Gaussian 09 GINC-KIMIK2034 CBGUSER 000235661 EM64L-G09RevD.01 17-Dec-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 262.20139999999986 0 1 AuxInfo=1/0/N:9,10,6,7,21,20,19,18,17,16,15,8,5,13,11,12,14,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1/rA:44O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s6;s7;;s4s11;s11;s1s3s4;s12;s11;s13;s13;s15s17;s16;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s10;s4;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28948.inp" -scrdir="/scratch/" chk=000235661.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 000235661 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 21 14 5 6 7 8 14 30 12 14 37 8 22 23 9 24 25 10 26 27 28 29 31 32 33 34 35 36 12 13 16 15 17 18 19 38 20 39 19 40 21 41 42 21 43 44 1.2191 1.4966 1.5011 1.5016 1.4866 1.4178 1.0161 1.4301 1.4235 1.0248 1.5464 1.1133 1.1079 1.5297 1.113 1.1115 1.5274 1.114 1.112 1.118 1.1105 1.096 1.099 1.0943 1.1025 1.0971 1.0943 1.4503 1.4198 1.4303 1.3817 1.4296 1.4332 1.4188 1.0961 1.3726 1.0906 1.3721 1.0875 1.3714 1.0893 1.0908 1.4244 1.0883 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 5 5 6 8 8 14 12 12 14 2 2 2 8 8 22 2 2 2 9 9 24 2 2 2 10 10 26 3 3 3 5 5 28 6 6 6 31 31 32 7 7 7 34 34 35 12 12 13 4 4 11 11 11 17 1 1 3 12 12 19 11 11 20 13 13 19 13 13 21 15 15 17 16 16 21 18 18 20 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 6 7 7 14 30 30 14 37 37 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 5 28 29 28 29 29 31 32 33 32 33 33 34 35 36 35 36 36 13 16 16 11 15 15 17 18 18 3 4 4 19 38 38 20 39 39 19 40 40 21 41 41 17 42 42 21 43 43 20 44 44 111.4696 111.9108 111.5648 117.2459 115.1647 119.6848 124.9136 115.5552 118.6581 106.1504 112.3823 112.4676 109.5759 110.2598 106.0353 109.9218 108.2387 112.8367 108.8557 110.0742 106.7801 110.9327 107.4811 112.4649 109.093 109.9798 106.7203 112.3296 108.815 108.1723 109.7483 110.9483 106.638 112.0258 110.815 111.0842 106.789 107.9373 107.9912 112.5316 111.2586 111.0237 106.5819 107.3202 107.8713 118.0987 123.3764 118.5248 117.3125 122.2169 120.4538 120.1178 119.2784 120.6037 122.5633 123.9339 113.4692 120.2218 121.1309 118.6463 121.1145 119.1738 119.7115 120.125 118.8455 121.0294 120.7266 118.3906 120.8827 120.9806 118.1748 120.8445 120.2298 120.9384 118.8317 120.1252 121.0311 118.8437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 14 14 14 30 30 30 8 8 30 30 14 14 37 37 12 12 37 37 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 13 13 16 16 12 12 16 16 12 12 13 13 4 4 11 11 11 11 18 18 11 11 17 17 12 12 38 38 11 11 39 39 13 13 40 40 13 13 41 41 16 16 43 43 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 12 12 12 12 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 8 22 23 8 22 23 9 24 25 9 24 25 10 26 27 10 26 27 5 28 29 5 28 29 1 4 1 4 11 15 11 15 1 3 1 3 3 28 29 3 28 29 3 28 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 