Gaussian 09 GINC-KIMIK2032 CBGUSER 000291401 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.2108999999998 0 1 AuxInfo=1/0/N:24,21,19,7,20,18,17,15,9,8,14,12,23,16,13,11,10,22,6,5,4,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:45OOO1NNN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s1;s2;s10;s4s12;s11;s10;s14;s11;s13;s15s18;s16;s17s20;s5s6s16;s3s4;s23;s7;s7;s8;s8;s9;s9;s12;s14;s15;s17;s18;s19;s20;s21;s4;s24;s24;s24;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7662.inp" -scrdir="/scratch/" chk=000291401.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 000291401 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 23 24 24 24 8 10 9 11 23 13 23 39 22 43 44 22 45 8 9 25 26 27 28 29 30 12 15 14 17 13 31 18 16 32 19 33 20 22 21 34 19 35 36 21 37 38 24 40 41 42 1.4638 1.3718 1.4643 1.3737 1.2119 1.429 1.4179 1.0225 1.4285 1.0093 1.0081 1.2912 1.014 1.5254 1.5251 1.112 1.1126 1.1045 1.1028 1.1027 1.1047 1.408 1.4014 1.4117 1.4003 1.3955 1.0948 1.4182 1.3918 1.0887 1.3995 1.0823 1.4061 1.4989 1.4001 1.0845 1.3917 1.0841 1.0915 1.3947 1.0883 1.0906 1.5045 1.0978 1.1038 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 8 9 13 13 23 22 22 43 22 8 8 8 9 9 25 1 1 1 7 7 27 2 2 2 7 7 29 1 1 12 2 2 14 10 10 13 4 4 12 11 11 16 10 10 19 14 14 20 11 11 21 13 13 19 15 15 18 16 16 21 17 17 20 5 5 6 3 3 4 23 23 23 40 40 41 1 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 10 11 23 39 39 43 44 44 45 9 25 26 25 26 26 7 27 28 27 28 28 7 29 30 29 30 30 12 15 15 14 17 17 13 31 31 12 18 18 16 32 32 19 33 33 20 22 22 21 34 34 19 35 35 18 36 36 21 37 37 20 38 38 6 16 16 4 24 24 40 41 42 41 42 42 118.5585 118.4004 126.3242 115.4448 118.2306 117.7122 117.7543 112.7331 120.2122 112.3944 109.4645 109.3635 109.5092 109.3563 106.5831 102.7927 109.1852 108.229 112.798 112.6021 110.8024 102.9209 107.9566 109.4469 112.6673 112.6535 110.7768 112.4846 125.158 122.3571 112.6432 125.4998 121.8545 118.1797 119.6705 122.1498 122.3705 116.9352 120.6942 118.2114 119.8697 121.8942 117.961 122.0331 120.0054 121.0324 119.3657 119.6002 118.3693 121.7586 119.8692 119.2916 120.825 119.8833 121.5162 119.0785 119.4053 119.5136 119.9175 120.5617 121.0159 119.2528 119.7313 126.0152 113.7925 120.0764 122.795 123.8315 113.3735 112.625 109.6174 112.5974 106.7511 108.1777 106.7428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 10 10 10 8 8 11 11 11 9 9 23 23 39 39 13 13 39 39 43 43 44 44 45 45 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 1 1 15 15 1 1 12 12 2 2 17 17 2 2 14 14 10 10 31 31 4 4 12 12 11 11 32 32 10 10 33 33 14 14 22 22 14 14 20 20 11 11 34 34 13 13 35 35 16 16 37 37 3 3 3 4 4 4 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 8 8 8 10 10 9 9 9 11 11 13 13 13 13 23 23 23 23 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 13 13 13 13 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 19 19 19 19 21 21 21 21 24 24 24 24 24 24 7 27 28 12 15 7 29 30 14 17 12 18 12 18 3 24 3 24 6 16 6 16 5 16 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 13 31 13 31 19 33 19 33 16 32 16 32 21 34 21 34 4 18 4 18 19 35 19 35 20 22 20 22 18 36 18 36 21 37 21 37 5 6 5 6 20 38 20 38 15 36 15 36 17 38 17 38 40 41 42 40 41 42 -176.5425 -56.5612 64.1355 179.3954 -0.7547 -173.2819 67.3784 -53.2773 178.0553 -2.5046 -0.4057 179.5946 179.8308 -0.1689 0.0935 -179.9093 179.8511 -0.1517 164.2005 -19.7399 23.8761 -160.0644 -3.1031 -178.9361 79.3257 -38.1248 -164.4433 -158.7551 83.7943 -42.5241 -42.3279 -159.7784 73.9031 83.1367 -160.8489 -34.6308 -38.7571 77.2572 -156.5246 -155.2056 -39.1912 87.0269 179.9281 -0.0991 0.0734 -179.9537 -179.9089 0.3576 -0.0731 -179.8066 179.6298 -2.1452 0.1664 178.3914 -179.9278 0.6899 -0.5362 -179.9185 179.9251 -0.0752 -0.0471 179.9526 -179.9207 -0.0246 0.0795 179.9757 0.0882 -179.4321 -178.0989 2.3808 0.0761 -179.9011 179.8152 -0.1619 0.0387 179.0639 179.5579 -1.4169 120.5673 -63.1155 -58.96 117.3572 0.6632 -179.294 -179.9425 0.1003 -0.08 179.897 -179.9772 -0.0001 -0.4241 179.5328 -179.4429 0.5141 118.8387 0.1511 -118.5086 -61.1584 -179.846 61.4942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 13028 LenP2D= 39818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.79D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.00430 0.00543 0.00665 0.00756 0.00847 0.01164 0.01308 0.01377 0.01384 0.01453 0.01737 0.01752 0.01795 0.01961 0.02004 0.02020 0.02033 0.02041 0.02058 0.02060 0.02080 0.02083 0.02085 0.02102 0.02109 0.02126 0.02128 0.02131 0.02152 0.02160 0.03030 0.03629 0.03640 0.03716 0.04917 0.05489 0.05500 0.05788 0.05919 0.07154 0.07499 0.08316 0.10838 0.10877 0.12316 0.13414 0.13518 0.14663 0.15337 0.15834 0.15996 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16009 0.16012 0.16046 0.16152 0.16317 0.21961 0.21992 0.22000 0.22045 0.22675 0.22941 0.23400 0.23453 0.23497 0.23690 0.24366 0.24797 0.24859 0.25000 0.25000 0.25003 0.25489 0.25886 0.28090 0.29872 0.30098 0.31732 0.32331 0.32396 0.32537 0.33139 0.33185 0.33254 0.33375 0.33390 0.33730 0.33938 0.33962 0.34648 0.34745 0.34953 0.35019 0.35416 0.35480 0.35677 0.35746 0.36446 0.37490 0.39536 0.40599 0.41069 0.41423 0.41785 0.41978 0.43675 0.43941 0.44421 0.44913 0.45220 0.45331 0.45667 0.45896 0.46178 0.46311 0.46519 0.47334 0.49643 0.50390 0.52797 0.67983 0.91112 RFO step: Lambda=-7.05405354D-07. 1 2 3 0.00203259 0.00000181 0.00000000 0.00000096 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.79040 2.65068 2.79132 2.65114 2.39046 2.69356 2.64188 1.93287 2.64687 1.92259 1.92327 2.49282 1.96778 2.89177 2.89191 2.09012 2.09001 2.09263 2.09508 2.09530 2.09254 2.67562 2.67779 2.67059 2.68120 2.66967 2.06092 2.69299 2.66680 2.06604 2.67203 2.06519 2.68925 2.83963 2.67018 2.06649 2.65671 2.07332 2.07020 2.66437 2.07049 2.07055 2.89283 2.09008 2.07744 2.09006 2.06304 2.06142 2.25330 2.00594 2.02395 2.11811 2.09602 2.05978 1.97864 1.96617 1.90317 1.90296 1.90339 1.90205 1.88441 1.85383 1.92075 1.91159 1.92922 1.93675 1.91106 1.85558 1.91105 1.92089 1.93631 1.92812 1.91128 1.99796 2.16597 2.11925 2.01364 2.16774 2.10179 2.07957 2.09656 2.10706 2.14274 2.04332 2.09713 2.10045 2.10476 2.07794 2.06724 2.12271 2.09322 2.08615 2.06409 2.13294 2.07534 2.11826 2.08952 2.08719 2.09881 2.09719 2.11600 2.08194 2.08524 2.08951 2.11121 2.08116 2.11300 2.07948 2.09064 2.19521 2.01497 2.07300 2.16100 2.14116 1.98103 1.94382 1.89410 1.94301 1.89748 1.88734 1.89714 -3.10612 -1.01742 1.08435 -3.13806 0.00032 -3.09911 1.09117 -1.01063 -3.13925 -0.00394 0.00587 -3.13664 -3.13312 0.00755 0.00239 -3.13939 3.14136 -0.00042 2.95055 -0.19335 -0.04223 3.09705 -0.03556 3.10841 1.17774 -0.90542 -3.02917 -2.98976 1.21027 -0.91348 -0.93612 -3.01928 1.14016 1.18521 -3.02155 -0.89856 -0.93036 1.14607 -3.01413 -2.98360 -0.90718 1.21581 3.13994 -0.00173 0.00147 -3.14020 -3.14012 0.00741 -0.00195 -3.13761 3.13503 -0.01585 -0.00054 3.13177 3.13651 0.00704 -0.01167 -3.14114 3.14012 -0.00052 -0.00139 3.14115 -3.14059 -0.00044 0.00011 3.14026 0.01256 -3.13142 -3.11989 0.01932 0.00152 -3.13814 3.13728 -0.00238 -0.01226 3.07392 3.13181 -0.06520 2.76334 -0.38039 -0.38070 2.75875 0.01197 -3.11762 -3.14154 0.01205 -0.00062 3.13904 -3.14077 -0.00112 -0.00006 3.12945 -3.08719 0.04232 2.09491 0.00680 -2.08040 -1.04650 -3.13461 1.06137 -0.00005 0.00000 -0.00005 -0.00001 0.00021 0.00003 -0.00005 0.00001 -0.00007 -0.00002 -0.00008 0.00011 0.00008 -0.00002 -0.00005 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00003 -0.00004 -0.00011 -0.00002 -0.00005 