471 -3.12927 0.00366 3.10848 0.02491 0.04512 -3.03845 0.01583 -3.12092 3.07125 -0.06551 -3.10186 0.03472 0.02859 -3.11801 3.12969 -0.01172 -0.00319 3.13858 -0.00256 -3.13849 3.12395 -0.01197 3.12971 -0.00221 -0.01656 3.13471 3.13204 -0.00454 -0.00973 3.13687 -3.13636 -0.00032 -0.00450 3.13154 3.07624 -0.02045 0.04227 -3.05442 -3.10825 0.04767 -0.06789 3.08803 0.00397 3.12458 3.10060 -0.06197 0.04794 -3.11491 -3.10839 0.01195 -0.02477 3.13632 3.13779 0.01570 0.35561 2.46777 -1.73213 -2.80742 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0.00004 -0.00007 0.00026 0.00013 0.00000 -0.00002 -0.00007 -0.00005 -0.00006 0.00014 -0.00039 0.00026 0.00011 -0.00006 0.00004 0.00002 -0.00008 0.00012 -0.00004 -0.00005 0.00022 -0.00018 0.00013 -0.00016 0.00005 0.00001 0.00008 -0.00008 -0.00014 -0.00002 0.00015 0.00005 -0.00007 0.00009 -0.00042 0.00014 0.00028 -0.00010 0.00000 0.00010 0.00002 -0.00024 0.00022 -0.00018 0.00008 0.00010 -0.00014 -0.00018 0.00031 -0.00038 0.00023 0.00015 -0.00007 -0.00024 0.00031 -0.00017 0.00030 -0.00013 -0.00037 0.00041 -0.00009 0.00016 -0.00020 0.00004 -0.00008 -0.00007 0.00015 -0.00012 -0.00004 0.00015 0.00014 -0.00017 0.00003 -0.00004 0.00001 0.00003 -0.00006 -0.00002 -0.00020 0.00011 0.00014 0.00005 0.00051 -0.00130 0.00165 0.00117 0.00193 0.00143 0.00101 0.00051 -0.00008 -0.00001 0.00007 0.00014 0.00001 -0.00003 0.00003 -0.00001 -0.00006 0.00051 -0.00001 0.00055 -0.00074 -0.00023 -0.00076 -0.00025 0.00002 0.00055 0.00006 0.00059 0.00082 0.00063 0.00034 0.00015 -0.00054 -0.00035 0.00008 0.00027 -0.00011 0.00120 -0.00063 0.00068 -0.00013 0.00003 0.00046 0.00061 0.00039 -0.00123 0.00061 -0.00100 -0.00025 0.00005 -0.00050 -0.00020 -0.00007 0.00005 -0.00056 -0.00044 0.00026 0.00018 0.00010 0.00003 -0.00021 -0.00016 -0.00040 -0.00035 0.00007 0.00012 -0.00022 -0.00017 0.00008 -0.00003 0.00015 0.00004 0.00016 0.00011 0.00011 0.00006 -0.00039 -0.00057 0.00007 -0.00011 0.00013 0.00028 -0.00035 -0.00020 0.00014 0.00000 0.00031 0.00018 0.00044 0.00043 0.00028 0.00027 -0.00006 -0.00015 0.00008 -0.00002 0.00050 0.00058 0.00050 0.00036 0.00044 0.00035 -0.00023 -0.00013 -0.00022 -0.00012 2.43399 2.43831 2.43643 2.43664 2.43728 2.44102 2.47970 2.66563 2.80950 2.80992 2.80928 2.80953 2.71383 2.68904 2.72762 2.67446 2.81166 2.64445 2.82368 2.65606 2.66860 2.66422 2.06470 2.66375 2.05864 2.66501 2.06177 2.65740 2.06509 2.66990 2.06525 2.69690 2.68991 2.66930 2.07208 2.66114 2.06738 2.68782 2.86892 2.67200 2.06951 2.07166 2.08513 2.08665 2.09188 2.22552 2.16362 2.05602 2.06317 2.17524 2.05112 2.05682 2.16852 2.05789 2.05678 1.87227 2.37783 2.03196 1.88972 2.30397 2.08843 1.92421 2.15677 2.20220 1.90451 2.11044 2.26563 2.09402 2.35504 1.83287 2.16073 2.00383 2.11856 2.04673 2.11356 2.12286 2.08769 2.10822 2.08718 2.05491 2.14239 2.08588 2.08198 2.07019 2.13102 2.08095 2.10073 2.10150 2.06630 2.07694 2.13991 2.08479 2.11698 2.08140 2.14885 2.04473 2.08482 2.11324 2.08327 2.08582 2.08645 2.07397 2.12266 2.06865 2.10777 2.10656 2.10326 2.08769 2.09203 2.10809 2.08320 2.09174 1.94935 1.94549 1.93237 1.88641 1.87423 1.87266 -2.99607 0.20843 0.78480 -2.46257 2.70705 -0.44649 -0.46264 2.66701 -0.01677 3.12472 3.12482 -0.01688 3.09983 -0.05113 -0.04448 3.08775 -0.03095 3.05953 -3.11740 -0.02691 0.04674 -3.09713 -3.13744 0.00189 -0.09546 3.05883 3.10493 -0.02396 0.00374 3.07510 -3.09416 -0.02280 -3.06977 0.08727 0.01597 -3.11017 -3.13927 -0.04377 0.00466 3.10016 0.01542 -3.13469 -3.12881 0.00427 3.10887 0.02368 0.04574 -3.03945 0.01559 -3.12087 3.07075 -0.06570 -3.10193 0.03477 0.02803 -3.11845 3.12995 -0.01154 -0.00309 3.13861 -0.00277 -3.13865 3.12355 -0.01232 3.12978 -0.00209 -0.01678 3.13454 3.13212 -0.00458 -0.00957 3.13691 -3.13620 -0.00021 -0.00439 3.13161 3.07585 -0.02103 0.04234 -3.05453 -3.10812 0.04795 -0.06824 3.08783 0.00411 3.12458 3.10092 -0.06180 0.04838 -3.11448 -3.10811 0.01221 -0.02483 3.13617 3.13787 0.01568 0.35611 2.46834 -1.73163 -2.80706 -0.69483 1.38838 -0.00145 3.12065 -3.12172 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000042 0.005358 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.817011e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 8 9 10 11 11 11 12 12 13 13 14 14 16 17 17 18 18 19 19 20 21 22 23 24 24 25 25 26 26 27 27 28 28 29 30 30 30 8 8 9 9 10 10 15 24 16 20 22 12 13 16 14 18 15 17 15 19 21 20 31 23 32 22 33 21 34 23 35 25 26 27 36 28 37 29 30 29 38 39 40 41 42 1.2878 1.2902 1.2891 1.2893 1.2896 1.2916 1.3121 1.4106 1.4865 1.4869 1.4865 1.4867 1.436 1.4229 1.4434 1.4152 1.4879 1.3993 1.4941 1.4053 1.412 1.4099 1.0926 1.4095 1.0894 1.4103 1.0911 1.4061 1.0929 1.4129 1.0929 1.4271 1.4234 1.4125 1.0965 1.4083 1.094 1.4224 1.518 1.4139 1.0951 1.0963 1.1034 1.1042 1.107 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 1 1 2 3 3 4 5 5 6 12 12 13 11 11 14 11 11 15 12 12 15 7 7 13 8 8 11 13 13 20 12 12 23 14 14 22 9 9 17 16 16 20 10 10 19 18 18 22 7 7 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 27 27 27 40 