Gaussian 09 GINC-KIMIK2020 CBGUSER 000183403 EM64L-G09RevD.01 15-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 264.19739999999985 0 1 AuxInfo=1/0/N:20,21,18,19,14,15,13,17,11,12,8,7,9,6,10,16,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1/rA:39O1NNNN2C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s5s6;s3;s4s11;s7;s8;s9;s1s3s10;s5s13;s14;s15s18;s4;s4;s2;s11;s11;s12;s12;s13;s14;s15;s3;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21231.inp" -scrdir="/scratch/" chk=000183403.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 000183403 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 17 18 18 19 20 20 20 21 21 21 16 6 9 22 11 16 30 12 20 21 10 17 7 10 8 13 9 14 15 16 12 23 24 25 26 17 27 18 28 19 29 31 19 32 33 34 35 36 37 38 39 1.2311 1.3993 1.4123 1.0177 1.481 1.3804 1.0198 1.498 1.4919 1.4927 1.3578 1.3561 1.4504 1.4082 1.4507 1.3865 1.4402 1.3977 1.4027 1.5041 1.5461 1.1176 1.1117 1.1092 1.1117 1.4114 1.0873 1.3925 1.0883 1.3909 1.0858 1.0958 1.411 1.0884 1.0909 1.1029 1.0993 1.1022 1.1024 1.0997 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 11 11 16 12 12 20 10 2 2 7 6 6 8 7 7 9 2 2 8 5 5 6 3 3 3 12 12 23 4 4 4 11 11 25 7 7 17 8 8 18 9 9 19 1 1 3 5 5 13 14 14 19 15 15 18 4 4 4 34 34 35 4 4 4 37 37 38 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 9 22 22 16 30 30 20 21 21 17 7 10 10 8 13 13 9 14 14 8 15 15 6 16 16 12 23 24 23 24 24 11 25 26 25 26 26 17 27 27 18 28 28 19 29 29 3 10 10 13 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 108.0363 123.6104 128.3506 121.3637 117.597 120.7563 111.2881 111.1134 110.5679 119.3031 109.6601 130.508 119.8319 106.0968 118.5347 135.3684 107.0491 133.4887 119.4622 109.1576 129.1804 121.662 120.4632 120.5342 119.0022 110.6016 109.8847 108.8994 109.5501 111.0689 106.757 106.4414 113.4954 111.2448 110.8618 108.9423 105.8435 117.7006 121.4512 120.8483 118.7031 120.1993 121.0975 117.2321 121.1753 121.5925 122.2301 120.2683 117.4874 124.166 115.3806 120.4534 121.2224 119.7962 118.9814 121.7181 119.4087 118.8732 108.8496 115.0907 108.9052 108.5668 106.841 108.2799 108.6975 115.0155 109.2407 108.2095 106.9933 108.3917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 22 22 6 6 22 22 16 16 16 30 30 30 11 11 30 30 20 20 20 21 21 21 12 12 12 21 21 21 12 12 12 20 20 20 17 17 10 10 2 2 10 10 2 2 7 7 6 6 13 13 6 6 8 8 7 7 14 14 7 7 9 9 2 2 8 8 5 5 6 6 3 3 3 23 23 23 24 24 24 7 7 27 27 8 8 28 28 9 9 29 29 14 14 32 32 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 6 9 9 9 9 11 11 11 11 11 11 16 16 16 16 12 12 12 12 12 12 20 20 20 20 20 20 21 21 21 21 21 21 10 10 17 17 7 7 7 7 10 10 10 10 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 10 7 10 8 15 8 15 12 23 24 12 23 24 1 10 1 10 11 25 26 11 25 26 34 35 36 34 35 36 37 38 39 37 38 39 6 16 13 31 8 13 8 13 5 16 5 16 9 14 9 14 17 27 17 27 2 15 2 15 18 28 18 28 19 29 19 29 1 3 1 3 4 25 26 4 25 26 4 25 26 5 31 5 31 19 32 19 32 18 33 18 33 15 33 15 33 0.0014 -179.9959 -179.4479 0.5547 0.0371 179.9986 179.4523 -0.5862 -97.3589 23.7135 140.3221 76.5741 -162.3535 -45.7449 -3.6773 177.6909 -177.4198 3.9484 -138.1209 99.6606 -19.5751 98.1937 -24.0248 -143.2605 60.6367 -61.4609 176.7732 -175.3682 62.5342 -59.2317 -173.4787 65.0563 -57.0603 62.4259 -59.0391 178.8443 -0.2103 -179.9646 0.0212 -179.9646 -0.0384 179.879 179.9592 -0.1233 -179.7406 0.0175 0.2623 -179.9796 0.0595 -179.949 -179.8372 0.1542 -0.0566 179.972 179.8305 -0.141 -0.0607 179.9744 179.9465 -0.0185 -179.9776 0.031 0.013 -179.9784 -179.9427 0.0304 0.0146 179.9877 176.7759 -4.5641 -2.982 175.678 -170.6635 -46.7944 69.2894 68.0659 -168.065 -51.9812 -49.6231 74.2461 -169.6701 0.1136 -179.9013 -179.9148 0.0703 -0.0046 -179.9922 179.9866 -0.0009 -0.0059 179.9866 -179.9789 0.0136 0.001 -179.9915 179.9887 -0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 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= 13203 NPrTT= 67656 LenC2= 10771 LenP2D= 33979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.77D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00167 0.00250 0.00332 0.00431 0.00900 0.01153 0.01379 0.01552 0.01601 0.01654 0.01723 0.01742 0.01767 0.01823 0.01887 0.02029 0.02040 0.02073 0.02083 0.02110 0.02132 0.02151 0.02155 0.02164 0.02179 0.03021 0.03953 0.04321 0.04490 0.05072 0.05268 0.06754 0.06831 0.07101 0.07220 0.08234 0.09049 0.11408 0.12461 0.12924 0.13887 0.15175 0.15386 0.15740 0.15969 0.15998 0.16000 0.16002 0.16006 0.16011 0.16053 0.16126 0.16147 0.16634 0.18355 0.19132 0.21342 0.21834 0.22086 0.22545 0.22867 0.23936 0.24058 0.24530 0.24663 0.24956 0.25068 0.25978 0.26535 0.29057 0.30358 0.30982 0.31880 0.32367 0.32405 0.32502 0.32954 0.33213 0.33385 0.33448 0.33471 0.33592 0.33750 0.33899 0.34162 0.34716 0.34766 0.35014 0.35047 0.35192 0.35384 0.35736 0.36011 0.37638 0.41806 0.41973 0.42292 0.42586 0.43566 0.44369 0.44640 0.45130 0.46003 0.46381 0.47346 0.48149 0.49070 0.51941 0.53105 0.78256 RFO step: Lambda=-3.72342360D-08. 1 2 3 0.00190912 0.00000166 0.00000000 0.00000068 0.00000032 0.00000032 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 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 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 2.42771 2.62427 2.65266 1.93823 2.77298 2.58711 1.94196 2.79440 2.79073 2.78984 2.58454 2.58511 2.72282 2.66792 2.75470 2.66843 2.72705 2.67458 2.66639 2.83360 2.93281 2.08441 2.08721 2.11732 2.08745 2.67819 2.06815 2.66398 2.07034 2.66607 2.06862 2.06895 2.69281 2.06938 2.07069 2.08619 2.11645 2.08866 2.08751 2.11776 2.08611 1.90227 2.10171 2.27920 2.14603 2.13134 2.00535 1.97527 1.97614 1.95433 2.07391 1.91090 2.26347 2.10881 1.85382 2.05235 2.37702 1.86117 2.33549 2.08653 1.89662 2.26180 2.12476 2.10643 2.07791 2.09885 1.95732 1.89986 1.89283 1.88858 1.93290 1.89106 1.94743 1.95947 1.89855 1.90854 1.87530 1.87104 2.06186 2.12942 2.09191 2.07500 2.10676 2.10142 2.05151 2.11941 2.11227 2.17166 2.11404 1.99748 2.16300 2.01900 2.10118 2.10793 2.09246 2.08280 2.12064 2.08138 2.08116 1.91394 1.98272 1.91178 1.88735 1.88402 1.88131 1.91324 1.97215 1.92930 1.88590 1.87684 1.88344 -0.00069 3.13970 -3.14135 -0.00095 0.00043 -3.14076 3.14096 -0.00023 -1.48711 0.60205 2.65606 1.62027 -2.57376 -0.51975 -0.01629 3.13019 -3.12593 0.02055 -2.65877 1.47482 -0.59298 1.37640 -0.77320 -2.84100 0.97374 -1.14022 3.03833 -3.05027 1.11896 -0.98568 -3.04240 1.13630 -0.97647 0.98205 -1.12243 3.04799 -0.00032 -3.14016 0.00059 -3.14110 0.00067 -3.14123 -3.13985 0.00143 -3.14097 -0.00115 -0.00069 3.13912 -0.00040 3.14065 -3.14159 -0.00055 -0.00116 3.14098 3.14000 -0.00104 -0.00001 3.14122 -3.14114 0.00008 -3.14078 0.00093 0.00021 -3.14126 3.14095 -0.00054 -0.00019 3.14151 3.13255 -0.01375 -0.00729 3.12959 -3.09092 -0.91261 1.11261 1.09653 -3.00835 -0.98312 -0.97378 1.20453 -3.05343 0.00019 -3.14131 3.14124 -0.00025 -0.00038 3.14139 3.14109 -0.00032 0.00002 -3.14136 3.14151 0.00013 0.00027 -3.14154 -3.14150 -0.00013 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00001 -0.00005 -0.00008 -0.00004 0.00001 0.00000 -0.00005 0.00001 0.00003 -0.00003 -0.00005 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00005 -0.00002 -0.00003 0.00000 -0.00003 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00002 0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00004 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00009 0.00015 -0.00006 -0.00025 -0.00004 -0.00005 -0.00003 0.00004 -0.00006 0.00003 -0.00001 -0.00001 0.00002 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-0.00006 -0.00006 -0.00002 -0.00003 0.00019 0.00031 0.00001 0.00013 -0.00162 -0.00137 -0.00130 -0.00166 -0.00140 -0.00134 -0.00171 -0.00146 -0.00139 -0.00011 -0.00002 0.00001 0.00010 0.00000 0.00003 -0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00006 -0.00003 -0.00001 -0.00017 -0.00011 -0.00008 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00010 -0.00004 0.00005 -0.00001 0.00021 -0.00002 -0.00010 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00005 0.00004 0.00000 -0.00005 0.00004 0.00003 0.00002 0.00013 -0.00001 -0.00008 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00006 -0.00003 -0.00006 -0.00005 0.00000 -0.00008 0.00005 0.00000 0.00005 -0.00002 -0.00003 0.00002 -0.00017 -0.00012 -0.00001 -0.00002 0.00015 0.00014 0.00038 0.00031 0.00037 0.00049 0.00042 0.00047 0.00027 0.00014 0.00017 0.00004 -0.00023 -0.00023 -0.00025 -0.00025 -0.00025 -0.00027 -0.00064 -0.00065 -0.00067 -0.00058 -0.00059 -0.00061 0.00030 0.00036 0.00040 0.00012 0.00018 0.00022 -0.00002 0.00012 0.00004 -0.00002 0.00006 0.00007 0.00002 0.00003 -0.00006 -0.00020 -0.00001 -0.00015 -0.00007 -0.00002 -0.00008 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00005 0.00005 0.00001 0.00002 -0.00005 -0.00006 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00008 0.00005 0.00005 0.00018 0.00028 0.00040 0.00029 0.00029 0.00041 0.00031 0.00027 0.00039 0.00028 -0.00003 0.00004 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 0.00001 -0.00011 -0.00011 -0.00005 -0.00016 -0.00011 -0.00013 0.00003 0.00003 -0.00003 -0.00006 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00005 0.00000 -0.00003 -0.00003 0.00002 -0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00007 0.00010 -0.00013 0.00020 -0.00007 -0.00005 -0.00007 -0.00016 -0.00004 0.00004 -0.00009 0.00005 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00010 -0.00010 -0.00005 0.00013 -0.00014 -0.00018 0.00016 0.00008 0.00014 0.00023 -0.00024 -0.00002 -0.00019 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00002 0.00008 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00006 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00004 -0.00002 0.00008 0.00017 -0.00006 0.00003 -0.00014 -0.00012 0.00001 0.00004 0.00187 0.00171 0.00180 0.00170 0.00154 0.00163 0.00047 0.00021 0.00062 0.00036 -0.00147 -0.00172 -0.00177 -0.00115 -0.00140 -0.00145 -0.00023 -0.00018 -0.00021 -0.00050 -0.00045 -0.00047 -0.00034 -0.00031 -0.00029 -0.00008 -0.00005 -0.00003 0.00009 0.00004 0.00000 -0.00014 0.00002 0.00000 -0.00007 -0.00008 -0.00016 -0.00011 -0.00005 0.00000 -0.00010 -0.00001 -0.00008 0.00001 0.00017 0.00007 0.00015 0.00005 0.00015 0.00013 0.00007 0.00005 -0.00013 -0.00008 -0.00003 0.00002 -0.00007 -0.00005 -0.00004 -0.00002 0.00011 0.00036 0.00006 0.00031 -0.00135 -0.00097 -0.00101 -0.00137 -0.00099 -0.00103 -0.00145 -0.00107 -0.00112 -0.00014 0.00001 -0.00004 0.00011 -0.00001 0.00003 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00003 -0.00001 2.42776 2.62426 2.65264 1.93824 2.77287 2.58700 1.94191 2.79424 2.79062 2.78971 2.58457 2.58514 2.72279 2.66786 2.75469 2.66842 2.72708 2.67459 2.66638 2.83354 2.93281 2.08438 2.08718 2.11734 2.08742 2.67821 2.06818 2.66399 2.07036 2.66609 2.06864 2.06893 2.69284 2.06939 2.07069 2.08620 2.11646 2.08869 2.08755 2.11778 2.08614 1.90224 2.10164 2.27930 2.14590 2.13154 2.00528 1.97523 1.97607 1.95418 2.07387 1.91094 2.26338 2.10887 1.85380 2.05233 2.37706 1.86116 2.33548 2.08654 1.89663 2.26180 2.12476 2.10643 2.07801 2.09875 1.95727 1.89999 1.89269 1.88841 1.93305 1.89114 1.94756 1.95969 1.89831 1.90852 1.87511 1.87110 2.06186 2.12940 2.09192 2.07499 2.10676 2.10143 2.05151 2.11940 2.11228 2.17160 2.11402 1.99756 2.16301 2.01897 2.10120 2.10792 2.09245 2.08282 2.12065 2.08137 2.08116 1.91394 1.98271 1.91185 1.88732 1.88401 1.88130 1.91322 1.97213 1.92932 1.88590 1.87688 1.88342 -0.00061 3.13988 -3.14141 -0.00092 0.00029 -3.14088 3.14097 -0.00019 -1.48524 0.60376 2.65787 1.62197 -2.57222 -0.51811 -0.01582 3.13040 -3.12531 0.02091 -2.66023 1.47311 -0.59475 1.37525 -0.77459 -2.84245 0.97351 -1.14039 3.03812 -3.05077 1.11852 -0.98615 -3.04274 1.13599 -0.97676 0.98197 -1.12248 3.04795 -0.00023 -3.14012 0.00059 -3.14124 0.00069 -3.14123 -3.13991 0.00135 -3.14113 -0.00126 -0.00075 3.13912 -0.00050 3.14064 3.14151 -0.00053 -0.00099 3.14106 3.14014 -0.00099 0.00015 3.14135 -3.14107 0.00013 -3.14091 0.00085 0.00018 -3.14124 3.14088 -0.00059 -0.00024 3.14149 3.13267 -0.01339 -0.00723 3.12990 -3.09227 -0.91358 1.11160 1.09516 -3.00934 -0.98416 -0.97523 1.20346 -3.05454 0.00005 -3.14129 3.14120 -0.00015 -0.00038 3.14143 3.14104 -0.00033 0.00003 -3.14136 3.14150 0.00010 0.00028 -3.14151 -3.14153 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.006822 0.001909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.271669e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 17 18 18 19 20 20 20 21 21 21 16 6 9 22 11 16 30 12 20 21 10 17 7 10 8 13 9 14 15 16 12 23 24 25 26 17 27 18 28 19 29 31 19 32 33 34 35 36 37 38 39 1.2847 1.3887 1.4037 1.0257 1.4674 1.369 1.0276 1.4787 1.4768 1.4763 1.3677 1.368 1.4409 1.4118 1.4577 1.4121 1.4431 1.4153 1.411 1.4995 1.552 1.103 1.1045 1.1204 1.1046 1.4172 1.0944 1.4097 1.0956 1.4108 1.0947 1.0948 1.425 1.0951 1.0958 1.104 1.12 1.1053 1.1047 1.1207 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 6 6 9 11 11 16 12 12 20 10 2 2 7 6 6 8 7 7 9 2 