0.00004 0.00000 -0.00002 -0.00003 -0.00001 -0.00004 0.00001 -0.00002 -0.00002 -0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00016 -0.00014 0.00011 -0.00005 -0.00006 -0.00008 0.00005 0.00003 -0.00002 -0.00004 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00007 0.00002 0.00000 0.00003 0.00006 -0.00004 -0.00005 -0.00001 0.00004 0.00007 -0.00002 -0.00003 0.00002 -0.00008 0.00006 0.00002 -0.00005 0.00003 -0.00001 0.00002 -0.00001 0.00006 0.00000 -0.00005 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00003 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0.00008 -0.00004 -0.00002 0.00009 -0.00003 -0.00014 -0.00011 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00005 0.00005 -0.00013 -0.00008 -0.00011 0.00004 0.00001 0.00000 -0.00003 0.00014 -0.00001 -0.00003 0.00013 -0.00003 -0.00009 -0.00002 -0.00060 -0.00053 0.00028 -0.00003 -0.00026 -0.00030 0.00002 -0.00003 -0.00011 -0.00007 0.00010 -0.00005 0.00000 -0.00007 0.00010 -0.00021 -0.00010 0.00004 0.00008 0.00036 -0.00018 -0.00009 0.00001 0.00005 0.00040 -0.00018 -0.00019 0.00011 -0.00018 0.00008 0.00015 -0.00014 0.00000 0.00006 -0.00007 0.00001 0.00011 0.00006 -0.00017 0.00005 -0.00003 -0.00003 -0.00008 0.00000 0.00008 0.00002 -0.00005 0.00003 -0.00005 -0.00003 0.00008 0.00008 -0.00016 0.00008 0.00003 -0.00008 0.00005 -0.00009 -0.00003 0.00009 0.00008 -0.00003 -0.00006 0.00032 -0.00015 -0.00017 0.00014 -0.00011 -0.00003 -0.00013 0.00002 -0.00030 0.00017 0.00014 0.00011 -0.00062 -0.00070 -0.00096 0.00126 0.00164 -0.00185 -0.00228 -0.00209 0.00224 0.00353 0.00030 0.00025 0.00025 0.00020 -0.00013 0.00014 -0.00008 0.00019 -0.00153 -0.00122 0.00097 0.00128 0.00021 -0.00011 0.00022 0.00042 0.00035 0.00024 0.00044 0.00037 0.00039 0.00058 0.00051 0.00080 0.00098 0.00089 0.00073 0.00091 0.00082 0.00065 0.00083 0.00074 0.00039 0.00044 0.00003 0.00007 -0.00040 -0.00032 0.00000 0.00008 0.00128 0.00023 0.00005 -0.00101 -0.00066 -0.00083 0.00069 0.00053 -0.00008 -0.00003 -0.00013 -0.00008 0.00006 0.00011 0.00001 0.00006 -0.00102 0.00004 0.00002 0.00108 -0.00002 -0.00001 -0.00010 -0.00008 0.00125 0.00072 0.00015 -0.00038 -0.00090 -0.00061 0.00019 0.00048 -0.00046 -0.00017 -0.00029 0.00000 0.00002 0.00000 -0.00003 -0.00005 -0.00052 -0.00081 0.00001 -0.00028 0.00147 0.00133 0.00136 0.00121 0.00106 0.00110 -0.00009 0.00007 -0.00007 0.00006 0.00030 -0.00004 -0.00021 0.00004 -0.00015 -0.00005 -0.00014 0.00018 0.00028 -0.00006 -0.00016 0.00001 0.00002 0.00010 -0.00003 -0.00001 0.00009 -0.00011 -0.00020 -0.00007 -0.00007 0.00007 0.00003 -0.00005 -0.00009 -0.00002 -0.00008 0.00003 -0.00004 -0.00005 -0.00010 0.00002 0.00001 -0.00003 -0.00004 0.00007 -0.00004 -0.00004 0.00010 -0.00004 -0.00013 -0.00003 -0.00059 -0.00052 0.00032 -0.00008 -0.00024 -0.00063 0.00030 0.00019 -0.00025 -0.00015 0.00018 -0.00004 -0.00006 0.00004 0.00004 -0.00024 0.00000 0.00004 0.00012 0.00038 -0.00030 -0.00012 -0.00001 0.00014 0.00045 -0.00017 -0.00028 0.00007 -0.00024 0.00017 0.00008 -0.00015 0.00007 0.00000 0.00013 -0.00013 0.00006 0.00009 -0.00015 -0.00003 -0.00013 0.00015 -0.00012 0.00003 0.00009 0.00007 -0.00002 -0.00005 -0.00007 -0.00001 0.00007 0.00006 -0.00013 0.00007 0.00004 -0.00008 0.00004 -0.00011 -0.00038 0.00045 0.00009 -0.00007 -0.00002 0.00045 -0.00005 -0.00040 0.00014 -0.00036 0.00022 -0.00011 -0.00018 -0.00022 0.00022 0.00013 0.00018 0.00002 0.00003 -0.00032 0.00043 0.00067 -0.00042 -0.00088 -0.00062 0.00064 0.00170 -0.00006 -0.00010 0.00003 -0.00001 -0.00032 0.00045 -0.00041 0.00036 -0.00310 -0.00083 -0.00199 0.00028 0.00084 -0.00150 -0.00006 0.00001 0.00005 -0.00011 -0.00004 0.00000 0.00001 0.00008 0.00012 0.00105 0.00121 0.00104 0.00096 0.00112 0.00096 0.00093 0.00108 0.00092 0.00027 0.00029 0.00004 0.00006 -0.00028 -0.00028 -0.00003 -0.00002 0.00110 -0.00017 0.00008 -0.00118 -0.00044 -0.00068 0.00067 0.00043 -0.00005 -0.00001 -0.00007 -0.00003 0.00002 0.00005 -0.00002 0.00001 -0.00110 -0.00010 0.00014 0.00115 0.00000 0.00000 -0.00001 -0.00001 0.00136 0.00052 0.00032 -0.00052 -0.00293 -0.00083 -0.00190 0.00020 -0.00041 -0.00009 -0.00016 0.00015 0.00003 0.00002 0.00000 -0.00001 -0.00061 -0.00093 0.00024 -0.00007 0.00132 0.00123 0.00126 0.00056 0.00047 0.00049 2.79031 2.65075 2.79125 2.65120 2.39076 2.69353 2.64167 1.93290 2.64672 1.92253 1.92314 2.49299 1.96806 2.89171 2.89175 2.09013 2.09003 2.09273 2.09505 2.09529 2.09264 2.67550 2.67758 2.67052 2.68113 2.66974 2.06095 2.69294 2.66671 2.06602 2.67195 2.06522 2.68921 2.83958 2.67008 2.06650 2.65672 2.07329 2.07016 2.66444 2.07044 2.07051 2.89293 2.09004 2.07731 2.09003 2.06245 2.06090 2.25362 2.00585 2.02371 2.11748 2.09632 2.05997 1.97839 1.96602 1.90334 1.90291 1.90333 1.90209 1.88446 1.85359 1.92075 1.91163 1.92935 1.93713 1.91076 1.85546 1.91104 1.92103 1.93676 1.92795 1.91100 1.99803 2.16573 2.11941 2.01372 2.16759 2.10186 2.07957 2.09669 2.10693 2.14280 2.04341 2.09698 2.10042 2.10463 2.07809 2.06712 2.12274 2.09331 2.08623 2.06407 2.13289 2.07528 2.11825 2.08959 2.08725 2.09868 2.09726 2.11604 2.08186 2.08528 2.08939 2.11083 2.08161 2.11309 2.07941 2.09062 2.19567 2.01492 2.07260 2.16114 2.14080 1.98124 1.94371 1.89392 1.94279 1.89769 1.88746 1.89732 -3.10610 -1.01739 1.08403 -3.13762 0.00099 -3.09953 1.09029 -1.01124 -3.13861 -0.00224 0.00581 -3.13674 -3.13310 0.00754 0.00206 -3.13894 3.14094 -0.00006 2.94745 -0.19418 -0.04422 3.09733 -0.03472 3.10691 1.17767 -0.90541 -3.02913 -2.98987 1.21023 -0.91349 -0.93611 -3.01919 1.14028 1.18626 -3.02034 -0.89752 -0.92939 1.14719 -3.01317 -2.98268 -0.90609 1.21673 3.14021 -0.00144 0.00151 -3.14014 -3.14040 0.00713 -0.00198 -3.13763 3.13612 -0.01602 -0.00046 3.13059 3.13607 0.00636 -0.01100 -3.14071 3.14007 -0.00054 -0.00146 3.14112 -3.14057 -0.00039 0.00009 3.14027 0.01145 -3.13152 -3.11975 0.02047 0.00151 -3.13814 3.13727 -0.00239 -0.01089 3.07444 3.13213 -0.06572 2.76040 -0.38122 -0.38260 2.75895 0.01157 -3.11771 3.14148 0.01220 -0.00059 3.13906 -3.14078 -0.00113 -0.00067 3.12852 -3.08695 0.04225 2.09623 0.00803 -2.07915 -1.04594 -3.13415 1.06186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000039 0.009526 0.002033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.042165e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 23 24 24 24 8 10 9 11 23 13 23 39 22 43 44 22 45 8 9 25 26 27 28 29 30 12 15 14 17 13 31 18 16 32 19 33 20 22 21 34 19 35 36 21 37 38 24 40 41 42 1.4766 1.4027 1.4771 1.4029 1.265 1.4254 1.398 1.0228 1.4007 1.0174 1.0178 1.3191 1.0413 1.5303 1.5303 1.106 1.106 1.1074 1.1087 1.1088 1.1073 1.4159 1.417 1.4132 1.4188 1.4127 1.0906 1.4251 1.4112 1.0933 1.414 1.0929 1.4231 1.5027 1.413 1.0935 1.4059 1.0972 1.0955 1.4099 1.0957 1.0957 1.5308 1.106 1.0993 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 8 9 13 13 23 22 22 43 22 8 8 8 9 9 25 1 1 1 7 7 27 2 2 2 7 7 29 1 1 12 2 2 14 10 10 13 4 4 12 11 11 16 10 10 19 14 14 20 11 11 21 13 13 19 15 15 18 16 16 21 17 17 20 5 5 6 3 3 4 23 23 23 40 40 41 1 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 10 11 23 39 39 43 44 44 45 9 25 26 25 26 26 7 27 28 27 28 28 7 29 30 29 30 30 12 15 15 14 17 17 13 31 31 12 18 18 16 32 32 19 33 33 20 22 22 21 34 34 19 35 35 18 36 36 21 37 37 20 38 38 6 16 16 4 24 24 40 41 42 41 42 42 118.2037 118.1107 129.1047 114.9316 115.9636 121.3589 120.093 118.0169 113.3677 112.6532 109.0435 109.0314 109.056 108.9797 107.9689 106.2166 110.0506 109.5261 110.5362 110.9676 109.4954 106.3167 109.4951 110.0589 110.9423 110.4732 109.5082 114.4747 124.101 121.424 