40 41 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 24 2 16 16 4 20 20 6 22 22 13 16 16 14 18 18 15 17 17 15 19 19 13 14 14 11 21 21 20 31 31 23 32 32 22 33 33 17 21 21 20 34 34 19 23 23 22 35 35 25 26 26 27 36 36 28 37 37 29 30 30 29 38 38 28 39 39 40 41 42 41 42 42 127.5045 123.9888 117.7869 118.2044 124.6356 117.5187 117.8457 124.2512 117.9018 117.8467 107.2759 136.2271 116.4328 108.2652 132.0173 119.6554 110.2489 123.5693 126.1815 109.1284 120.9207 129.8025 119.976 134.9376 105.0103 123.8248 114.8034 121.3685 117.2747 121.0981 121.6252 119.6147 120.8054 119.5741 117.7482 122.7449 119.5064 119.2963 118.6232 122.0805 119.2515 120.3495 120.3984 118.3941 119.0135 122.5901 119.4599 121.2768 119.2625 123.1412 117.1306 119.4564 121.0704 119.3737 119.5064 119.5497 118.834 121.6111 118.532 120.7687 120.6882 120.5 119.6258 119.863 120.7868 119.3578 119.846 111.693 111.47 110.7283 108.0767 107.3777 107.2922 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 24 24 15 15 1 1 2 2 3 3 4 4 5 5 6 6 13 13 16 16 12 12 16 16 12 12 13 13 11 11 18 18 11 11 14 14 11 11 17 17 11 11 15 15 12 12 19 19 12 12 15 15 8 8 11 11 13 13 31 31 12 12 32 32 14 14 33 33 9 9 17 17 10 10 19 19 7 7 26 26 7 7 25 25 24 24 36 36 24 24 37 37 25 25 30 30 25 25 25 29 29 29 26 26 38 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 27 28 28 28 15 15 24 24 16 16 16 16 20 20 20 20 22 22 22 22 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 18 18 18 18 15 15 15 15 17 17 17 17 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 22 22 22 22 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 29 29 29 13 14 25 26 11 21 11 21 17 21 17 21 19 23 19 23 14 18 14 18 15 17 15 17 8 21 8 21 15 19 15 19 23 32 23 32 7 14 7 14 20 31 20 31 7 13 7 13 22 33 22 33 20 34 20 34 9 21 9 21 22 35 22 35 10 23 10 23 16 34 16 34 18 35 18 35 27 36 27 36 28 37 28 37 29 30 29 30 29 38 29 38 28 39 28 39 40 41 42 40 41 42 27 39 27 -171.691 12.0163 44.8707 -141.1619 154.9919 -25.6639 -26.565 152.7792 -0.956 179.0341 179.0346 -0.9753 177.6062 -2.928 -2.5502 176.9156 -1.7701 175.2692 -178.613 -1.5738 2.72 -177.4389 -179.7186 0.1225 -5.4707 175.2265 177.8961 -1.4067 0.1673 176.1539 -177.3017 -1.3151 -175.8543 5.0205 0.9101 -178.2152 -179.8608 -2.577 0.3031 177.587 0.8906 -179.6058 -179.294 0.2095 178.1028 1.4272 2.5854 -174.0903 0.9073 -178.8155 175.9696 -3.7532 -177.7237 1.9895 1.6383 -178.6485 179.318 -0.6717 -0.1827 179.8275 -0.1469 -179.8222 178.9892 -0.6861 179.319 -0.1265 -0.9489 179.6055 179.4527 -0.2603 -0.5575 179.7295 -179.7 -0.0181 -0.2578 179.4241 176.2554 -1.1718 2.4218 -175.0054 -178.0896 2.7313 -3.89 176.931 0.2276 179.0253 177.6515 -3.5508 2.7469 -178.4711 -178.0976 0.6844 -1.4192 179.6981 179.7821 0.8995 20.3751 141.3926 -99.2435 -160.8532 -39.8357 79.5282 -0.0697 178.8075 -178.8488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 392.2371999999997 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8.412833 1.486510 4.266170 2.803747 4.710501 2.410290 3.852853 5.484893 6.099524 2.437599 1.410302 6.959929 6.723216 0.000000 6.014282 4.168363 8.843730 8.894921 2.777557 3.653713 5.396856 4.891999 8.197349 2.498635 3.882583 2.441525 4.734646 2.826119 4.300647 4.842749 6.114307 1.409547 2.476210 6.712611 6.198896 1.412861 0.000000 8.472099 7.549792 6.438187 7.957402 6.800777 5.095664 1.410582 7.402682 6.714834 5.522729 4.838540 4.582181 3.776386 3.234880 2.442357 6.136184 4.365073 5.700997 3.395993 5.768278 6.534040 4.793083 5.788051 0.000000 8.978504 7.731339 7.476445 8.866439 6.266673 4.446625 2.495496 7.806274 7.664959 4.999016 5.327633 4.804560 4.502171 3.434277 3.112294 6.676989 5.275867 5.724709 3.225394 6.628394 7.244929 4.484038 5.593316 1.427115 0.000000 9.504057 8.764379 6.843662 8.588937 7.689460 5.818873 2.418067 8.515323 7.314903 6.412508 5.958471 5.774912 4.799810 4.441513 3.593562 7.197277 5.156015 6.881853 4.493145 6.551913 7.457565 5.845625 6.912044 1.423406 2.461835 0.000000 10.362954 9.041125 8.707165 10.210657 6.667519 4.583336 3.778816 9.177804 8.987958 5.434069 6.714776 6.090062 5.903266 4.696931 4.492149 8.078108 6.636521 6.878456 4.190458 8.006122 8.654629 5.283389 6.535366 2.472336 1.412490 2.856685 0.000000 10.808485 9.924925 8.169581 9.967667 7.992083 5.894527 3.711483 9.774670 8.688089 6.729177 7.210728 6.862482 6.120258 5.455316 4.820681 8.500750 6.533411 7.846947 5.203205 7.935991 8.824259 6.453062 7.670576 2.446724 2.821026 1.408260 2.465959 0.000000 11.195103 10.049817 9.005928 10.699771 7.525315 5.327853 4.236776 10.069729 9.434734 6.289468 7.534633 6.998102 6.582156 5.561711 5.181411 8.886199 7.165744 7.847741 5.077779 8.572612 9.351776 6.209935 7.507385 2.828541 2.436706 2.450192 1.422369 1.413895 0.000000 11.101904 9.547152 9.894489 11.277574 6.588925 4.570627 5.043391 9.861075 10.098879 5.486760 7.544512 6.768846 6.916450 5.478992 5.544308 8.897153 7.747515 7.351925 4.783180 9.059093 9.586248 5.596984 6.839562 3.865611 2.548207 4.374693 1.518026 3.857712 2.555679 0.000000 