2 8 5 5 6 3 3 3 12 12 23 4 4 4 11 11 25 7 7 17 8 8 18 9 9 19 1 1 3 5 5 13 14 14 19 15 15 18 4 4 4 34 34 35 4 4 4 37 37 38 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 9 22 22 16 30 30 20 21 21 17 7 10 10 8 13 13 9 14 14 8 15 15 6 16 16 12 23 24 23 24 24 11 25 26 25 26 26 17 27 27 18 28 28 19 29 29 3 10 10 13 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 108.992 120.4191 130.5888 122.9585 122.1169 114.8983 113.1749 113.2243 111.975 118.8265 109.4866 129.6872 120.8262 106.2158 117.5912 136.193 106.6372 133.8135 119.5492 108.6684 129.5916 121.7401 120.6893 119.0555 120.2551 112.146 108.854 108.4513 108.2079 110.7467 108.3497 111.5793 112.2692 108.7791 109.3514 107.4465 107.2026 118.1359 122.0066 119.8574 118.8886 120.7087 120.4027 117.5428 121.4332 121.024 124.4269 121.1254 114.447 123.9307 115.6805 120.3888 120.7754 119.889 119.3356 121.504 119.2546 119.2415 109.6607 113.6014 109.5372 108.1372 107.9464 107.7909 109.6207 112.996 110.5405 108.0538 107.5352 107.9131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 22 22 6 6 22 22 16 16 16 30 30 30 11 11 30 30 20 20 20 21 21 21 12 12 12 21 21 21 12 12 12 20 20 20 17 17 10 10 2 2 10 10 2 2 7 7 6 6 13 13 6 6 8 8 7 7 14 14 7 7 9 9 2 2 8 8 5 5 6 6 3 3 3 23 23 23 24 24 24 7 7 27 27 8 8 28 28 9 9 29 29 14 14 32 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 6 6 6 6 9 9 9 9 11 11 11 11 11 11 16 16 16 16 12 12 12 12 12 12 20 20 20 20 20 20 21 21 21 21 21 21 10 10 17 17 7 7 7 7 10 10 10 10 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 10 7 10 8 15 8 15 12 23 24 12 23 24 1 10 1 10 11 25 26 11 25 26 34 35 36 34 35 36 37 38 39 37 38 39 6 16 13 31 8 13 8 13 5 16 5 16 9 14 9 14 17 27 17 27 2 15 2 15 18 28 18 28 19 29 19 29 1 3 1 3 4 25 26 4 25 26 4 25 26 5 31 5 31 19 32 19 32 18 33 18 33 15 33 15 -0.0395 179.8918 -179.986 -0.0547 0.0245 -179.9522 179.9637 -0.013 -85.2051 34.495 152.1812 92.8345 -147.4654 -29.7792 -0.9333 179.3468 -179.1028 1.1773 -152.3361 84.5012 -33.9752 78.8618 -44.3009 -162.7773 55.791 -65.3296 174.0834 -174.7676 64.1119 -56.4751 -174.3169 65.1052 -55.9475 56.2674 -64.3105 174.6368 -0.0184 -179.9179 0.0337 -179.9717 0.0384 -179.9795 -179.9 0.0821 -179.9643 -0.0661 -0.0398 179.8585 -0.0227 179.9459 180.0002 -0.0312 -0.0665 179.9651 179.9087 -0.0597 -0.0004 179.9785 -179.9743 0.0046 -179.9536 0.0534 0.0118 -179.9812 179.9631 -0.0308 -0.011 179.9951 179.4822 -0.7877 -0.4178 179.3124 -177.0968 -52.2888 63.7481 62.8263 -172.3657 -56.3289 -55.7933 69.0146 -174.9485 0.0107 -179.9837 179.9798 -0.0146 -0.0216 179.9886 179.9714 -0.0183 0.0011 -179.9865 179.9951 0.0075 0.0154 -179.997 -179.9948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.51433 0.25431 0.51583 0.28334 0.51587 0.25949 0.0422 1.0867 -1.0049 1.4807 -98.1419 -115.2283 -127.6251 -4.3756 1.6395 3.7049 15.5232 -1.5632 -13.9600 -4.3756 1.6395 3.7049 41.5134 -11.4864 -7.1161 65.9208 19.6079 -36.8008 4.5079 -5.2861 -9.0522 -7.4159 -10115.5876 -1454.7137 -420.1758 -124.1675 156.9802 -49.9402 -136.3477 168.5687 -179.5694 -2035.0754 -2026.3142 -356.1754 44.8862 48.2212 -15.8376 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 0 264.19739999999985 AuxInfo=1/0/N:20,21,18,19,14,15,13,17,11,12,8,7,9,6,10,16,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1/rA:39O1NNNN2C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s5s6;s3;s4s11;s7;s8;s9;s1s3s10;s5s13;s14;s15s18;s4;s4;s2;s11;s11;s12;s12;s13;s14;s15;s3;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.789610 0.000000 2.348058 4.416969 0.000000 4.646575 7.330745 3.806368 0.000000 3.642058 3.744214 2.730802 6.400439 0.000000 2.877390 1.388706 3.714008 7.073894 2.415519 0.000000 4.317750 2.310740 4.893265 8.380452 2.848844 1.440852 0.000000 4.953537 2.312958 6.028936 9.314875 4.269793 2.318210 1.457726 0.000000 4.183414 1.403725 5.758942 8.709797 4.651080 2.273265 2.326385 1.443092 0.000000 2.427009 2.534902 2.412849 5.991589 1.367681 1.411803 2.480732 3.665381 3.656879 0.000000 2.898797 5.475418 1.467399 2.506673 4.190028 5.007956 6.278344 7.319341 6.869083 3.809581 0.000000 3.508657 6.056453 2.505771 1.478733 4.980696 5.687865 6.953872 7.933550 7.424900 4.580155 1.551978 0.000000 5.104439 3.619513 5.038414 8.664508 2.458520 2.440221 1.412071 2.662690 3.731246 2.818598 6.500170 7.209928 0.000000 6.351837 3.642734 7.419439 10.715025 5.481810 3.721353 2.642883 1.415328 2.469863 5.031305 8.728364 9.326390 3.456912 0.000000 5.108765 2.546747 6.955663 9.621356 6.052485 3.653978 3.676535 2.493143 1.410993 5.001682 7.940542 8.425344 5.051949 2.883536 0.000000 1.284689 3.062527 1.369040 4.637488 2.472034 2.524851 3.854418 4.828707 4.426663 1.499475 2.492663 3.306725 4.318064 6.239967 5.592800 0.000000 4.779900 4.126016 4.098676 7.735450 1.367982 2.747871 2.426918 3.861902 4.652441 2.355023 5.556153 6.301409 1.417236 4.828298 6.049240 3.726795 0.000000 6.983067 4.193650 8.371124 11.461305 6.696146 4.671872 3.856324 2.432747 2.808144 6.062604 9.585205 10.132461 4.829356 1.409716 2.474278 7.101508 6.167393 0.000000 6.454392 3.767081 8.167084 10.966883 6.929896 4.640066 4.249109 2.822634 2.412949 6.045334 9.235741 9.729993 5.475350 2.464459 1.410821 6.824839 6.673679 1.424975 0.000000 5.332408 7.892941 4.934490 1.476789 7.389641 7.800257 9.113696 9.922641 9.213925 6.867389 3.783818 2.467055 9.505007 11.289960 9.996173 5.535070 8.684016 11.930510 11.341572 0.000000 5.796581 8.444880 4.451194 1.476318 6.937113 8.010192 9.235004 10.300238 9.831055 6.788307 3.176912 2.467364 9.325360 11.697393 10.836086 5.546542 8.237379 12.547467 12.154773 2.447877 0.000000 2.125872 1.025668 4.160430 6.685837 4.160464 2.103060 3.276569 3.319865 2.212674 2.816845 4.993168 5.519183 4.505707 4.605696 2.986263 2.803962 4.803407 5.004527 4.350056 7.183830 7.885688 0.000000 2.609100 5.329559 2.101435 2.762021 4.733956 5.106405 6.464822 7.352898 6.726262 4.097253 1.103024 2.166818 6.876686 8.764383 7.671065 2.651531 6.086664 9.499881 9.015738 3.913009 3.645407 4.698391 0.000000 3.890242 6.360906 2.097406 2.747076 4.591653 5.767234 6.945883 8.078664 7.735107 4.477625 1.104503 2.200684 6.998281 9.470808 8.855237 3.332990 5.915620 10.397265 10.120912 4.193487 2.884069 5.944214 1.789879 0.000000 4.101896 6.362948 2.709186 2.167434 4.771774 5.808002 6.934857 8.014909 7.677563 4.628940 2.194635 1.120438 7.011410 9.369895 8.764300 3.621233 6.008159 10.270514 9.998224 2.970055 2.660801 5.974883 3.091035 2.599853 0.000000 2.988705 5.445598 2.761599 