Gaussian 09 GINC-KIMIK2064 CBGUSER 000129389 EM64L-G09RevD.01 5-Jul-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 298.1855999999998 0 1 AuxInfo=1/0/N:22,19,21,20,23,12,17,15,9,11,7,18,16,10,8,13,14,6,5,4,1,2,3/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:38OO1O1OONC3C3C3C3C3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s10;s7s9;s2s7s11;s3s8s10;s6s9;s1s8;s9s16;s4s10;s11;s6;s18;s19s21;s5s20;s12;s15;s15;s17;s19;s6;s20;s20;s21;s22;s23;s23;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23834.inp" -scrdir="/scratch/" chk=000129389.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129389 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 15 15 16 17 18 19 19 20 20 20 21 21 22 23 23 16 36 13 14 18 37 23 38 15 20 29 8 12 13 14 16 12 15 17 11 14 18 13 19 24 25 26 17 27 21 22 28 23 30 31 22 32 33 34 35 1.3636 0.9724 1.2248 1.2242 1.3635 0.9687 1.4221 0.9723 1.4638 1.454 1.0201 1.3964 1.4 1.4771 1.4772 1.4001 1.3953 1.4916 1.3934 1.3964 1.4772 1.4 1.4772 1.4 1.0875 1.0981 1.0983 1.3952 1.0878 1.3951 1.3952 1.0867 1.5192 1.0972 1.0972 1.3935 1.0869 1.0862 1.095 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 18 23 15 15 20 8 8 12 7 7 14 12 12 15 11 11 14 10 10 13 7 7 9 2 2 7 3 3 8 6 6 6 9 9 25 1 1 8 9 9 16 4 4 10 11 11 22 6 6 6 23 23 30 18 18 22 19 19 21 5 5 5 20 20 34 1 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 36 37 38 20 29 29 12 13 13 14 16 16 15 17 17 14 18 18 13 19 19 9 24 24 7 11 11 8 10 10 9 25 26 25 26 26 8 17 17 16 27 27 10 21 21 22 28 28 23 30 31 30 31 31 22 32 32 21 33 33 20 34 35 34 35 35 109.685 110.8291 107.543 110.6821 109.5758 109.4134 119.9191 120.4811 119.5998 120.4801 119.9147 119.6052 119.9592 120.1072 119.9336 120.4801 119.917 119.6029 120.4812 119.9139 119.605 119.9785 120.5987 119.4227 120.5015 120.4579 119.0406 120.4599 120.5031 119.0369 112.3813 109.9682 110.1992 108.9574 109.2137 105.9058 123.0092 117.0092 119.9815 120.0989 119.6903 120.2107 123.0242 116.9934 119.9824 119.9902 121.3316 118.6781 110.0069 111.0158 110.8501 109.3961 108.8383 106.6504 120.1087 120.4172 119.4741 120.0879 119.9448 119.9673 109.4587 107.774 108.3586 111.1573 111.744 108.2249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 37 37 38 38 38 20 20 20 29 29 29 15 15 15 29 29 29 12 12 13 13 8 8 13 13 8 8 12 12 7 7 16 16 7 7 14 14 15 15 17 17 12 12 12 17 17 17 12 12 15 15 14 14 18 18 11 11 18 18 11 11 14 14 10 10 19 19 10 10 13 13 1 1 8 8 4 4 10 10 11 11 28 28 6 6 6 30 30 30 31 31 31 18 18 32 32 1 1 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 16 16 18 18 23 23 23 15 15 15 15 15 15 20 20 20 20 20 20 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 12 12 12 12 15 15 15 15 15 15 17 17 17 17 11 11 11 11 14 14 14 14 18 18 18 18 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 8 17 10 21 20 34 35 9 25 26 9 25 26 23 30 31 23 30 31 14 16 14 16 9 24 9 24 2 11 2 11 3 10 3 10 1 17 1 17 7 24 7 24 6 25 26 6 25 26 16 27 16 27 13 19 13 19 3 8 3 8 4 21 4 21 2 7 2 7 22 28 22 28 9 27 9 27 22 32 22 32 21 33 21 33 5 34 35 5 34 35 5 34 35 19 33 19 33 179.9779 0.0288 -0.0145 -179.954 60.512 -178.4746 -61.5758 179.5649 58.0028 -58.3805 -59.6834 178.7545 62.3712 -178.5938 60.1751 -58.1699 60.5581 -60.6731 -179.018 179.9469 -0.0094 -0.0536 179.9902 -0.011 -179.8887 179.9894 0.1118 -179.87 0.0757 0.1295 -179.9247 179.9135 0.0164 -0.1302 179.9728 -179.9249 0.0228 0.1184 -179.9339 179.9814 -0.1395 0.0181 179.8972 90.0006 -147.8623 -32.6118 -90.0361 32.101 147.3516 -0.0047 -179.9088 -179.968 0.1279 0.0252 -179.9495 179.9891 0.0143 -179.8989 -0.0019 0.1371 -179.9659 -179.9563 -0.0185 0.0079 179.9457 179.8845 -0.0613 -0.1407 179.9135 0.0023 179.9936 -179.9727 0.0187 179.935 -0.1614 -0.0157 179.8878 179.9474 -0.0401 0.0059 -179.9816 -0.0149 179.9928 179.9935 0.0012 178.4684 59.5285 -61.4956 -59.3357 -178.2756 60.7003 56.8375 -62.1024 176.8734 0.0108 -179.9969 179.9984 -0.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 11533 LenP2D= 36618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.28D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00486 0.00706 0.00951 0.01068 0.01265 0.01389 0.01532 0.01613 0.01672 0.01764 0.01817 0.01870 0.01921 0.02098 0.02118 0.02120 0.02125 0.02131 0.02140 0.02144 0.02158 0.02161 0.02167 0.02171 0.02185 0.02354 0.04489 0.04693 0.05058 0.05158 0.05695 0.05907 0.06648 0.09104 0.10021 0.10281 0.11710 0.11914 0.12670 0.13333 0.13999 0.15257 0.15957 0.15984 0.16000 0.16014 0.16077 0.16311 0.19211 0.21624 0.22004 0.22128 0.22226 0.22340 0.22996 0.23515 0.23662 0.23781 0.23897 0.24978 0.24992 0.25019 0.25110 0.25404 0.26221 0.28846 0.30528 0.31821 0.33265 0.33843 0.33890 0.33931 0.33997 0.34092 0.34219 0.34287 0.34347 0.35026 0.35090 0.35137 0.35189 0.35258 0.35443 0.36325 0.36401 0.39312 0.40045 0.40935 0.42191 0.42269 0.43272 0.44350 0.44965 0.45639 0.45834 0.46029 0.46358 0.46597 0.46941 0.49772 0.52571 0.52891 0.53122 0.62783 0.79660 0.85122 0.92752 RFO step: Lambda=-3.76635200D-07. 