6.076417 6.181338 2.471603 4.013087 9.021079 8.102651 2.737051 5.419484 2.735088 7.951730 3.485796 4.522246 2.175133 4.243560 2.854376 3.937850 1.092641 5.920556 5.475560 2.190307 3.457366 6.647194 6.854922 4.020955 5.063037 4.600810 6.333473 5.964773 6.705862 7.540817 0.000000 3.963656 2.085584 7.952683 7.501143 4.833284 5.777153 5.873848 2.912496 7.059876 4.662217 2.974386 2.183729 4.294578 3.466502 4.576966 3.331748 5.471050 1.089417 3.955238 5.619463 4.738530 3.423815 2.165508 6.696180 6.751201 7.880102 7.931178 8.892374 8.917335 8.373355 6.437286 0.000000 7.994601 6.547189 8.162319 9.090623 3.958676 2.410133 3.223150 6.812780 8.020776 2.678703 4.569064 3.484316 4.319311 2.196471 2.961716 5.981973 5.530670 3.956478 1.091150 6.713722 6.922679 2.166885 3.452075 2.845700 2.525456 3.796514 3.268590 4.297199 4.077019 3.924257 5.730449 5.045580 0.000000 2.400517 3.839470 3.974600 2.430063 9.751253 9.853100 6.224230 2.619851 2.695937 9.133261 3.460278 4.857074 3.891364 5.805253 5.369617 2.178954 3.449855 5.609114 7.164166 2.174169 1.092922 7.650059 7.002069 7.617908 8.327350 8.516742 9.737502 9.891768 10.436776 10.649749 4.356128 5.326178 7.977851 0.000000 6.454088 4.540655 9.838365 9.750545 2.429111 3.971386 6.482888 5.419811 9.130055 2.690486 4.817191 3.441984 5.775109 3.918411 5.393218 5.619514 7.138496 2.186537 3.451544 7.647142 7.012304 2.168017 1.092934 6.820910 6.546649 7.917794 7.389808 8.603912 8.370308 7.555835 7.915204 2.514711 4.330213 7.728191 0.000000 8.419666 7.010847 7.455553 8.630990 5.880272 4.323231 2.745476 7.200754 7.498054 4.675798 4.851851 4.266553 4.223545 3.040721 2.953747 6.173726 5.117997 5.113492 2.908541 6.374131 6.841005 4.048347 5.024698 2.184935 1.096461 3.451136 2.173230 3.916615 3.432495 2.752333 5.083197 6.094537 2.491304 7.900085 5.958858 0.000000 9.369156 8.886569 6.297298 8.120502 8.320443 6.577809 2.611733 8.487954 6.853694 7.071633 5.995224 6.009112 4.756765 4.803403 3.784270 7.119432 4.893466 7.183813 5.051658 6.228932 7.225177 6.397460 7.350519 2.173680 3.446496 1.093991 3.950169 2.189760 3.450658 5.468122 4.238297 8.122788 4.494994 8.241468 8.374434 4.344369 0.000000 11.631978 10.859755 8.678127 10.573185 8.819542 6.699950 4.585928 10.648044 9.292465 7.583374 8.095147 7.796250 6.963170 6.409677 5.730701 9.348512 7.266770 8.782616 6.155297 8.645481 9.597205 7.372721 8.596873 3.439094 3.916131 2.169629 3.454967 1.095140 2.177252 4.731617 6.616817 9.821881 5.242909 10.644751 9.513575 5.011585 2.523147 0.000000 12.263721 11.062417 10.038815 11.773773 8.059889 5.799076 5.332788 11.125520 10.504437 6.882949 8.602948 8.007981 7.674390 6.570671 6.264673 9.964360 8.256480 8.784813 5.967742 9.663511 10.445798 6.993859 8.338600 3.924814 3.430009 3.440219 2.180350 2.178015 1.096286 2.756941 7.773894 9.862839 4.922405 11.530953 9.137706 4.338652 4.355610 2.504785 0.000000 10.625077 8.983516 9.690511 10.936226 6.476535 4.709489 5.060706 9.366389 9.810548 5.428063 7.176075 6.419491 6.651791 5.259379 5.390760 8.471858 7.507829 6.965311 4.674274 8.743717 9.188693 5.415346 6.523619 4.101159 2.684340 4.893149 2.181811 4.631896 3.456738 1.103442 7.391417 7.927093 4.013013 10.220803 7.224522 2.444318 5.961219 5.588618 3.794948 0.000000 12.093849 10.572770 10.513037 12.011731 7.603867 5.558487 5.833314 10.861022 10.814229 6.534228 8.524817 7.820483 7.813679 6.522416 6.466000 9.856663 8.538353 8.440934 5.873232 9.862380 10.471115 6.697772 7.941678 4.595100 3.387187 4.884464 2.179633 4.137355 2.763023 1.104234 8.232089 9.456215 4.991772 11.529593 8.646619 3.683581 5.957296 4.851626 2.596625 1.786916 0.000000 11.346428 9.692582 10.605952 11.897764 5.910967 3.850539 5.572093 10.094419 10.736171 4.892551 7.842623 6.890860 7.353074 5.624739 5.936522 9.227239 8.311302 7.291688 4.683157 9.610606 10.034973 5.280012 6.582194 4.405236 3.142976 4.879383 2.172423 4.303708 3.009156 1.107007 8.191120 8.321201 3.785519 11.101279 7.185869 3.312504 5.958627 5.112253 3.060796 1.781210 1.780870 0.000000 0.1966469 0.1039491 0.0708125 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= 306 306 306 306 307 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 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= 20910 NPrTT= 110412 LenC2= 16638 LenP2D= 51383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.35D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 306 306 307 307 307 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1436.85335587124 -1436.93668722928 -0.083331358041 -1421.86695957949 15.069727649794 -1436.81498968160 -14.948030102118 -1435.86711652642 0.947873155183 -1437.58190817394 -1.714791647516 -1437.57516643995 0.006741733990 -1437.56228008774 0.012886352211 -1437.61287181293 -0.050591725194 -1437.61516864943 -0.002296836496 -1437.61530711671 -0.000138467289 -1437.61540260639 -0.000095489672 -1437.61541681154 -0.000014205149 -1437.61541132971 0.000005481826 -1437.61540575444 0.000005575271 -1437.61539222790 0.000013526535 -1437.61542343338 -0.000031205476 -1437.61543711583 -0.000013682450 -1437.61543835515 -0.000001239318 -1437.61543840103 -0.000000045882 -1437.61543840323 -0.000000002199 -1437.61543840352 -0.000000000286 -1437.61543840356 -0.000000000047 -1437.61543840360 -0.000000000033 -1437.61543840 24 1.433248983104e+03 -8.763800602822e+03 3.189058843209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337450 IEndB= 337450 NGot= 939524096 MDV= 939308587 LenX= 939308587 LenY= 939203170 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. -1.11622440e+00 3.65789530e-01 9.88304729e-02 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 8 8 8 8 8 8 7 7 7 7 6 6 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 0.086692141 -0.020597458 -0.044106499 -0.051996115 -0.061329812 0.054790680 -0.031604719 0.093424525 -0.011218015 0.094055986 -0.029444120 0.006406371 -0.010828384 -0.096715997 0.002358050 -0.071281078 0.066934081 -0.003014029 -0.012982721 0.024113247 -0.006957218 -0.024299785 0.070935849 -0.009582507 -0.050475721 -0.054215272 0.004202736 0.068300773 0.024477409 0.000629380 -0.014901210 -0.000840609 0.001106070 0.004636472 0.018507472 -0.000513794 -0.006913564 -0.009220975 0.001083993 0.012131510 0.007446304 0.000851591 0.016893729 -0.024395141 0.004051223 0.008664969 0.014954407 -0.000999480 0.005895251 0.016237285 -0.001210624 0.001328636 -0.021954807 0.000529057 -0.022265675 -0.001851796 -0.001335702 -0.014444089 -0.002660719 0.000238368 0.014828284 -0.011489080 0.000476860 0.004403359 0.010350455 -0.000808325 0.002826158 -0.014960375 0.000211723 0.019240918 -0.005397793 0.000528080 -0.000933067 0.001273898 0.000004543 0.002438558 0.003844533 -0.005187281 -0.002167196 0.000161815 0.004113212 -0.003354408 0.002056714 -0.011399801 -0.005968424 0.001387341 0.000989151 -0.008174570 -0.001875963 0.011003482 0.001065881 -0.005551044 0.000468096 -0.005016475 0.004037906 -0.000013643 0.003427712 -0.004075905 0.000598031 -0.007006199 0.002254992 -0.000210282 -0.001081843 0.003824620 -0.000242571 0.002709608 -0.001516269 0.004620672 0.003727108 0.000538985 -0.002132266 -0.001009753 0.000875406 -0.002876550 -0.004727312 0.001591429 0.000724038 0.003243630 -0.000830056 0.002362639 -0.002629594 0.002567491 -0.000818156 -0.002448779 -0.002872972 0.000278702 0.096715997 0.025318946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1437.66019331118 -1437.66028758966 -0.000094278474 -1437.66027710851 0.000010481149 -1437.66028991687 -0.000012808361 -1437.66039321333 -0.000103296463 -1437.66040697448 -0.000013761149 -1437.66034381975 0.000063154732 -1437.66040803853 -0.000064218776 -1437.66041306636 -0.000005027834 -1437.66041307412 -0.000000007758 -1437.66041307839 -0.000000004275 -1437.66041307915 -0.000000000760 -1437.66041307913 0.000000000022 -1437.66041307907 0.000000000062 -1437.66041307913 -0.000000000062 -1437.66041308 15 1.431302048384e+03 -8.696025612229e+03 3.156597995239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337450 IEndB= 337450 NGot= 939524096 MDV= 939308587 LenX= 939308587 LenY= 939203170 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13278 0.85879 0.99448 0.93284 0.89952 1.30110 1.07965 0.20053 0.41556 0.35403 1.13275 0.85883 0.98952 0.93872 1.16540 1.14106 0.98386 0.34196 0.33602 0.31346 1.13277 0.85880 0.99383 0.92810 1.32032 0.93403 1.02798 0.41652 0.21526 0.35762 1.13277 0.85880 0.99367 0.92891 0.91402 1.32200 1.04653 0.20060 0.42229 0.36685 1.13277 0.85881 0.99294 0.92953 1.36826 0.87992 1.03529 0.44508 0.18453 0.36573 1.13277 0.85881 0.99217 0.92948 1.10205 1.14603 1.03633 0.30623 0.32906 0.36759 1.15965 0.83035 0.87601 0.75744 1.03250 1.06405 0.84506 -0.00383 0.14386 0.26325 1.15966 0.83048 0.89352 0.64987 0.95579 0.99404 0.95914 0.10638 0.20056 0.23982 1.15966 0.83046 0.89382 0.64820 0.97185 0.97430 0.96478 0.11091 0.12681 0.30208 1.15966 0.83046 0.89426 0.64905 0.99677 0.95023 0.96149 0.16330 0.06228 0.31044 1.17434 0.81367 0.75245 0.48328 0.91260 0.91668 0.76943 -0.13459 -0.02422 0.18820 1.17436 0.81371 0.75424 0.47245 0.88604 0.93546 0.77309 -0.17736 -0.14068 0.21313 1.17434 0.81364 0.75091 0.51380 0.91923 0.91010 0.78198 -0.06009 -0.26504 0.21107 1.17434 0.81370 0.75012 0.47115 0.92762 0.89539 0.78525 -0.16456 -0.13542 0.21355 1.17439 0.81374 0.76499 0.41270 0.90665 0.89055 0.77269 0.20412 0.31073 0.18837 1.17435 0.81380 0.75768 0.42109 0.92902 0.79852 0.85089 -0.23374 -0.03327 0.20155 1.17436 0.81385 0.75493 0.62869 0.91195 0.98140 0.72489 0.24300 0.21907 0.17609 1.17437 0.81393 0.75412 0.59203 0.94942 0.92895 0.73882 0.13081 0.04548 0.20899 1.17433 0.81382 0.75198 0.62458 0.96220 0.92713 0.73831 0.16478 0.16333 0.19646 1.17437 0.81389 0.76562 0.37198 0.87493 0.86153 0.84235 -0.20254 -0.18558 0.21494 1.17435 0.81391 0.75487 0.61528 0.98399 0.90173 0.73557 0.17565 0.19717 0.18839 1.17440 0.81387 0.76616 0.39380 0.79655 0.93590 0.83731 -0.09037 -0.23743 0.21820 1.17439 0.81398 0.75549 0.58318 0.91124 0.96332 0.73565 0.10631 0.15905 0.20942 1.17437 0.81400 