115.3728 124.2024 120.4238 119.1506 120.124 120.7254 122.77 117.0734 120.1565 120.3469 120.5939 119.0571 118.4441 121.6224 119.9326 119.5277 118.2637 122.2085 118.9084 121.3674 119.7206 119.5869 120.253 120.1601 121.2378 119.2866 119.4755 119.7199 120.9632 119.2418 121.066 119.1456 119.7849 125.7765 115.4493 118.7741 123.8159 122.6797 113.5044 111.3727 108.5237 111.3262 108.7174 108.1364 108.698 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 10 10 10 8 8 11 11 11 9 9 23 23 39 39 13 13 39 39 43 43 44 44 45 45 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 1 1 15 15 1 1 12 12 2 2 17 17 2 2 14 14 10 10 31 31 4 4 12 12 11 11 32 32 10 10 33 33 14 14 22 22 14 14 20 20 11 11 34 34 13 13 35 35 16 16 37 37 3 3 3 4 4 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 8 8 8 10 10 9 9 9 11 11 13 13 13 13 23 23 23 23 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 13 13 13 13 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 19 19 19 19 21 21 21 21 24 24 24 24 24 7 27 28 12 15 7 29 30 14 17 12 18 12 18 3 24 3 24 6 16 6 16 5 16 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 13 31 13 31 19 33 19 33 16 32 16 32 21 34 21 34 4 18 4 18 19 35 19 35 20 22 20 22 18 36 18 36 21 37 21 37 5 6 5 6 20 38 20 38 15 36 15 36 17 38 17 38 40 41 42 40 41 -177.9673 -58.2939 62.1286 -179.7974 0.0184 -177.5659 62.5192 -57.9047 -179.8656 -0.2256 0.3362 -179.7164 -179.5147 0.4326 0.1367 -179.8739 179.9864 -0.0242 169.0542 -11.0781 -2.4197 177.448 -2.0376 178.0988 67.4794 -51.8768 -173.5589 -171.3004 69.3434 -52.3387 -53.6356 -172.9918 65.3261 67.9075 -173.1219 -51.4837 -53.3055 65.6651 -172.6967 -170.948 -51.9774 69.6609 179.9055 -0.099 0.0842 -179.9202 -179.9153 0.4247 -0.1118 -179.7718 179.6237 -0.9083 -0.0309 179.437 179.7085 0.4034 -0.6687 -179.9739 179.9158 -0.03 -0.0797 179.9745 -179.9427 -0.0251 0.0062 179.9237 0.7194 -179.4169 -178.7568 1.107 0.087 -179.8023 179.7529 -0.1364 -0.7022 176.1226 179.4397 -3.7356 158.3276 -21.7949 -21.8125 158.0649 0.686 -178.6262 180.0028 0.6906 -0.0355 179.8535 -179.9531 -0.0641 -0.0036 179.3042 -176.8832 2.4246 120.0295 0.3894 -119.1984 -59.9601 -179.6002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2108999999998 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7.282806 1.530258 0.000000 2.980299 1.477104 6.831930 7.464956 7.337696 6.471374 1.530333 2.547059 0.000000 1.402679 4.767334 4.283598 3.766826 9.932878 8.447422 3.729133 2.470960 4.265118 0.000000 4.760451 1.402923 8.196378 8.625192 4.880633 4.246923 3.730261 4.268347 2.470392 5.684871 0.000000 2.370188 5.737453 2.918113 2.491458 10.674424 9.368903 4.760976 3.732085 5.083089 1.415875 6.479854 0.000000 3.675906 6.934683 3.001561 1.425373 11.489528 10.097673 6.080007 4.907940 6.417960 2.439094 7.607010 1.412730 0.000000 5.744693 2.380022 9.254111 9.435680 3.708742 2.843593 4.774660 5.103801 3.737552 6.496529 1.413213 7.375841 8.370989 0.000000 2.490825 5.251306 5.365796 4.266885 10.064160 8.309192 4.395462 2.897822 5.074763 1.417024 6.195397 2.470775 2.842923 6.748869 0.000000 6.943173 3.689972 10.013782 10.257025 2.455343 2.430321 6.095729 6.438851 4.918985 7.624458 2.450286 8.371820 9.297246 1.411210 7.898711 0.000000 5.239581 2.493808 7.946942 8.705627 5.127802 5.095468 4.397618 5.075837 2.899344 6.187999 1.418831 6.719428 7.869048 2.457844 6.931049 2.844695 0.000000 4.217760 7.285616 4.401464 2.431354 11.610748 9.988796 6.520220 5.143616 6.992450 2.818319 8.004926 2.459550 1.425069 8.576839 2.457147 9.531415 8.474859 0.000000 3.749612 6.539832 5.389613 3.724280 10.928944 9.131065 5.798625 4.310382 6.409152 2.432273 7.366455 2.828912 2.446565 7.827608 1.413975 8.875941 8.046787 1.405869 0.000000 7.277963 4.226586 9.803947 10.316956 2.901523 3.709099 6.528146 7.000378 5.148877 8.002515 2.826680 8.553102 9.505961 2.448722 8.483674 1.423091 2.457750 9.922359 9.442353 0.000000 6.522730 3.755216 8.810895 9.577906 4.296197 4.861664 5.800816 6.408959 4.311243 7.352595 2.438839 7.788869 8.835974 2.817625 8.043060 2.450004 1.413000 9.426700 9.056854 1.409926 0.000000 8.082914 4.877830 11.239474 11.272857 1.400661 1.319141 7.257908 7.471603 6.228720 8.647017 3.809780 9.460644 10.277954 2.501566 8.720343 1.502667 4.346744 10.347037 9.605902 2.561790 3.843599 0.000000 5.295347 8.394739 1.264977 1.398023 12.752526 11.740549 7.554768 6.739710 7.630808 4.484905 8.868810 3.073562 2.549492 9.807681 5.293100 10.561683 8.734383 3.778453 4.984600 10.441363 9.562815 11.687394 0.000000 6.825477 9.865882 2.456565 2.450494 13.956302 13.013992 9.079590 8.266001 9.115314 5.974459 10.264595 4.575294 3.841037 11.174859 6.671874 11.844619 10.051973 4.837175 6.169175 11.652297 10.781113 12.943067 1.530819 0.000000 3.367539 2.578962 7.927425 8.227352 8.391647 7.123399 1.106046 2.160909 2.161137 4.590085 3.936053 5.736303 7.002241 4.784219 5.020165 6.147037 4.792286 7.302544 6.432491 6.732138 6.150379 7.186545 8.604507 10.133107 0.000000 2.578887 3.368218 6.556966 7.189852 9.405626 8.329042 1.105988 2.160709 2.160107 3.933758 4.589478 4.767481 6.129316 5.746326 4.787237 7.014809 5.020119 6.719475 6.142346 7.307284 6.431161 8.244804 7.360987 8.862396 1.789221 0.000000 2.127886 2.614021 6.712090 6.440550 7.964631 6.322065 2.181025 1.107373 2.748155 2.757694 3.785100 4.075447 5.104710 4.377801 2.832656 5.706228 4.783935 5.152174 4.186125 6.411052 6.013306 6.616456 7.095992 8.597983 2.569077 3.084847 0.000000 2.122234 3.921886 6.697346 6.450930 9.642458 8.002394 2.187468 1.108667 3.507730 2.777186 5.258733 4.082183 5.121367 5.995888 2.879466 7.366490 6.135470 5.184617 4.231622 8.017142 7.473759 8.307003 7.093519 8.597624 2.465068 2.548421 1.809660 0.000000 3.913035 2.122356 7.427466 8.306801 7.465250 6.891163 2.187306 3.507249 1.108788 5.252457 2.778655 5.968574 7.340213 4.085537 6.132410 5.131558 2.883729 8.004872 7.470941 5.192596 4.236385 6.490997 8.337161 9.791519 2.550867 2.461569 3.802948 4.354077 0.000000 2.602383 2.128382 5.862779 6.613914 7.563027 6.784034 2.180256 2.744273 1.107327 3.776376 2.754151 4.350031 5.678917 4.074793 4.776862 5.111152 2.829734 6.396681 6.006367 5.150391 4.178884 6.483068 6.687918 8.142646 3.084359 2.569451 2.965920 3.798534 1.809862 0.000000 2.566076 5.768900 2.217484 2.753848 10.768040 9.675289 4.755120 4.040697 4.912478 2.178076 6.435492 1.090591 2.181643 7.476955 3.454567 8.419266 6.462462 3.452727 3.919461 8.434720 7.523290 9.621524 2.801289 4.324590 5.812481 4.595496 4.521840 4.513745 5.656358 4.062349 0.000000 5.797474 2.591516 9.643197 9.601095 4.018083 2.503062 4.791587 4.954964 4.065709 6.471381 2.182933 7.498628 8.437235 1.093300 6.509436 2.164604 3.451277 8.474796 7.578450 3.435303 3.910818 2.679220 10.111525 11.507107 4.635249 5.846587 4.107995 5.707469 4.537229 4.538553 7.740047 0.000000 2.786039 4.907190 6.383942 5.359329 9.686127 7.790860 4.116471 2.595262 4.922730 2.196862 5.939847 3.466644 3.935710 6.362706 1.092852 7.583297 6.863814 3.441803 2.176182 8.323753 7.996949 8.306938 6.372911 7.763149 4.522767 4.659967 2.332266 2.400318 5.982882 4.857848 4.364674 5.970358 0.000000 4.889896 2.785890 7.297864 8.300503 6.193169 6.165697 4.113959 4.917954 2.593154 5.925551 2.196392 6.323994 7.545539 3.455783 6.855681 3.938150 1.093537 8.305251 7.990207 3.442560 2.173590 5.440275 8.192997 9.504230 4.660610 4.518051 4.859554 5.978695 2.400774 2.326892 5.913947 4.366170 6.899911 0.000000 5.314654 8.317281 4.908802 2.646165 12.374741 10.727885 7.611869 6.218299 8.070833 3.915468 8.984569 