1 2 0.00119878 0.00000089 0.00000078 0.00000062 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 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 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 2.62871 1.87567 2.40632 2.45313 2.58941 1.97381 2.77339 1.87231 2.79022 2.79073 1.94608 2.71303 2.66390 2.84032 2.79371 2.70621 2.67100 2.87924 2.66213 2.70004 2.78595 2.72011 2.81326 2.66379 2.06959 2.09695 2.11015 2.67777 2.07513 2.68796 2.67858 2.06671 2.91204 2.11906 2.09008 2.65543 2.06691 2.06937 2.08035 2.10419 1.92192 1.85414 1.90682 2.01185 1.94555 1.95506 2.11802 2.12125 2.04391 2.08962 2.04511 2.14845 2.10626 2.07251 2.10420 2.13073 2.07462 2.07783 2.09321 2.10558 2.08439 2.10755 2.05468 2.12095 2.10591 2.12150 2.05577 2.13199 2.07545 2.07575 1.96021 1.87101 1.98380 1.89631 1.89916 1.84805 2.08471 2.09182 2.10666 2.11648 2.05724 2.10947 2.12481 2.06650 2.09188 2.09128 2.06807 2.12383 1.92717 1.97511 1.89557 1.90424 1.89479 1.86443 2.09517 2.06081 2.12720 2.10784 2.09109 2.08425 1.95118 1.83395 1.93849 1.92070 1.92483 1.89187 3.13028 -0.01078 -0.00014 -3.14154 1.08458 -3.11563 -1.07355 2.93371 0.85208 -1.18379 -1.09565 3.10592 1.07004 -3.02248 1.12047 -0.94671 1.01156 -1.12867 3.08733 3.13788 -0.00168 0.00075 -3.13881 0.00685 -3.13435 -3.13902 0.00297 3.13704 -0.00626 -0.00027 3.13962 -3.13853 0.00460 0.00090 -3.13915 -3.14084 0.00022 0.00286 -3.13927 3.10878 -0.03322 -0.01032 3.13087 2.65835 -1.55807 0.44637 -0.50615 1.56062 -2.71812 0.00891 -3.13257 -3.11022 0.03148 -0.00120 3.14087 3.13950 -0.00161 3.13864 -0.00444 -0.00206 3.13804 -3.13926 0.00214 0.00147 -3.14031 -3.13690 0.00642 0.00422 -3.13565 0.00015 -3.14129 -3.14097 0.00078 3.13712 -0.00459 -0.00393 3.13754 3.14019 -0.00108 -0.00122 3.14070 0.00082 -3.14097 -3.14094 0.00046 3.12077 1.08977 -0.99660 -0.98125 -3.01225 1.18457 1.04453 -0.98647 -3.07285 -0.00027 3.14152 3.14098 -0.00042 -0.00004 -0.00002 -0.00001 0.00005 0.00001 -0.00025 0.00006 -0.00001 -0.00006 -0.00006 0.00000 0.00009 -0.00006 -0.00003 0.00010 -0.00003 0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00011 0.00000 -0.00001 -0.00001 0.00004 0.00002 0.00008 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00005 0.00000 -0.00006 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00004 -0.00004 -0.00002 -0.00001 0.00003 0.00006 -0.00007 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00009 -0.00008 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00004 -0.00003 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00004 -0.00003 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00008 -0.00011 0.00001 -0.00015 -0.00002 -0.00003 -0.00005 -0.00004 0.00001 0.00001 -0.00004 0.00000 0.00014 -0.00006 0.00002 -0.00001 -0.00001 -0.00003 0.00005 -0.00013 0.00004 -0.00001 -0.00002 0.00003 0.00004 0.00007 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00002 0.00009 0.00000 0.00002 -0.00008 -0.00007 -0.00002 -0.00001 0.00004 0.00001 0.00008 -0.00010 0.00011 0.00002 -0.00015 -0.00002 0.00012 -0.00010 0.00004 -0.00007 0.00003 -0.00002 0.00011 -0.00009 0.00001 -0.00002 0.00000 0.00006 -0.00004 -0.00003 0.00004 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0.00003 0.00006 0.00001 0.00009 0.00005 0.00011 0.00008 0.00003 0.00009 0.00002 -0.00003 0.00003 0.00001 0.00005 -0.00008 -0.00003 -0.00004 -0.00002 0.00007 0.00013 0.00003 -0.00049 0.00017 0.00001 -0.00017 -0.00014 -0.00001 0.00020 -0.00014 -0.00014 0.00012 -0.00006 0.00008 0.00008 -0.00007 0.00005 0.00009 -0.00010 -0.00009 -0.00001 -0.00001 0.00008 0.00002 0.00013 -0.00002 -0.00003 -0.00001 0.00001 -0.00006 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00023 -0.00002 -0.00007 0.00017 0.00042 0.00019 0.00003 -0.00003 0.00000 -0.00011 -0.00008 0.00020 0.00003 -0.00002 -0.00001 -0.00011 -0.00005 0.00016 0.00002 -0.00002 0.00000 0.00003 0.00015 -0.00019 -0.00010 -0.00002 0.00013 0.00005 -0.00015 0.00010 -0.00010 0.00035 -0.00018 0.00001 0.00009 -0.00015 0.00026 -0.00030 0.00004 0.00000 0.00012 -0.00012 0.00009 -0.00018 0.00009 0.00004 -0.00002 -0.00002 -0.00012 0.00010 0.00003 0.00008 -0.00005 -0.00005 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00018 0.00000 -0.00007 0.00015 0.00005 0.00006 0.00016 -0.00022 0.00001 0.00012 0.00052 0.00061 0.00065 0.00097 0.00079 0.00086 0.00178 0.00160 0.00167 -0.00031 -0.00040 -0.00042 -0.00124 -0.00133 -0.00135 -0.00069 -0.00040 -0.00070 -0.00041 0.00010 0.00028 0.00011 0.00029 -0.00022 0.00066 -0.00023 0.00065 0.00130 0.00027 0.00099 -0.00004 0.00013 0.00052 0.00043 0.00082 0.00037 0.00018 0.00010 -0.00009 -0.00028 0.00010 -0.00003 -0.00001 0.00037 0.00024 0.00002 0.00001 -0.00025 -0.00026 -0.00023 -0.00018 -0.00026 -0.00021 -0.00080 0.00020 -0.00077 0.00023 0.00028 0.00016 0.00025 0.00013 0.00071 -0.00019 0.00065 -0.00024 0.00010 0.00003 0.00016 0.00008 0.00005 0.00005 -0.00034 -0.00034 -0.00013 -0.00018 -0.00001 -0.00007 0.00005 0.00006 0.00013 0.00013 0.00008 0.00009 -0.00011 0.00018 0.00019 -0.00001 0.00014 0.00015 -0.00005 -0.00009 -0.00010 -0.00004 -0.00004 -0.00007 -0.00005 -0.00001 0.00002 0.00004 -0.00064 0.00015 -0.00003 -0.00022 -0.00017 0.00000 0.00021 -0.00017 -0.00014 0.00026 -0.00011 0.00010 0.00007 -0.00008 0.00002 0.00014 -0.00023 -0.00004 -0.00002 -0.00003 0.00012 0.00006 0.00020 -0.00002 -0.00005 0.00002 0.00000 -0.00006 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00020 0.00007 -0.00007 0.00018 0.00034 0.00012 0.00001 -0.00004 0.00003 -0.00010 0.00000 0.00010 0.00015 0.00001 -0.00016 -0.00012 0.00007 0.00006 0.00006 -0.00009 0.00003 0.00001 0.00027 -0.00028 -0.00009 -0.00004 0.00013 0.00012 -0.00019 0.00007 -0.00006 0.00026 0.00000 -0.00005 0.00009 -0.00024 0.00038 -0.00035 -0.00003 0.00000 0.00007 -0.00007 0.00002 -0.00008 0.00007 0.00003 0.00007 -0.00010 -0.00007 0.00006 0.00009 0.00007 -0.00008 -0.00008 -0.00006 0.00009 -0.00003 -0.00002 0.00001 0.00000 -0.00018 0.00004 -0.00007 0.00014 0.00005 0.00002 0.00001 -0.00025 0.00043 0.00061 0.00057 0.00067 0.00068 0.00103 0.00096 0.00109 0.00168 0.00161 0.00175 -0.00051 -0.00059 -0.00059 -0.00127 -0.00136 -0.00136 -0.00080 -0.00042 -0.00090 -0.00053 0.00009 0.00027 0.00020 0.00037 -0.00034 0.00095 -0.00045 0.00085 