15 4 15 17 18 17 18 20 39 20 39 19 38 19 38 19 40 19 40 21 41 21 41 17 42 17 42 21 43 21 43 15 42 15 42 20 44 20 44 18 44 18 44 124.8641 -115.3674 4.2085 -109.4105 10.358 129.9339 -160.4378 -41.6628 76.2804 73.6457 -167.5793 -49.6361 66.0384 -174.776 -57.6065 -168.2885 -49.1029 68.0666 -75.6556 46.0697 161.5504 73.3667 -164.908 -49.4273 -9.1637 172.8653 -156.7366 25.2924 -173.2055 8.2809 -4.0927 177.3937 -1.7265 176.2125 -170.5293 7.4097 170.1924 49.0008 -68.5919 48.6096 -72.582 169.8253 -67.7351 171.0733 53.4806 -69.2994 49.8534 169.9011 172.3054 -68.5417 51.5059 55.5871 174.7399 -65.2124 -63.3157 56.2176 176.3697 178.4716 -61.995 58.1571 61.7413 -178.7254 -58.5733 -177.9692 0.572 2.1485 -179.3103 -0.2981 179.8136 179.5902 -0.2982 -179.8948 0.2506 0.2233 -179.6313 178.0257 -2.3625 -0.4423 179.1695 -0.1038 -179.9581 179.7831 -0.0712 0.1637 -179.8861 -179.7241 0.2261 0.0263 -179.9835 -179.5951 0.3951 -0.0061 -179.9366 179.8477 -0.0827 0.2494 -179.7406 -179.8995 0.1105 0.0559 179.9818 -179.893 0.0329 -0.1364 179.9361 179.7955 -0.132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12081 LenP2D= 37603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.82D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00225 0.00311 0.00385 0.00425 0.00469 0.00504 0.00676 0.00994 0.01249 0.01333 0.01432 0.01576 0.01667 0.01706 0.01717 0.01752 0.01858 0.01934 0.01970 0.02008 0.02054 0.02093 0.02103 0.02131 0.02175 0.02237 0.02278 0.03971 0.04158 0.04288 0.04771 0.05223 0.05368 0.05415 0.05447 0.05477 0.05531 0.05652 0.05686 0.05763 0.09167 0.09369 0.09424 0.09462 0.12369 0.12796 0.12939 0.13164 0.15241 0.15956 0.15979 0.15986 0.15990 0.16000 0.16000 0.16000 0.16004 0.16012 0.16015 0.16037 0.16044 0.16194 0.16280 0.20306 0.20650 0.21579 0.22002 0.22076 0.22241 0.22340 0.22594 0.22967 0.23297 0.23593 0.24573 0.24905 0.25040 0.25809 0.26622 0.28570 0.29514 0.29648 0.31563 0.32081 0.32268 0.32307 0.32387 0.32487 0.32510 0.32728 0.32888 0.33359 0.33490 0.33791 0.33893 0.33967 0.34120 0.34239 0.34344 0.34545 0.34738 0.34791 0.34900 0.34966 0.35046 0.35285 0.35776 0.36522 0.37607 0.38574 0.39718 0.39978 0.41047 0.41571 0.41843 0.42506 0.43510 0.44904 0.45747 0.46912 0.48576 0.49701 0.55405 0.59447 0.87270 RFO step: Lambda=-2.48461770D-07. 1 2 3 0.00208033 0.00000307 0.00000000 0.00000155 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.39956 2.80403 2.80866 2.81005 2.78609 2.63548 1.92837 2.68191 2.66361 1.92712 2.93423 2.09652 2.09636 2.91388 2.09103 2.11865 2.91193 2.08826 2.11888 2.08187 2.08737 2.08719 2.08657 2.09023 2.08803 2.08805 2.09033 2.74758 2.74209 2.71391 2.65628 2.70751 2.71114 2.69252 2.06167 2.64148 2.07439 2.63534 2.07064 2.63655 2.07225 2.07019 2.69978 2.07009 2.06970 1.99530 1.97865 1.98371 2.09668 2.07080 2.11114 2.23677 2.01651 2.02973 1.93922 1.94172 1.92779 1.88392 1.90612 