0.76458 0.36388 0.82370 0.85522 0.90451 -0.04658 0.08124 -0.02032 1.17435 0.81393 0.74906 0.56109 0.90107 0.82829 0.89346 0.12213 0.26573 0.23624 1.17439 0.81404 0.75368 0.56944 0.92525 0.79964 0.88518 0.08759 0.17735 0.20584 1.17444 0.81400 0.76032 0.38960 0.89769 0.80155 0.86682 -0.14682 0.05641 -0.08342 1.17442 0.81414 0.75720 0.52019 0.90496 0.81685 0.88341 -0.00765 0.20659 0.11960 1.17440 0.81405 0.75304 0.57564 0.92559 0.81420 0.86538 0.19303 0.17587 0.09223 1.17418 0.81433 0.72311 0.73690 0.91495 0.92887 0.89200 0.21032 0.22834 0.18664 0.49991 0.15438 0.50760 0.18106 0.50409 0.15606 0.49591 0.17308 0.50497 0.19842 0.51500 0.20912 0.51222 0.22464 0.51480 0.24939 0.51463 0.24376 0.51048 0.26178 0.50864 0.26100 0.50511 0.24286 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 O O O O O O N N N N C C 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 -0.169272 -0.201576 -0.185232 -0.186449 -0.192855 -0.200525 0.031664 0.010730 0.017135 0.022062 0.148162 0.295565 0.250059 0.268885 -0.438922 0.320101 -0.628220 -0.336909 -0.516918 0.468504 -0.540906 0.391602 -0.412041 0.285397 -0.545355 -0.392406 0.469407 -0.189723 -0.383431 -0.809626 0.345714 0.311333 0.339848 0.331012 0.296610 0.275878 0.263144 0.235813 0.241603 0.227744 0.230364 0.252031 0.00000 -1.65377992e+00 7.85262452e-01 1.42542826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2035 1.9959 0.3623 4.6674 -203.9141 -190.4724 -165.7481 -26.3210 -1.2253 1.5157 -17.2025 -3.7609 20.9634 -26.3210 -1.2253 1.5157 -176.1853 41.4149 -13.7800 -57.1748 109.6758 28.8510 -5.8817 22.5706 -23.6707 29.1998 -12782.3195 -6319.5477 -642.6138 -698.7255 168.7314 -170.3125 302.5627 145.1672 307.0201 -3502.2939 -1950.8783 -1065.4868 174.3171 121.6906 52.2514 0 -1437.6604131 5.557E-9 7.193E-5 -12.7896585,-2.7961239,15.5857825,-19.5690538,-0.9109947,1.1268506 C01 [X(C20H12N4O6)] -1.6537799 0.7852625 0.1425428 @ 0.000172321 -0.000058809 -0.000001829 -0.000067318 -0.000095665 0.000075068 -0.000055148 0.000169505 -0.000040329 0.000142955 -0.000039064 0.000006681 -0.000037643 -0.000177566 0.000014552 -0.000142814 0.000126943 -0.000016809 -0.000068047 0.000040964 0.000078589 -0.000147703 0.000031345 -0.000081683 -0.000054319 -0.000098133 0.000018497 0.000135695 0.000011711 0.000011465 -0.000019787 -0.000142882 0.000043561 -0.000012817 0.000103359 -0.000043132 -0.000060497 -0.000008695 0.000106404 0.000066782 -0.000007497 0.000085231 0.000126966 -0.000046886 -0.000186078 -0.000052685 0.000142924 -0.000058266 0.000112384 0.000111862 -0.000023779 0.000032467 -0.000051584 0.000012395 -0.000212742 -0.000026100 0.000010191 -0.000191342 -0.000025146 -0.000013350 0.000232624 -0.000015742 0.000014438 0.000128440 0.000083130 -0.000005812 -0.000039037 -0.000086892 0.000010451 0.000055807 -0.000002308 -0.000079540 -0.000006649 0.000029400 0.000001689 -0.000073338 0.000060851 -0.000012974 -0.000021860 0.000037002 -0.000049089 0.000055370 -0.000027932 -0.000004119 -0.000017229 -0.000012568 0.000048002 -0.000049553 -0.000034647 0.000106201 -0.000000479 -0.000022202 0.000006764 0.000022090 0.000030781 0.000009627 0.000046709 -0.000034484 0.000005790 -0.000057267 0.000017137 -0.000002073 -0.000020350 0.000028011 -0.000009469 0.000017838 -0.000016170 0.000003614 0.000018526 -0.000001276 0.000002600 0.000008750 -0.000009986 -0.000008460 0.000007577 -0.000000479 0.000004374 -0.000000139 0.000013971 -0.000018355 0.000008805 -0.000009502 -0.000010936 0.000016660 0.000013319 -0.000010104 392.2371999999997 AuxInfo=1/0/N:30,28,29,26,23,18,25,19,17,21,27,24,22,20,12,14,13,16,11,15,7,10,9,8,5,6,3,4,1,2/E:(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1,29.1,30.1/rA:42O1O1O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;;s11;s11;s12;s7s13s14;s8s11;s13;s12;s14;s9s17;s16s20;s10s19;s18s22;s7;s24;s24;s25;s26;s27s28;s27;s17;s18;s19;s21;s23;s25;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000229543 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H12N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.2371999999997 0 1 AuxInfo=1/0/N:30,28,29,26,23,18,25,19,17,21,27,24,22,20,12,14,13,16,11,15,7,10,9,8,5,6,3,4,1,2/E:(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1,29.1,30.1/rA:42O1O1O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;;s11;s11;s12;s7s13s14;s8s11;s13;s12;s14;s9s17;s16s20;s10s19;s18s22;s7;s24;s24;s25;s26;s27s28;s27;s17;s18;s19;s21;s23;s25;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13594.inp" -scrdir="/scratch/" chk=000229543-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 16 16 14 14 14 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000263 0.000079 0.114020 0.025338 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.095026e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2670.4652367749 324 768 324 104 104 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 0 392.2371999999997 