0.00115 0.00024 0.00076 -0.00016 0.00026 0.00052 0.00065 0.00091 -0.00005 -0.00024 0.00014 -0.00004 0.00043 0.00068 0.00042 0.00023 0.00048 0.00022 -0.00004 0.00007 0.00015 0.00026 -0.00032 -0.00025 -0.00034 -0.00027 -0.00051 0.00038 -0.00048 0.00040 0.00049 0.00031 0.00046 0.00029 0.00098 -0.00033 0.00091 -0.00040 0.00006 0.00000 0.00013 0.00007 -0.00004 -0.00015 -0.00031 -0.00042 -0.00031 -0.00028 -0.00013 -0.00011 0.00013 0.00008 0.00019 0.00014 0.00018 0.00014 0.00000 0.00026 0.00022 0.00008 0.00016 0.00012 -0.00002 -0.00009 -0.00005 -0.00011 -0.00007 2.62864 1.87562 2.40632 2.45315 2.58945 1.97317 2.77354 1.87228 2.79000 2.79055 1.94608 2.71324 2.66373 2.84019 2.79397 2.70610 2.67110 2.87931 2.66205 2.70006 2.78609 2.71988 2.81322 2.66377 2.06956 2.09707 2.11021 2.67798 2.07512 2.68791 2.67860 2.06671 2.91199 2.11910 2.09009 2.65546 2.06692 2.06936 2.08037 2.10417 1.92171 1.85421 1.90675 2.01203 1.94589 1.95518 2.11803 2.12121 2.04394 2.08952 2.04511 2.14855 2.10641 2.07251 2.10404 2.13061 2.07469 2.07788 2.09327 2.10549 2.08442 2.10757 2.05495 2.12067 2.10583 2.12145 2.05590 2.13210 2.07526 2.07583 1.96015 1.87127 1.98379 1.89625 1.89925 1.84781 2.08508 2.09148 2.10663 2.11648 2.05731 2.10939 2.12482 2.06642 2.09194 2.09131 2.06815 2.12373 1.92709 1.97517 1.89567 1.90431 1.89471 1.86435 2.09511 2.06090 2.12717 2.10782 2.09111 2.08426 1.95100 1.83399 1.93843 1.92084 1.92488 1.89189 3.13030 -0.01103 0.00030 -3.14093 1.08515 -3.11496 -1.07287 2.93473 0.85304 -1.18270 -1.09397 3.10753 1.07179 -3.02299 1.11988 -0.94731 1.01029 -1.13003 3.08597 3.13708 -0.00210 -0.00015 -3.13934 0.00695 -3.13408 -3.13882 0.00334 3.13670 -0.00531 -0.00071 3.14047 -3.13738 0.00484 0.00166 -3.13931 -3.14058 0.00074 0.00350 -3.13836 3.10872 -0.03346 -0.01018 3.13083 2.65878 -1.55739 0.44679 -0.50591 1.56110 -2.71791 0.00887 -3.13250 -3.11007 0.03175 -0.00152 3.14062 3.13916 -0.00188 3.13814 -0.00406 -0.00254 3.13844 -3.13877 0.00245 0.00194 -3.14002 -3.13592 0.00609 0.00513 -3.13605 0.00020 -3.14129 -3.14084 0.00085 3.13708 -0.00474 -0.00424 3.13712 3.13988 -0.00136 -0.00136 3.14059 0.00094 -3.14088 -3.14075 0.00061 3.12095 1.08991 -0.99660 -0.98099 -3.01202 1.18465 1.04468 -0.98635 -3.07286 -0.00036 3.14147 3.14087 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000031 0.006112 0.001199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.305006e-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 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 15 15 16 17 18 19 19 20 20 20 21 21 22 23 23 16 36 13 14 18 37 23 38 15 20 29 8 12 13 14 16 12 15 17 11 14 18 13 19 24 25 26 17 27 21 22 28 23 30 31 22 32 33 34 35 1.3911 0.9926 1.2734 1.2981 1.3703 1.0445 1.4676 0.9908 1.4765 1.4768 1.0298 1.4357 1.4097 1.503 1.4784 1.4321 1.4134 1.5236 1.4087 1.4288 1.4743 1.4394 1.4887 1.4096 1.0952 1.1097 1.1166 1.417 1.0981 1.4224 1.4174 1.0937 1.541 1.1214 1.106 1.4052 1.0938 1.0951 1.1009 1.1135 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 16 18 23 15 15 20 8 8 12 7 7 14 12 12 15 11 11 14 10 10 13 7 7 9 2 2 7 3 3 8 6 6 6 9 9 25 1 1 8 9 9 16 4 4 10 11 11 22 6 6 6 23 23 30 18 18 22 19 19 21 5 5 5 20 20 34 1 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 36 37 38 20 29 29 12 13 13 14 16 16 15 17 17 14 18 18 13 19 19 9 24 24 7 11 11 8 10 10 9 25 26 25 26 26 8 17 17 16 27 27 10 21 21 22 28 28 23 30 31 30 31 31 22 32 32 21 33 33 20 34 35 34 35 35 110.1178 106.2341 109.2525 115.2704 111.4718 112.0169 121.3535 121.5388 117.1072 119.7265 117.1763 123.0971 120.68 118.7458 120.5615 122.082 118.8672 119.0508 119.9322 120.6409 119.4269 120.7539 117.7247 121.5214 120.66 121.5529 117.787 122.1538 118.9143 118.9319 112.3119 107.201 113.6632 108.6504 108.8138 105.8856 119.4448 119.8526 120.7026 121.2654 117.8711 120.8635 121.7424 118.4017 119.8558 119.8213 118.4919 121.6868 110.4185 113.1655 108.6084 109.1048 108.5637 106.8241 120.0444 118.0758 121.8798 120.7702 119.8108 119.4189 111.7943 105.0774 111.0673 110.0478 110.2847 108.3964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 36 36 37 37 38 38 38 20 20 20 29 29 29 15 15 15 29 29 29 12 12 13 13 8 8 13 13 8 8 12 12 7 7 16 16 7 7 14 14 15 15 17 17 12 12 12 17 17 17 12 12 15 15 14 14 18 18 11 11 18 18 11 11 14 14 10 10 19 19 10 10 13 13 1 1 8 8 4 4 10 10 11 11 28 28 6 6 6 30 30 30 31 31 31 18 18 32 1 1 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 16 16 18 18 23 23 23 15 15 15 15 15 15 20 20 20 20 20 20 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 12 12 12 12 15 15 15 15 15 15 17 17 17 17 11 11 11 11 14 14 14 14 18 18 18 18 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 8 17 10 21 20 34 35 9 25 26 9 25 26 23 30 31 23 30 31 14 16 14 16 9 24 9 24 2 11 2 11 3 10 3 10 1 17 1 17 7 24 7 24 6 25 26 6 25 26 16 27 16 27 13 19 13 19 3 8 3 8 4 21 4 21 2 7 2 7 22 28 22 28 9 27 9 27 22 32 22 32 21 33 21 33 5 34 35 5 34 35 5 34 35 19 33 19 179.3519 -0.6178 -0.0078 -179.997 62.1421 -178.5124 -61.51 168.0889 48.8208 -67.8262 -62.776 177.9558 61.3089 -173.1754 64.1984 -54.2426 57.958 -64.6682 176.8908 179.7872 -0.0963 0.0431 -179.8405 0.3927 -179.5851 -179.8523 0.1699 179.7393 -0.3585 -0.0152 179.887 -179.8247 0.2636 0.0517 -179.8601 -179.957 0.0125 0.1637 -179.8668 178.1198 -1.9033 -0.5914 179.3855 152.3122 -89.2711 25.5752 -29.0001 89.4167 -155.7371 0.5102 -179.4833 -178.2026 1.804 -0.069 179.9585 179.8803 -0.0922 179.831 -0.2543 -0.1182 179.7965 -179.8664 0.1227 0.0845 -179.9264 -179.7309 0.3678 0.2419 -179.6594 0.0083 -179.9827 -179.9643 0.0447 179.744 -0.2627 -0.2254 179.7679 179.9194 -0.0619 -0.0701 179.9487 0.0468 -179.9642 -179.9625 0.0264 178.8069 62.4391 -57.1011 -56.2213 -172.589 67.8707 59.8469 -56.5208 -176.0611 -0.0154 179.9956 179.