3.453773 2.193177 9.488851 3.448678 10.385098 9.442683 1.097154 2.174886 10.776102 10.329355 11.130449 4.040624 4.789701 8.376762 7.810425 6.180530 6.215195 9.087227 7.455949 4.361954 9.367055 4.342706 9.298168 0.000000 4.651865 7.134301 6.425637 4.596120 11.218990 9.272093 6.495391 4.969739 7.162066 3.425774 7.957792 3.924411 3.438572 8.260572 2.171392 9.297805 8.754699 2.166159 1.095503 9.982513 9.726047 9.881482 5.924089 6.997720 6.999024 6.918297 4.710819 4.765558 8.243426 6.857795 5.014962 7.887192 2.495200 8.796868 2.496148 0.000000 8.286433 5.321005 10.524281 11.054998 2.629334 4.061720 7.614538 8.065257 6.217327 8.952262 3.921092 9.428375 10.318270 3.447787 9.423378 2.197735 3.441158 10.736991 10.312049 1.095654 2.167394 2.808308 11.140472 12.275940 7.826011 8.375473 7.456331 9.088177 6.224129 6.162438 9.291298 4.348030 9.294459 4.332838 11.542768 10.834394 0.000000 7.101637 4.653710 8.864119 9.838636 4.960794 5.828219 6.490706 7.150585 4.964900 7.924624 3.430014 8.197400 9.232149 3.913212 8.732110 3.443281 2.169135 9.942062 9.703791 2.173294 1.095688 4.731330 9.675652 10.809191 6.922795 6.990218 6.854060 8.234561 4.768106 4.694050 7.808782 5.006340 8.787327 2.488815 10.824395 10.435548 2.489759 0.000000 5.717606 8.886833 3.222532 1.022830 13.022762 11.716223 8.120019 6.982450 8.370738 4.514404 9.427576 3.368317 2.075330 10.151731 4.758372 10.943698 9.553713 2.528296 3.930371 11.044112 10.378877 11.880170 2.062208 2.503609 9.065362 8.106714 7.149790 7.167710 9.249047 7.540327 3.756673 10.267341 5.827814 9.205973 2.293269 4.617240 11.749562 10.654192 0.000000 7.291696 10.546743 3.184382 2.754943 14.829953 13.771211 9.584331 8.697599 9.772910 6.358848 11.047035 5.007053 4.129667 11.952066 6.932089 12.691323 10.918361 4.947206 6.306147 12.571657 11.712773 13.769360 2.191064 1.106025 10.604172 9.323284 9.074192 8.898875 10.471973 8.855565 4.877105 12.216126 8.017111 10.369418 4.753232 7.052526 13.231761 11.786996 2.552652 0.000000 7.275629 10.196038 2.563195 3.368214 14.270825 13.485859 9.404985 8.745886 9.353148 6.593868 10.540049 5.178092 4.674570 11.525717 7.442798 12.149577 10.190911 5.797039 7.078893 11.839680 10.882104 13.314926 2.149705 1.099334 10.484239 9.106387 9.141986 9.132587 9.926666 8.347857 4.712205 11.942909 8.522051 9.559731 5.839424 7.963030 12.432629 10.806790 3.572722 1.792258 0.000000 7.285387 10.122489 3.179498 2.760420 13.798760 12.878221 9.566654 8.692850 9.506581 6.356049 10.414700 5.003779 4.133208 11.224183 6.934164 11.801443 10.199972 4.956333 6.313126 11.602331 10.820064 12.823693 2.190470 1.106012 10.614730 9.460594 8.894809 9.079775 10.227779 8.509728 4.869067 11.557763 8.017955 9.739471 4.767316 7.061480 12.158092 10.842380 2.562504 1.791122 1.792029 0.000000 9.548333 6.207806 12.315866 12.645371 1.017389 3.320084 8.594827 9.047938 7.359157 10.223844 4.930772 10.898585 11.775469 3.964314 10.486195 2.630021 4.921153 12.012155 11.397150 2.597265 3.915807 2.116620 12.876229 14.065642 8.556190 9.463458 8.321048 9.959476 7.354687 7.557336 10.891161 4.482646 10.163384 5.925850 12.807416 11.768366 2.102872 4.418637 13.300228 14.975686 14.303929 13.934796 0.000000 10.176999 6.936537 13.135551 13.170908 1.017753 2.689180 9.321579 9.572313 8.256776 10.708779 5.812624 11.476664 12.234100 4.565996 10.744764 3.397107 6.130859 12.272737 11.555619 3.904870 5.305966 2.104092 13.563242 14.747969 9.199427 10.291437 8.706858 10.391265 8.414294 8.503396 11.624665 4.712764 10.325755 7.202003 12.994521 11.769854 3.544614 5.943248 13.735197 15.610406 15.096573 14.548067 1.744612 0.000000 8.978578 6.034384 12.360857 12.050847 2.557661 1.041306 8.245074 8.223194 7.490095 9.369347 5.276289 10.302475 10.973022 3.867255 9.144047 3.345832 6.095565 10.787405 9.902688 4.519672 5.764806 1.978409 12.656645 13.904366 8.042041 9.312167 7.236938 8.890959 7.895851 7.821752 10.648236 3.472733 8.588598 7.174671 11.477664 9.961581 4.690437 6.680818 12.547061 14.653122 14.400734 13.726490 3.556737 2.407613 0.000000 0.3521105 0.0774730 0.0753994 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= 259 260 260 260 261 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 13274 LenP2D= 40309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.20D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 256 257 258 258 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1086.55008232876 -1086.55462641021 -0.004544081445 -1086.86752804395 -0.312901633746 -1086.85938979395 0.008138250002 -1086.99961348267 -0.140223688725 -1087.01850474452 -0.018891261847 -1087.02014439430 -0.001639649782 -1087.02042778007 -0.000283385769 -1087.02043574759 -0.000007967519 -1087.02041083482 0.000024912770 -1087.02040947976 0.000001355061 -1087.02041167748 -0.000002197722 -1087.02041176425 -0.000000086770 -1087.02041180618 -0.000000041923 -1087.02041180840 -0.000000002226 -1087.02041180857 -0.000000000169 -1087.02041180863 -0.000000000062 -1087.02041181 17 1.082734514864e+03 -6.208969798836e+03 2.202786234902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32185937e-01 -1.48147736e-01 3.87376622e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010075916 -0.004017488 -0.006928707 -0.008422560 -0.007227934 0.002708935 0.054767569 -0.031661827 -0.040442813 0.003816801 -0.002100671 -0.004479330 -0.015197461 -0.002535394 0.000526384 -0.028931837 0.000059131 0.003697557 -0.000137517 -0.012157929 -0.003934163 -0.001465750 -0.001612485 -0.009166418 0.002315598 -0.006425402 0.006205193 -0.006727528 0.004292445 -0.005718637 0.005586076 -0.004382359 0.011459711 0.004171373 -0.002451767 -0.004437766 -0.015251665 0.009531186 -0.006704748 -0.002517244 0.003649887 -0.003481792 0.003876781 -0.002338790 0.002397331 0.010666516 -0.000321197 0.012076085 -0.003203907 0.000723629 -0.004265706 -0.000691918 0.000597003 -0.002613245 -0.003511002 0.001644837 0.011131437 0.007480545 0.004746093 -0.001745446 0.001649750 0.007764277 -0.007838407 0.021607791 0.002605361 -0.008724318 -0.047568497 0.026894998 0.048926595 -0.009096888 0.006244537 -0.015230552 0.001283385 0.004772717 -0.002947165 -0.001753640 0.002254492 0.005339759 0.003538528 -0.001750264 0.003142682 0.001868131 -0.002900425 0.003953668 -0.001910132 -0.000186372 -0.005096659 -0.003265218 -0.000428256 -0.003318594 -0.001265315 0.000600546 0.004605520 -0.000205594 -0.001738362 0.001651616 0.004572207 -0.003145529 0.004843483 -0.003744748 -0.000653695 -0.004800227 -0.007172206 0.004366363 0.001432793 -0.000770441 0.000388968 0.002847268 0.003003276 0.002829983 0.000489482 0.000134891 0.002542117 -0.002480821 -0.000251655 0.000218597 -0.002249423 -0.004021829 -0.002218937 0.003624681 0.002053252 -0.001329684 0.002009285 0.000001852 0.004340272 0.003887937 0.000133348 -0.000903321 -0.013368479 0.007979546 0.002439541 0.012633772 0.016501419 -0.001018892 0.010382241 0.054767569 0.011005197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1087.04276138945 -1087.04292053638 -0.000159146927 -1087.04291687186 0.000003664519 -1087.04311092666 -0.000194054800 -1087.04311108137 -0.000000154708 -1087.04311120735 -0.000000125982 -1087.04311136297 -0.000000155617 -1087.04311139508 -0.000000032117 -1087.04311139608 -0.000000001000 -1087.04311139631 -0.000000000221 -1087.04311139628 0.000000000030 -1087.04311140 11 1.081738528227e+03 -6.212887976064e+03 2.205416227421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 V V V V V V V V V -18.784885 -18.784196 -18.737565 -14.042305 -14.012198 -13.958067 -10.008325 -9.973239 -9.960150 -9.959709 -9.953859 -9.949851 -9.949455 -9.915124 -9.908310 -9.907335 -9.905926 -9.905851 -9.903949 -9.902909 -9.902193 -9.899229 -9.893389 -9.891524 -0.962506 -0.959139 -0.950656 -0.862557 -0.861749 -0.774803 -0.769613 -0.766748 -0.726612 -0.694872 -0.682191 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1.427460 1.474791 1.485314 1.486468 1.669190 1.795636 1.840050 22.277281 22.293090 22.409878 22.487088 22.523048 22.553023 22.554874 22.567883 22.574906 22.609137 22.609511 22.644656 22.660603 22.662243 22.716340 22.718318 22.780386 22.785292 31.445787 31.492285 31.553726 41.542467 41.569511 41.582510 29.116021 29.115967 29.117490 22.044797 22.046771 22.047862 15.958954 15.957992 15.956513 15.956547 15.957190 15.958745 15.958788 15.954689 15.955851 15.955662 15.954975 15.955901 15.954776 15.954889 15.954947 15.954700 15.952879 15.952923 2.501207 2.544487 2.463095 2.108362 1.856976 1.671858 1.627172 1.861362 1.549102 1.584188 1.656276 1.672057 1.692773 1.632184 1.646820 1.555536 1.603280 1.604034 1.552489 1.516659 1.609424 1.613710 1.411739 1.374571 1.426919 1.459801 1.374252 1.252561 1.164939 1.455569 1.475557 1.451630 1.079252 1.486351 1.395201 1.377256 1.231638 1.343384 1.292344 1.154172 1.232779 1.415491 2.056878 1.397846 1.352271 1.492061 1.521099 1.440832 1.399370 1.471160 1.268825 1.680065 1.962631 1.761711 1.812128 1.533795 1.269792 2.383659 1.769405 1.574893 1.646225 1.707443 1.692886 1.548694 1.821691 1.508426 1.522699 1.922330 1.871314 1.361417 1.573767 1.601655 2.018293 1.361599 1.253157 1.301573 1.264961 1.338197 1.378694 1.776444 1.686415 1.294618 1.311221 1.494340 1.186233 1.182629 1.193024 1.423545 1.536453 1.562804 1.409440 1.556576 1.401449 1.202063 1.594560 1.492055 1.694943 1.628461 1.684725 1.784232 1.531936 1.722608 1.823436 1.156234 1.353373 1.192191 1.280417 1.481629 1.450700 1.468157 1.392099 1.271727 1.479648 1.308171 1.343728 1.532906 1.307801 1.377164 1.382720 1.553933 1.610612 1.740309 1.795882 1.414989 1.783404 1.921286 1.836432 1.448770 1.580924 1.935073 1.482691 1.861715 1.731145 1.998592 1.698115 1.713368 1.891510 1.733332 2.198067 1.906771 2.095499 1.947059 1.692785 2.056975 2.295204 2.018687 1.829038 2.216560 2.381664 1.964291 1.659779 1.930667 1.693025 1.680103 2.634302 3.304430 2.452161 1.958836 2.257925 2.100510 2.032338 1.877663 2.150861 2.275127 2.127625 2.399281 2.812956 3.204019 2.437070 2.152858 2.167463 1.996348 2.187527 2.770406 2.720813 2.352880 2.439425 2.485641 2.659744 2.550185 2.659470 2.535185 2.761813 2.824443 2.504272 2.705325 2.783297 2.696510 2.794818 2.776173 2.871681 2.779248 3.042927 2.999931 2.994005 2.970753 2.951923 2.992116 2.942824 2.899873 2.929713 2.809961 2.942572 2.878792 2.534989 2.771710 2.746756 2.802988 2.790620 2.830464 2.801944 2.645985 2.806627 2.765390 2.830900 2.580260 2.556605 3.003366 2.536584 2.839853 2.750799 2.826648 2.901553 3.182278 2.774148 2.834975 3.577336 3.206233 3.730766 3.217225 2.963681 4.993626 5.399073 5.409034 57.411752 57.409746 57.405695 57.405977 57.410876 57.405557 57.405704 57.407239 57.397900 57.388045 57.400359 57.393741 57.383231 57.387881 57.399181 57.398684 57.382615 57.382344 80.073598 80.072550 80.068226 105.846690 105.842106 105.841285 1.081738528227D+03 PT4034S 2018-04-11T06:55:27.000+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 40 41 42 43 44 45 O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.261700 -0.265018 -0.217759 -0.476589 -0.610116 -0.322511 -0.435313 -0.308224 -0.308701 0.406114 0.397511 -0.528594 0.525239 -0.558155 -0.407332 0.397342 -0.385782 -0.499569 -0.180200 -0.429465 -0.200363 -0.023302 0.233121 -0.820742 0.218340 0.220137 0.228384 0.220280 0.220788 0.231105 0.328258 0.279303 0.258044 0.259284 0.225349 0.223551 0.259944 0.227205 0.305037 0.241441 0.263539 0.241706 0.308497 0.297885 0.222033 0.00000 -13.95807 -10.00832 -9.97324 -9.96015 -9.95971 -9.95386 -9.94985 -9.94945 -9.91512 -9.90831 -9.90734 -9.90593 -9.90585 -9.90395 -9.90291 -9.90219 -9.89923 -9.89339 -9.89152 -0.96251 -0.95914 -0.95066 -0.86256 -0.86175 -0.77480 -0.76961 -0.76675 -0.72661 -0.69487 -0.68219 -0.68030 -0.66211 -0.65422 -0.62265 -0.58401 -0.57656 -0.55923 -0.54185 -0.53551 -0.51750 -0.50800 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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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13232 0.85936 0.94263 0.91315 1.09701 1.16799 1.16653 0.28751 0.33914 0.37837 1.13232 0.85936 0.94277 0.91241 1.13731 1.15856 1.13520 0.32177 0.34896 0.33388 1.13252 0.85920 0.97365 0.86263 1.07198 1.09383 1.21173 0.31155 0.36939 0.36993 1.15915 0.83112 0.82435 0.74644 1.04887 1.08681 0.98285 0.29975 0.35624 0.11261 1.15910 0.83135 0.81846 0.73039 0.99516 1.16080 0.98716 0.25257 0.49291 0.22854 1.15983 0.83037 0.88668 0.79615 1.06933 0.94454 0.89905 0.35441 0.36659 0.06236 1.17425 0.81413 0.72417 0.64993 0.88289 0.89037 0.90678 0.09396 0.14968 0.16356 1.17441 0.81416 0.74613 0.62669 0.85536 0.86564 0.86396 0.10547 0.12122 0.11696 1.17441 0.81416 0.74609 0.62718 0.87613 0.92453 0.78414 0.12260 0.13978 0.08203 1.17447 0.81395 0.77739 0.30289 0.78523 0.81373 0.92958 0.03527 0.07369 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0.24644 0.83443 0.80384 0.83017 0.08014 0.11337 0.09487 1.17419 0.81430 0.72480 0.72614 0.89788 0.89941 0.94077 0.18614 0.18178 0.25599 0.50833 0.27610 0.50827 0.27479 0.51089 0.25219 0.51515 0.27036 0.51520 0.27074 0.51085 0.25097 0.50108 0.17345 0.50506 0.19652 0.51621 0.23090 0.51631 0.22980 0.51548 0.26696 0.51618 0.26116 0.51712 0.26196 0.51631 0.26091 0.49830 0.19226 0.50530 0.25933 0.50503 0.22690 0.50518 0.25837 0.49345 0.19073 0.49473 0.19364 0.50637 0.28482 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.284018 -0.282534 -0.256401 -0.448184 -0.656462 -0.369325 -0.449718 -0.289994 -0.291034 0.411498 0.392924 -0.523344 0.524292 -0.523329 -0.384292 0.374348 -0.360148 -0.483367 -0.189251 -0.397681 -0.230586 0.067227 0.214467 -0.801398 0.215569 0.216932 0.236919 0.214489 0.214060 0.238180 0.325474 0.298419 0.252890 0.253890 0.217555 0.222659 0.220923 0.222780 0.309435 0.235364 0.268061 0.236446 0.315819 0.311634 0.208811 0.00000 1.08567288e-01 6.27665571e-01 2.96596810e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2760 1.5954 0.7539 1.7860 -81.2306 -127.4423 -144.7850 -1.7209 -4.6031 0.0973 36.5887 -9.6230 -26.9657 -1.7209 -4.6031 0.0973 73.9972 -28.4498 40.9520 -14.8048 241.4556 71.9296 49.3363 4.4809 -10.3693 56.0567 -10595.1829 -2013.1441 -2734.7311 277.6107 -511.4594 -12.7915 108.6506 -1525.7109 198.8694 -2368.7197 -2460.7671 -739.9827 168.7065 -401.9388 126.5065 0 -1087.0431114 7.463E-9 6.635E-5 27.2028056,-7.1544882,-20.0483174,-1.2794795,-3.4223291,0.0723072 C01 [X(C18H21N3O3)] 0.1085673 0.6276656 0.2965968 @ 0.000086963 -0.000015322 -0.000053984 -0.000090945 -0.000012122 0.000038731 0.000144878 -0.000025494 -0.000171349 0.000067979 -0.000024120 -0.000093412 0.000056764 -0.000029073 0.000107939 -0.000133038 -0.000168219 -0.000011053 -0.000000786 0.000075217 0.000002945 -0.000041092 -0.000016275 -0.000023119 0.000049255 -0.000054247 0.000029226 -0.000121795 0.000037461 0.000108742 0.000092113 -0.000004182 -0.000050741 0.000090716 -0.000080791 0.000040313 -0.000073141 0.000050447 0.000037689 0.000105808 -0.000073177 0.000004052 0.000047178 -0.000011898 -0.000055176 -0.000111354 0.000019902 0.000023467 -0.000041529 0.000039188 0.000006835 0.000014183 -0.000010144 0.000003983 