1.86283 1.97749 1.87439 1.95092 1.88850 1.90803 1.85940 1.97799 1.88169 1.93461 1.89676 1.90631 1.86240 1.97118 1.89069 1.90190 1.89564 1.91867 1.88363 1.95753 1.92033 1.92403 1.88554 1.87549 1.89932 1.95986 1.92402 1.91762 1.88961 1.87950 1.89140 2.06714 2.15878 2.05726 2.05416 2.13379 2.09523 2.09393 2.08053 2.10872 2.12760 2.17580 1.97975 2.10000 2.07548 2.10770 2.12283 2.11614 2.04416 2.09253 2.07866 2.11200 2.11907 2.06402 2.10010 2.11748 2.06797 2.09772 2.09893 2.09325 2.09100 2.08771 2.10342 2.09205 2.09295 -2.09073 -0.02524 -1.87846 0.22105 2.28653 -2.72455 -0.64010 1.39339 1.24928 -2.94946 -0.91597 1.11537 -3.06778 -1.03529 -2.85043 -0.75040 1.28208 -1.43201 0.66852 2.71359 1.60807 -2.57459 -0.52952 -0.00990 3.14070 -3.04759 0.10300 3.08170 -0.06295 -0.08057 3.05796 0.04202 -3.10887 -3.07876 0.05354 3.06395 0.96627 -1.09105 0.93055 -1.16714 3.05873 -1.08839 3.09711 1.03979 -1.13542 0.96383 3.05869 3.07142 -1.11251 0.98234 1.05303 -3.13091 -1.03605 -1.07474 1.03379 3.11714 3.11699 -1.05766 1.02568 1.09142 -3.08323 -0.99989 3.12714 -0.01147 -0.01625 3.12833 0.01010 -3.13453 -3.12981 0.00874 3.13545 -0.01752 -0.00793 3.12229 -3.13461 0.00407 0.00385 -3.14066 -0.00106 3.14038 -3.13957 0.00187 -0.00347 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0.00008 2.39944 2.80396 2.80855 2.80986 2.78603 2.63554 1.92835 2.68208 2.66360 1.92709 2.93430 2.09667 2.09633 2.91389 2.09104 2.11865 2.91194 2.08830 2.11889 2.08178 2.08740 2.08721 2.08658 2.09022 2.08803 2.08804 2.09030 2.74768 2.74208 2.71400 2.65623 2.70751 2.71118 2.69256 2.06166 2.64145 2.07438 2.63532 2.07065 2.63653 2.07224 2.07019 2.69981 2.07008 2.06970 1.99526 1.97878 1.98347 2.09685 2.07070 2.11109 2.23666 2.01645 2.02992 1.93953 1.94198 1.92754 1.88405 1.90591 1.86255 1.97753 1.87451 1.95090 1.88862 1.90779 1.85941 1.97833 1.88150 1.93466 1.89663 1.90626 1.86235 1.97116 1.89029 1.90219 1.89580 1.91860 1.88365 1.95756 1.92038 1.92403 1.88551 1.87550 1.89926 1.96002 1.92415 1.91757 1.88951 1.87938 1.89137 2.06709 2.15885 2.05724 2.05418 2.13372 2.09528 2.09393 2.08053 2.10873 2.12779 2.17577 1.97959 2.09996 2.07551 2.10771 2.12286 2.11604 2.04424 2.09256 2.07868 2.11195 2.11907 2.06404 2.10008 2.11748 2.06804 2.09765 2.09890 2.09328 2.09100 2.08774 2.10339 2.09205 2.09342 -2.08970 -0.02455 -1.87826 0.22181 2.28695 -2.72744 -0.64274 1.39082 1.24647 -2.95201 -0.91845 1.11570 -3.06753 -1.03518 -2.85028 -0.75032 1.28203 -1.43468 0.66577 2.71081 1.60567 -2.57707 -0.53203 -0.00930 3.14156 -3.04727 0.10359 3.08147 -0.06322 -0.08074 3.05776 0.04257 -3.10858 -3.07827 0.05376 3.06422 0.96693 -1.09046 0.93020 -1.16710 3.05870 -1.08837 3.09752 1.04013 -1.13561 0.96366 3.05847 3.07097 -1.11294 0.98187 1.05265 -3.13127 -1.03646 -1.07538 1.03322 3.11657 3.11645 -1.05813 1.02522 1.09104 -3.08354 -1.00019 3.12695 -0.01161 -0.01643 3.12819 0.01024 -3.13442 -3.12967 