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.948817 6.417303 2.657558 4.987942 6.331789 1.116646 4.601094 3.418577 8.386074 7.453636 2.885684 9.199489 8.787150 4.311265 2.466359 1.776673 0.000000 2.685765 6.114528 5.061036 7.481438 5.664103 2.502755 3.909784 3.475399 2.153310 6.010954 6.295415 3.413720 5.410732 4.747920 2.718531 2.193234 1.098113 7.252123 7.676808 3.773699 8.483587 8.659747 4.276338 4.333507 3.134013 3.735076 0.000000 7.347048 2.506307 5.814934 5.305895 12.516221 8.811562 4.175410 4.972821 6.451601 3.445485 2.157296 5.078560 2.683798 4.695362 7.570050 6.372886 6.985718 3.936029 1.093656 10.035629 3.452468 2.198587 11.284207 4.891071 7.903211 7.338004 8.083826 0.000000 5.080871 6.507305 7.126432 9.352247 4.074917 1.029822 4.958817 5.155816 2.753832 7.539746 7.431035 3.911016 6.237785 6.549097 2.086582 4.302488 3.031269 8.888641 8.662098 2.093251 9.941526 9.835565 2.701171 4.314326 2.971883 2.514154 2.709523 8.798905 0.000000 7.276783 7.646148 9.307958 11.471320 2.718604 2.177446 6.619505 7.132541 4.301256 9.453170 9.097086 5.290620 7.718456 8.601348 2.853221 6.397525 5.001110 10.868936 10.202636 1.121360 11.807774 11.503523 2.182482 5.262348 3.066752 2.799354 4.660366 10.126117 2.537796 0.000000 6.659347 7.760278 8.843497 11.100942 2.732159 2.108696 6.457071 6.789881 4.047284 9.207197 8.988912 5.212264 7.679298 8.241975 2.701408 5.906892 4.506314 10.596525 10.172416 1.106022 11.616871 11.421238 2.164053 5.376673 2.369634 3.194312 4.007554 10.194874 2.986373 1.788484 0.000000 7.439151 6.178133 4.853909 2.600066 14.795514 11.044198 6.267623 5.976304 8.648482 3.455673 3.930894 7.647153 5.419591 4.674108 10.109215 7.228387 8.450386 2.164253 3.455657 12.460937 1.093764 2.189596 13.403913 8.035810 10.481588 10.275872 9.406455 4.374387 10.942561 12.860725 12.645703 0.000000 8.331114 4.928629 6.126829 4.561227 14.625022 10.854159 5.983040 6.282368 8.423917 3.937761 3.437019 7.162608 4.681137 5.411681 9.714297 7.701163 8.641583 3.438771 2.179818 12.174661 2.164577 1.095062 13.315856 7.203291 10.057999 9.626309 9.709317 2.536386 10.789604 12.377043 12.342805 2.520862 0.000000 6.389032 9.142952 8.922545 11.365636 2.050940 2.753691 7.384370 7.293236 5.001687 9.831608 9.921773 6.381760 8.791711 8.627444 4.101428 6.084939 4.822519 11.118760 11.233051 2.179369 12.306178 12.350716 1.100873 6.852288 4.209569 4.808655 3.900203 11.444063 3.073701 3.096538 2.475404 13.260504 13.355706 0.000000 6.874740 8.973321 9.233775 11.583259 2.137429 2.720392 7.422480 7.485055 5.115385 9.936418 9.912112 6.360954 8.731839 8.835102 4.148635 6.422795 5.160051 11.246299 11.160187 2.191857 12.362204 12.316977 1.113489 6.702139 4.617672 4.523303 4.430741 11.296669 2.502112 2.577290 3.093464 13.336779 13.282530 1.795964 0.000000 0.992563 6.829568 3.626582 6.126659 7.611015 4.745574 4.414554 3.268710 3.860381 5.373533 6.156341 4.642407 5.789886 3.907099 4.879927 1.967233 2.455847 6.294018 7.553799 5.990597 7.676030 8.212587 6.237173 5.724911 5.247617 5.822458 2.277575 8.234047 4.750994 6.903947 6.198560 8.426754 9.306823 5.654091 6.260207 0.000000 4.196361 6.083164 1.554361 1.044498 12.240602 8.698906 4.761746 3.713641 6.576536 2.429635 3.849444 6.092997 4.859437 2.272636 8.095469 4.472839 5.875139 1.941343 4.635078 10.139448 3.248209 4.390596 10.815035 6.906267 8.494046 8.590565 6.609007 5.706102 8.595628 10.766845 10.340273 3.610030 5.361257 10.474989 10.747406 5.128045 0.000000 8.837853 10.111885 11.165855 13.479939 0.990785 4.051656 8.901784 9.203587 6.494033 11.640539 11.426694 7.643166 10.101871 10.639355 5.142902 8.239528 6.856914 13.020160 12.592988 2.696566 14.054513 13.854127 2.023479 7.724031 5.223065 5.277400 6.200799 12.574183 4.254700 2.498051 3.055640 15.079093 14.764291 2.884776 2.417331 8.242112 12.684356 0.000000 0.6638035 0.1028802 0.0895868 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= 245 245 245 245 245 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 11382 LenP2D= 36084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.39D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 242 242 242 242 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1085.90428661908 -1086.03146102822 -0.127174409143 -1086.16549204505 -0.134031016826 -1085.34036478483 0.825127260216 -1086.21780286513 -0.877438080297 -1086.29162662096 -0.073823755835 -1086.29420897873 -0.002582357764 -1086.29454741194 -0.000338433215 -1086.29457262490 -0.000025212954 -1086.29458651850 -0.000013893602 -1086.29447645323 0.000110065268 -1086.29448522673 -0.000008773503 -1086.29448191979 0.000003306949 -1086.29448554860 -0.000003628813 -1086.29448569335 -0.000000144749 -1086.29448569450 -0.000000001150 -1086.29448569457 -0.000000000068 -1086.29448569461 -0.000000000049 -1086.29448569 18 1.083042599692e+03 -6.161859506441e+03 2.180904868297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. 