0.000021316 -0.000007144 -0.000031859 0.000083281 -0.000006126 -0.000061938 -0.000066450 -0.000064364 0.000028071 0.000100514 0.000322724 -0.000132161 -0.000221664 0.000028312 0.000266895 -0.000037442 0.000061314 -0.000095405 0.000015655 0.000002185 -0.000007879 -0.000005305 -0.000007993 -0.000006313 -0.000004220 0.000002707 0.000041064 -0.000012433 0.000038069 0.000024028 0.000014916 0.000055392 -0.000011883 -0.000027346 0.000001895 -0.000028240 -0.000016366 0.000006378 -0.000007530 -0.000029554 0.000017489 -0.000015226 0.000005663 -0.000011176 -0.000002481 -0.000001096 -0.000010792 0.000000153 0.000013102 -0.000008509 -0.000018326 0.000010677 -0.000008370 -0.000011235 -0.000005184 -0.000014537 0.000057242 -0.000010997 0.000000638 0.000013438 -0.000010230 0.000012118 0.000001222 0.000025265 -0.000000451 0.000015974 0.000012397 -0.000023389 0.000041315 0.000017365 -0.000018829 0.000002078 -0.000039082 -0.000062835 0.000005412 -0.000039039 -0.000005441 -0.000070820 0.000064100 0.000003584 0.000059318 306.2108999999998 AuxInfo=1/0/N:24,21,19,7,20,18,17,15,9,8,14,12,23,16,13,11,10,22,6,5,4,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:45OOO1NNN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s1;s2;s10;s4s12;s11;s10;s14;s11;s13;s15s18;s16;s17s20;s5s6s16;s3s4;s23;s7;s7;s8;s8;s9;s9;s12;s14;s15;s17;s18;s19;s20;s21;s4;s24;s24;s24;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000291401 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H21N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2108999999998 0 1 AuxInfo=1/0/N:24,21,19,7,20,18,17,15,9,8,14,12,23,16,13,11,10,22,6,5,4,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:45OOO1NNN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s1;s2;s10;s4s12;s11;s10;s14;s11;s13;s15s18;s16;s17s20;s5s6s16;s3s4;s23;s7;s7;s8;s8;s9;s9;s12;s14;s15;s17;s18;s19;s20;s21;s4;s24;s24;s24;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8356.inp" -scrdir="/scratch/" chk=000291401-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 000291401 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000341 0.000074 0.083590 0.025811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.273096e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1838.6901128350 282 660 282 87 87 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2108999999998 AuxInfo=1/0/N:24,21,19,7,20,18,17,15,9,8,14,12,23,16,13,11,10,22,6,5,4,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:45OOO1NNN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s1;s2;s10;s4s12;s11;s10;s14;s11;s13;s15s18;s16;s17s20;s5s6s16;s3s4;s23;s7;s7;s8;s8;s9;s9;s12;s14;s15;s17;s18;s19;s20;s21;s4;s24;s24;s24;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.720917 0.000000 4.774124 7.734377 0.000000 4.861601 8.066875 2.350113 0.000000 9.342374 6.065438 12.272064 12.414446 0.000000 8.005576 5.025798 11.400473 11.175690 2.421234 0.000000 2.405027 2.407051 6.845017 7.246335 8.465594 7.271879 0.000000 1.476615 2.987101 6.250697 6.198402 8.779660 7.282807 1.530258 0.000000 2.980299 1.477103 6.831930 7.464956 7.337696 6.471374 1.530333 2.547060 0.000000 1.402679 4.767333 4.283598 3.766826 9.932878 8.447422 3.729133 2.470960 4.265118 0.000000 4.760451 1.402923 8.196378 8.625191 4.880633 4.246924 3.730261 4.268347 2.470392 5.684871 0.000000 2.370189 5.737452 2.918112 2.491458 10.674424 9.368904 4.760976 3.732086 5.083089 1.415875 6.479854 0.000000 3.675907 6.934683 3.001561 1.425372 11.489528 10.097673 6.080007 4.907940 6.417960 2.439094 7.607009 1.412730 0.000000 5.744694 2.380022 9.254112 9.435680 3.708742 2.843593 4.774660 5.103802 3.737552 6.496529 1.413213 7.375841 8.370989 0.000000 2.490824 5.251305 5.365796 4.266884 10.064160 8.309192 4.395461 2.897822 5.074763 1.417024 6.195397 2.470775 2.842923 6.748869 0.000000 6.943173 3.689972 10.013782 10.257025 2.455343 2.430321 6.095729 6.438851 4.918985 7.624458 2.450286 8.371820 9.297246 1.411210 7.898711 0.000000 5.239581 2.493808 7.946942 8.705627 5.127802 5.095468 4.397618 5.075837 2.899345 6.187999 1.418831 6.719429 7.869048 2.457844 6.931049 2.844695 0.000000 4.217759 7.285615 4.401463 2.431354 11.610748 9.988796 6.520219 5.143616 6.992450 2.818319 8.004925 2.459549 1.425069 8.576839 2.457147 9.531415 8.474859 0.000000 3.749612 6.539832 5.389613 3.724280 10.928944 9.131065 5.798624 4.310382 6.409152 2.432274 7.366454 2.828913 2.446565 7.827609 1.413976 8.875941 8.046787 1.405869 0.000000 7.277963 4.226585 9.803947 10.316956 2.901523 3.709100 6.528146 7.000378 5.148877 8.002514 2.826679 8.553102 9.505961 2.448722 8.483673 1.423091 2.457749 9.922359 9.442353 0.000000 6.522730 3.755216 8.810895 9.577906 4.296198 4.861665 5.800817 6.408960 4.311243 7.352595 2.438840 7.788869 8.835974 2.817626 8.043060 2.450004 1.413000 9.426699 9.056854 1.409926 0.000000 8.082914 4.877830 11.239475 11.272857 1.400661 1.319141 7.257908 7.471603 6.228720 8.647017 3.809780 9.460644 10.277954 2.501566 8.720343 1.502667 4.346744 10.347037 9.605902 2.561791 3.843599 0.000000 5.295347 8.394738 1.264976 1.398024 12.752526 11.740549 7.554768 6.739710 7.630808 4.484905 8.868809 3.073562 2.549492 9.807681 5.293100 10.561683 8.734383 3.778453 4.984600 10.441363 9.562815 11.687394 0.000000 6.825477 9.865881 2.456565 2.450495 13.956302 13.013992 9.079590 8.266001 9.115314 5.974459 10.264595 4.575293 3.841037 11.174859 6.671874 11.844619 10.051973 4.837175 6.169176 11.652296 10.781113 12.943067 1.530819 0.000000 3.367539 2.578962 7.927424 8.227352 8.391647 7.123399 1.106047 2.160909 2.161137 4.590084 3.936054 5.736304 7.002241 4.784220 5.020165 6.147038 4.792286 7.302544 6.432491 6.732138 6.150380 7.186545 8.604507 10.133106 0.000000 2.578887 3.368218 6.556966 7.189852 9.405626 8.329043 1.105988 2.160709 2.160107 3.933757 4.589478 4.767482 6.129316 5.746326 4.787237 7.014809 5.020120 6.719474 6.142346 7.307284 6.431162 8.244804 7.360987 8.862396 1.789220 0.000000 2.127885 2.614021 6.712090 6.440550 7.964631 6.322066 2.181025 1.107372 2.748156 2.757693 3.785100 4.075447 5.104710 4.377802 2.832656 5.706229 4.783936 5.152173 4.186124 6.411052 6.013306 6.616457 7.095992 8.597983 2.569077 3.084847 0.000000 2.122234 3.921885 6.697345 6.450929 9.642458 8.002394 2.187469 1.108667 3.507731 2.777185 5.258733 4.082183 5.121366 5.995888 2.879465 7.366490 6.135471 5.184616 4.231622 8.017142 7.473759 8.307003 7.093518 8.597624 2.465069 2.548422 1.809659 0.000000 3.913035 2.122356 7.427465 8.306800 7.465251 6.891163 2.187306 3.507249 1.108787 5.252456 2.778655 5.968573 7.340213 4.085538 6.132410 5.131559 2.883730 8.004871 7.470941 5.192597 4.236386 6.490998 8.337160 9.791518 2.550866 2.461569 3.802949 4.354077 0.000000 2.602383 2.128381 5.862779 6.613914 7.563027 6.784034 2.180256 2.744273 1.107327 3.776376 2.754151 4.350031 5.678917 4.074794 4.776861 5.111152 2.829735 6.396680 6.006367 5.150391 4.178885 6.483068 6.687917 8.142645 3.084359 2.569451 2.965920 3.798534 1.809862 0.000000 2.566076 5.768900 2.217484 2.753848 10.768040 9.675290 4.755120 4.040697 4.912479 2.178076 6.435493 1.090590 2.181643 7.476956 3.454567 8.419267 6.462463 3.452727 3.919461 8.434720 7.523290 9.621525 2.801288 4.324589 5.812481 4.595496 4.521840 4.513745 5.656358 4.062349 0.000000 5.797474 2.591516 9.643197 9.601094 4.018084 2.503062 4.791587 4.954964 4.065708 6.471380 2.182933 7.498627 8.437234 1.093300 6.509435 2.164604 3.451277 8.474795 7.578450 3.435303 3.910818 2.679220 10.111524 11.507106 4.635249 5.846587 4.107995 