AuxInfo=1/0/N:30,28,29,26,23,18,25,19,17,21,27,24,22,20,12,14,13,16,11,15,7,10,9,8,5,6,3,4,1,2/E:(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1,29.1,30.1/rA:42O1O1O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;;s11;s11;s12;s7s13s14;s8s11;s13;s12;s14;s9s17;s16s20;s10s19;s18s22;s7;s24;s24;s25;s26;s27s28;s27;s17;s18;s19;s21;s23;s25;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276109 0.000000 6.266470 7.120993 0.000000 4.791020 6.186490 2.283260 0.000000 8.746505 6.863268 11.233589 11.539286 0.000000 9.392527 7.653526 10.501912 11.249903 2.281656 0.000000 7.185085 6.469590 5.202409 6.588646 6.957039 5.631844 0.000000 1.287837 1.290151 6.072049 5.002548 7.658150 8.216585 6.176042 0.000000 5.025225 6.034314 1.289127 1.289260 10.738002 10.259145 5.365389 4.926382 0.000000 8.427118 6.620846 10.246487 10.741168 1.289581 1.291552 5.749549 7.276524 9.851512 0.000000 3.664013 2.937416 5.063201 5.049346 6.504185 6.404030 3.625193 2.566980 4.326811 5.750046 0.000000 4.534199 3.155968 6.414264 6.534164 5.019826 5.029803 3.691748 3.332106 5.775129 4.290222 1.486739 0.000000 4.786676 4.336383 4.170902 4.778497 7.076368 6.502960 2.426204 3.834397 3.764935 6.118357 1.436038 2.353865 0.000000 5.861873 4.574682 6.492533 7.090950 4.789990 4.166633 2.592981 4.683956 6.126468 3.767052 2.374654 1.443408 2.365970 0.000000 6.034772 5.188296 5.231780 6.177472 6.213582 5.279347 1.312124 4.965592 5.072245 5.109779 2.398981 2.393576 1.487913 1.494118 0.000000 2.377647 2.384755 4.806168 4.176031 7.584456 7.724019 4.837253 1.486524 3.784707 6.966909 1.422932 2.700059 2.430260 3.787654 3.716018 0.000000 5.012338 5.107783 2.773822 3.652032 8.467898 7.806292 2.969571 4.327270 2.500069 7.489690 2.498472 3.702856 1.399274 3.729642 2.574889 2.845239 0.000000 4.654840 2.882904 7.704215 7.572731 4.186630 4.817750 4.986072 3.501171 6.955430 3.792009 2.651373 1.415181 3.747220 2.471342 3.729233 3.462240 5.056567 0.000000 6.996438 5.487514 7.811562 8.489844 3.644783 2.762720 3.324272 5.805956 7.508468 2.488474 3.710558 2.478530 3.747163 1.405347 2.625962 5.088406 5.076913 2.865991 0.000000 4.132238 4.766394 2.375672 2.379858 9.271231 8.879728 4.368256 3.748031 1.486859 8.412863 2.840073 4.291644 2.398775 4.722084 3.817217 2.431364 1.409949 5.473655 6.118967 0.000000 2.736205 3.571592 3.639854 2.764358 8.904920 8.864286 5.144923 2.442275 2.488199 8.208151 2.471912 3.927542 2.798521 4.766875 4.277340 1.412035 2.463973 4.842680 6.144803 1.406148 0.000000 7.028494 5.288918 8.868090 9.273437 2.380516 2.381475 4.701269 5.857476 8.412833 1.486510 4.266170 2.803747 4.710500 2.410290 3.852853 5.484893 6.099524 2.437599 1.410301 6.959929 6.723216 0.000000 6.014282 4.168363 8.843729 8.894920 2.777557 3.653712 5.396855 4.891999 8.197349 2.498635 3.882583 2.441525 4.734646 2.826119 4.300647 4.842749 6.114307 1.409547 2.476209 6.712611 6.198896 1.412861 0.000000 8.472099 7.549792 6.438187 7.957402 6.800778 5.095664 1.410582 7.402682 6.714834 5.522729 4.838540 4.582181 3.776386 3.234880 2.442357 6.136184 4.365073 5.700997 3.395994 5.768279 6.534039 4.793083 5.788051 0.000000 8.978504 7.731340 7.476445 8.866439 6.266674 4.446625 2.495495 7.806274 7.664959 4.999016 5.327633 4.804561 4.502171 3.434277 3.112294 6.676989 5.275867 5.724709 3.225395 6.628394 7.244929 4.484039 5.593316 1.427115 0.000000 9.504057 8.764379 6.843663 8.588937 7.689460 5.818873 2.418067 8.515322 7.314903 6.412508 5.958471 5.774912 4.799810 4.441512 3.593562 7.197277 5.156016 6.881854 4.493146 6.551914 7.457565 5.845625 6.912043 1.423406 2.461835 0.000000 10.362953 9.041124 8.707165 10.210657 6.667519 4.583336 3.778815 9.177803 8.987958 5.434068 6.714775 6.090062 5.903265 4.696930 4.492149 8.078108 6.636521 6.878456 4.190458 8.006123 8.654628 5.283389 6.535366 2.472335 1.412489 2.856685 0.000000 10.808485 9.924925 8.169582 9.967667 7.992083 5.894527 3.711483 9.774670 8.688090 6.729176 7.210728 6.862482 6.120257 5.455315 4.820681 8.500751 6.533412 7.846947 5.203205 7.935992 8.824259 6.453061 7.670575 2.446724 2.821026 1.408260 2.465959 0.000000 11.195103 10.049817 9.005929 10.699770 7.525315 5.327854 4.236776 10.069729 9.434734 6.289468 7.534633 6.998102 6.582155 5.561711 5.181411 8.886200 7.165744 7.847741 5.077780 8.572613 9.351776 6.209936 7.507385 2.828541 2.436706 2.450191 1.422369 1.413894 0.000000 11.101904 9.547152 9.894490 11.277574 6.588925 4.570628 5.043391 9.861075 10.098879 5.486760 7.544512 6.768846 6.916450 5.478992 5.544309 8.897153 7.747515 7.351925 4.783180 9.059093 9.586247 5.596984 6.839562 3.865611 2.548207 4.374693 1.518026 3.857712 2.555679 0.000000 6.076417 6.181337 2.471603 4.013087 9.021079 8.102650 2.737051 5.419483 2.735089 7.951729 3.485795 4.522245 2.175133 4.243560 2.854376 3.937850 1.092640 5.920555 5.475560 2.190308 3.457365 6.647193 6.854921 4.020955 5.063037 4.600810 6.333473 5.964773 6.705862 7.540817 0.000000 3.963655 2.085583 7.952682 7.501142 4.833285 5.777153 5.873848 2.912496 7.059876 4.662217 2.974386 2.183729 4.294577 3.466502 4.576966 3.331748 5.471050 1.089417 3.955238 5.619463 4.738530 3.423815 