0.00886 3.13535 -0.01771 -0.00803 3.12211 -3.13454 0.00411 0.00389 -3.14065 -0.00110 3.14034 -3.13958 0.00186 -0.00351 3.13938 3.13499 -0.00531 0.00565 3.14147 -3.13294 0.00288 0.00161 3.13961 -3.12897 0.00903 -0.00701 3.14046 3.13474 -0.00098 -0.00306 -3.14130 3.13721 -0.00103 0.00408 -3.14084 -3.13393 0.00433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000024 0.009529 0.002080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.205449e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 21 14 5 6 7 8 14 30 12 14 37 8 22 23 9 24 25 10 26 27 28 29 31 32 33 34 35 36 12 13 16 15 17 18 19 38 20 39 19 40 21 41 42 21 43 44 1.2698 1.4838 1.4863 1.487 1.4743 1.3946 1.0204 1.4192 1.4095 1.0198 1.5527 1.1094 1.1093 1.542 1.1065 1.1211 1.5409 1.1051 1.1213 1.1017 1.1046 1.1045 1.1042 1.1061 1.1049 1.1049 1.1062 1.454 1.4511 1.4361 1.4056 1.4328 1.4347 1.4248 1.091 1.3978 1.0977 1.3946 1.0957 1.3952 1.0966 1.0955 1.4287 1.0954 1.0952 -DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0|-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 A76 A77 A78 5 5 6 8 8 14 12 12 14 2 2 2 8 8 22 2 2 2 9 9 24 2 2 2 10 10 26 3 3 3 5 5 28 6 6 6 31 31 32 7 7 7 34 34 35 12 12 13 4 4 11 11 11 17 1 1 3 12 12 19 11 11 20 13 13 19 13 13 21 15 15 17 16 16 21 18 18 20 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 6 7 7 14 30 30 14 37 37 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 5 28 29 28 29 29 31 32 33 32 33 33 34 35 36 35 36 36 13 16 16 11 15 15 17 18 18 3 4 4 19 38 38 20 39 39 19 40 40 21 41 41 17 42 42 21 43 43 20 44 44 114.3222 113.3682 113.6583 120.1308 118.6483 120.9595 128.1575 115.5377 116.2951 111.1089 111.2521 110.4544 107.9406 109.2125 106.7324 113.3018 107.3949 111.7796 108.2032 109.3223 106.536 113.3304 107.8129 110.8452 108.6763 109.2238 106.7077 112.94 108.3284 108.9706 108.6121 109.9319 107.9239 112.1579 110.0265 110.239 108.0333 107.4576 108.823 112.2915 110.2382 109.8716 108.2667 107.6874 108.3694 118.4383 123.6891 117.8725 117.6949 122.2573 120.0476 119.9735 119.2053 120.8209 121.9025 124.664 113.4313 120.3209 118.9164 120.7625 121.6294 121.2458 117.1218 119.8929 119.0983 121.0089 121.414 118.2594 120.3266 121.3229 118.4859 120.1904 120.2598 119.9342 119.8057 119.6169 120.5171 119.8658 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 14 14 14 30 30 30 8 8 30 30 14 14 37 37 12 12 37 37 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 13 13 16 16 12 12 16 16 12 12 13 13 4 4 11 11 11 11 18 18 11 11 17 17 12 12 38 38 11 11 39 39 13 13 40 40 13 13 41 41 16 16 43 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 12 12 12 12 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 8 22 23 8 22 23 9 24 25 9 24 25 10 26 27 10 26 27 5 28 29 5 28 29 1 4 1 4 11 15 11 15 1 3 1 3 3 28 29 3 28 29 3 28 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 15 4 15 17 18 17 18 20 39 20 39 19 38 19 