5.707469 4.537229 4.538553 7.740047 0.000000 2.786039 4.907189 6.383942 5.359328 9.686127 7.790860 4.116471 2.595262 4.922731 2.196862 5.939847 3.466644 3.935710 6.362706 1.092852 7.583297 6.863814 3.441803 2.176182 8.323753 7.996949 8.306939 6.372911 7.763149 4.522767 4.659967 2.332266 2.400317 5.982882 4.857848 4.364674 5.970358 0.000000 4.889896 2.785890 7.297864 8.300502 6.193169 6.165697 4.113958 4.917954 2.593153 5.925551 2.196391 6.323994 7.545539 3.455783 6.855680 3.938150 1.093538 8.305250 7.990207 3.442560 2.173590 5.440275 8.192996 9.504229 4.660610 4.518051 4.859554 5.978695 2.400774 2.326892 5.913947 4.366169 6.899911 0.000000 5.314654 8.317280 4.908802 2.646165 12.374741 10.727885 7.611869 6.218299 8.070833 3.915468 8.984569 3.453773 2.193177 9.488851 3.448678 10.385098 9.442683 1.097154 2.174886 10.776102 10.329355 11.130449 4.040624 4.789701 8.376762 7.810425 6.180530 6.215194 9.087227 7.455948 4.361953 9.367055 4.342706 9.298168 0.000000 4.651865 7.134301 6.425637 4.596119 11.218990 9.272093 6.495390 4.969739 7.162067 3.425774 7.957792 3.924411 3.438572 8.260572 2.171392 9.297805 8.754699 2.166159 1.095502 9.982513 9.726047 9.881483 5.924089 6.997720 6.999024 6.918296 4.710819 4.765557 8.243425 6.857795 5.014961 7.887192 2.495200 8.796867 2.496148 0.000000 8.286432 5.321004 10.524281 11.054997 2.629335 4.061720 7.614538 8.065257 6.217327 8.952261 3.921092 9.428375 10.318269 3.447786 9.423377 2.197735 3.441157 10.736990 10.312049 1.095654 2.167394 2.808308 11.140471 12.275939 7.826010 8.375473 7.456331 9.088177 6.224129 6.162438 9.291298 4.348029 9.294459 4.332838 11.542767 10.834394 0.000000 7.101637 4.653709 8.864118 9.838635 4.960794 5.828220 6.490705 7.150584 4.964900 7.924623 3.430014 8.197400 9.232148 3.913212 8.732109 3.443281 2.169135 9.942061 9.703791 2.173294 1.095687 4.731330 9.675651 10.809190 6.922794 6.990218 6.854059 8.234561 4.768106 4.694050 7.808782 5.006340 8.787327 2.488814 10.824394 10.435548 2.489759 0.000000 5.717606 8.886832 3.222532 1.022830 13.022762 11.716223 8.120018 6.982450 8.370739 4.514404 9.427576 3.368316 2.075330 10.151732 4.758371 10.943698 9.553713 2.528296 3.930371 11.044112 10.378877 11.880170 2.062209 2.503609 9.065362 8.106714 7.149790 7.167709 9.249047 7.540327 3.756672 10.267340 5.827814 9.205973 2.293269 4.617239 11.749562 10.654192 0.000000 7.291696 10.546742 3.184382 2.754943 14.829953 13.771211 9.584330 8.697599 9.772910 6.358847 11.047035 5.007052 4.129666 11.952066 6.932088 12.691323 10.918361 4.947206 6.306147 12.571657 11.712773 13.769360 2.191064 1.106025 10.604172 9.323283 9.074192 8.898875 10.471972 8.855564 4.877104 12.216125 8.017111 10.369418 4.753232 7.052525 13.231760 11.786995 2.552652 0.000000 7.275630 10.196038 2.563195 3.368214 14.270826 13.485860 9.404985 8.745886 9.353148 6.593869 10.540048 5.178092 4.674570 11.525718 7.442798 12.149577 10.190912 5.797039 7.078894 11.839681 10.882104 13.314927 2.149705 1.099334 10.484239 9.106388 9.141986 9.132586 9.926666 8.347857 4.712205 11.942908 8.522051 9.559731 5.839424 7.963030 12.432629 10.806790 3.572722 1.792257 0.000000 7.285387 10.122489 3.179498 2.760421 13.798760 12.878221 9.566654 8.692851 9.506581 6.356049 10.414700 5.003779 4.133208 11.224184 6.934164 11.801443 10.199972 4.956333 6.313127 11.602331 10.820064 12.823693 2.190470 1.106012 10.614731 9.460594 8.894809 9.079775 10.227779 8.509728 4.869067 11.557763 8.017956 9.739471 4.767317 7.061480 12.158091 10.842380 2.562505 1.791122 1.792029 0.000000 9.548332 6.207806 12.315866 12.645371 1.017389 3.320084 8.594827 9.047938 7.359157 10.223843 4.930772 10.898584 11.775469 3.964314 10.486195 2.630021 4.921153 12.012154 11.397150 2.597265 3.915807 2.116620 12.876228 14.065641 8.556190 9.463458 8.321048 9.959476 7.354688 7.557336 10.891161 4.482646 10.163384 5.925851 12.807416 11.768366 2.102872 4.418638 13.300228 14.975685 14.303929 13.934796 0.000000 10.176999 6.936537 13.135551 13.170908 1.017753 2.689179 9.321579 9.572313 8.256776 10.708778 5.812624 11.476664 12.234099 4.565996 10.744764 3.397107 6.130858 12.272736 11.555618 3.904870 5.305966 2.104092 13.563241 14.747968 9.199428 10.291437 8.706859 10.391265 8.414295 8.503396 11.624665 4.712764 10.325755 7.202004 12.994520 11.769854 3.544615 5.943248 13.735197 15.610405 15.096573 14.548067 1.744612 0.000000 8.978578 6.034385 12.360857 12.050846 2.557662 1.041306 8.245074 8.223194 7.490095 9.369346 5.276289 10.302474 10.973022 3.867254 9.144046 3.345832 6.095565 10.787404 9.902688 4.519672 5.764806 1.978408 12.656644 13.904366 8.042041 9.312167 7.236939 8.890958 7.895851 7.821753 10.648236 3.472734 8.588598 7.174671 11.477663 9.961580 4.690437 6.680818 12.547061 14.653121 14.400734 13.726489 3.556737 2.407613 0.000000 C18H21N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2108999999998 AuxInfo=1/0/N:24,21,19,7,20,18,17,15,9,8,14,12,23,16,13,11,10,22,6,5,4,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:45OOO1NNN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s1;s2;s10;s4s12;s11;s10;s14;s11;s13;s15s18;s16;s17s20;s5s6s16;s3s4;s23;s7;s7;s8;s8;s9;s9;s12;s14;s15;s17;s18;s19;s20;s21;s4;s24;s24;s24;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3521105 0.0774730 0.0753994 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= 17391 NPrTT= 88977 LenC2= 13274 LenP2D= 40309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.20D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 257 258 259 259 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1086.58442038887 -1086.51989973175 0.064520657125 -1086.86507068659 -0.345170954839 -1086.89632602125 -0.031255334666 -1087.03327838126 -0.136952360010 -1087.04105351935 -0.007775138094 -1087.04280190388 -0.001748384524 -1087.04302303859 -0.000221134711 -1087.04307328232 -0.000050243727 -1087.04311658922 -0.000043306908 -1087.04311647005 0.000000119172 -1087.04311706736 -0.000000597304 -1087.04311777500 -0.000000707646 -1087.04311788494 -0.000000109941 -1087.04311788798 -0.000000003037 -1087.04311788819 -0.000000000213 -1087.04311788826 -0.000000000069 -1087.04311788825 0.000000000008 -1087.04311789 18 1.081738491426e+03 -6.212888128712e+03 2.205416406562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490524. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 4.33D+02 7.52D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.29D+02 1.79D+00. 135 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 6.43D-01 6.37D-02. 135 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 1.74D-04 8.47D-04. 94 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 2.31D-08 1.24D-05. 8 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.88D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.00D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 645 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.240 -17.026 222.601 14.848 -31.435 214.799 401.753 -18.847 429.491 12.955 -105.710 427.