Gaussian 09 GINC-KIMIK2031 CBGUSER 000189151 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.2075999999998 0 1 AuxInfo=1/0/N:20,24,23,22,21,19,18,12,14,11,9,10,8,16,6,7,15,13,17,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:39OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s6;s9;s8s11;s1s7;s10;s3s10;s2s13s14;s4s5s15;s9;s11;s5;s18;s19s21;s1;s2;s12;s14;s18;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23766.inp" -scrdir="/scratch/" chk=000189151.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 000189151 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 16 16 16 16 14 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 1 1 1 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 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 2 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 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 15 18 18 19 19 20 20 20 21 21 22 23 23 23 24 24 24 13 23 16 24 15 17 8 17 20 7 8 10 9 13 12 11 18 14 15 12 19 25 16 16 26 17 21 27 22 28 29 30 31 22 32 33 34 35 36 37 38 39 1.3848 1.4596 1.3881 1.4568 1.2044 1.2121 1.427 1.4085 1.488 1.4204 1.4626 1.4212 1.4574 1.4313 1.3686 1.4169 1.4212 1.3871 1.4814 1.4385 1.4223 1.0898 1.4011 1.4064 1.0961 1.5452 1.3814 1.0953 1.3795 1.0889 1.1023 1.1106 1.1023 1.4132 1.0889 1.0892 1.0936 1.0967 1.0952 1.0953 1.0957 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 16 8 8 17 7 7 8 6 6 9 5 5 6 7 7 11 6 6 14 9 9 12 8 8 11 1 1 7 10 10 16 3 3 10 2 2 13 4 4 5 9 9 21 11 11 22 5 5 5 29 29 30 18 18 22 19 19 21 1 1 1 34 34 35 2 2 2 37 37 38 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 17 20 20 8 10 10 9 13 13 6 12 12 11 18 18 14 15 15 12 19 19 11 25 25 7 16 16 16 26 26 10 17 17 13 14 14 5 15 15 21 27 27 22 28 28 29 30 31 30 31 31 22 32 32 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 114.4742 113.8852 124.3856 118.7213 116.8344 119.354 120.3758 120.2648 119.7959 117.0562 123.1471 118.8791 120.9338 120.1727 118.8336 123.3675 117.7852 121.4032 121.1795 117.3876 120.399 120.2455 119.3535 121.1877 122.0529 116.7578 118.8277 119.8152 121.2482 118.925 121.4002 119.6746 124.1481 119.1271 116.7247 122.9393 116.1755 120.718 120.5797 122.3606 117.0535 121.3375 119.7374 118.9218 120.4633 119.0685 120.4677 110.7467 109.9392 111.0192 107.6408 109.8443 107.5388 120.3999 120.3039 119.2953 119.7271 120.7617 119.5097 108.8445 110.915 101.857 111.5387 111.5804 111.6828 110.5984 101.9233 109.3338 111.796 111.5092 111.2727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 13 13 13 24 24 16 16 16 17 17 20 20 8 8 20 20 8 8 8 17 17 17 8 8 10 10 7 7 10 10 7 7 8 8 6 6 13 13 6 6 9 9 5 5 6 6 7 7 18 18 7 7 11 11 6 6 15 15 6 6 14 14 9 9 19 19 9 9 12 12 1 1 7 7 10 10 26 26 3 3 10 10 9 9 27 27 11 11 28 28 18 18 32 32 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 13 13 23 23 23 16 16 24 24 24 8 8 8 8 17 17 17 17 20 20 20 20 20 20 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 11 11 11 11 18 18 18 18 14 14 14 14 15 15 15 15 12 12 12 12 19 19 19 19 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 22 7 16 34 35 36 13 14 37 38 39 6 12 6 12 4 15 4 15 29 30 31 29 30 31 9 13 9 13 5 12 5 12 14 15 14 15 11 18 11 18 1 16 1 16 11 25 11 25 12 19 12 19 21 27 21 27 16 26 16 26 3 17 3 17 8 25 8 25 22 28 22 28 2 14 2 14 2 13 2 13 4 5 4 5 22 32 22 32 21 33 21 33 19 33 19 33 -120.74 63.0067 68.2794 -54.7943 -173.7665 67.8626 -116.8132 -57.3003 -176.2977 65.859 2.5247 -178.8548 -174.5933 4.0272 -174.6867 6.1962 2.4809 -176.6361 -63.7813 177.3933 58.5241 118.8839 0.0585 -118.8107 5.9816 -173.7064 -174.8641 5.4479 175.6442 -2.9871 -3.5111 177.8576 -1.8477 176.1175 177.2988 -4.736 -5.2757 173.3458 174.3924 -6.9861 177.6975 -6.105 -1.9791 174.2184 -179.3789 1.1006 -0.7761 179.7033 1.5486 -178.9734 -177.1501 2.3279 179.3058 -1.3676 -2.0592 177.2674 -1.3748 178.7698 -179.4142 0.7304 -166.7279 13.1791 11.3161 -168.7768 1.4758 -178.9793 -178.0068 1.5381 -1.0883 179.1825 178.3952 -1.334 -5.6264 179.2552 178.2131 3.0947 -174.6792 0.7565 5.1788 -179.3855 -12.8503 166.2498 167.2378 -13.6621 0.5134 -179.8374 -178.8186 0.8307 -0.5126 179.9318 179.2128 -0.3428 0.8066 -179.6322 -178.8461 0.7151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 234 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 79155 LenC2= 13339 LenP2D= 42756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.02D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00525 0.00769 0.00933 0.01094 0.01260 0.01488 0.01586 0.01623 0.01661 0.01682 0.01703 0.01720 0.01781 0.01854 0.01939 0.01975 0.02000 0.02006 0.02076 0.02090 0.02119 0.02130 0.02146 0.02183 0.02228 0.02611 0.03338 0.03534 0.04030 0.07171 0.07607 0.09971 0.10055 0.10631 0.10676 0.15156 0.15851 0.15955 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16031 0.16077 0.16178 0.16782 0.21952 0.22646 0.22987 0.23525 0.23680 0.24530 0.24652 0.24938 0.24958 0.24981 0.24990 0.24997 0.25005 0.25129 0.25568 0.26543 0.27715 0.29553 0.32554 0.32632 0.33405 0.33427 0.33472 0.33639 0.33728 0.34122 0.34137 0.34165 0.34251 0.34291 0.34296 0.34412 0.34871 0.34909 0.34922 0.34947 0.35888 0.37004 0.37323 0.37933 0.38493 0.38850 0.39821 0.40026 0.40868 0.41438 0.41998 0.43480 0.43747 0.44791 0.45859 0.47116 0.47264 0.47472 0.49103 0.50463 0.51554 0.65748 0.79734 1.00249 RFO step: Lambda=-5.21105613D-07. 1 2 3 0.00127845 0.00000155 0.00000000 0.00000118 0.00000033 0.00000033 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 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 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 2.65745 2.81416 2.66718 2.80405 2.38949 2.38428 2.68452 2.67306 2.79725 2.73950 2.74740 2.70712 2.78138 2.72256 2.62864 2.72912 2.70633 2.66169 2.79574 2.71144 2.70324 2.06481 2.69316 2.64662 2.06732 2.89514 2.65236 2.05706 2.64201 2.07183 2.08674 2.07795 2.08694 2.68765 2.07020 2.06968 2.08789 2.08389 2.07900 2.08764 2.07899 2.08963 2.01805 2.00676 2.17387 2.07850 2.03082 2.09794 2.10527 2.07983 2.08756 2.03546 2.16001 2.09531 2.10131 2.08652 2.05820 2.17676 2.04786 2.10573 2.12024 2.05708 2.10858 2.09759 2.07689 2.12628 2.10901 2.04779 2.09937 2.06355 2.11981 2.09325 2.08838 2.10156 2.14427 2.07736 2.06155 2.11594 2.06376 2.10237 2.12725 2.12043 2.03551 2.11999 2.07297 2.09017 2.11280 2.07000 2.10034 1.93163 1.87193 1.93216 1.90830 1.91185 1.90738 2.10748 2.08411 2.09158 2.08004 2.10280 2.10027 1.91044 1.92921 1.83324 1.93026 1.92307 1.93535 1.93768 1.83675 1.91783 1.92965 1.92227 1.91806 -2.07847 1.09505 1.12017 -1.01012 -3.09858 1.18096 -2.01104 -1.03888 -3.12709 1.09192 -0.00076 3.13163 3.14134 -0.00945 3.13728 -0.00493 -0.00482 3.13616 -1.05394 -3.13430 1.06934 2.08812 0.00777 -2.07178 0.04048 -3.08317 -3.11935 0.04019 3.13305 0.00059 0.00943 -3.12304 0.02336 -3.13566 -3.13628 -0.01212 -0.05258 3.05937 3.06972 -0.10152 3.07487 -0.09970 -0.04796 3.06066 3.12162 -0.00365 -0.02913 3.12879 0.02546 -3.13279 -3.08870 0.03624 3.14135 -0.01090 -0.02973 3.10120 -0.02978 3.10992 3.12863 -0.01486 -3.13302 0.00633 -0.00840 3.13095 0.01580 -3.14157 -3.10933 0.01648 -0.01706 3.13447 3.10818 -0.02347 0.01311 -3.07697 -3.09617 0.09693 -3.12103 -0.02943 0.02247 3.11406 -0.00061 3.14159 -3.14005 0.00215 0.00344 3.13905 -3.12739 0.00822 -0.01009 -3.13947 3.12140 -0.00799 0.01707 -3.13671 -3.11851 0.01090 -0.00011 -0.00002 0.00007 0.00001 0.00017 0.00015 -0.00003 -0.00011 0.00003 0.00001 -0.00004 0.00000 0.00006 0.00003 0.00000 0.00002 -0.00002 -0.00006 -0.00011 -0.00010 -0.00004 -0.00003 0.00003 -0.00010 0.00000 -0.00016 -0.00007 -0.00003 -0.00009 -0.00002 0.00000 0.00001 0.00000 -0.00015 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00006 -0.00002 -0.00004 0.00002 0.00003 -0.00004 0.00005 -0.00002 0.00003 0.00001 -0.00005 -0.00005 -0.00006 0.00011 0.00002 -0.00002 0.00000 -0.00002 0.00010 -0.00008 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00010 -0.00011 0.00001 -0.00004 0.00000 0.00004 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00005 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 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0.00020 -0.00020 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00006 0.00005 0.00004 -0.00004 0.00000 -0.00008 0.00001 0.00012 0.00017 -0.00011 -0.00010 0.00006 -0.00006 -0.00001 -0.00005 0.00005 0.00000 -0.00004 0.00015 -0.00011 -0.00034 0.00001 0.00036 0.00021 0.00000 -0.00002 0.00004 -0.00023 0.00002 -0.00332 -0.00380 -0.00185 -0.00149 -0.00193 0.00079 0.00024 -0.00087 -0.00103 -0.00104 -0.00105 -0.00119 -0.00072 -0.00087 0.00056 0.00026 0.00024 -0.00006 0.00097 0.00080 0.00085 0.00127 0.00110 0.00116 -0.00037 -0.00001 -0.00086 -0.00050 0.00021 0.00035 0.00069 0.00083 0.00074 0.00090 0.00026 0.00042 0.00015 0.00043 -0.00024 0.00005 -0.00101 -0.00051 -0.00064 -0.00014 0.00005 -0.00020 -0.00010 -0.00034 0.00011 0.00021 -0.00016 -0.00006 -0.00019 -0.00004 0.00009 0.00024 0.00007 -0.00003 -0.00009 -0.00019 -0.00112 -0.00117 -0.00097 -0.00101 -0.00013 0.00011 -0.00023 0.00001 -0.00004 -0.00004 0.00006 0.00006 0.00124 0.00181 0.00077 0.00133 -0.00056 -0.00109 -0.00046 -0.00099 0.00048 0.00078 0.00053 0.00083 -0.00002 0.00002 -0.00017 -0.00014 0.00012 0.00000 0.00011 -0.00001 -0.00009 0.00003 -0.00012 0.00000 -0.00018 0.00000 0.00016 0.00002 0.00017 0.00016 -0.00005 -0.00016 0.00005 0.00002 -0.00012 0.00000 -0.00004 -0.00003 0.00009 0.00005 -0.00006 -0.00001 -0.00023 -0.00016 -0.00005 -0.00005 0.00008 -0.00018 0.00000 -0.00035 -0.00008 -0.00002 -0.00007 -0.00003 0.00001 0.00001 0.00001 -0.00021 -0.00001 -0.00005 -0.00003 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 0.00017 -0.00002 -0.00009 0.00020 -0.00011 0.00009 0.00000 -0.00010 -0.00003 -0.00005 0.00008 0.00005 0.00001 -0.00006 -0.00005 0.00014 -0.00009 -0.00001 0.00003 -0.00002 0.00006 -0.00002 -0.00004 0.00000 -0.00003 0.00003 -0.00017 0.00020 -0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00006 0.00002 0.00021 -0.00022 -0.00003 -0.00009 0.00000 0.00009 0.00006 -0.00006 0.00000 0.00006 -0.00002 -0.00004 -0.00010 -0.00001 0.00006 0.00018 -0.00009 -0.00004 0.00004 -0.00007 0.00003 -0.00004 0.00002 0.00002 -0.00006 0.00013 -0.00004 -0.00019 0.00001 0.00017 0.00019 -0.00001 -0.00007 0.00003 -0.00015 0.00001 -0.00183 -0.00257 -0.00092 -0.00072 -0.00097 0.00149 0.00063 -0.00048 -0.00062 -0.00059 -0.00035 -0.00068 -0.00009 -0.00042 0.00118 0.00000 0.00092 -0.00026 0.00053 0.00037 0.00039 0.00077 0.00061 0.00063 -0.00018 0.00034 -0.00070 -0.00018 -0.00024 0.00008 0.00027 0.00060 0.00040 0.00068 -0.00012 0.00016 0.00015 0.00043 -0.00041 -0.00012 -0.00135 -0.00058 -0.00081 -0.00004 0.00037 0.00014 0.00004 -0.00019 -0.00003 0.00017 -0.00030 -0.00010 -0.00016 -0.00008 0.00013 0.00020 0.00016 0.00015 -0.00011 -0.00012 -0.00141 -0.00051 -0.00114 -0.00023 -0.00007 0.00015 -0.00027 -0.00005 -0.00003 -0.00006 0.00017 0.00013 0.00103 0.00191 0.00028 0.00116 -0.00009 -0.00093 -0.00007 -0.00091 0.00012 0.00129 -0.00075 0.00042 -0.00004 0.00003 -0.00011 -0.00005 0.00012 0.00001 0.00016 0.00005 -0.00009 0.00002 -0.00015 -0.00004 2.65726 2.81416 2.66735 2.80407 2.38966 2.38444 2.68447 2.67291 2.79730 2.73952 2.74728 2.70711 2.78135 2.72253 2.62874 2.72918 2.70627 2.66169 2.79551 2.71129 2.70319 2.06475 2.69325 2.64644 2.06732 2.89479 2.65228 2.05704 2.64194 2.07180 2.08675 2.07796 2.08694 2.68744 2.07019 2.06963 2.08787 2.08383 2.07894 2.08757 2.07895 2.08959 2.01821 2.00675 2.17377 2.07871 2.03070 2.09803 2.10528 2.07973 2.08753 2.03541 2.16009 2.09536 2.10132 2.08646 2.05816 2.17690 2.04777 2.10572 2.12027 2.05707 2.10864 2.09757 2.07686 2.12628 2.10898 2.04782 2.09920 2.06375 2.11980 2.09327 2.08835 2.10156 2.14431 2.07730 2.06157 2.11615 2.06354 2.10234 2.12716 2.12042 2.03560 2.12005 2.07291 2.09017 2.11286 2.06998 2.10030 1.93153 1.87192 1.93222 1.90848 1.91176 1.90734 2.10752 2.08404 2.09161 2.08001 2.10282 2.10029 1.91037 1.92933 1.83320 1.93007 1.92308 1.93553 1.93787 1.83674 1.91776 1.92969 1.92212 1.91807 -2.08029 1.09248 1.11925 -1.01084 -3.09955 1.18245 -2.01040 -1.03936 -3.12771 1.09133 -0.00112 3.13095 3.14125 -0.00987 3.13845 -0.00493 -0.00390 3.13590 -1.05341 -3.13393 1.06973 2.08889 0.00838 -2.07115 0.04030 -3.08283 -3.12005 0.04000 3.13281 0.00067 0.00970 -3.12244 0.02376 -3.13499 -3.13639 -0.01196 -0.05243 3.05980 3.06932 -0.10164 3.07352 -0.10028 -0.04877 3.06062 3.12199 -0.00351 -0.02908 3.12860 0.02542 -3.13262 -3.08900 0.03614 3.14120 -0.01099 -0.02960 3.10140 -0.02962 3.11006 3.12852 -0.01498 -3.13444 0.00582 -0.00954 3.13072 0.01573 -3.14141 -3.10960 0.01644 -0.01709 3.13441 3.10835 -0.02334 0.01413 -3.07507 -3.09589 0.09810 -3.12112 -0.03037 0.02240 3.11315 -0.00049 -3.14030 -3.14080 0.00258 0.00340 3.13907 -3.12749 0.00817 -0.00997 -3.13946 3.12155 -0.00794 0.01699 -3.13669 -3.11866 0.01086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000038 0.007006 0.001278 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.294290e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 15 18 18 19 19 20 20 20 21 21 22 23 23 23 24 24 24 13 23 16 24 15 17 8 17 20 7 8 10 9 13 12 11 18 14 15 12 19 25 16 16 26 17 21 27 22 28 29 30 31 22 32 33 34 35 36 37 38 39 1.4063 1.4892 1.4114 1.4838 1.2645 1.2617 1.4206 1.4145 1.4802 1.4497 1.4539 1.4325 1.4718 1.4407 1.391 1.4442 1.4321 1.4085 1.4794 1.4348 1.4305 1.0926 1.4252 1.4005 1.094 1.532 1.4036 1.0885 1.3981 1.0964 1.1043 1.0996 1.1044 1.4222 1.0955 1.0952 1.1049 1.1027 1.1002 1.1047 1.1002 1.1058 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 13 16 8 8 17 7 7 8 6 6 9 5 5 6 7 7 11 6 6 14 9 9 12 8 8 11 1 1 7 10 10 16 3 3 10 2 2 13 4 4 5 9 9 21 11 11 22 5 5 5 29 29 30 18 18 22 19 19 21 1 1 1 34 34 35 2 2 2 37 37 38 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 17 20 20 8 10 10 9 13 13 6 12 12 11 18 18 14 15 15 12 19 19 11 25 25 7 