8.80953120e-01 -3.85870600e-01 6.63936319e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025223912 0.010973089 -0.005160614 0.022979552 -0.065688163 0.010406142 -0.032518195 0.079244641 -0.013471442 -0.034859471 -0.011180994 -0.004965626 0.030236161 0.009170068 -0.003984569 -0.002652401 0.010972133 -0.001114476 0.008106521 -0.005977056 0.000863044 -0.023930841 0.009848276 -0.005038160 0.006381703 0.000776753 0.001449981 0.019074217 0.012492052 0.002010642 0.000875226 -0.011570550 0.001235490 -0.001017266 -0.008229332 0.000363495 -0.016915865 0.039272747 -0.006650758 0.021130878 -0.065228916 0.010498860 -0.000399838 0.001347443 0.006978061 0.016107163 0.005409839 0.001647963 0.006482361 -0.006657735 0.001952417 -0.011738873 0.010641693 -0.003227027 0.004744995 -0.013007567 0.002135731 0.001634418 0.004030657 -0.008569072 -0.016999964 -0.009323284 -0.002035002 -0.005504315 -0.001192970 -0.000824629 -0.009390367 0.003220072 -0.003607240 -0.002555510 -0.005886004 0.001230158 0.005565664 0.004547498 -0.000598363 -0.000796976 -0.009285656 0.010501462 0.005023826 0.004743377 -0.000077261 0.006911132 -0.002573105 0.001484358 -0.006546280 -0.004160231 -0.008726560 0.005227056 -0.012945187 0.010122925 0.000668071 0.005660811 0.001069891 -0.003458917 0.005273425 -0.001127277 -0.004198185 -0.003866441 -0.000370608 0.000603612 0.003809199 -0.000728865 -0.011354349 -0.006648533 -0.006774778 0.012836671 0.011923197 0.000814386 0.029263428 0.022890554 0.002880243 0.006208870 -0.012825799 0.009407081 0.079244641 0.015861419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1086.32714152350 -1086.32727759576 -0.000136072258 -1086.32719928274 0.000078313021 -1086.32728285692 -0.000083574177 -1086.32728584069 -0.000002983772 -1086.32721007869 0.000075761997 -1086.32721361887 -0.000003540176 -1086.32721269064 0.000000928222 -1086.32721373918 -0.000001048539 -1086.32721375608 -0.000000016895 -1086.32721375771 -0.000000001632 -1086.32721375780 -0.000000000092 -1086.32721375788 -0.000000000081 -1086.32721375791 -0.000000000026 -1086.32721376 14 1.081264639182e+03 -6.097436549478e+03 2.149883622729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814914 -18.781495 -18.770800 -18.770539 -18.763271 -14.008748 -10.006700 -10.001899 -10.000894 -9.987745 -9.956091 -9.951094 -9.947019 -9.945814 -9.944229 -9.940062 -9.936999 -9.935567 -9.931471 -9.930313 -9.924314 -9.923748 -9.920801 -0.999184 -0.982328 -0.956819 -0.948182 -0.937427 -0.851258 -0.812819 -0.797328 -0.747264 -0.715778 -0.703645 -0.693891 -0.682406 -0.639234 -0.618778 -0.608817 -0.577732 -0.573349 -0.564716 -0.541961 -0.517065 -0.502345 -0.481629 -0.476547 -0.463480 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13235 0.85934 0.95643 0.89806 1.14813 1.03259 1.26343 0.33257 0.26809 0.48219 1.13254 0.85914 0.97602 0.87024 1.33680 1.05228 0.97214 0.42014 0.23650 0.33836 1.13250 0.85920 0.96474 0.89957 1.29962 1.05765 1.01836 0.43109 0.25370 0.37505 1.13231 0.85941 0.94894 0.89801 1.21624 1.02712 1.20955 0.38321 0.24811 0.46749 1.13238 0.85948 0.94891 0.90677 1.03138 1.08015 1.31946 0.32215 0.31170 0.52309 1.15933 0.83106 0.83007 0.75860 0.90403 1.21191 0.93466 0.10477 0.47171 0.11933 1.17436 0.81367 0.75020 0.50228 0.92525 0.89126 0.78407 -0.02561 -0.26601 0.16632 1.17426 0.81376 0.74284 0.50686 0.89663 0.90066 0.83272 -0.07780 -0.16051 0.19488 1.17443 0.81388 0.75944 0.41099 0.91649 0.90020 0.75714 -0.14807 -0.28216 0.17101 1.17422 0.81378 0.73929 0.50236 0.89834 0.90497 0.84029 -0.02772 -0.08162 0.22423 1.17434 0.81370 0.75155 0.48706 0.91588 0.90326 0.79364 -0.07982 -0.26116 0.16234 1.17432 0.81388 0.74603 0.61674 0.91095 0.94236 0.77669 0.20637 0.23582 0.21941 1.17455 0.81359 0.78292 0.40673 0.93642 0.84588 0.70540 0.33844 0.10468 0.17849 1.17453 0.81364 0.78157 0.36987 0.93726 0.83609 0.72119 0.08113 0.08692 0.16442 1.17429 0.81418 0.72805 0.68334 0.84023 0.91453 0.89516 0.06590 0.21615 0.16682 1.17445 0.81377 0.77286 0.34946 0.96351 0.77785 0.78309 -0.02581 0.01129 0.17192 1.17429 0.81395 0.74025 0.61379 0.91857 0.91566 0.80811 0.13414 0.24617 0.25965 1.17446 0.81382 0.77483 0.34157 0.94866 0.80525 0.77044 0.01784 0.04591 0.16775 1.17436 0.81399 0.75192 0.57439 0.91045 0.93842 0.76841 0.06692 0.20790 0.21573 1.17434 0.81426 0.73509 0.61103 0.79250 0.91247 0.92501 0.04673 0.16461 0.18471 1.17437 0.81405 0.75412 0.55496 0.93741 0.90068 0.78060 0.16246 0.05525 0.21888 1.17443 0.81410 0.75789 0.53183 0.93761 0.90775 0.75378 0.06597 0.03931 0.20969 1.17443 0.81421 0.74377 0.61104 0.71306 0.95117 0.91346 0.05269 0.20159 0.14757 0.50825 0.19173 0.50967 0.25333 0.51226 0.26871 0.50604 0.21440 0.51008 0.19860 0.50455 0.23952 0.51229 0.31393 0.51346 0.25077 0.50994 0.22720 0.51479 0.24509 0.51537 0.24783 0.51454 0.30802 0.48269 0.15264 0.43511 0.17773 0.49026 0.17486 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 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.373178 -0.194178 -0.291466 -0.390379 -0.435455 -0.325479 0.284218 0.175702 0.526650 0.011846 0.339216 -0.642580 -0.287093 0.033374 -0.498614 0.207605 -0.624574 0.139448 -0.422490 -0.360764 -0.352781 -0.192369 -0.322985 0.300021 0.237005 0.219025 0.279556 0.291324 0.255932 0.173775 0.235775 0.262859 0.240125 0.236793 0.177432 0.364671 0.387164 0.334872 0.00000 1.45938147e+00 -8.52371413e-01 -2.28893938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7094 -2.1665 -0.5818 4.3349 -129.2058 -138.9671 -134.2301 -1.6196 -9.9075 3.1130 4.9285 -4.8328 -0.0957 -1.6196 -9.9075 3.1130 -219.6557 46.7308 -0.0542 30.1772 -197.5077 -20.2552 11.7532 8.9190 -5.4018 -7.0957 -13606.4304 -1736.8070 -380.0015 -1026.3324 -373.0615 -71.2951 282.6053 26.9823 281.8747 -2271.4443 -2144.5798 -365.7255 114.1535 -38.1009 -69.8862 0 -1086.3272138 3.312E-9 6.069E-5 3.664232,-3.5930528,-0.0711793,-1.2041292,-7.3659906,2.314438 C01 [X(C17H15N1O5)] 1.4593815 -0.8523714 -0.2288939 @ 0.000069486 0.000001329 0.000011829 0.000005659 -0.000013693 -0.000069236 -0.000059701 0.000027864 -0.000029649 0.000229242 0.000134339 -0.000018378 0.000050980 -0.000031777 0.000033645 0.000011289 -0.000092836 0.000054138 0.000057004 -0.000144582 -0.000018470 0.000126276 0.000050593 -0.000022690 -0.000012590 -0.000026058 -0.000019688 -0.000170181 0.000025582 -0.000031740 0.000039948 -0.000045527 -0.000054840 -0.000143369 0.000003025 -0.000003070 0.000001833 0.000100139 0.000167283 -0.000010178 0.000009506 0.000063506 0.000070033 0.000086079 -0.000085172 -0.000179013 0.000048364 0.000004016 0.000119534 -0.000019597 0.000016350 0.000090032 -0.000054865 0.000038749 0.000030776 0.000016574 -0.000001643 -0.000052774 0.000015718 -0.000045487 0.000002448 0.000044794 -0.000018038 -0.000014071 -0.000020264 0.000003187 -0.000082242 0.000016057 -0.000020168 0.000037596 0.000007809 -0.000016000 -0.000013798 -0.000014418 0.000046468 0.000022110 -0.000019329 0.000021173 -0.000006643 -0.000003514 -0.000015401 -0.000013533 -0.000005777 -0.000004694 -0.000001701 0.000052835 -0.000010362 0.000007103 -0.000016739 0.000015055 0.000014181 0.000002490 0.000003068 -0.000007171 -0.000006059 0.000005417 0.000001299 0.000002518 0.000001082 0.000004956 0.000010507 -0.000008178 0.000003053 -0.000001661 0.000004427 -0.000012117 -0.000022174 0.000014651 -0.000214478 -0.000129966 0.000002845 -0.000001280 0.000012713 -0.000013986 298.1855999999998 AuxInfo=1/0/N:22,19,21,20,23,12,17,15,9,11,7,18,16,10,8,13,14,6,5,4,1,2,3/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:38OO1O1OONC3C3C3C3C3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s10;s7s9;s2s7s11;s3s8s10;s6s9;s1s8;s9s16;s4s10;s11;s6;s18;s19s21;s5s20;s12;s15;s15;s17;s19;s6;s20;s20;s21;s22;s23;s23;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000129389 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H15NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1855999999998 0 1 AuxInfo=1/0/N:22,19,21,20,23,12,17,15,9,11,7,18,16,10,8,13,14,6,5,4,1,2,3/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:38OO1O1OONC3C3C3C3C3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s10;s7s9;s2s7s11;s3s8s10;s6s9;s1s8;s9s16;s4s10;s11;s6;s18;s19s21;s5s20;s12;s15;s15;s17;s19;s6;s20;s20;s21;s22;s23;s23;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24676.inp" -scrdir="/scratch/" chk=000129389-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129389 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000254 0.000069 0.013530 0.003206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.537006e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1779.9610442539 260 612 260 82 82 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 38 38 38 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 0 298.1855999999998 AuxInfo=1/0/N:22,19,21,20,23,12,17,15,9,11,7,18,16,10,8,13,14,6,5,4,1,2,3/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:38OO1O1OONC3C3C3C3C3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s10;s7s9;s2s7s11;s3s8s10;s6s9;s1s8;s9s16;s4s10;s11;s6;s18;s19s21;s5s20;s12;s15;s15;s17;s19;s6;s20;s20;s21;s22;s23;s23;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.114951 0.000000 2.667867 5.525662 0.000000 5.174494 6.114631 2.506734 0.000000 8.273641 10.085515 10.701457 13.077452 0.000000 5.100539 6.453139 7.206343 9.459536 3.782763 0.000000 3.724871 2.415071 3.715308 5.187931 8.681731 4.910057 0.000000 2.438112 3.715780 2.431753 4.356216 8.851041 5.155140 1.435673 0.000000 3.725584 4.212664 5.186083 7.232352 6.238077 2.491932 2.454117 2.879476 0.000000 4.394253 3.690959 2.389404 2.454559 11.344092 7.597370 2.903795 2.543180 5.208969 0.000000 5.237454 2.412823 3.700292 3.736687 11.235445 7.458312 2.561571 2.949510 5.014688 1.428797 0.000000 4.215041 2.799255 4.908974 6.577904 7.487689 3.762232 1.409674 2.480808 1.413432 4.312576 3.831006 0.000000 5.001028 1.273373 4.252301 4.979691 9.964605 6.214941 1.503034 2.564708 3.801703 2.525952 1.488713 2.485392 0.000000 2.923289 4.228214 1.298139 2.878842 10.261729 6.601617 2.520239 1.478366 4.357331 1.474262 2.540174 3.822457 2.954940 0.000000 4.976397 5.154480 6.685289 8.754794 4.979156 1.476521 3.851716 4.402781 1.523628 6.692007 6.369908 2.552821 5.034631 5.880561 0.000000 1.391053 4.862512 2.952936 5.305474 7.787266 4.274770 2.447451 1.432065 2.462632 3.878405 4.380622 2.824089 3.846945 2.559007 3.858088 0.000000 2.430086 5.048294 4.367194 6.674003 6.427914 2.877773 2.811897 2.476076 1.408738 5.017466 5.216731 2.428482 4.313434 3.848991 2.547294 1.417017 0.000000 5.302586 4.881167 2.803530 1.370255 12.697379 8.974974 4.343134 3.854418 6.618666 1.439419 2.469656 5.751994 3.837081 2.511230 8.114104 5.068448 6.316450 0.000000 6.622230 2.851186 4.855459 4.212282 12.458871 8.696336 3.853093 4.359119 6.270992 2.466056 1.409616 4.987245 2.503065 3.827195 7.537513 5.790069 6.589651 2.842543 0.000000 6.447267 7.600428 8.637959 10.903879 2.491559 1.476789 6.262452 6.583012 3.829543 9.013935 8.807033 5.019753 7.500872 8.038905 2.494534 5.689896 4.278185 10.404289 10.001294 0.000000 6.683541 5.101432 4.225528 2.398957 13.792604 10.027832 5.208563 5.019757 7.614403 2.476628 2.837374 6.575810 4.326012 3.815969 9.058009 6.332261 7.493828 1.422408 2.453913 11.432575 0.000000 7.236210 4.267744 5.056988 3.685155 13.677984 9.899022 5.007519 5.213322 7.460761 2.842700 2.446100 6.252767 3.805516 4.316651 8.801609 6.624627 7.602584 2.449338 1.417442 11.246697 1.405194 0.000000 6.870348 8.908204 9.278943 11.654790 1.467614 2.478594 7.364055 7.461680 4.945020 9.960630 9.910857 6.240144 8.690956 8.854635 3.833039 6.380757 5.041796 11.297231 11.165575 1.540988 12.414095 12.348401 0.000000 5.309716 2.407280 5.841576 7.279002 7.694203 4.141118 2.150133 3.453776 2.194496 4.893485 4.110833 1.095180 2.629991 