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4144.800S 2018-04-11T07:12:53.000+02:00 -18.78487 -18.78419 -18.73758 -14.04231 -14.01219 -13.95807 -10.00833 -9.97324 -9.96016 -9.95971 -9.95386 -9.94984 -9.94944 -9.91512 -9.90832 -9.90733 -9.90593 -9.90584 -9.90395 -9.90292 -9.90219 -9.89923 -9.89338 -9.89153 -0.96250 -0.95913 -0.95066 -0.86256 -0.86175 -0.77480 -0.76963 -0.76675 -0.72660 -0.69487 -0.68219 -0.68030 -0.66211 -0.65422 -0.62265 -0.58401 -0.57656 -0.55922 -0.54185 -0.53551 -0.51751 -0.50800 -0.49368 -0.48618 -0.47157 -0.44757 -0.44467 -0.43993 -0.43717 -0.43105 -0.42236 -0.41535 -0.40780 -0.40235 -0.39802 -0.38358 -0.37605 -0.36631 -0.36234 -0.35658 -0.35116 -0.35049 -0.34480 -0.34054 -0.33477 -0.32629 -0.32501 -0.32006 -0.31619 -0.31077 -0.31020 -0.28431 -0.28120 -0.27001 -0.26894 -0.25479 -0.22402 -0.20309 -0.20118 -0.19916 -0.19310 -0.18988 -0.18642 -0.05439 -0.04754 -0.02779 -0.02753 0.00195 0.02961 0.04495 0.05191 0.05601 0.06335 0.08887 0.09343 0.09533 0.10391 0.10588 0.10800 0.11101 0.11258 0.11931 0.12801 0.13176 0.13748 0.14627 0.15096 0.15689 0.16412 0.16572 0.17242 0.17416 0.17691 0.17796 0.18357 0.18993 0.19244 0.19847 0.20657 0.20982 0.21154 0.21834 0.22677 0.23258 0.23865 0.25025 0.25164 0.25660 0.26056 0.26717 0.27118 0.27539 0.27840 0.29038 0.29914 0.30187 0.30697 0.30841 0.31494 0.31664 0.31836 0.32387 0.33027 0.33970 0.34823 0.35350 0.35536 0.36186 0.36703 0.37205 0.37551 0.37825 0.37988 0.38849 0.39071 0.39142 0.39296 0.39959 0.40525 0.40920 0.41365 0.41804 0.42453 0.42724 0.42806 0.43300 0.43979 0.44499 0.45453 0.45895 0.47090 0.47502 0.48609 0.49466 0.50301 0.50672 0.51010 0.51781 0.51987 0.53449 0.53953 0.55560 0.57697 0.58108 0.59579 0.61121 0.61861 0.62498 0.64034 0.64730 0.65042 0.65626 0.67007 0.67809 0.68310 0.70386 0.72292 0.75027 0.76744 0.78071 0.79264 0.79632 0.81799 0.82934 0.84024 0.85297 0.85955 0.86795 0.87767 0.89603 0.91043 0.91481 0.93098 0.93426 0.94373 0.95968 0.96438 0.97530 0.98410 0.98436 0.98967 1.00101 1.02114 1.03757 1.04785 1.05647 1.07495 1.07892 1.08766 1.09608 1.11148 1.12695 1.13789 1.14403 1.15779 1.18197 1.19094 1.19271 1.22878 1.25327 1.27066 1.28244 1.30112 1.31510 1.35091 1.37761 1.39898 1.42746 1.47477 1.48530 1.48647 1.66917 1.79563 1.84005 22.27728 22.29308 22.40988 22.48710 22.52305 22.55302 22.55487 22.56788 22.57492 22.60913 22.60951 22.64465 22.66061 22.66225 22.71633 22.71832 22.78038 22.78529 31.44580 31.49228 31.55373 41.54246 41.56952 41.58252 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.283997 -0.282606 -0.256381 -0.448128 -0.656528 -0.369348 -0.449600 -0.289884 -0.290910 0.411371 0.392952 -0.523591 0.524325 -0.523365 -0.384216 0.374340 -0.360057 -0.483233 -0.189327 -0.397628 -0.230634 0.067328 0.214475 -0.801382 0.215524 0.216890 0.236870 0.214456 0.214042 0.238126 0.325511 0.298393 0.252881 0.253848 0.217526 0.222691 0.220915 0.222805 0.309437 0.235363 0.268056 0.236445 0.315805 0.311621 0.208824 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 N N N C C C C C C C C C C C C C C C C C C -0.283997 -0.282606 -0.256381 -0.138691 -0.029102 -0.160524 -0.017187 0.161441 0.161257 0.411371 0.392952 -0.198081 0.524325 -0.224973 -0.131334 0.374340 -0.106209 -0.265707 0.033364 -0.176713 -0.007830 0.067328 0.214475 -0.061519 0.00000 1.67684296e-01 3.76416896e-01 5.69355665e-01 2.67240224e+02 -1.70259670e+01 2.22601116e+02 1.48479771e+01 -3.14353517e+01 2.14799436e+02 -67.2492 -3.4910 -0.0004 -0.0003 0.0003 4.3654 8.4141 9.7002 17.3371 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -67.2461 9.1161 17.3004 20.9676 40.7715 55.3154 66.1612 71.8594 82.2067 99.1514 118.9289 152.1089 170.8154 197.3040 219.4216 225.2764 233.9534 239.5230 261.1312 289.9166 322.1573 334.3371 354.9346 398.7734 416.7816 429.3863 434.4076 446.3583 455.7369 472.2047 496.3625 519.9793 551.7452 563.6546 567.7100 591.6338 610.9214 618.7594 642.0683 651.1500 675.5269 688.1454 705.6376 712.9760 743.2454 776.5124 786.8169 797.7498 815.4358 851.6038 856.5639 878.5379 896.7077 917.6133 924.4905 928.5813 930.6262 953.8760 962.9374 965.9832 972.3645 981.2254 986.4911 1010.1145 1030.5323 1040.6399 1047.4346 1074.1998 1089.6714 1100.5187 1102.8194 1117.7309 1124.4314 1152.3568 1186.2119 1188.3947 1199.6598 1202.1750 1226.1775 1234.3535 1266.9516 1284.7388 1287.5165 1290.7316 1355.0925 1367.4109 1373.9562 1374.7511 1377.1796 1397.2243 1399.2322 1431.2022 1434.9681 1446.6584 1452.8014 1469.2704 1474.7129 1476.9218 1480.4810 1480.9790 1515.2869 1576.7742 1594.4232 1601.8558 1620.8651 1624.5280 1634.2327 1635.9560 2969.0404 2970.3965 2986.3178 3010.2511 3036.1410 3043.5905 3071.3708 3074.3512 3117.4032 3126.9492 3134.8588 3146.4668 3147.9549 3170.9167 3175.2083 3176.4791 3201.2258 3322.3175 3525.8378 3533.8239 3679.6621 1.0610 5.9959 5.5629 5.0019 5.4590 5.0178 5.9246 5.9755 4.7398 3.9747 3.8127 3.7445 3.7705 3.4137 3.1031 3.8972 4.9637 4.3958 4.0301 4.0391 3.5145 5.3721 2.6547 3.5937 2.4503 1.3749 2.6217 1.4067 3.0514 3.1718 3.3253 4.1530 3.2163 3.8671 3.1982 4.8802 5.0220 2.4904 1.4388 5.7523 3.1102 1.8345 3.9566 2.4768 4.1470 1.7032 1.7317 2.5646 1.3266 1.6356 3.0565 1.4708 2.2882 2.6594 1.4335 4.8040 1.5497 1.3330 1.5983 1.8912 2.9101 4.2299 4.7772 1.9140 1.6591 1.6468 2.0225 1.7460 1.7374 1.6520 1.6865 1.5942 2.3464 1.8898 1.2117 1.1134 1.1208 1.1425 3.4441 3.1329 2.1693 1.2984 1.4020 1.3049 1.3538 2.8958 1.7004 1.2385 1.5325 5.2901 4.8205 2.2558 1.1107 2.6043 1.2930 1.0471 2.7246 2.4268 1.1635 1.1782 2.0040 5.4061 5.8968 2.7182 5.9405 5.6157 1.6045 5.6042 1.0564 1.0572 1.0383 1.0642 1.1059 1.1041 1.0984 1.1018 1.0882 1.0861 1.0979 1.0926 1.0933 1.0957 1.0955 1.0923 1.0927 1.0761 1.0765 1.0450 1.1036 0.0028 0.0003 0.0010 0.0013 0.0053 0.0090 0.0153 0.0182 0.0189 0.0230 0.0318 0.0510 0.0648 0.0783 0.0880 0.1165 0.1601 0.1486 0.1619 0.2000 0.2149 0.3538 0.1970 0.3367 0.2508 0.1494 0.2915 0.1651 0.3734 0.4167 0.4827 0.6616 0.5769 0.7239 0.6073 1.0065 1.1043 0.5618 0.3495 1.4370 0.8362 0.5118 1.1608 0.7418 1.3497 0.6051 0.6316 0.9616 0.5197 0.6989 1.3213 0.6689 1.0840 1.3193 0.7219 2.4406 0.7908 0.7146 0.8732 1.0397 1.6211 2.3995 2.7391 1.1506 1.0381 1.0507 1.3073 1.1870 1.2154 1.1788 1.2085 1.1734 1.7479 1.4786 1.0046 0.9265 0.9504 0.9728 3.0509 2.8124 2.0516 1.2627 1.3693 1.2808 1.4646 3.1902 1.8912 1.3790 1.7126 6.0848 5.5606 2.7224 1.3475 3.2113 1.6079 1.3318 3.4912 3.1189 1.5025 1.5226 2.7111 7.9191 8.8323 4.1094 9.1954 8.7319 2.5248 8.8371 5.4870 5.4958 5.4554 5.6816 6.0066 6.0258 6.1047 6.1359 6.2311 6.2568 6.3568 6.3732 6.3835 6.4913 6.5076 6.4936 6.5978 6.9979 7.8844 7.6885 8.8036 0.0499 0.2044 2.1020 2.5064 5.5082 15.0929 1.0021 1.0166 1.4189 1.5064 5.6932 5.2113 1.9960 3.6345 5.4947 5.3591 1.5429 7.7131 0.1246 1.4464 2.4625 0.9581 3.0750 16.3614 24.7813 127.6598 62.1720 64.5859 9.1418 5.6949 4.6397 14.5345 5.1036 19.9401 2.6246 7.9955 1.0383 9.6462 36.1455 1.9908 12.0701 47.0803 11.0813 36.1745 12.6621 76.7614 20.7859 2.0622 108.2723 1.1994 2.6396 0.1209 3.0543 2.5686 44.3931 12.5938 38.0467 3.3175 46.9917 48.2954 36.0878 6.3762 27.4579 70.6712 7.9849 11.1691 106.5720 72.9214 7.2971 4.1740 14.5429 39.1404 5.2099 157.1831 6.1187 6.4955 7.5413 13.8068 220.5089 185.2163 17.5202 29.4543 39.0948 8.7577 30.9893 142.0844 7.8995 48.8439 7.5513 3.5911 26.5127 205.7055 26.0114 173.0974 1.7524 19.4342 11.7005 21.5680 62.9576 26.4120 341.2089 95.6740 118.8304 118.4859 98.8501 114.9797 119.5911 136.6123 50.8231 15.4964 10.1504 14.8463 24.6129 59.9469 16.1621 27.9839 11.5879 5.6895 7.1069 24.9705 26.3499 9.9597 10.0610 5.9308 11.5153 33.9768 12.2001 16.6177 18.5627 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.03 0.10 0.04 0.60 -0.31 -0.32 -0.23 0.35 0.41 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 0.05 0.02 0.06 0.06 -0.12 -0.04 -0.04 -0.14 -0.05 -0.05 0.19 -0.10 -0.11 0.18 -0.07 -0.06 0.00 0.08 0.07 -0.01 0.08 0.06 0.01 0.08 0.08 -0.05 0.04 0.03 0.05 0.03 0.05 -0.08 0.01 0.00 -0.11 -0.02 -0.02 0.09 0.00 0.01 -0.05 0.04 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