2.111525 5.015170 5.273032 6.581039 7.411531 6.779406 4.373215 2.157968 1.104628 7.016689 8.787106 7.678712 3.093288 6.292516 9.489173 8.996872 2.533120 3.388848 4.836516 2.438690 3.085259 1.790997 0.000000 6.188421 4.506975 6.088496 9.710114 3.431205 3.454714 2.197698 3.045216 4.345477 3.911445 7.554711 8.250493 1.094420 3.392174 5.537245 5.410666 2.179605 4.800779 5.697988 10.544865 10.326553 5.453794 7.955630 8.007802 7.992511 8.069308 0.000000 7.086653 4.500907 7.879294 11.305369 5.658743 4.297251 2.986039 2.187953 3.470676 5.466728 9.257179 9.878631 3.349899 1.095575 3.979077 6.805948 4.766948 2.179632 3.458225 11.936234 12.197568 5.504776 9.389029 9.925862 9.823589 9.415773 2.940590 0.000000 5.010605 2.880266 7.091450 9.412367 6.599388 4.190282 4.514747 3.490621 2.190936 5.414472 7.906746 8.328726 5.921929 3.978193 1.094669 5.726632 6.785784 3.468708 2.186472 9.691885 10.702104 2.939410 7.514532 8.865299 8.780720 7.515071 6.505470 5.073717 0.000000 3.218348 4.833665 1.027640 4.404831 2.221954 3.869978 4.818772 6.106335 6.077814 2.460737 2.193789 3.114700 4.672111 7.440359 7.371432 2.028530 3.529335 8.518276 8.483752 5.579542 4.785713 4.775166 2.999480 2.420239 2.976106 3.521121 5.651246 7.762445 7.641498 0.000000 5.707057 5.220858 4.669954 8.197290 2.090009 3.841765 3.427545 4.812593 5.707655 3.321622 6.069635 6.800484 2.185656 5.628624 7.091658 4.561877 1.094843 7.011782 7.635126 9.199673 8.525216 5.885129 6.713743 6.267310 6.377182 6.925852 2.515934 5.392595 7.859730 3.910166 0.000000 8.077547 5.287998 9.427466 12.543743 7.639652 5.717013 4.791495 3.428596 3.902966 7.090496 10.662302 11.205771 5.609298 2.173712 3.455127 8.174285 6.995764 1.095068 2.181450 13.001146 13.621535 6.095415 10.589005 11.460722 11.315734 10.561996 5.401768 2.509857 4.359451 9.534919 7.759215 0.000000 7.267580 4.692961 9.109808 11.745060 7.997787 5.672630 5.343018 3.918212 3.409518 7.065860 10.108773 10.563619 6.568184 3.447906 2.168425 7.751642 7.768479 2.180994 1.095761 12.043463 12.984000 5.141882 9.820702 11.020108 10.881358 9.779291 6.759826 4.351210 2.510563 9.482149 8.730505 2.496745 0.000000 4.835370 7.298593 4.936440 2.120539 7.315701 7.381151 8.725828 9.398923 8.575796 6.611579 3.916442 2.691717 9.267856 10.744036 9.246322 5.266473 8.591508 11.279742 10.599488 1.103965 3.398966 6.522630 3.843672 4.560059 3.362911 2.302454 10.320062 11.460176 8.864548 5.709966 9.219843 12.345625 11.241140 0.000000 5.845538 8.233078 5.299684 2.181663 7.528352 8.057969 9.288020 10.129622 9.510708 7.117131 4.328941 2.832371 9.596275 11.463176 10.327806 5.920361 8.754559 12.143175 11.624660 1.119976 2.799883 7.607375 4.674438 4.724778 2.920978 2.877633 10.592507 12.056378 10.086510 5.811952 9.205171 13.191171 12.346810 1.800794 0.000000 6.221266 8.845472 5.836903 2.119963 8.383670 8.797932 10.136975 10.930026 10.173356 7.860044 4.562190 3.412745 10.540046 12.304471 10.909092 6.480333 9.698913 12.913832 12.274268 1.105272 2.671818 8.087998 4.569621 4.815956 3.943248 3.570767 11.588506 12.971830 10.544383 6.485236 10.198732 13.989725 12.942886 1.786702 1.797894 0.000000 6.620004 9.336415 5.440729 2.120152 7.993282 8.983209 10.245567 11.270568 10.729717 7.792773 4.080925 3.413219 10.380880 12.675539 11.675393 6.491160 9.306621 13.479812 13.021325 2.671135 1.104665 8.711101 4.347831 3.748966 3.718006 4.213827 11.393124 13.210386 11.469946 5.825897 9.602745 14.561880 13.812881 3.660157 3.118016 2.416722 0.000000 6.302941 8.804053 4.798145 2.174422 7.030592 8.271187 9.408789 10.525292 10.156544 7.023777 3.747465 2.822556 9.391216 11.893143 11.209478 5.922823 8.257952 12.797552 12.484401 2.792796 1.120671 8.326189 4.423987 3.479938 2.561238 3.710604 10.344206 12.330169 11.141933 4.965932 8.453693 13.851285 13.342473 3.812823 2.681687 3.116985 1.800973 0.000000 5.699668 8.312703 4.083270 2.131154 6.520245 7.775240 8.958362 10.091154 9.702523 6.484637 2.854710 2.707158 8.961382 11.486959 10.772099 5.303736 7.808865 12.396924 12.071034 3.406099 1.103924 7.813689 3.376474 2.208502 2.893460 3.762048 9.945303 11.940480 10.699567 4.304486 8.035252 13.466156 12.938358 4.231669 3.825751 3.663711 1.781506 1.798770 0.000000 0.7499174 0.1218981 0.1078462 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= 231 231 231 231 231 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 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 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 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 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= 13203 NPrTT= 67656 LenC2= 10792 LenP2D= 34064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.15D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 230 230 230 231 231 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -913.233578968722 -913.221141781048 0.012437187674 -913.444499184584 -0.223357403536 -913.480137521592 -0.035638337007 -913.550746309188 -0.070608787596 -913.556647874245 -0.005901565057 -913.557958351590 -0.001310477345 -913.558111933539 -0.000153581950 -913.558122305329 -0.000010371790 -913.558031754692 0.000090550638 -913.558031627873 0.000000126818 -913.558032117199 -0.000000489325 -913.558032227545 -0.000000110346 -913.558032243519 -0.000000015974 -913.558032245527 -0.000000002008 -913.558032245569 -0.000000000042 -913.558032245544 0.000000000025 -913.558032246 17 9.095414444475e+02 -5.200648363989e+03 1.840765988507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65843244e-02 4.27555617e-01 -3.95356351e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008195186 -0.068634182 -0.011894068 0.013539604 0.012493713 -0.000759310 -0.003414986 -0.004984226 0.002031582 -0.004916293 0.009101152 -0.020164400 -0.009975275 0.002389055 0.002396178 0.004609937 -0.004222611 -0.001506573 -0.003571001 -0.024648967 -0.001933950 -0.011485630 -0.004877860 0.001324526 -0.009559896 0.003299671 0.002028754 -0.005455499 -0.004742826 -0.000090179 0.008986574 0.000901145 0.002576673 -0.000747484 -0.011461073 0.008252875 -0.001894438 0.012362289 0.001598813 0.001938534 0.009360656 0.000631540 -0.011299983 -0.002190257 0.001578302 -0.009422301 0.061738158 0.012888068 0.000682803 0.011178628 0.001028187 0.012051209 -0.001006947 -0.002048171 0.011665017 -0.006423658 -0.002533998 0.001349745 -0.008796204 0.013673452 0.003614378 -0.012399533 0.011905151 -0.005608123 0.000207693 0.000670013 0.000147118 0.010484142 -0.003155122 0.000135904 0.000316735 -0.004698900 -0.002704355 0.003285282 0.000758598 -0.002967146 -0.000573453 0.003989061 0.002691300 0.004310082 -0.000027281 0.003027398 0.004154585 -0.000039620 -0.001746835 -0.005883026 -0.000323682 0.008143207 0.003398426 -0.000394454 0.000677867 -0.000072248 -0.000150746 0.004645396 0.000623490 -0.000680248 0.001994907 -0.002720285 -0.000597847 0.001183743 -0.000013828 -0.000903254 -0.000987422 0.007204876 -0.007927930 -0.002498466 -0.000311836 0.000148779 -0.001883677 -0.000586813 0.000176419 -0.000116908 0.005764558 -0.009306598 0.000975890 0.001975498 0.001479358 0.068634182 0.010684851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -913.568438116408 -913.569716731763 -0.001278615355 -913.569704218714 0.000012513050 -913.569724766065 -0.000020547352 -913.569748227291 -0.000023461226 -913.569743472421 0.000004754870 -913.569749029013 -0.000005556592 -913.569749073368 -0.000000044355 -913.569749122518 -0.000000049150 -913.569749130141 -0.000000007623 -913.569749130409 -0.000000000268 -913.569749130448 -0.000000000039 -913.569749130469 -0.000000000021 -913.569749130 13 9.090804496194e+02 -5.196262075933e+03 1.838755356895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 -18.733886 -14.042731 -14.020811 -14.008973 -13.987873 -9.999730 -9.956395 -9.954044 -9.950955 -9.937653 -9.929898 -9.927621 -9.924034 -9.920180 -9.915955 -9.915929 -9.914946 -9.914625 -9.909801 -9.908476 -9.907571 -0.943264 -0.909391 -0.868758 -0.842976 -0.829355 -0.776332 -0.743411 -0.709028 -0.683868 -0.680119 -0.669998 -0.634427 -0.618166 -0.596004 -0.570206 -0.558868 -0.547515 -0.524811 -0.514836 -0.497434 -0.486533 -0.470393 -0.449946 -0.439679 -0.426128 -0.418781 -0.409805 -0.409296 -0.403063 -0.396286 -0.395540 -0.386940 -0.370032 -0.367670 -0.365962 -0.353413 -0.344207 -0.343417 -0.338369 -0.326414 -0.322155 -0.320143 -0.314590 -0.309793 -0.304704 -0.296592 -0.274101 -0.240015 -0.228634 -0.218603 -0.213501 -0.205319 -0.193923 -0.158248 -0.091326 -0.052688 -0.027397 -0.021183 0.021215 0.069920 0.075517 0.089129 0.091243 0.099816 0.103703 0.105995 0.107872 0.118301 0.122609 0.123695 0.124593 0.126596 0.137063 0.144524 0.147669 0.151970 0.158426 0.162096 0.166449 0.172095 0.181710 0.187950 0.193568 0.195474 0.200926 0.210210 0.211337 0.216424 0.218613 0.227777 0.232943 0.239724 0.242506 0.253236 0.256361 0.259595 0.265765 0.277371 0.278271 0.282188 0.285543 0.296570 0.304886 0.307440 0.318165 0.322468 0.329212 0.331938 0.336322 0.341881 0.348587 0.350406 0.355019 0.361971 0.365151 0.368066 0.370706 0.373347 0.376300 0.382546 0.387176 0.396722 0.399236 0.403891 0.413910 0.419077 0.425768 0.430079 0.440644 0.445180 0.458466 0.461000 0.467147 0.479699 0.491842 0.504095 0.523857 0.536811 0.541264 0.559194 0.577262 0.591281 0.595769 0.598882 0.615997 0.618353 0.626567 0.632549 0.644901 0.658573 0.680066 0.688950 0.696465 0.712981 0.732849 0.748832 0.781364 0.796007 0.805499 0.822346 0.826610 0.835670 0.852090 0.870124 0.897253 0.910176 0.915772 0.932280 0.937703 0.945075 0.958957 0.968679 0.979263 0.990219 0.992991 1.001253 1.025213 1.038236 1.062960 1.076549 1.088539 1.090078 1.121976 1.128294 1.131445 1.138594 1.158362 1.162221 1.175993 1.192503 1.202963 1.222926 1.242771 1.251070 1.285572 1.297160 1.341840 1.385106 1.446842 1.461988 1.485218 1.501413 1.525659 1.710266 22.272159 22.454604 22.506669 22.515230 22.532737 22.563653 22.570226 22.583648 22.594185 22.631294 22.640252 22.669958 22.677241 22.717041 22.758757 22.795201 31.500300 31.522411 31.527378 31.542805 41.565834 29.118153 22.044219 22.044969 22.046282 22.050315 15.956130 15.951499 15.953931 15.952299 15.955764 15.952305 15.958255 15.954425 15.952411 15.958378 15.955033 15.955282 15.956133 15.957804 15.956190 15.957977 2.369041 1.839322 1.922500 1.972786 1.876407 1.568146 1.689390 1.718111 1.653842 1.645222 1.672373 1.418754 1.593278 1.521710 1.679874 1.604780 1.547452 1.543956 1.459070 1.301829 1.567063 1.521434 1.291028 1.564502 1.285283 1.135299 1.251222 1.304320 1.114118 1.263989 1.420779 1.298465 1.271963 1.343712 1.421994 1.856438 1.092616 1.684064 1.160908 1.288039 1.432496 1.306192 1.410669 1.449513 1.184528 1.193529 1.288750 1.259712 1.947907 1.583864 1.692257 2.319661 1.482782 1.665534 1.668989 1.613822 1.637817 1.651974 1.910050 1.317979 1.220533 1.393477 1.233928 1.972145 1.338575 1.328218 1.354383 1.233487 1.219335 1.267617 1.808015 1.373652 1.284382 1.437745 1.177448 1.385863 1.309385 1.334236 1.436920 1.398449 1.380322 1.272553 1.333625 1.435263 1.376109 1.590867 1.157901 1.411412 1.457938 1.180471 1.329247 2.087074 1.850218 1.313167 1.383457 1.392485 1.545724 1.395490 1.371837 1.501549 1.392843 1.372144 1.490712 2.164331 1.211741 1.341165 1.590931 1.498518 1.377627 2.418623 2.182970 1.830194 2.029009 1.789633 2.070766 1.902854 2.017893 2.107921 1.523426 2.108730 1.882287 1.751403 1.940929 2.232000 1.758988 2.225288 2.001765 1.964924 2.379283 2.152290 1.961039 1.887904 2.333320 2.476750 1.837774 1.701666 2.674303 1.902252 2.238643 2.105860 3.022390 2.133667 1.992479 2.207100 2.148833 2.835676 2.391348 2.533847 2.458873 2.314982 2.209822 2.801074 2.274450 2.524705 2.716206 2.505103 2.559599 2.401621 2.459573 2.577714 2.636541 2.626029 2.523406 2.850807 2.562076 2.922084 2.932314 2.866597 2.940472 2.959770 2.921701 2.846497 2.843438 2.806220 2.866340 2.820985 2.565601 2.676772 2.755079 2.569339 2.858247 2.678616 2.807078 2.584157 2.652873 2.705977 2.638562 2.780794 2.750714 2.755865 2.761200 2.900898 2.758132 2.754526 2.848261 2.787017 3.220428 3.300942 3.142220 3.841839 3.732418 3.946549 3.450517 5.158757 57.411795 57.407885 57.395060 57.407839 57.410494 57.400314 57.405657 57.404146 57.396909 57.398365 57.386545 57.397631 57.395640 57.402107 57.388853 57.381798 80.073373 80.072326 80.072179 80.068744 105.844366 9.090804496194D+02 PT12916S 2017-10-15T17:51:37.000+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 N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.288914 -0.466385 -0.367030 -0.093941 -0.017791 0.113172 0.259819 0.188718 0.227483 -0.161816 -0.379338 -0.348981 -0.311026 -0.396760 -0.378518 0.216464 -0.406492 -0.257435 -0.206334 -0.636122 -0.635315 0.362389 0.255528 0.226527 0.197232 0.236706 0.240998 0.241250 0.249003 0.323312 0.238306 0.229626 0.229558 0.236757 0.198630 0.223887 0.231363 0.200832 0.224638 0.00000 -9.99973 -9.95640 -9.95404 -9.95095 -9.93765 -9.92990 -9.92762 -9.92403 -9.92018 -9.91595 -9.91593 -9.91495 -9.91462 -9.90980 -9.90848 -9.90757 -0.94326 -0.90939 -0.86876 -0.84298 -0.82935 -0.77633 -0.74341 -0.70903 -0.68387 -0.68012 -0.67000 -0.63443 -0.61817 -0.59600 -0.57021 -0.55887 -0.54752 -0.52481 -0.51484 -0.49743 -0.48653 -0.47039 -0.44995 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233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13248 0.85926 0.96530 0.86856 1.29860 1.02350 1.06227 0.47127 0.23119 0.41273 1.15911 0.83110 0.82453 0.75020 0.99159 0.99440 1.14126 0.15960 0.18397 0.42873 1.15914 0.83115 0.82426 0.71115 0.96344 1.00637 1.14720 0.09731 0.15679 0.45434 1.15937 0.83099 0.83063 0.72207 0.89388 1.04662 1.07488 0.06363 0.20686 0.25816 1.15971 0.83039 0.87959 0.76185 1.11721 0.95696 0.85943 0.22594 -0.03189 0.29840 1.17430 0.81374 0.75815 0.35806 0.95435 0.83618 0.81280 -0.08760 0.06620 0.19085 1.17430 0.81382 0.75135 0.43845 0.89628 0.92979 0.79830 -0.12889 -0.13795 0.21080 1.17428 0.81383 0.74673 0.46285 0.92337 0.88498 0.82452 -0.09926 -0.12400 0.21319 1.17436 0.81387 0.76250 0.32233 0.81890 0.95450 0.80932 0.00877 -0.08679 0.19250 1.17428 0.81384 0.75273 0.44353 0.91454 0.86837 0.82322 0.10011 0.00672 0.22908 1.17432 0.81421 0.73490 0.62661 0.79149 0.93623 0.90693 0.08327 0.19964 0.12097 1.17437 0.81421 0.73531 0.61406 0.81463 0.92001 0.88732 0.05180 0.19920 0.11922 1.17437 0.81402 0.75027 0.56226 0.92847 0.92408 0.76531 0.12652 0.03131 0.22927 1.17438 0.81404 0.75111 0.55503 0.90969 0.93930 0.76348 0.06983 0.18013 0.23220 1.17432 0.81413 0.74576 0.54304 0.91160 0.92664 0.79603 0.05019 0.16408 0.24335 1.17450 0.81395 0.78766 0.21738 0.88700 0.86398 0.75033 0.08676 0.04932 0.16408 1.17439 0.81418 0.76330 0.49867 0.87162 0.93489 0.78502 0.14559 0.17546 0.23459 1.17439 0.81417 0.75183 0.52858 0.93118 0.89915 0.77916 0.16034 -0.03250 0.24840 1.17443 0.81415 0.75688 0.53385 0.91205 0.92586 0.75754 0.02649 0.06497 0.23995 1.17431 0.81435 0.73475 0.68393 0.93655 0.89520 0.83913 0.22664 0.17781 0.13501 1.17430 0.81434 0.73430 0.68719 0.87060 0.87789 0.92518 0.16021 0.17232 0.19975 0.46814 0.16348 0.50822 0.23607 0.51633 0.26464 0.51093 0.30908 0.51456 0.24041 0.51341 0.24994 0.51559 0.24711 0.51402 0.24112 0.47995 0.18198 0.51653 0.24308 0.51558 0.25772 0.51550 0.25780 0.51354 0.25272 0.50928 0.30314 0.51324 0.26600 0.51320 0.26022 0.50823 0.30301 0.51559 0.26456 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 N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.325154 -0.464493 -0.351139 -0.087098 -0.057569 0.122976 0.253745 0.179522 0.229737 -0.126426 -0.388571 -0.330127 -0.305865 -0.389183 -0.369141 0.205040 -0.397717 -0.254712 -0.206170 -0.617682 -0.616081 0.368383 0.255710 0.219035 0.179997 0.245024 0.236652 0.237304 0.244861 0.338068 0.240394 0.226696 0.226705 0.233748 0.187584 0.220756 0.226580 0.188764 0.219847 0.00000 1.45615105e-01 5.70503410e-01 -3.37143210e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3701 1.4501 -0.8569 1.7245 -99.4266 -115.4462 -127.8570 -4.3450 0.1657 4.4981 14.8166 -1.2029 -13.6137 -4.3450 0.1657 4.4981 56.6185 -6.5707 -8.5774 69.9076 15.8526 -32.1236 5.7605 -5.4698 -10.5743 -7.1587 -9983.4660 -1473.9504 -475.1135 -94.2535 105.1966 -57.3460 -157.4435 174.0168 -212.9841 -2021.6085 -2001.7947 -366.9311 42.4661 51.8716 -16.2208 0 -913.5697491 3.869E-9 9.556E-6 11.0157968,-0.8943157,-10.1214812,-3.2304327,0.1232269,3.3442186 C01 [X(C16H18N4O1)] 0.1456151 0.5705034 -0.3371432 @ 0.000007389 -0.000002739 -0.000005316 -0.000021790 -0.000004123 -0.000002895 -0.000011873 0.000004545 0.000014443 0.000010802 -0.000017824 -0.000004910 0.000004009 0.000010083 0.000003870 -0.000000920 0.000010582 0.000003901 -0.000001692 -0.000003300 0.000001361 -0.000008219 0.000003912 -0.000002784 -0.000003449 -0.000007702 0.000016113 0.000003404 -0.000010528 -0.000010103 0.000028475 -0.000007595 0.000007397 -0.000027496 0.000023893 0.000003854 -0.000002911 -0.000006519 -0.000018093 -0.000000608 0.000000950 -0.000003530 -0.000008724 -0.000001170 0.000011401 -0.000018707 0.000015200 0.000011776 0.000005955 0.000009006 0.000003472 0.000007210 0.000000433 0.000000567 0.000000658 -0.000008918 0.000004027 -0.000004694 0.000015633 0.000016078 0.000018433 -0.000007701 -0.000023315 0.000003328 0.000003229 -0.000002745 -0.000007700 0.000015915 -0.000008233 0.000006104 0.000007844 -0.000007893 0.000012809 -0.000004130 -0.000000085 -0.000010662 -0.000005156 0.000009882 0.000008639 0.000003740 -0.000008814 0.000002715 0.000002907 -0.000002488 -0.000003596 -0.000006973 0.000008220 0.000009542 -0.000012180 -0.000024327 -0.000000619 -0.000003844 -0.000014473 0.000002322 -0.000002503 0.000002627 -0.000000902 -0.000005847 0.000007836 0.000001899 -0.000002173 0.000004755 0.000000747 -0.000004221 0.000002509 -0.000007847 -0.000007333 0.000005331 -0.000005885 -0.000006142 -0.000000013 0.000001993 0.000001101 -0.000003148 0.000011862 0.000009650 0.000003747 264.19739999999985 AuxInfo=1/0/N:20,21,18,19,14,15,13,17,11,12,8,7,9,6,10,16,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1/rA:39O1NNNN2C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s5s6;s3;s4s11;s7;s8;s9;s1s3s10;s5s13;s14;s15s18;s4;s4;s2;s11;s11;s12;s12;s13;s14;s15;s3;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000183403 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H18N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.19739999999985 0 1 AuxInfo=1/0/N:20,21,18,19,14,15,13,17,11,12,8,7,9,6,10,16,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1/rA:39O1NNNN2C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s5s6;s3;s4s11;s7;s8;s9;s1s3s10;s5s13;s14;s15s18;s4;s4;s2;s11;s11;s12;s12;s13;s14;s15;s3;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22942.inp" -scrdir="/scratch/" chk=000183403-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 000183403 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000044 0.076108 0.027586 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.488055e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.8565211944 246 576 246 75 75 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 0 264.19739999999985 AuxInfo=1/0/N:20,21,18,19,14,15,13,17,11,12,8,7,9,6,10,16,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1/rA:39O1NNNN2C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s5s6;s3;s4s11;s7;s8;s9;s1s3s10;s5s13;s14;s15s18;s4;s4;s2;s11;s11;s12;s12;s13;s14;s15;s3;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.789611 0.000000 2.348058 