16 16 16 26 26 10 17 17 13 14 14 5 15 15 21 27 27 22 28 28 29 30 31 30 31 31 22 32 32 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 115.6256 114.979 124.5534 119.0895 116.3571 120.203 120.6234 119.1655 119.6085 116.6234 123.7595 120.0525 120.3964 119.549 117.9263 124.7191 117.334 120.6495 121.481 117.8623 120.813 120.1831 118.9972 121.8268 120.8372 117.3297 120.2852 118.2327 121.4561 119.9342 119.6554 120.4103 122.8578 119.0239 118.1181 121.2344 118.245 120.457 121.8825 121.4915 116.626 121.4665 118.7727 119.758 121.0547 118.6021 120.3407 110.6743 107.2535 110.7043 109.3373 109.5407 109.2847 120.7497 119.4106 119.8388 119.1778 120.4818 120.3367 109.4601 110.5353 105.0368 110.5958 110.1837 110.8876 111.021 105.2381 109.8834 110.5609 110.1377 109.8966 -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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 13 13 13 24 24 16 16 16 17 17 20 20 8 8 20 20 8 8 8 17 17 17 8 8 10 10 7 7 10 10 7 7 8 8 6 6 13 13 6 6 9 9 5 5 6 6 7 7 18 18 7 7 11 11 6 6 15 15 6 6 14 14 9 9 19 19 9 9 12 12 1 1 7 7 10 10 26 26 3 3 10 10 9 9 27 27 11 11 28 28 18 18 32 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 13 13 23 23 23 16 16 24 24 24 8 8 8 8 17 17 17 17 20 20 20 20 20 20 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 11 11 11 11 18 18 18 18 14 14 14 14 15 15 15 15 12 12 12 12 19 19 19 19 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 7 16 34 35 36 13 14 37 38 39 6 12 6 12 4 15 4 15 29 30 31 29 30 31 9 13 9 13 5 12 5 12 14 15 14 15 11 18 11 18 1 16 1 16 11 25 11 25 12 19 12 19 21 27 21 27 16 26 16 26 3 17 3 17 8 25 8 25 22 28 22 28 2 14 2 14 2 13 2 13 4 5 4 5 22 32 22 32 21 33 21 33 19 33 19 -119.0874 62.7417 64.1811 -57.8756 -177.5358 67.664 -115.224 -59.5234 -179.169 62.5623 -0.0437 179.4289 179.9858 -0.5416 179.7527 -0.2823 -0.2761 179.6889 -60.3864 -179.5821 61.2687 119.6407 0.445 -118.7042 2.3193 -176.6528 -178.7253 2.3026 179.5107 0.0335 0.5401 -178.937 1.3386 -179.6603 -179.6953 -0.6942 -3.0125 175.2888 175.8822 -5.8166 176.1769 -5.7123 -2.7482 175.3627 178.8559 -0.209 -1.6688 179.2663 1.4585 -179.4956 -176.9697 2.0762 179.9864 -0.6246 -1.7032 177.6858 -1.7063 178.1852 179.2572 -0.8512 -179.509 0.3625 -0.481 179.3905 0.9053 -179.9985 -178.1518 0.9445 -0.9775 179.5919 178.0857 -1.3449 0.7509 -176.2976 -177.3975 5.5539 -178.8218 -1.6865 1.2874 178.4228 -0.035 -180.0001 -179.9115 0.1233 0.1971 179.854 -179.186 0.4709 -0.5779 -179.8785 178.8428 -0.4578 0.9782 -179.7202 -178.6772 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2075999999998 AuxInfo=1/0/N:20,24,23,22,21,19,18,12,14,11,9,10,8,16,6,7,15,13,17,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:39OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s6;s9;s8s11;s1s7;s10;s3s10;s2s13s14;s4s5s15;s9;s11;s5;s18;s19s21;s1;s2;s12;s14;s18;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.847058 0.000000 6.388059 5.034422 0.000000 7.720956 7.188747 2.789979 0.000000 6.158034 6.431184 3.595578 2.278191 0.000000 3.697887 4.192408 3.633414 4.139387 2.488322 0.000000 2.424354 3.755604 4.827550 5.555889 3.780374 1.420449 0.000000 4.908567 5.651480 4.119649 3.596932 1.427007 1.462641 2.488754 0.000000 2.896179 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1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 O 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13226 0.85945 0.93463 0.91670 1.06841 1.27311 1.11405 0.28135 0.40342 0.33757 1.13229 0.85943 0.93849 0.91194 1.29031 1.02083 1.13751 0.40928 0.22820 0.36036 1.13246 0.85917 0.97777 0.84169 1.21504 1.22618 0.95848 0.28058 0.31523 0.32022 1.13244 0.85921 0.97345 0.83941 1.10129 1.29547 1.01270 0.21831 0.40182 0.35287 1.15922 0.83097 0.82240 0.73590 0.96470 0.96196 1.14697 0.07384 0.09744 0.43167 1.17425 0.81367 0.74387 0.51040 0.92821 0.90710 0.80247 -0.17387 -0.07680 0.21631 1.17427 0.81366 0.74634 0.48870 0.92579 0.91029 0.79388 -0.18545 -0.07932 0.22777 1.17431 0.81378 0.75653 0.33491 0.83423 0.94160 0.81925 -0.02849 -0.11376 0.19785 1.17427 0.81371 0.74834 0.46739 0.92523 0.91274 0.79474 -0.05609 -0.10466 0.21395 1.17426 0.81371 0.74820 0.44625 0.91053 0.93240 0.80423 -0.18171 -0.17255 0.24152 1.17430 0.81372 0.75274 0.45151 0.92369 0.93092 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1.17434 0.81427 0.74918 0.69077 0.91285 0.92289 0.81259 0.16306 0.17203 0.12184 0.51780 0.21592 0.50418 0.19501 0.50705 0.18035 0.52054 0.22558 0.51144 0.25084 0.49806 0.21056 0.51091 0.24795 0.51933 0.24617 0.51925 0.24557 0.51672 0.24644 0.51062 0.21630 0.51653 0.25243 0.51456 0.23469 0.51584 0.24997 0.51733 0.24991 -7.4615 0.6057 0.2344 7.4897 -161.6757 -112.3025 -138.0734 11.2484 -1.7037 1.6119 -24.3252 25.0480 -0.7229 11.2484 -1.7037 1.6119 -232.4899 10.5146 18.2518 -27.6077 1.1071 10.7976 9.8678 -17.3522 -13.2439 4.7413 -5895.2152 -4012.1900 -305.4960 -164.9831 -16.3995 24.4610 118.9386 -39.7391 33.4921 -1490.6846 -931.6987 -810.9265 -54.0776 -4.8329 -4.1662 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 0 306.2075999999998 AuxInfo=1/0/N:20,24,23,22,21,19,18,12,14,11,9,10,8,16,6,7,15,13,17,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:39OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s6;s9;s8s11;s1s7;s10;s3s10;s2s13s14;s4s5s15;s9;s11;s5;s18;s19s21;s1;s2;s12;s14;s18;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.822502 0.000000 6.447612 5.072607 0.000000 7.856118 7.322493 2.804764 0.000000 6.230087 6.497707 3.652835 2.340530 0.000000 3.759269 4.249115 3.702013 4.214029 2.490058 0.000000 2.469149 3.793638 4.914675 5.663084 3.813292 1.449682 0.000000 4.980730 5.702046 4.177847 3.654635 1.420584 1.453863 2.517113 0.000000 2.968406 5.037995 6.210513 6.489395 4.329331 2.525136 1.471845 2.908811 0.000000 4.230581 3.708198 2.411954 3.743054 2.863514 1.432546 2.503899 2.489151 3.841845 0.000000 4.403963 6.280690 6.451493 6.089628 3.767126 2.865275 2.498605 2.469564 1.444190 4.297567 0.000000 5.209065 6.533037 5.568734 4.780052 2.439812 2.458326 2.869473 1.391018 2.503461 3.756369 1.434833 0.000000 1.406260 2.471691 5.082282 6.466475 4.948476 2.459500 1.440718 3.802491 2.568807 2.826024 3.848034 4.306053 0.000000 3.717468 2.413402 2.829689 4.909241 4.271826 2.468465 2.889403 3.785650 4.360392 1.408508 5.175142 4.926050 2.452765 0.000000 5.707969 4.885637 1.264462 2.441009 2.508082 2.540563 3.867904 2.913701 5.065518 1.479440 5.208956 4.304655 4.304633 2.473936 0.000000 2.429978 1.411413 4.229739 6.153321 5.129338 2.837964 2.499943 4.291282 3.867159 2.431893 4.996318 5.143876 1.425161 1.400529 3.767173 0.000000 6.611553 6.256917 2.413666 1.261706 1.414524 2.952428 4.401673 2.509653 5.265419 2.583082 4.978135 3.762678 5.229716 3.862574 1.532041 5.014891 0.000000 2.795759 5.408529 7.478940 7.914926 5.756116 3.867058 2.572629 4.336482 1.432130 5.072314 2.456845 3.783583 3.090556 5.325850 6.391017 4.508977 6.684623 0.000000 5.341325 