2.165508 6.696180 6.751201 7.880102 7.931178 8.892374 8.917335 8.373355 6.437285 0.000000 7.994600 6.547188 8.162319 9.090622 3.958676 2.410133 3.223149 6.812779 8.020776 2.678703 4.569064 3.484316 4.319310 2.196470 2.961716 5.981973 5.530670 3.956478 1.091150 6.713722 6.922678 2.166884 3.452074 2.845700 2.525456 3.796514 3.268590 4.297200 4.077020 3.924257 5.730448 5.045580 0.000000 2.400517 3.839470 3.974600 2.430063 9.751253 9.853100 6.224230 2.619851 2.695937 9.133260 3.460277 4.857073 3.891364 5.805253 5.369617 2.178954 3.449854 5.609114 7.164166 2.174169 1.092922 7.650058 7.002069 7.617908 8.327350 8.516742 9.737501 9.891768 10.436776 10.649748 4.356128 5.326178 7.977850 0.000000 6.454087 4.540654 9.838365 9.750545 2.429111 3.971385 6.482888 5.419811 9.130055 2.690487 4.817191 3.441984 5.775109 3.918411 5.393218 5.619514 7.138496 2.186537 3.451544 7.647142 7.012304 2.168017 1.092934 6.820910 6.546649 7.917794 7.389808 8.603912 8.370308 7.555835 7.915203 2.514711 4.330213 7.728190 0.000000 8.419666 7.010847 7.455553 8.630989 5.880273 4.323231 2.745475 7.200754 7.498054 4.675798 4.851851 4.266553 4.223544 3.040721 2.953747 6.173726 5.117997 5.113493 2.908542 6.374131 6.841004 4.048347 5.024699 2.184935 1.096462 3.451135 2.173230 3.916615 3.432496 2.752333 5.083197 6.094538 2.491304 7.900085 5.958859 0.000000 9.369156 8.886569 6.297299 8.120502 8.320443 6.577810 2.611733 8.487954 6.853695 7.071634 5.995225 6.009112 4.756765 4.803403 3.784270 7.119433 4.893466 7.183813 5.051658 6.228933 7.225177 6.397461 7.350520 2.173681 3.446496 1.093992 3.950170 2.189761 3.450657 5.468122 4.238297 8.122789 4.494994 8.241469 8.374435 4.344370 0.000000 11.631978 10.859754 8.678128 10.573185 8.819542 6.699949 4.585928 10.648044 9.292465 7.583373 8.095147 7.796250 6.963169 6.409677 5.730700 9.348512 7.266770 8.782616 6.155296 8.645481 9.597205 7.372721 8.596872 3.439094 3.916130 2.169629 3.454967 1.095140 2.177251 4.731616 6.616817 9.821881 5.242909 10.644751 9.513575 5.011585 2.523147 0.000000 12.263720 11.062417 10.038816 11.773773 8.059889 5.799076 5.332788 11.125519 10.504437 6.882949 8.602947 8.007981 7.674390 6.570671 6.264673 9.964360 8.256480 8.784813 5.967742 9.663511 10.445797 6.993859 8.338600 3.924814 3.430008 3.440218 2.180350 2.178015 1.096286 2.756940 7.773894 9.862839 4.922405 11.530953 9.137706 4.338652 4.355610 2.504785 0.000000 10.625077 8.983517 9.690511 10.936226 6.476535 4.709490 5.060706 9.366390 9.810549 5.428064 7.176075 6.419492 6.651792 5.259379 5.390761 8.471859 7.507830 6.965312 4.674275 8.743718 9.188693 5.415346 6.523619 4.101159 2.684340 4.893149 2.181811 4.631896 3.456739 1.103442 7.391417 7.927094 4.013013 10.220803 7.224523 2.444318 5.961220 5.588617 3.794948 0.000000 12.093849 10.572770 10.513038 12.011732 7.603867 5.558488 5.833314 10.861022 10.814230 6.534227 8.524817 7.820483 7.813679 6.522417 6.466001 9.856663 8.538354 8.440934 5.873233 9.862381 10.471115 6.697772 7.941678 4.595100 3.387187 4.884465 2.179633 4.137355 2.763024 1.104234 8.232089 9.456215 4.991773 11.529593 8.646619 3.683581 5.957297 4.851626 2.596625 1.786915 0.000000 11.346428 9.692583 10.605952 11.897764 5.910968 3.850541 5.572093 10.094419 10.736172 4.892551 7.842624 6.890860 7.353074 5.624739 5.936522 9.227239 8.311303 7.291688 4.683157 9.610607 10.034973 5.280012 6.582194 4.405236 3.142976 4.879383 2.172423 4.303708 3.009156 1.107007 8.191120 8.321201 3.785520 11.101279 7.185869 3.312504 5.958627 5.112252 3.060796 1.781210 1.780869 0.000000 C20H12N4O6 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 0 392.2371999999997 AuxInfo=1/0/N:30,28,29,26,23,18,25,19,17,21,27,24,22,20,12,14,13,16,11,15,7,10,9,8,5,6,3,4,1,2/E:(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1,29.1,30.1/rA:42O1O1O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;;s11;s11;s12;s7s13s14;s8s11;s13;s12;s14;s9s17;s16s20;s10s19;s18s22;s7;s24;s24;s25;s26;s27s28;s27;s17;s18;s19;s21;s23;s25;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1966469 0.1039491 0.0708125 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= 20910 NPrTT= 110412 LenC2= 16638 LenP2D= 51383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.35D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 306 306 306 306 306 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1436.84062740972 -1436.95538195621 -0.114754546483 -1422.04551289672 14.909869059491 -1436.75849473387 -14.712981837158 -1434.15147072002 2.607024013854 -1437.60747296019 -3.456002240173 -1437.46918833255 0.138284627643 -1437.63576693527 -0.166578602722 -1437.65738162111 -0.021614685838 -1437.65956499774 -0.002183376626 -1437.66006583996 -0.000500842228 -1437.66031972912 -0.000253889153 -1437.66034366497 -0.000023935853 -1437.66034504579 -0.000001380822 -1437.66042891609 -0.000083870293 -1437.66042233896 0.000006577126 -1437.66040667885 0.000015660115 -1437.66041874185 -0.000012063006 -1437.66045497461 -0.000036232764 -1437.66045761850 -0.000002643886 -1437.66045770416 -0.000000085657 -1437.66045771289 -0.000000008738 -1437.66045771522 -0.000000002324 -1437.66045771535 -0.000000000130 -1437.66045771535 0.000000000000 -1437.66045771536 -0.000000000010 -1437.66045772 26 1.431301667013e+03 -8.696024709718e+03 3.156597348216e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337978 IEndB= 337978 NGot= 939524096 MDV= 939308059 LenX= 939308059 LenY= 939202642 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= 939523348 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= 670000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 2.51D+03 2.40D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.56D+03 1.00D+01. 