4.416970 0.000000 4.646575 7.330745 3.806368 0.000000 3.642058 3.744215 2.730802 6.400439 0.000000 2.877391 1.388706 3.714009 7.073895 2.415519 0.000000 4.317749 2.310739 4.893265 8.380452 2.848845 1.440851 0.000000 4.953538 2.312958 6.028937 9.314876 4.269794 2.318210 1.457726 0.000000 4.183415 1.403725 5.758943 8.709797 4.651081 2.273265 2.326384 1.443092 0.000000 2.427008 2.534901 2.412849 5.991589 1.367682 1.411803 2.480732 3.665381 3.656879 0.000000 2.898797 5.475419 1.467398 2.506673 4.190028 5.007957 6.278343 7.319342 6.869083 3.809581 0.000000 3.508656 6.056454 2.505772 1.478733 4.980696 5.687865 6.953872 7.933551 7.424900 4.580156 1.551978 0.000000 5.104439 3.619513 5.038414 8.664508 2.458520 2.440221 1.412072 2.662691 3.731246 2.818598 6.500170 7.209928 0.000000 6.351837 3.642733 7.419439 10.715025 5.481810 3.721353 2.642883 1.415328 2.469862 5.031305 8.728364 9.326390 3.456912 0.000000 5.108766 2.546747 6.955663 9.621356 6.052486 3.653978 3.676534 2.493143 1.410993 5.001682 7.940542 8.425344 5.051949 2.883536 0.000000 1.284688 3.062528 1.369041 4.637487 2.472034 2.524852 3.854418 4.828708 4.426663 1.499475 2.492663 3.306725 4.318064 6.239967 5.592800 0.000000 4.779900 4.126016 4.098676 7.735450 1.367982 2.747871 2.426918 3.861902 4.652442 2.355023 5.556153 6.301409 1.417236 4.828298 6.049240 3.726796 0.000000 6.983067 4.193650 8.371124 11.461305 6.696146 4.671871 3.856324 2.432746 2.808143 6.062604 9.585204 10.132461 4.829356 1.409716 2.474278 7.101507 6.167393 0.000000 6.454393 3.767080 8.167084 10.966883 6.929896 4.640066 4.249109 2.822634 2.412949 6.045334 9.235741 9.729993 5.475350 2.464459 1.410821 6.824839 6.673680 1.424974 0.000000 5.332407 7.892941 4.934490 1.476789 7.389641 7.800257 9.113695 9.922641 9.213925 6.867388 3.783817 2.467054 9.505007 11.289960 9.996173 5.535070 8.684016 11.930509 11.341572 0.000000 5.796580 8.444881 4.451194 1.476319 6.937113 8.010192 9.235004 10.300238 9.831055 6.788307 3.176912 2.467365 9.325360 11.697393 10.836086 5.546542 8.237380 12.547467 12.154773 2.447878 0.000000 2.125873 1.025668 4.160431 6.685837 4.160464 2.103060 3.276568 3.319865 2.212674 2.816845 4.993169 5.519183 4.505707 4.605696 2.986263 2.803962 4.803407 5.004526 4.350055 7.183830 7.885688 0.000000 2.609099 5.329559 2.101435 2.762021 4.733955 5.106405 6.464821 7.352898 6.726262 4.097252 1.103024 2.166818 6.876685 8.764383 7.671065 2.651530 6.086664 9.499880 9.015737 3.913009 3.645408 4.698391 0.000000 3.890241 6.360906 2.097406 2.747075 4.591653 5.767235 6.945883 8.078665 7.735108 4.477625 1.104503 2.200684 6.998282 9.470809 8.855237 3.332991 5.915621 10.397265 10.120912 4.193487 2.884069 5.944215 1.789879 0.000000 4.101896 6.362948 2.709186 2.167434 4.771773 5.808002 6.934856 8.014910 7.677563 4.628940 2.194634 1.120438 7.011410 9.369895 8.764300 3.621233 6.008159 10.270514 9.998224 2.970055 2.660801 5.974884 3.091035 2.599852 0.000000 2.988704 5.445598 2.761599 2.111526 5.015170 5.273032 6.581039 7.411531 6.779406 4.373214 2.157968 1.104628 7.016688 8.787106 7.678712 3.093288 6.292516 9.489172 8.996871 2.533120 3.388848 4.836515 2.438690 3.085259 1.790997 0.000000 6.188421 4.506975 6.088496 9.710115 3.431205 3.454713 2.197699 3.045216 4.345477 3.911445 7.554711 8.250493 1.094420 3.392174 5.537245 5.410666 2.179605 4.800779 5.697989 10.544865 10.326554 5.453794 7.955629 8.007802 7.992512 8.069308 0.000000 7.086653 4.500907 7.879294 11.305369 5.658743 4.297251 2.986039 2.187953 3.470676 5.466728 9.257179 9.878631 3.349899 1.095575 3.979076 6.805948 4.766948 2.179632 3.458226 11.936234 12.197568 5.504776 9.389029 9.925862 9.823589 9.415773 2.940590 0.000000 5.010606 2.880266 7.091450 9.412367 6.599389 4.190282 4.514747 3.490622 2.190937 5.414472 7.906746 8.328726 5.921929 3.978194 1.094670 5.726632 6.785784 3.468708 2.186472 9.691884 10.702104 2.939409 7.514532 8.865299 8.780720 7.515071 6.505471 5.073718 0.000000 3.218347 4.833665 1.027640 4.404831 2.221954 3.869978 4.818771 6.106335 6.077814 2.460737 2.193789 3.114700 4.672111 7.440359 7.371432 2.028530 3.529336 8.518276 8.483752 5.579542 4.785713 4.775166 2.999479 2.420239 2.976106 3.521121 5.651247 7.762445 7.641498 0.000000 5.707057 5.220858 4.669955 8.197290 2.090009 3.841765 3.427545 4.812593 5.707655 3.321622 6.069635 6.800485 2.185655 5.628624 7.091657 4.561877 1.094843 7.011782 7.635125 9.199673 8.525216 5.885129 6.713743 6.267311 6.377183 6.925852 2.515933 5.392594 7.859730 3.910167 0.000000 8.077547 5.287997 9.427467 12.543743 7.639652 5.717013 4.791495 3.428595 3.902965 7.090496 10.662302 11.205770 5.609298 2.173712 3.455126 8.174285 6.995764 1.095068 2.181450 13.001145 13.621535 6.095414 10.589004 11.460722 11.315734 10.561996 5.401768 2.509858 4.359452 9.534919 7.759215 0.000000 7.267581 4.692961 9.109809 11.745060 7.997787 5.672630 5.343018 3.918213 3.409518 7.065860 10.108773 10.563619 6.568185 3.447907 2.168425 7.751642 7.768480 2.180994 1.095761 12.043463 12.984000 5.141882 9.820702 11.020108 10.881358 9.779290 6.759826 4.351210 2.510563 9.482149 8.730505 2.496745 0.000000 4.835369 7.298593 4.936440 2.120539 7.315701 7.381152 8.725827 9.398923 8.575796 6.611579 3.916441 2.691717 9.267856 10.744036 9.246322 5.266473 8.591508 11.279742 10.599487 1.103964 3.398967 6.522630 3.843672 4.560058 3.362911 2.302454 10.320062 11.460175 8.864548 5.709966 9.219844 12.345625 11.241140 0.000000 5.845537 8.233079 5.299684 2.181663 7.528352 8.057969 9.288020 10.129623 9.510708 7.117131 4.328940 2.832371 9.596275 11.463176 10.327806 5.920360 8.754559 12.143174 11.624660 1.119976 2.799884 7.607375 4.674439 4.724778 2.920977 2.877634 10.592507 12.056378 10.086510 5.811951 9.205171 13.191171 12.346810 1.800794 0.000000 6.221266 8.845472 5.836902 2.119963 8.383670 8.797932 10.136974 10.930026 10.173356 7.860044 4.562190 3.412745 10.540046 12.304471 10.909092 6.480333 9.698913 12.913832 12.274268 1.105272 2.671818 8.087998 4.569621 4.815956 3.943248 3.570767 11.588506 12.971830 10.544383 6.485236 10.198733 13.989724 12.942886 1.786702 1.797894 0.000000 6.620003 9.336415 5.440729 2.120152 7.993281 8.983209 10.245567 11.270569 10.729717 7.792773 4.080925 3.413219 10.380879 12.675539 11.675393 6.491160 9.306621 13.479811 13.021324 2.671135 1.104664 8.711101 4.347831 3.748966 3.718005 4.213828 11.393123 13.210385 11.469946 5.825896 9.602745 14.561879 13.812881 3.660156 3.118016 2.416722 0.000000 6.302940 8.804053 4.798144 2.174422 7.030592 