7.523868 7.845990 7.246089 4.907119 4.295124 3.817618 3.756108 2.491852 5.727048 1.430494 2.468815 5.055694 6.584712 6.592854 6.306665 6.219839 2.821585 0.000000 7.480202 7.958320 4.871324 2.749960 1.480240 3.839230 5.017658 2.500767 5.208396 4.343703 4.278650 2.845635 6.275212 5.752059 3.856973 6.576458 2.459912 6.576518 5.085914 0.000000 4.113495 6.798259 8.681995 8.805969 6.532122 4.995502 3.848632 5.153595 2.473769 6.303895 2.829472 4.263340 4.492063 6.681032 7.533663 5.910377 7.625668 1.403567 2.432334 7.102194 0.000000 5.237343 7.753396 8.853031 8.520344 6.183173 5.179159 4.348581 4.929452 2.878320 6.590125 2.462594 3.757779 5.323142 7.233348 7.630434 6.696395 7.434622 2.456433 1.398094 6.465630 1.422244 0.000000 1.489191 2.989781 7.042408 8.627650 7.130704 4.718036 3.561724 5.946731 4.054238 5.012433 5.422271 6.206825 2.450853 4.326451 6.428784 3.042696 7.418251 3.787646 6.292798 8.393641 4.954758 6.109022 0.000000 3.086154 1.483838 6.052052 8.256092 7.356441 5.068558 4.438638 6.489111 5.495459 4.673246 6.805374 7.204570 3.124123 3.469883 5.859704 2.441855 7.185112 5.623223 7.945038 8.786305 6.947313 8.016866 3.492551 0.000000 6.275080 7.608599 6.192493 4.904784 2.685296 3.459996 3.961522 2.164950 3.471442 4.650229 2.166145 1.092648 5.398291 5.904084 4.952119 6.211918 4.099225 4.622209 2.644913 2.474119 4.845728 4.040525 7.249515 8.281985 0.000000 4.597170 2.639434 2.494926 5.038481 4.895675 3.456531 3.983251 4.656913 5.453944 2.169212 6.236880 5.887621 3.446922 1.093978 2.665305 2.170111 4.189025 6.400086 7.654675 6.354661 7.764525 8.325781 5.044605 3.672693 6.814110 0.000000 2.034267 4.803126 7.629427 8.425580 6.403231 4.237788 2.806075 4.996522 2.176393 5.233187 3.444261 4.669482 2.776755 5.193346 6.651973 4.146627 7.169862 1.088549 3.909923 7.370749 2.161389 3.439671 2.995130 4.875898 5.587677 6.210731 0.000000 6.389448 8.449569 8.233366 7.253665 4.969064 4.896304 4.677110 4.056303 3.475398 6.298514 2.179434 2.667112 5.998883 7.301082 6.968928 7.175667 6.359327 3.917817 1.096363 4.821223 3.432828 2.169161 7.327156 8.917040 2.372236 8.338640 5.006121 0.000000 7.672467 8.341243 5.541765 3.505699 2.136510 4.182366 5.216245 2.810407 5.216107 4.844234 4.168432 2.826361 6.536910 6.227750 4.499997 6.950011 3.195253 6.503322 4.801466 1.104256 6.900936 6.169381 8.722772 9.012595 2.275125 6.887171 7.350703 4.439605 0.000000 8.311417 8.492877 4.764990 2.190517 2.089446 4.579470 5.876001 3.389126 6.215014 4.792366 5.357080 3.922528 7.037771 6.170637 3.972773 7.158134 2.444083 7.607127 6.184905 1.099605 8.183771 7.564975 9.187902 9.358361 3.565144 6.611563 8.356467 5.893095 1.797959 0.000000 7.637052 8.334761 5.533345 3.498742 2.136965 4.187247 5.219918 2.817046 5.237067 4.840691 4.186606 2.831494 6.519351 6.226952 4.493313 6.947005 3.189796 6.548040 4.830692 1.104361 6.954117 6.213650 8.433337 9.245489 2.271373 6.890099 7.403581 4.462272 1.804101 1.797459 0.000000 4.497029 7.284311 9.627067 9.872863 7.614042 5.975359 4.732701 6.225966 3.459131 7.226685 3.924866 5.358518 5.149222 7.468926 8.513146 6.559768 8.679529 2.163393 3.424802 8.196166 1.095505 2.184808 5.192912 7.293881 5.921545 8.531832 2.481850 4.339785 7.975270 9.278114 8.039295 0.000000 6.230859 8.811821 9.895693 9.414707 7.075645 6.243346 5.443733 5.892529 3.973511 7.662647 3.456969 4.637138 6.398409 8.327859 8.661077 7.781373 8.377198 3.446945 2.169715 7.199118 2.189933 1.095226 7.039093 9.030491 4.728775 9.420006 4.341354 2.507494 6.829354 8.292187 6.876984 2.520528 0.000000 2.129489 3.677980 7.060928 8.428065 6.872872 4.618760 3.540725 5.703448 3.902309 5.025167 5.125965 5.883558 2.760596 4.550683 6.377775 3.467171 7.237219 3.732299 5.946628 8.055949 4.799030 5.818619 1.104866 4.442561 6.869439 5.317541 3.172411 6.927306 8.459267 8.863328 7.962050 5.109503 6.724985 0.000000 2.141462 2.290656 6.705086 8.590560 7.357109 4.968627 4.033173 6.307401 4.819227 4.943900 6.169956 6.779631 2.729989 4.005565 6.278823 2.763239 7.435168 4.747881 7.169249 8.706568 5.985357 7.100885 1.102747 2.954181 7.844173 4.517996 3.975399 8.176642 9.110566 9.404516 8.815136 6.264220 8.065449 1.814931 0.000000 2.068366 3.767687 8.094494 9.661059 8.079290 5.652503 4.383014 6.832755 4.625488 6.031669 6.007279 6.953465 3.332591 5.334905 7.471137 3.993054 8.436509 4.021590 6.698823 9.300313 5.003813 6.287668 1.100158 3.920723 7.972750 6.034474 3.072609 7.767258 9.558367 10.139196 9.320729 5.005211 7.120676 1.808277 1.814248 0.000000 2.445417 2.144349 6.682153 8.637830 7.457171 5.061793 4.161671 6.428457 4.972592 4.978785 6.344546 6.942933 2.880373 3.969621 6.299302 2.737372 7.493005 4.863909 7.355322 8.826680 6.116492 7.271081 3.026853 1.104733 8.018964 4.417391 4.023343 8.373324 8.966156 9.505212 9.229561 6.363681 8.239383 4.061155 2.808602 3.251741 0.000000 3.869817 2.066454 6.764034 9.129661 8.350709 6.079297 5.450943 7.517047 6.491592 5.593048 7.831972 8.251231 4.077891 4.294752 6.709268 3.330406 8.100162 6.528108 8.950805 9.798414 7.825205 8.958808 3.926541 1.100154 9.333882 4.306418 5.698315 9.941602 10.066139 10.337633 10.241943 8.085004 9.953117 4.904054 3.197128 4.203423 1.812308 0.000000 3.774211 2.130875 5.715859 7.913603 7.165789 5.063003 4.642443 6.417962 5.746072 4.556833 6.945589 7.211536 3.534313 3.427405 5.597135 2.742949 6.908967 6.011569 8.121049 8.577950 7.322933 8.294893 4.443194 1.105783 8.251930 3.513443 5.377609 9.035836 8.739515 9.084611 9.156237 7.736773 9.314424 5.343164 3.978843 4.910677 1.812271 1.805859 0.000000 0.2859174 0.2340321 0.1326620 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= 262 262 263 263 263 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 79155 LenC2= 13289 LenP2D= 42484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.04D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 262 262 262 262 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1086.89265300638 -1086.98440404365 -0.091751037266 -1087.10440699592 -0.120002952271 -1086.49040886583 0.613998130084 -1087.22257714748 -0.732168281641 -1087.26886521676 -0.046288069282 -1087.27171752862 -0.002852311859 -1087.27180800927 -0.000090480654 -1087.27189933936 -0.000091330092 -1087.27190345866 -0.000004119303 -1087.27172592345 0.000177535212 -1087.27172586706 0.000000056389 -1087.27172627935 -0.000000412290 -1087.27172641690 -0.000000137542 -1087.27172645278 -0.000000035886 -1087.27172645554 -0.000000002759 -1087.27172645577 -0.000000000229 -1087.27172645578 -0.000000000009 -1087.27172645582 -0.000000000038 -1087.27172646 19 1.083268608795e+03 -6.555439105090e+03 2.375508909960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93558438e+00 2.38290591e-01 9.22100375e-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 8 8 8 8 7 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 1 1 1 -0.000047624 -0.005646957 -0.006133182 0.000459199 -0.003766729 0.007681233 0.061673888 -0.056542674 -0.014809983 0.071057960 0.014902102 0.008816979 -0.009809218 0.007010877 0.000940075 0.007974070 0.013691737 0.001456705 -0.005996189 -0.001901366 -0.002446087 0.020213806 -0.014328823 -0.001085895 -0.004553231 -0.012396235 0.001566922 0.012091966 0.008208163 -0.000211004 0.010775015 0.012239541 0.000290352 -0.015210941 0.010219310 0.000386710 0.001158326 0.011578077 -0.008118513 -0.007983443 -0.010019818 0.000258932 -0.057366777 0.057107314 0.014420354 0.021566824 0.001370298 0.006155278 -0.057226093 -0.013753444 -0.007640143 -0.004825597 -0.016419776 -0.001136248 0.009308523 0.003372308 0.000667145 0.006713596 -0.000063358 -0.000119742 -0.009851232 0.008292384 -0.001308528 -0.013450511 0.004068893 -0.000440713 -0.010224990 -0.005028760 -0.001188057 -0.002465903 -0.011165598 0.004898859 0.001978631 0.001406935 0.000177262 -0.000609531 0.002039757 0.000242687 0.003057033 0.006520471 0.000122056 0.002021201 0.004446783 -0.000117296 -0.002295887 0.000322127 -0.000911698 -0.006670488 -0.006211874 -0.001151567 -0.002630009 -0.000176868 0.000597028 -0.004032508 -0.001799767 -0.000681021 -0.002384728 0.003857222 -0.000218557 -0.000899980 0.002015333 0.007512179 0.000959418 -0.003248946 0.002711874 -0.004310682 -0.004281102 0.007326457 -0.005606071 0.000392874 -0.003863190 -0.004415056 -0.005147779 -0.006696683 0.001857233 -0.001162631 -0.007950979 0.071057960 0.015360959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1087.29027603187 -1087.29031484407 -0.000038812206 -1087.29031432782 0.000000516255 -1087.29031496185 -0.000000634036 -1087.29031520555 -0.000000243696 -1087.29031523669 -0.000000031144 -1087.29031523926 -0.000000002562 -1087.29031523940 -0.000000000149 -1087.29031523940 0.000000000000 -1087.29031523942 -0.000000000016 -1087.29031524 10 1.082118814104e+03 -6.511080789098e+03 2.354020040367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808290 -18.797895 -18.759366 -18.748872 -14.067702 -10.010609 -9.994961 -9.992951 -9.981933 -9.975182 -9.959554 -9.954419 -9.951415 -9.949398 -9.937267 -9.936939 -9.936380 -9.934720 -9.927444 -9.926003 -9.919562 -9.918850 -9.916778 -9.910970 -0.990286 -0.972778 -0.964431 -0.944840 -0.890194 -0.819211 -0.792735 -0.751186 -0.731506 -0.717394 -0.685548 -0.680568 -0.671832 -0.656075 -0.633850 -0.610293 -0.587786 -0.583346 -0.567200 -0.547326 -0.518085 -0.503394 -0.490116 -0.481692 -0.465096 -0.458583 -0.446279 -0.437182 -0.431665 -0.423273 -0.422679 -0.417103 -0.410042 -0.399010 -0.396244 -0.391254 -0.386957 -0.384854 -0.382600 -0.370905 -0.369748 -0.363554 -0.351324 -0.344676 -0.341266 -0.330316 -0.326818 -0.321049 -0.318168 -0.310488 -0.291474 -0.271301 -0.266491 -0.257613 -0.235765 -0.227130 -0.226788 -0.219683 -0.203936 -0.196993 -0.128224 -0.082084 -0.061918 -0.050709 -0.027914 0.006670 0.017003 0.036940 0.038604 0.063603 0.081762 0.085298 0.092873 0.097784 0.100159 0.107075 0.114923 0.120812 0.124916 0.131978 0.137875 0.145350 0.148128 0.152412 0.152941 0.158480 0.161059 0.162356 0.173579 0.182097 0.185176 0.189427 0.196965 0.203649 0.205047 0.209742 0.214651 0.217128 0.225006 0.227824 0.232036 0.244689 0.245895 0.251872 0.254753 0.258619 0.265583 0.271651 0.279669 0.283445 0.292260 0.293579 0.302934 0.305027 0.309381 0.312634 0.318032 0.322450 0.331957 0.339139 0.339748 0.347789 0.353046 0.353957 0.357419 0.359540 0.366504 0.371346 0.378822 0.387977 0.392458 0.401930 0.411715 0.412747 0.415868 0.424717 0.432590 0.435543 0.440792 0.446207 0.461438 0.476867 0.480234 0.492114 0.497852 0.502497 0.512959 0.513524 0.521875 0.525046 0.549356 0.557148 0.569763 0.572294 0.580382 0.588160 0.598479 0.619321 0.637670 0.642508 0.647891 0.670088 0.680652 0.696671 0.699148 0.731256 0.735217 0.742824 0.759994 0.778955 0.785217 0.804473 0.826375 0.832503 0.852666 0.860608 0.867903 0.874472 0.884112 0.895719 0.911880 0.923480 0.928139 0.938222 0.958600 0.970127 0.975727 0.996429 1.007702 1.009751 1.024025 1.047969 1.056636 1.063266 1.070667 1.075569 1.089481 1.100814 1.105923 1.117337 1.133039 1.141985 1.152695 1.161012 1.176133 1.180303 1.187959 1.197556 1.211155 1.221457 1.258605 1.271944 1.291960 1.365655 1.388362 1.414420 1.478175 1.526786 1.687143 1.723414 1.732624 1.760576 22.230540 22.444853 22.488156 22.501027 22.513163 22.519936 22.549251 22.564848 22.583628 22.598244 22.626368 22.644129 22.678553 22.698967 22.715369 22.752180 22.771213 22.783467 22.800723 31.510660 41.535173 41.544723 41.556144 41.565757 29.117125 29.117407 29.116846 29.116973 22.045456 15.954969 15.953734 15.954711 15.954346 15.953828 15.958402 15.958521 15.953515 15.952361 15.956521 15.953667 15.951424 15.952776 15.952064 15.951855 15.954940 15.954188 15.955303 15.953453 2.431650 2.403601 2.619280 2.649213 2.089808 1.581209 1.539473 1.618368 1.678459 1.630674 1.719146 1.670882 1.601849 1.646255 1.665614 1.736160 1.604893 1.648983 1.583546 1.565481 1.595695 1.487693 1.652533 1.481913 1.389382 1.563441 1.405137 1.124498 1.215983 1.475388 1.547763 1.328569 1.563669 1.335316 1.366675 1.316595 1.362276 1.335449 1.418840 1.498220 1.365280 1.695802 1.840748 1.525701 1.467939 1.695632 1.402547 1.507941 1.596778 1.641619 1.782427 1.357702 1.974677 1.488081 2.149156 2.373369 1.995283 1.414854 2.369980 1.619932 1.876332 1.480704 1.799988 1.651419 1.601938 2.050910 1.803585 1.994753 1.984264 1.535279 1.423422 1.599080 1.625293 1.374420 1.385218 1.447643 1.288504 1.285657 1.373634 1.299660 1.698872 1.620510 1.690485 1.327979 1.660668 1.336740 1.061348 1.501757 2.185542 1.614283 1.942450 1.663244 1.701506 1.355560 1.729776 1.278721 1.420912 1.408648 1.215057 2.096207 1.343624 1.471540 1.402668 1.516821 1.555603 1.598679 1.584883 1.508928 1.843375 1.784573 1.782197 1.797752 1.624126 1.601706 1.928094 2.074362 1.918314 1.747815 2.035508 1.814307 1.927038 1.502706 1.825628 1.904930 1.561310 2.193973 1.551185 2.403897 1.657924 1.737952 1.909699 1.993441 1.999595 2.200851 1.787795 2.286977 1.758564 1.975264 1.789377 1.973654 2.557050 1.904784 2.368295 2.113858 2.103517 1.919067 2.217321 2.490408 2.078335 1.883704 1.754820 2.340362 2.357348 2.526927 2.226688 3.042015 2.393242 2.271369 3.358736 2.444808 2.098889 2.442484 2.524552 2.988027 2.199305 2.395870 2.397526 2.598453 2.358799 2.456100 2.280155 2.421229 2.608242 2.797634 2.776247 2.610413 2.821549 3.002251 2.725563 2.630138 2.555359 2.600788 2.705173 2.692252 2.661983 2.749952 2.721893 2.922398 2.787380 2.894675 2.848724 2.742700 2.740325 2.746008 2.904927 2.567249 2.790268 2.870918 2.718022 2.843922 2.730654 2.882722 2.728196 2.851068 3.042855 2.803527 2.782086 2.865134 2.989355 3.021880 3.097334 3.129720 2.944891 2.963215 2.929524 3.101506 3.037246 3.908692 5.194317 5.276488 5.299886 5.388577 57.412309 57.408381 57.411378 57.391660 57.402079 57.402578 57.396140 57.400797 57.399115 57.409763 57.410581 57.401705 57.403126 57.405445 57.401538 57.397846 