4.670092 2.789240 3.918672 3.434739 6.309866 5.038811 5.208115 6.944115 6.403647 6.560690 0.000000 5.378690 5.503366 7.095782 9.148143 4.999104 2.092967 4.306296 4.856632 2.152704 7.098171 6.759795 3.051051 5.431787 6.305072 1.109659 4.313342 3.046933 8.507359 7.896906 2.640588 9.434262 9.161496 4.043002 3.201404 0.000000 5.820902 4.850513 7.266684 9.158783 5.321795 2.179563 4.053206 4.886923 2.160021 6.948817 6.417303 2.657558 4.987943 6.331788 1.116646 4.601093 3.418577 8.386075 7.453636 2.885684 9.199489 8.787149 4.311265 2.466359 1.776673 0.000000 2.685765 6.114527 5.061037 7.481438 5.664103 2.502756 3.909784 3.475399 2.153310 6.010953 6.295415 3.413720 5.410732 4.747920 2.718531 2.193234 1.098113 7.252124 7.676808 3.773699 8.483587 8.659747 4.276339 4.333506 3.134013 3.735075 0.000000 7.347047 2.506308 5.814934 5.305895 12.516222 8.811563 4.175410 4.972822 6.451602 3.445485 2.157297 5.078561 2.683798 4.695362 7.570051 6.372886 6.985718 3.936029 1.093655 10.035628 3.452467 2.198586 11.284208 4.891071 7.903211 7.338004 8.083825 0.000000 5.080870 6.507305 7.126432 9.352247 4.074917 1.029822 4.958817 5.155816 2.753832 7.539746 7.431036 3.911016 6.237785 6.549097 2.086582 4.302488 3.031269 8.888641 8.662099 2.093251 9.941526 9.835565 2.701171 4.314326 2.971883 2.514153 2.709523 8.798906 0.000000 7.276783 7.646148 9.307959 11.471320 2.718605 2.177446 6.619505 7.132541 4.301256 9.453171 9.097086 5.290620 7.718457 8.601348 2.853221 6.397525 5.001110 10.868936 10.202636 1.121360 11.807773 11.503523 2.182483 5.262348 3.066752 2.799354 4.660366 10.126117 2.537797 0.000000 6.659346 7.760278 8.843497 11.100942 2.732159 2.108696 6.457071 6.789881 4.047284 9.207197 8.988913 5.212264 7.679299 8.241975 2.701408 5.906893 4.506314 10.596525 10.172417 1.106022 11.616871 11.421238 2.164053 5.376673 2.369634 3.194313 4.007554 10.194874 2.986373 1.788484 0.000000 7.439151 6.178133 4.853908 2.600066 14.795514 11.044198 6.267623 5.976305 8.648483 3.455673 3.930894 7.647154 5.419591 4.674109 10.109215 7.228388 8.450386 2.164252 3.455657 12.460937 1.093764 2.189597 13.403914 8.035811 10.481588 10.275872 9.406454 4.374387 10.942561 12.860725 12.645703 0.000000 8.331114 4.928629 6.126829 4.561228 14.625023 10.854159 5.983040 6.282368 8.423918 3.937761 3.437019 7.162608 4.681137 5.411682 9.714297 7.701163 8.641583 3.438771 2.179818 12.174660 2.164577 1.095062 13.315856 7.203291 10.057998 9.626309 9.709317 2.536385 10.789604 12.377043 12.342805 2.520862 0.000000 6.389032 9.142952 8.922546 11.365636 2.050939 2.753691 7.384370 7.293237 5.001687 9.831609 9.921773 6.381760 8.791711 8.627444 4.101428 6.084939 4.822519 11.118761 11.233051 2.179370 12.306178 12.350716 1.100873 6.852288 4.209569 4.808654 3.900203 11.444063 3.073701 3.096538 2.475404 13.260504 13.355706 0.000000 6.874740 8.973321 9.233775 11.583258 2.137430 2.720392 7.422480 7.485055 5.115385 9.936418 9.912112 6.360954 8.731839 8.835101 4.148635 6.422795 5.160051 11.246299 11.160187 2.191857 12.362203 12.316977 1.113489 6.702139 4.617672 4.523303 4.430741 11.296668 2.502111 2.577290 3.093465 13.336779 13.282529 1.795964 0.000000 0.992563 6.829568 3.626583 6.126659 7.611016 4.745575 4.414554 3.268710 3.860382 5.373533 6.156341 4.642408 5.789886 3.907098 4.879927 1.967233 2.455847 6.294018 7.553800 5.990597 7.676029 8.212588 6.237174 5.724911 5.247618 5.822458 2.277575 8.234047 4.750994 6.903948 6.198560 8.426754 9.306823 5.654092 6.260207 0.000000 4.196361 6.083165 1.554360 1.044498 12.240602 8.698906 4.761747 3.713641 6.576536 2.429635 3.849443 6.092998 4.859436 2.272636 8.095469 4.472838 5.875138 1.941344 4.635078 10.139448 3.248209 4.390596 10.815035 6.906268 8.494046 8.590564 6.609007 5.706102 8.595628 10.766845 10.340273 3.610031 5.361258 10.474990 10.747406 5.128044 0.000000 8.837852 10.111885 11.165855 13.479939 0.990786 4.051656 8.901783 9.203586 6.494033 11.640539 11.426694 7.643166 10.101871 10.639354 5.142901 8.239528 6.856914 13.020160 12.592988 2.696567 14.054513 13.854127 2.023478 7.724030 5.223065 5.277399 6.200799 12.574183 4.254700 2.498050 3.055640 15.079093 14.764290 2.884775 2.417331 8.242113 12.684356 0.000000 C17H15NO5 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 0 298.1855999999998 AuxInfo=1/0/N:22,19,21,20,23,12,17,15,9,11,7,18,16,10,8,13,14,6,5,4,1,2,3/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:38OO1O1OONC3C3C3C3C3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s10;s7s9;s2s7s11;s3s8s10;s6s9;s1s8;s9s16;s4s10;s11;s6;s18;s19s21;s5s20;s12;s15;s15;s17;s19;s6;s20;s20;s21;s22;s23;s23;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6638035 0.1028802 0.0895868 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= 14196 NPrTT= 73681 LenC2= 11382 LenP2D= 36084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.39D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 241 242 242 242 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1085.95653572077 -1086.06715733757 -0.110621616800 -1086.16642866112 -0.099271323552 -1085.46993565790 0.696493003214 -1086.27064421654 -0.800708558636 -1086.32411671968 -0.053472503143 -1086.32654854508 -0.002431825392 -1086.32707517582 -0.000526630746 -1086.32709981880 -0.000024642980 -1086.32711542654 -0.000015607737 -1086.32711843785 -0.000003011314 -1086.32721170655 -0.000093268700 -1086.32721671320 -0.000005006645 -1086.32721543461 0.000001278586 -1086.32721681070 -0.000001376087 -1086.32721685912 -0.000000048422 -1086.32721685989 -0.000000000769 -1086.32721686015 -0.000000000261 -1086.32721686018 -0.000000000030 -1086.32721686018 0.000000000002 -1086.32721686 20 1.081264559356e+03 -6.097436273135e+03 2.149883452664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652540 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= 680000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.41D+03 2.77D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 3.14D+02 3.07D+00. 