8.271187 9.408788 10.525292 10.156544 7.023777 3.747464 2.822556 9.391216 11.893143 11.209478 5.922822 8.257952 12.797551 12.484401 2.792796 1.120671 8.326189 4.423987 3.479937 2.561237 3.710605 10.344206 12.330168 11.141932 4.965932 8.453693 13.851284 13.342473 3.812823 2.681688 3.116985 1.800973 0.000000 5.699668 8.312703 4.083270 2.131154 6.520245 7.775241 8.958362 10.091155 9.702524 6.484637 2.854710 2.707159 8.961382 11.486958 10.772099 5.303736 7.808865 12.396923 12.071034 3.406100 1.103924 7.813690 3.376474 2.208502 2.893460 3.762048 9.945303 11.940479 10.699567 4.304486 8.035252 13.466156 12.938358 4.231669 3.825751 3.663711 1.781506 1.798770 0.000000 C16H18N4O 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 0 264.19739999999985 AuxInfo=1/0/N:20,21,18,19,14,15,13,17,11,12,8,7,9,6,10,16,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1/rA:39O1NNNN2C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s5s6;s3;s4s11;s7;s8;s9;s1s3s10;s5s13;s14;s15s18;s4;s4;s2;s11;s11;s12;s12;s13;s14;s15;s3;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7499174 0.1218981 0.1078462 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= 13203 NPrTT= 67656 LenC2= 10792 LenP2D= 34064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.15D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 231 231 231 231 231 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -913.255961755039 -913.201655045114 0.054306709924 -913.433910200117 -0.232255155002 -913.492812967381 -0.058902767264 -913.560855940174 -0.068042972794 -913.568059204986 -0.007203264812 -913.569469201433 -0.001409996447 -913.569648924394 -0.000179722961 -913.569662910107 -0.000013985713 -913.569737685181 -0.000074775074 -913.569737380935 0.000000304246 -913.569738097539 -0.000000716604 -913.569738183407 -0.000000085869 -913.569738211850 -0.000000028443 -913.569738215517 -0.000000003667 -913.569738215753 -0.000000000236 -913.569738215755 -0.000000000002 -913.569738215752 0.000000000003 -913.569738216 18 9.090805750708e+02 -5.196262372650e+03 1.838755538169e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063906. 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= 30381 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= 1.28D-14 1.00D-09 XBig12= 7.38D+02 1.24D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.03D+02 2.52D+00. 117 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.16D+00 1.01D-01. 117 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 6.14D-04 2.54D-03. 79 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 8.32D-08 2.37D-05. 13 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 7.78D-12 2.64D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.11D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 562 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.999 31.377 226.363 -14.713 11.562 107.535 556.278 71.666 502.683 -41.684 44.605 173.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3060.100S 2017-10-15T18:04:31.000+02:00 -18.73389 -14.04273 -14.02082 -14.00897 -13.98787 -9.99973 -9.95639 -9.95404 -9.95095 -9.93765 -9.92989 -9.92762 -9.92403 -9.92018 -9.91595 -9.91593 -9.91495 -9.91463 -9.90980 -9.90847 -9.90757 -0.94327 -0.90939 -0.86876 -0.84298 -0.82935 -0.77633 -0.74341 -0.70903 -0.68387 -0.68012 -0.67000 -0.63442 -0.61816 -0.59600 -0.57020 -0.55887 -0.54751 -0.52481 -0.51484 -0.49743 -0.48653 -0.47039 -0.44994 -0.43968 -0.42613 -0.41878 -0.40980 -0.40929 -0.40306 -0.39629 -0.39554 -0.38694 -0.37003 -0.36767 -0.36596 -0.35341 -0.34421 -0.34342 -0.33837 -0.32641 -0.32215 -0.32014 -0.31459 -0.30979 -0.30470 -0.29659 -0.27410 -0.24001 -0.22863 -0.21861 -0.21350 -0.20532 -0.19392 -0.15825 -0.09132 -0.05269 -0.02739 -0.02118 0.02122 0.06993 0.07552 0.08913 0.09125 0.09982 0.10371 0.10600 0.10788 0.11831 0.12261 0.12370 0.12459 0.12660 0.13706 0.14452 0.14767 0.15197 0.15843 0.16210 0.16645 0.17210 0.18171 0.18796 0.19356 0.19548 0.20091 0.21022 0.21134 0.21643 0.21862 0.22778 0.23296 0.23973 0.24251 0.25327 0.25638 0.25960 0.26578 0.27738 0.27832 0.28219 0.28557 0.29658 0.30490 0.30745 0.31816 0.32247 0.32923 0.33195 0.33632 0.34189 0.34860 0.35040 0.35502 0.36198 0.36516 0.36807 0.37071 0.37334 0.37631 0.38253 0.38719 0.39673 0.39923 0.40390 0.41390 0.41908 0.42578 0.43008 0.44065 0.44520 0.45848 0.46100 0.46716 0.47972 0.49185 0.50411 0.52387 0.53684 0.54127 0.55922 0.57727 0.59130 0.59579 0.59888 0.61600 0.61833 0.62657 0.63255 0.64491 0.65857 0.68007 0.68894 0.69647 0.71298 0.73285 0.74884 0.78138 0.79603 0.80548 0.82237 0.82664 0.83567 0.85209 0.87013 0.89726 0.91018 0.91578 0.93229 0.93771 0.94508 0.95896 0.96869 0.97927 0.99024 0.99300 1.00125 1.02524 1.03823 1.06298 1.07655 1.08855 1.09009 1.12197 1.12830 1.13145 1.13861 1.15837 1.16224 1.17600 1.19250 1.20298 1.22293 1.24278 1.25107 1.28557 1.29716 1.34185 1.38511 1.44683 1.46199 1.48524 1.50142 1.52565 1.71026 22.27216 22.45461 22.50668 22.51524 22.53274 22.56366 22.57023 22.58365 22.59419 22.63130 22.64026 22.66996 22.67724 22.71704 22.75876 22.79520 31.50030 31.52242 31.52738 31.54281 41.56583 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 N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.325190 -0.464497 -0.351240 -0.087170 -0.057599 0.122915 0.253848 0.179459 0.229646 -0.126335 -0.388398 -0.330085 -0.305933 -0.389134 -0.369133 0.205100 -0.397669 -0.254675 -0.206166 -0.617689 -0.616001 0.368393 0.255647 0.219001 0.179980 0.245005 0.236625 0.237313 0.244875 0.338086 0.240376 0.226695 0.226711 0.233744 0.187586 0.220762 0.226564 0.188746 0.219835 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 O N N N N C C C C C C C C C C C C C C C C -0.325190 -0.096104 -0.013154 -0.087170 -0.057599 0.122915 0.253848 0.179459 0.229646 -0.126335 0.086251 0.094899 -0.069308 -0.151821 -0.124257 0.205100 -0.157293 -0.027980 0.020545 0.024404 0.019145 0.00000 -1.61455433e-01 4.49855913e-01 4.81487032e-01 3.28998515e+02 3.13767600e+01 2.26363478e+02 -1.47130105e+01 1.15620553e+01 1.07534898e+02 -6.5881 -0.0005 0.0005 0.0009 0.8867 6.2753 18.1034 29.5935 31.7948 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8890 29.5908 31.7692 68.3808 84.4568 105.8584 108.6685 121.7067 175.9355 191.5340 211.3003 220.6227 227.0424 259.8288 283.0671 294.4338 318.7803 353.8237 381.9607 392.0218 415.1874 436.3520 474.1918 487.9597 502.7256 561.4799 574.1662 577.4860 609.0941 626.4504 684.7025 708.0220 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