57.393861 57.389422 57.377648 80.071540 105.841970 105.842673 105.840714 105.842113 1.082118814104D+03 PT5077.400S 2017-10-24T18:17:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N 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 H H H -0.320958 -0.288628 -0.126833 -0.186981 -0.225072 0.154385 0.184065 0.269785 0.110381 0.283159 0.538855 -0.747550 0.037382 -0.600675 -0.078223 0.235001 0.028583 -0.343549 -0.487796 -0.665684 -0.276919 -0.251577 -0.539473 -0.533831 0.266279 0.300811 0.312593 0.253882 0.237721 0.291380 0.241141 0.234498 0.235176 0.236843 0.273083 0.231044 0.250749 0.234196 0.232759 0.00000 -10.01061 -9.99496 -9.99295 -9.98193 -9.97518 -9.95955 -9.95442 -9.95142 -9.94940 -9.93727 -9.93694 -9.93638 -9.93472 -9.92744 -9.92600 -9.91956 -9.91885 -9.91678 -9.91097 -0.99029 -0.97278 -0.96443 -0.94484 -0.89019 -0.81921 -0.79274 -0.75119 -0.73151 -0.71739 -0.68555 -0.68057 -0.67183 -0.65607 -0.63385 -0.61029 -0.58779 -0.58335 -0.56720 -0.54733 -0.51808 -0.50339 -0.49012 -0.48169 -0.46510 -0.45858 -0.44628 -0.43718 -0.43166 -0.42327 -0.42268 -0.41710 -0.41004 -0.39901 -0.39624 -0.39125 -0.38696 -0.38485 -0.38260 -0.37090 -0.36975 -0.36355 -0.35132 -0.34468 -0.34127 -0.33032 -0.32682 -0.32105 -0.31817 -0.31049 -0.29147 -0.27130 -0.26649 -0.25761 -0.23576 -0.22713 -0.22679 -0.21968 -0.20394 -0.19699 -0.12822 -0.08208 -0.06192 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6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13230 0.85944 0.93622 0.92199 1.06621 1.26260 1.10453 0.29036 0.39842 0.34799 1.13233 0.85942 0.93989 0.91887 1.29923 1.01821 1.10932 0.42567 0.24841 0.34885 1.13257 0.85909 0.98136 0.86691 1.19666 1.21076 0.94604 0.30683 0.33329 0.33857 1.13254 0.85913 0.97752 0.86320 1.06146 1.29912 1.00735 0.23294 0.41501 0.36844 1.15922 0.83098 0.82277 0.73250 0.96434 0.96801 1.14164 0.07257 0.09641 0.42973 1.17428 0.81370 0.74258 0.52885 0.91695 0.90616 0.79844 -0.18589 -0.08987 0.21721 1.17432 0.81371 0.74390 0.51954 0.91125 0.90148 0.79308 -0.20077 -0.09559 0.23068 1.17431 0.81380 0.75518 0.34879 0.83215 0.94130 0.81862 -0.01716 -0.10885 0.20157 1.17433 0.81375 0.74655 0.50025 0.91823 0.89987 0.78718 -0.06629 -0.11954 0.21757 1.17429 0.81375 0.74724 0.46575 0.90526 0.92386 0.80055 -0.19536 -0.15137 0.24716 1.17433 0.81374 0.75178 0.46872 0.92072 0.92156 0.77013 -0.14501 -0.40726 0.20439 1.17428 0.81386 0.74330 0.61291 0.91724 0.94077 0.78350 0.25371 0.22124 0.27281 1.17442 0.81371 0.76217 0.40683 0.77599 0.93200 0.82035 0.05939 0.01978 0.21169 1.17435 0.81388 0.75091 0.61327 0.93913 0.94692 0.73710 0.20718 0.21213 0.20059 1.17453 0.81369 0.78149 0.41391 0.90307 0.88898 0.70539 0.06354 0.12406 0.18366 1.17438 0.81382 0.76147 0.35667 0.94866 0.77124 0.83053 -0.08195 -0.03311 0.21847 1.17451 0.81385 0.78752 0.29211 0.84501 0.89744 0.75102 0.06378 0.16772 0.17251 1.17437 0.81393 0.75393 0.57011 0.90354 0.97394 0.73816 0.02414 0.17768 0.23076 1.17436 0.81398 0.75108 0.56770 0.92550 0.92969 0.76363 0.12440 0.17658 0.25238 1.17421 0.81433 0.73245 0.72222 0.98803 0.75930 0.95175 0.23825 0.08209 0.19700 1.17440 0.81409 0.75362 0.53842 0.94020 0.91288 0.75298 0.15551 -0.03402 0.24904 1.17441 0.81411 0.75391 0.54478 0.93051 0.92843 0.74792 0.05553 0.06427 0.23912 1.17438 0.81429 0.74789 0.70246 0.95723 0.90777 0.75802 0.19423 0.16962 0.10334 1.17438 0.81431 0.74725 0.69703 0.92087 0.93146 0.77278 0.17291 0.18404 0.10932 0.51682 0.21758 0.50387 0.19038 0.51049 0.17998 0.51724 0.23181 0.51023 0.25031 0.50142 0.20549 0.51029 0.25092 0.51584 0.25336 0.51585 0.25034 0.51192 0.25336 0.50741 0.21992 0.51366 0.25324 0.51012 0.24108 0.51346 0.25055 0.51222 0.25723 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 O O O O N 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 H H H -0.320075 -0.300189 -0.172065 -0.216708 -0.218153 0.177595 0.208413 0.240288 0.128096 0.268862 0.526901 -0.733628 0.023665 -0.595452 -0.052322 0.239804 0.034532 -0.360560 -0.479292 -0.659647 -0.257130 -0.252993 -0.529222 -0.524338 0.265603 0.305746 0.309534 0.250945 0.239466 0.293093 0.238788 0.230799 0.233814 0.234714 0.272675 0.233093 0.248800 0.235997 0.230552 0.00000 -3.24085510e+00 3.78337901e-01 -1.40543522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2374 0.9616 -0.3572 8.3011 -164.6952 -112.1664 -137.4979 11.2100 -3.9614 2.5798 -26.5753 25.9534 0.6219 11.2100 -3.9614 2.5798 -260.1727 13.5956 5.0172 -34.5151 2.1398 -1.4905 9.3359 -21.9704 -23.8320 10.5278 -6085.1290 -4103.0893 -315.1346 -167.9527 -83.7064 30.4094 151.2378 -64.1345 50.0864 -1526.2494 -945.8119 -815.3624 -30.4836 -21.4142 4.7806 0 -1087.2903152 4.971E-9 6.204E-5 -19.7581212,19.2957531,0.4623681,8.3343594,-2.9452239,1.918005 C01 [X(C19H15N1O4)] -3.2408551 0.3783379 -0.1405435 @ 0.000097626 0.000050043 0.000117443 0.000034429 -0.000070716 0.000008463 0.000128182 -0.000106135 0.000041736 0.000139058 0.000064990 0.000063243 0.000029551 -0.000025134 0.000026891 -0.000024397 0.000047511 0.000008111 -0.000029814 -0.000019143 -0.000043321 0.000067172 -0.000096261 0.000012714 -0.000029873 -0.000062183 -0.000010677 0.000092782 -0.000013988 0.000010998 0.000066443 0.000050552 -0.000002418 -0.000111078 0.000030679 0.000003944 -0.000040310 -0.000012690 -0.000031605 -0.000073104 -0.000020369 0.000040024 -0.000195027 0.000233533 -0.000096739 0.000033440 0.000097102 -0.000056827 -0.000279791 -0.000174557 -0.000098479 -0.000035138 0.000120573 0.000008654 -0.000037321 -0.000039413 0.000005847 0.000047356 0.000026099 -0.000012730 0.000082180 0.000078103 0.000011719 0.000003276 -0.000079139 0.000006724 -0.000001621 -0.000050411 -0.000031537 -0.000031367 -0.000003011 -0.000027042 0.000001796 -0.000026883 -0.000001337 0.000003735 0.000003256 0.000002733 0.000002079 0.000030193 -0.000000390 -0.000014432 -0.000019310 0.000007806 -0.000024409 -0.000005956 0.000002301 0.000011424 -0.000003303 0.000009070 0.000002585 0.000005027 -0.000004958 0.000013543 -0.000004147 0.000012533 0.000020041 -0.000020136 0.000007787 0.000013244 -0.000024450 -0.000021330 -0.000017990 0.000032941 0.000019800 0.000025835 0.000012092 0.000007505 0.000049156 -0.000032328 -0.000018496 0.000007650 0.000019309 -0.000004884 -0.000026912 0.000007657 0.000026725 306.2075999999998 AuxInfo=1/0/N:20,24,23,22,21,19,18,12,14,11,9,10,8,16,6,7,15,13,17,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:39OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s6;s9;s8s11;s1s7;s10;s3s10;s2s13s14;s4s5s15;s9;s11;s5;s18;s19s21;s1;s2;s12;s14;s18;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000189151 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:20,24,23,22,21,19,18,12,14,11,9,10,8,16,6,7,15,13,17,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:39OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s6;s9;s8s11;s1s7;s10;s3s10;s2s13s14;s4s5s15;s9;s11;s5;s18;s19s21;s1;s2;s12;s14;s18;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24500.inp" -scrdir="/scratch/" chk=000189151-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 