114 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.64D+00 1.71D-01. 114 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.35D-03 3.59D-03. 90 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.48D-07 3.17D-05. 20 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.53D-11 6.27D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 6.23D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 568 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.660 -4.218 232.741 10.408 -0.367 96.800 703.910 21.493 612.202 29.575 -0.899 155.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4511.800S Wed Jul 5 17:08:54 2017 -18.81492 -18.78149 -18.77080 -18.77054 -18.76327 -14.00875 -10.00670 -10.00190 -10.00090 -9.98775 -9.95609 -9.95110 -9.94702 -9.94581 -9.94423 -9.94006 -9.93700 -9.93557 -9.93148 -9.93032 -9.92432 -9.92375 -9.92081 -0.99918 -0.98233 -0.95682 -0.94818 -0.93743 -0.85126 -0.81282 -0.79733 -0.74726 -0.71578 -0.70364 -0.69389 -0.68241 -0.63923 -0.61878 -0.60882 -0.57773 -0.57335 -0.56472 -0.54196 -0.51707 -0.50235 -0.48163 -0.47655 -0.46348 -0.45460 -0.45058 -0.43999 -0.43271 -0.42374 -0.41318 -0.41033 -0.40148 -0.39987 -0.39317 -0.38259 -0.37737 -0.37588 -0.36604 -0.35829 -0.35481 -0.35011 -0.34633 -0.34188 -0.33873 -0.33097 -0.32139 -0.30848 -0.30589 -0.29755 -0.28575 -0.25502 -0.24882 -0.23195 -0.22508 -0.22436 -0.21368 -0.21097 -0.19717 -0.14177 -0.09097 -0.06440 -0.04298 -0.00368 0.00618 0.01648 0.02223 0.04654 0.07543 0.07961 0.08273 0.08844 0.09891 0.11069 0.11182 0.12529 0.12743 0.13213 0.13737 0.14027 0.14718 0.15120 0.15536 0.16500 0.16972 0.17107 0.18045 0.18842 0.19440 0.19823 0.20074 0.20665 0.21478 0.21553 0.22024 0.22926 0.23590 0.23932 0.24326 0.25460 0.26434 0.26891 0.27465 0.28014 0.28225 0.28619 0.29408 0.29589 0.29923 0.30508 0.31805 0.32328 0.33168 0.33192 0.33764 0.34858 0.34930 0.35397 0.36000 0.36561 0.37121 0.37285 0.37556 0.37633 0.38149 0.38308 0.38858 0.39347 0.40219 0.40840 0.41990 0.42602 0.43917 0.46093 0.46539 0.47089 0.47874 0.48070 0.48807 0.49271 0.51115 0.51725 0.52091 0.53819 0.55082 0.57300 0.57555 0.58064 0.59046 0.60585 0.61193 0.63574 0.64181 0.65561 0.66240 0.67168 0.68916 0.70071 0.70715 0.73178 0.74143 0.75149 0.75905 0.77171 0.78555 0.81044 0.81191 0.82319 0.83173 0.83278 0.84072 0.85281 0.86837 0.89120 0.90310 0.91688 0.92577 0.93378 0.95161 0.95430 0.96208 0.98021 0.99342 1.00065 1.00770 1.01288 1.02827 1.04578 1.05456 1.07175 1.08600 1.09767 1.10965 1.11955 1.12644 1.13986 1.16048 1.17476 1.18159 1.19949 1.21710 1.23022 1.26414 1.30271 1.31410 1.34891 1.39994 1.44511 1.51549 1.61778 1.64513 1.70933 1.72820 1.76749 22.23440 22.43141 22.48564 22.50101 22.54258 22.55466 22.58003 22.59771 22.60187 22.62317 22.64570 22.69595 22.70365 22.71912 22.72782 22.77633 22.78398 31.47994 41.46175 41.49907 41.52814 41.54546 41.56116 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 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.373196 -0.194179 -0.291488 -0.390367 -0.435454 -0.325534 0.284084 0.175761 0.526795 0.012011 0.338983 -0.642390 -0.287081 0.033406 -0.498604 0.207497 -0.624671 0.139377 -0.422337 -0.360663 -0.352814 -0.192368 -0.322993 0.299975 0.236991 0.219027 0.279573 0.291260 0.255925 0.173770 0.235755 0.262890 0.240120 0.236797 0.177427 0.364679 0.387168 0.334869 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 O O O O O N C C C C C C C C C C C C C C C C C -0.008517 -0.194179 -0.291488 -0.003199 -0.100585 -0.069608 0.284084 0.175761 0.526795 0.012011 0.338983 -0.342415 -0.287081 0.033406 -0.042586 0.207497 -0.345099 0.139377 -0.131077 0.048862 -0.089924 0.047752 0.091230 0.00000 -1.43501441e+00 -7.68955404e-01 5.09209263e-01 3.81660087e+02 -4.21767856e+00 2.32741046e+02 1.04083846e+01 -3.66818442e-01 9.68001883e+01 -7.0430 -4.6758 -0.0003 0.0005 0.0009 1.7603 17.7742 33.5817 48.7819 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7466 33.5729 48.7797 50.9006 68.4579 93.4442 120.3051 134.4744 159.3586 165.1787 182.6325 194.4208 212.6069 223.6533 240.9275 301.5978 308.4116 317.7480 348.0271 364.3857 378.9216 424.4392 432.9981 437.2965 447.4261 452.9919 464.6439 499.0584 513.6303 534.5886 553.2078 556.8103 582.8897 636.0808 656.3261 660.6556 706.8219 723.9242 729.8087 759.8100 798.3761 805.9516 815.0790 857.3903 885.5536 895.7316 928.9794 941.4219 948.9120 966.0062 976.1819 977.6187 998.0700 1000.4096 1019.6801 1042.0146 1054.1452 1070.0342 1103.0568 1109.8034 1148.1042 1154.3285 1167.1873 1170.2934 1181.2607 1223.0828 1235.3118 1246.6394 1273.6488 1283.2944 1292.6201 1295.4868 1318.2032 1334.9091 1346.1826 1361.3832 1391.0930 1405.3920 1409.8161 1424.6912 1441.1055 1449.6158 1457.4231 1468.4457 1475.2643 1478.6276 1490.1336 1536.3876 1548.8949 1575.4346 1587.8635 1608.5269 1629.5031 2653.3057 2843.8125 2885.8454 2938.1895 2983.3328 3032.1961 3098.9111 3115.5190 3145.1190 3147.4273 3168.7472 3179.2814 3432.7156 3532.0613 3558.8852 6.1642 6.6653 3.0348 6.5592 2.5459 3.4601 9.7700 4.1541 5.0412 2.8806 5.3538 5.1698 4.9291 4.8801 4.9900 6.1377 3.6823 1.2703 5.6351 6.3494 4.9551 10.5074 3.0108 6.8046 1.4689 4.9049 8.1016 4.2879 5.1595 7.9726 5.4635 5.3404 4.5735 5.5054 4.0169 4.8458 1.3624 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