126 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 3.77D+00 1.48D-01. 126 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 4.35D-03 3.95D-03. 115 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 1.33D-06 6.61D-05. 37 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 1.62D-10 7.22D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 4.26D-14 2.37D-08. 1 vectors produced by pass 7 Test12= 2.29D-14 1.00D-09 XBig12= 2.13D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 660 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 514.787 -23.007 382.711 1.168 20.397 134.818 1162.383 -118.335 974.933 10.338 82.811 250.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8260.100S Fri Jan 5 11:16:51 2018 -18.83173 -18.83135 -18.82316 -18.82298 -18.81990 -18.81958 -14.24314 -14.23443 -14.23047 -14.04958 -10.01957 -10.01044 -10.00318 -10.00219 -9.99497 -9.98091 -9.97857 -9.97457 -9.97316 -9.97284 -9.97266 -9.96514 -9.96319 -9.95680 -9.94365 -9.93242 -9.93181 -9.93064 -9.92893 -9.90962 -1.14279 -1.13352 -1.12928 -0.98688 -0.97867 -0.97417 -0.90739 -0.87147 -0.84740 -0.81229 -0.80002 -0.78979 -0.75508 -0.74051 -0.72469 -0.70672 -0.69970 -0.68612 -0.65872 -0.64697 -0.64232 -0.60455 -0.58574 -0.57438 -0.55906 -0.55467 -0.54066 -0.51793 -0.51485 -0.50714 -0.50152 -0.49599 -0.49421 -0.49128 -0.48825 -0.48047 -0.47271 -0.46508 -0.46003 -0.45251 -0.44919 -0.44155 -0.43881 -0.43099 -0.42486 -0.41543 -0.40834 -0.39466 -0.39019 -0.38810 -0.38010 -0.37643 -0.36821 -0.36145 -0.35621 -0.34293 -0.33653 -0.32608 -0.32006 -0.29870 -0.29642 -0.29064 -0.28889 -0.28790 -0.28263 -0.27834 -0.27602 -0.26988 -0.26538 -0.26267 -0.26047 -0.25723 -0.24605 -0.22066 -0.17647 -0.16490 -0.15228 -0.14938 -0.09427 -0.08407 -0.06133 -0.05740 -0.04559 -0.01762 0.01853 0.03563 0.04633 0.05753 0.07161 0.07397 0.07617 0.08199 0.08475 0.09356 0.10573 0.11103 0.11438 0.11624 0.11985 0.12400 0.12579 0.12871 0.13205 0.14090 0.14502 0.14920 0.15371 0.15677 0.15972 0.17058 0.17290 0.17816 0.18366 0.19241 0.19675 0.20124 0.20968 0.21824 0.22054 0.22551 0.22708 0.23203 0.23650 0.24151 0.24453 0.24890 0.25562 0.26019 0.26592 0.27081 0.27828 0.27907 0.28050 0.28955 0.29339 0.30043 0.30154 0.30397 0.31280 0.32163 0.32657 0.33186 0.33401 0.33637 0.33757 0.34526 0.34855 0.35278 0.35425 0.35601 0.36220 0.36432 0.36835 0.37207 0.38080 0.38211 0.38980 0.39244 0.39542 0.40600 0.41209 0.41519 0.41706 0.42901 0.43515 0.44371 0.45553 0.46943 0.47876 0.48413 0.48795 0.49338 0.50166 0.50191 0.51212 0.52019 0.52240 0.52850 0.53508 0.54132 0.54411 0.54535 0.55166 0.55515 0.56840 0.57302 0.58378 0.59018 0.59993 0.60508 0.60837 0.61989 0.62518 0.63285 0.63633 0.64472 0.64861 0.66173 0.66813 0.66932 0.67867 0.68737 0.69924 0.71230 0.71926 0.72213 0.72750 0.73722 0.74691 0.75751 0.77303 0.79255 0.79725 0.81177 0.82714 0.84794 0.86104 0.87580 0.87700 0.89345 0.90369 0.90880 0.91195 0.92857 0.93604 0.94886 0.96119 0.97376 0.99210 0.99649 1.01496 1.02630 1.03594 1.03966 1.05444 1.06671 1.07272 1.08576 1.09825 1.11473 1.12909 1.15393 1.16570 1.19107 1.19865 1.22190 1.24343 1.25883 1.27442 1.30394 1.31887 1.34527 1.35997 1.38202 1.39855 1.42306 1.43444 1.51833 1.53658 1.54016 1.55858 1.71078 1.73807 1.75508 22.19304 22.31656 22.39865 22.49274 22.52127 22.52969 22.53613 22.54944 22.58310 22.60373 22.60990 22.63042 22.65011 22.66858 22.68337 22.69574 22.70216 22.75091 22.75578 22.76349 31.30113 31.32397 31.33499 31.53889 41.42145 41.42823 41.43076 41.51661 41.53855 41.54613 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 O O O O O O N N N N C C 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 -0.169257 -0.201554 -0.185231 -0.186445 -0.192838 -0.200518 0.031706 0.010755 0.017155 0.022089 0.148069 0.295662 0.250222 0.268764 -0.439117 0.319990 -0.628252 -0.336982 -0.516938 0.468421 -0.540663 0.391522 -0.411994 0.285363 -0.545204 -0.392388 0.469509 -0.189678 -0.383600 -0.809635 0.345721 0.311371 0.339884 0.330952 0.296626 0.275842 0.263135 0.235805 0.241649 0.227728 0.230352 0.252003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C -0.169257 -0.201554 -0.185231 -0.186445 -0.192838 -0.200518 0.031706 0.010755 0.017155 0.022089 0.148069 0.295662 0.250222 0.268764 -0.439117 0.319990 -0.282530 -0.025611 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