000189151 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 16 16 16 16 14 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 1 1 1 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 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 2 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 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 (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| 0.000295 0.000081 0.039177 0.008111 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.171412e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1987.6516060650 270 636 270 84 84 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 39 39 39 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 0 306.2075999999998 AuxInfo=1/0/N:20,24,23,22,21,19,18,12,14,11,9,10,8,16,6,7,15,13,17,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:39OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s6;s9;s8s11;s1s7;s10;s3s10;s2s13s14;s4s5s15;s9;s11;s5;s18;s19s21;s1;s2;s12;s14;s18;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.822502 0.000000 6.447612 5.072607 0.000000 7.856118 7.322492 2.804764 0.000000 6.230088 6.497707 3.652835 2.340530 0.000000 3.759269 4.249115 3.702013 4.214029 2.490058 0.000000 2.469150 3.793638 4.914675 5.663083 3.813291 1.449682 0.000000 4.980731 5.702047 4.177847 3.654635 1.420584 1.453863 2.517113 0.000000 2.968406 5.037995 6.210513 6.489395 4.329332 2.525136 1.471845 2.908811 0.000000 4.230582 3.708199 2.411954 3.743053 2.863514 1.432546 2.503900 2.489151 3.841846 0.000000 4.403963 6.280690 6.451493 6.089628 3.767126 2.865275 2.498605 2.469565 1.444191 4.297567 0.000000 5.209066 6.533037 5.568734 4.780052 2.439812 2.458326 2.869473 1.391018 2.503462 3.756369 1.434834 0.000000 1.406260 2.471690 5.082282 6.466474 4.948476 2.459499 1.440718 3.802491 2.568807 2.826025 3.848035 4.306053 0.000000 3.717468 2.413402 2.829689 4.909241 4.271826 2.468465 2.889402 3.785650 4.360392 1.408508 5.175143 4.926051 2.452765 0.000000 5.707970 4.885637 1.264462 2.441009 2.508083 2.540563 3.867905 2.913701 5.065519 1.479440 5.208956 4.304656 4.304633 2.473936 0.000000 2.429978 1.411413 4.229739 6.153321 5.129338 2.837964 2.499944 4.291283 3.867159 2.431893 4.996318 5.143876 1.425162 1.400528 3.767173 0.000000 6.611554 6.256917 2.413666 1.261706 1.414525 2.952428 4.401673 2.509652 5.265419 2.583081 4.978135 3.762678 5.229716 3.862574 1.532041 5.014891 0.000000 2.795759 5.408529 7.478940 7.914925 5.756116 3.867058 2.572629 4.336482 1.432130 5.072314 2.456844 3.783583 3.090557 5.325850 6.391017 4.508978 6.684623 0.000000 5.341325 7.523868 7.845990 7.246089 4.907118 4.295123 3.817618 3.756108 2.491852 5.727048 1.430494 2.468815 5.055694 6.584712 6.592854 6.306665 6.219839 2.821585 0.000000 7.480203 7.958320 4.871323 2.749960 1.480240 3.839230 5.017658 2.500766 5.208396 4.343703 4.278650 2.845634 6.275212 5.752059 3.856973 6.576459 2.459912 6.576518 5.085914 0.000000 4.113495 6.798259 8.681994 8.805969 6.532122 4.995501 3.848631 5.153596 2.473769 6.303895 2.829471 4.263340 4.492063 6.681032 7.533663 5.910377 7.625668 1.403567 2.432334 7.102194 0.000000 5.237343 7.753396 8.853031 8.520344 6.183173 5.179158 4.348581 4.929452 2.878320 6.590125 2.462594 3.757780 5.323142 7.233348 7.630435 6.696395 7.434622 2.456433 1.398094 6.465630 1.422244 0.000000 1.489191 2.989782 7.042408 8.627649 7.130704 4.718036 3.561724 5.946731 4.054237 5.012433 5.422271 6.206825 2.450853 4.326451 6.428784 3.042697 7.418251 3.787645 6.292798 8.393641 4.954758 6.109021 0.000000 3.086153 1.483838 6.052052 8.256092 7.356441 5.068558 4.438638 6.489112 5.495458 4.673247 6.805373 7.204570 3.124123 3.469883 5.859705 2.441855 7.185112 5.623223 7.945038 8.786305 6.947313 8.016866 3.492551 0.000000 6.275080 7.608599 6.192492 4.904783 2.685295 3.459995 3.961521 2.164949 3.471442 4.650229 2.166145 1.092648 5.398291 5.904084 4.952118 6.211918 4.099225 4.622209 2.644913 2.474119 4.845727 4.040526 7.249515 8.281984 0.000000 4.597170 2.639434 2.494926 5.038481 4.895676 3.456531 3.983251 4.656914 5.453944 2.169212 6.236881 5.887622 3.446922 1.093979 2.665305 2.170111 4.189025 6.400087 7.654675 6.354662 7.764525 8.325781 5.044606 3.672693 6.814110 0.000000 2.034267 4.803126 7.629428 8.425580 6.403231 4.237788 2.806076 4.996523 2.176393 5.233188 3.444261 4.669483 2.776756 5.193346 6.651974 4.146628 7.169862 1.088550 3.909923 7.370750 2.161389 3.439670 2.995130 4.875898 5.587677 6.210732 0.000000 6.389448 8.449568 8.233365 7.253664 4.969063 4.896303 4.677110 4.056302 3.475399 6.298514 2.179433 2.667111 5.998883 7.301082 6.968927 7.175667 6.359326 3.917817 1.096364 4.821223 3.432828 2.169161 7.327155 8.917040 2.372236 8.338640 5.006121 0.000000 7.672467 8.341243 5.541765 3.505699 2.136510 4.182367 5.216245 2.810407 5.216107 4.844234 4.168432 2.826360 6.536910 6.227750 4.499997 6.950011 3.195253 6.503322 4.801466 1.104257 6.900936 6.169381 8.722772 9.012595 2.275125 6.887171 7.350703 4.439605 0.000000 8.311417 8.492877 4.764989 2.190517 2.089445 4.579470 5.876000 3.389125 6.215014 4.792366 5.357080 3.922528 7.037771 6.170637 3.972772 7.158134 2.444083 7.607127 6.184905 1.099605 8.183770 7.564975 9.187902 9.358361 3.565144 6.611563 8.356467 5.893095 1.797960 0.000000 7.637052 8.334760 5.533345 3.498742 2.136964 4.187247 5.219918 2.817045 5.237067 4.840691 4.186606 2.831493 6.519351 6.226951 4.493312 6.947004 3.189796 6.548040 4.830692 1.104361 6.954116 6.213650 8.433336 9.245489 2.271374 6.890099 7.403581 4.462271 1.804102 1.797460 0.000000 4.497029 7.284311 9.627067 9.872863 7.614042 5.975359 4.732701 6.225967 3.459131 7.226686 3.924866 5.358519 5.149222 7.468925 8.513146 6.559768 8.679529 2.163393 3.424802 8.196167 1.095505 2.184808 5.192911 7.293880 5.921546 8.531833 2.481849 4.339786 7.975270 9.278114 8.039295 0.000000 6.230860 8.811821 9.895693 9.414707 7.075644 6.243346 5.443733 5.892529 3.973511 7.662648 3.456969 4.637138 6.398409 8.327859 8.661077 7.781373 8.377197 3.446945 2.169715 7.199117 2.189933 1.095226 7.039093 9.030491 4.728775 9.420007 4.341354 2.507494 6.829354 8.292187 6.876983 2.520529 0.000000 2.129489 3.677980 7.060928 8.428065 6.872872 4.618759 3.540725 5.703449 3.902309 5.025168 5.125965 5.883559 2.760596 4.550682 6.377776 3.467171 7.237219 3.732299 5.946628 8.055950 4.799030 5.818619 1.104865 4.442560 6.869439 5.317541 3.172412 6.927306 8.459267 8.863328 7.962050 5.109503 6.724985 0.000000 2.141462 2.290657 6.705086 8.590560 7.357109 4.968626 4.033173 6.307402 4.819227 4.943900 6.169956 6.779631 2.729989 4.005565 6.278824 2.763239 7.435168 4.747881 7.169248 8.706568 5.985357 7.100885 1.102747 2.954181 7.844173 4.517997 3.975399 8.176641 9.110566 9.404516 8.815135 6.264220 8.065449 1.814930 0.000000 2.068366 3.767687 8.094494 9.661059 8.079290 5.652503 4.383014 6.832756 4.625488 6.031670 6.007280 6.953466 3.332591 5.334905 7.471138 3.993055 8.436509 4.021590 6.698823 9.300313 5.003813 6.287668 1.100158 3.920723 7.972750 6.034474 3.072609 7.767258 9.558367 10.139196 9.320728 5.005211 7.120676 1.808277 1.814248 0.000000 2.445416 2.144350 6.682153 8.637829 7.457171 5.061792 4.161671 6.428457 4.972591 4.978785 6.344546 6.942933 2.880372 3.969621 6.299303 2.737373 7.493005 4.863909 7.355321 8.826680 6.116491 7.271080 3.026854 1.104733 8.018963 4.417392 4.023342 8.373324 8.966156 9.505211 9.229561 6.363680 8.239383 4.061155 2.808603 3.251741 0.000000 3.869816 2.066454 6.764034 9.129661 8.350710 6.079297 5.450943 7.517048 6.491592 5.593048 7.831972 8.251231 4.077891 4.294752 6.709269 3.330406 8.100162 6.528108 8.950805 9.798414 7.825205 8.958808 3.926541 1.100155 9.333882 4.306418 5.698315 9.941602 10.066139 10.337633 10.241942 8.085004 9.953117 4.904053 3.197128 4.203423 1.812309 0.000000 3.774211 2.130875 5.715859 7.913602 7.165789 5.063002 4.642443 6.417962 5.746072 4.556833 6.945589 7.211537 3.534313 3.427404 5.597135 2.742949 6.908966 6.011569 8.121048 8.577950 7.322933 8.294893 4.443195 1.105783 8.251929 3.513442 5.377609 9.035836 8.739514 9.084610 9.156236 7.736773 9.314424 5.343164 3.978843 4.910677 1.812271 1.805859 0.000000 C19H15NO4 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 0 306.2075999999998 AuxInfo=1/0/N:20,24,23,22,21,19,18,12,14,11,9,10,8,16,6,7,15,13,17,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:39OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s6;s9;s8s11;s1s7;s10;s3s10;s2s13s14;s4s5s15;s9;s11;s5;s18;s19s21;s1;s2;s12;s14;s18;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2859174 0.2340321 0.1326620 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 79155 LenC2= 13289 LenP2D= 42484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.04D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 262 262 262 262 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1086.90931077873 -1086.98098644175 -0.071675663019 -1087.10020821502 -0.119221773263 -1084.52433274161 2.575875473407 -1086.85238560971 -2.328052868101 -1087.08484617611 -0.232460566403 -1087.26171824404 -0.176872067925 -1087.28722903020 -0.025510786162 -1087.28967491419 -0.002445883987 -1087.29001552265 -0.000340608462 -1087.29009714917 -0.000081626520 -1087.29011398097 -0.000016831806 -1087.29019315685 -0.000079175881 -1087.29019090114 0.000002255711 -1087.29019379128 -0.000002890132 -1087.29019379997 -0.000000008697 -1087.29019393489 -0.000000134912 -1087.29019395505 -0.000000020166 -1087.29019395605 -0.000000001004 -1087.29019395608 -0.000000000022 -1087.29019395616 -0.000000000087 -1087.29019395613 0.000000000038 -1087.29019396 22 1.082119595346e+03 -6.511082630769e+03 2.354021235403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212164. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 1.66D+03 3.03D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 5.54D+02 3.35D+00. 117 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 2.08D+00 1.12D-01. 117 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.46D-03 2.48D-03. 95 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 4.70D-07 5.18D-05. 20 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 5.77D-11 5.25D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.21D-14 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 585 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.479 -45.900 334.167 1.973 -1.172 104.917 827.499 -244.857 812.229 12.248 -11.755 167.332 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4662.100S 2017-10-24T18:37:00.000+02:00 -18.80828 -18.79789 -18.75936 -18.74887 -14.06769 -10.01060 -9.99495 -9.99292 -9.98191 -9.97516 -9.95955 -9.95442 -9.95139 -9.94937 -9.93726 -9.93693 -9.93635 -9.93471 -9.92742 -9.92599 -9.91956 -9.91885 -9.91678 -9.91097 -0.99028 -0.97277 -0.96443 -0.94484 -0.89019 -0.81920 -0.79273 -0.75118 -0.73150 -0.71738 -0.68554 -0.68056 -0.67183 -0.65607 -0.63385 -0.61029 -0.58778 -0.58333 -0.56719 -0.54732 -0.51808 -0.50338 -0.49011 -0.48168 -0.46509 -0.45858 -0.44627 -0.43717 -0.43166 -0.42327 -0.42267 -0.41710 -0.41004 -0.39901 -0.39624 -0.39125 -0.38695 -0.38484 -0.38259 -0.37090 -0.36974 -0.36355 -0.35132 -0.34467 -0.34126 -0.33031 -0.32681 -0.32104 -0.31816 -0.31048 -0.29147 -0.27129 -0.26649 -0.25761 -0.23576 -0.22713 -0.22678 -0.21968 -0.20393 -0.19699 -0.12822 -0.08207 -0.06191 -0.05070 -0.02791 0.00668 0.01701 0.03695 0.03861 0.06363 0.08178 0.08531 0.09289 0.09780 0.10020 0.10709 0.11494 0.12083 0.12494 0.13200 0.13789 0.14537 0.14816 0.15242 0.15296 0.15849 0.16111 0.16236 0.17359 0.18212 0.18518 0.18944 0.19704 0.20371 0.20506 0.20980 0.21468 0.21717 0.22506 0.22783 0.23206 0.24476 0.24590 0.25190 0.25478 0.25871 0.26561 0.27170 0.27970 0.28348 0.29229 0.29362 0.30297 0.30508 0.30945 0.31264 0.31806 0.32249 0.33198 0.33917 0.33978 0.34786 0.35307 0.35401 0.35745 0.35956 0.36651 0.37136 0.37882 0.38800 0.39248 0.40196 0.41172 0.41276 0.41590 0.42473 0.43261 0.43566 0.44079 0.44623 0.46145 0.47690 0.48024 0.49215 0.49789 0.50251 0.51297 0.51352 0.52188 0.52509 0.54935 0.55720 0.56979 0.57231 0.58045 0.58818 0.59848 0.61932 0.63767 0.64251 0.64794 0.67007 0.68068 0.69668 0.69913 0.73125 0.73524 0.74282 0.76002 0.77897 0.78520 0.80450 0.82637 0.83252 0.85269 0.86059 0.86793 0.87447 0.88411 0.89571 0.91185 0.92346 0.92814 0.93821 0.95861 0.97015 0.97580 0.99647 1.00772 1.00976 1.02402 1.04793 1.05663 1.06328 1.07076 1.07561 1.08951 1.10086 1.10592 1.11735 1.13304 1.14202 1.15269 1.16102 1.17610 1.18032 1.18793 1.19753 1.21114 1.22153 1.25859 1.27200 1.29193 1.36567 1.38836 1.41446 1.47821 1.52681 1.68715 1.72338 1.73262 1.76057 22.23056 22.44486 22.48817 22.50103 22.51317 22.51994 22.54926 22.56485 22.58364 22.59826 22.62638 22.64415 22.67856 22.69898 22.71539 22.75220 22.77123 22.78348 22.80074 31.51067 41.53518 41.54473 41.55615 41.56576 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 O O O O N 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 H H H -0.320115 -0.300171 -0.172103 -0.216710 -0.218267 0.177597 0.208525 0.240606 0.127909 0.269058 0.526826 -0.733699 0.023637 -0.595393 -0.052308 0.239686 0.034471 -0.360524 -0.479138 -0.659492 -0.257136 -0.252977 -0.529376 -0.524353 0.265592 0.305726 0.309475 0.250894 0.239431 0.293043 0.238741 0.230810 0.233821 0.234732 0.272714 0.233129 0.248782 0.235999 0.230558 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 O O O O N C C C C C C C C C C C C C C C C C C C -0.320115 -0.300171 -0.172103 -0.216710 -0.218267 0.177597 0.208525 0.240606 0.127909 0.269058 0.526826 -0.468106 0.023637 -0.289667 -0.052308 0.239686 0.034471 -0.051049 -0.228244 0.111724 -0.026326 -0.019157 0.211198 0.190986 0.00000 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