38 19 40 19 40 21 41 21 41 17 42 17 42 21 43 21 43 15 42 15 42 20 44 20 44 18 44 18 119.9172 -119.7898 -1.4463 -107.6279 12.6651 131.0085 -156.1051 -36.6748 79.8355 71.5784 -168.9914 -52.481 63.9062 -175.7707 -59.3179 -163.3179 -42.9948 73.458 -82.0479 38.3031 155.4772 92.1358 -147.5132 -30.3391 -0.5669 179.9488 -174.6142 5.9016 176.5685 -3.6068 -4.6164 175.2083 2.4073 -178.1251 -176.4002 3.0675 175.5516 55.363 -62.5124 53.3165 -66.8722 175.2524 -62.3603 177.4511 59.5757 -65.0549 55.2235 175.2498 175.9793 -63.7424 56.284 60.3339 -179.3877 -59.3614 -61.5779 59.232 178.5988 178.5904 -60.5996 58.7671 62.5338 -176.6562 -57.2894 179.1717 -0.657 -0.9309 179.2403 0.5784 -179.5956 -179.3249 0.501 179.648 -1.0038 -0.4541 178.8941 -179.6002 0.233 0.2205 -179.9463 -0.0609 179.9303 -179.884 0.1072 -0.1987 179.8734 179.6257 -0.3021 0.3193 179.9884 -179.5107 0.1584 0.0914 179.8879 -179.2825 0.514 -0.3973 179.9392 179.6117 -0.0518 -0.1724 -179.9816 179.754 -0.0552 0.23 -179.9595 -179.5668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.20139999999986 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4.626666 9.034159 8.008077 10.360241 5.641686 8.499147 9.001017 10.722347 11.446275 9.877851 10.222728 11.396007 3.485132 2.186218 0.000000 6.163095 2.168528 5.404322 7.338217 2.955083 1.121141 2.730695 4.321945 2.186004 4.237053 9.570820 8.460185 10.777234 6.197969 8.726414 9.727020 10.962090 11.929914 10.019285 10.975663 12.028439 3.416395 2.788903 1.785365 0.000000 5.564387 2.106593 5.656667 7.471044 3.412635 2.593950 1.105059 4.349980 2.693021 2.164754 9.776250 8.431399 10.846236 6.103704 8.316167 10.264021 10.723483 12.170447 9.545537 11.631096 12.530198 3.584881 4.114750 3.653669 2.813961 0.000000 4.671542 2.157562 5.005564 6.484003 2.760467 2.881226 1.121265 4.021385 3.758736 2.183909 8.621099 7.318838 9.620954 5.227563 7.173228 9.163806 9.478965 10.924684 8.342387 10.500406 11.324258 2.433437 3.382006 3.775349 2.682497 1.786288 0.000000 2.526798 2.703839 2.099737 3.980300 2.171766 4.025406 3.292218 1.101678 4.859103 2.851941 6.403805 5.118406 7.606001 2.631247 5.331424 6.788062 7.724038 8.873071 6.718200 8.164157 9.122987 2.526515 3.085915 4.120849 4.790347 4.122143 3.980629 0.000000 3.831506 2.781593 2.110118 4.430473 2.190993 3.545155 4.002322 1.104587 4.385739 4.168995 6.844629 5.792692 8.203778 3.355191 6.375027 6.857817 8.604250 9.314167 7.798526 8.143765 9.298864 3.087790 2.517531 3.174940 4.437255 4.688392 4.680004 1.784045 0.000000 3.243068 4.404570 1.020447 2.517481 3.088802 5.183911 5.442685 2.158141 6.384143 5.471017 4.720551 3.931428 6.146202 2.109632 4.884681 4.548362 6.784404 7.129299 6.250036 5.805039 6.999153 3.409965 3.013363 4.681475 5.741734 6.380315 5.738380 2.968456 2.381840 0.000000 7.143214 2.866425 6.603662 8.723807 4.310779 2.209573 2.925856 5.197752 1.104495 4.119271 11.115584 9.863836 12.315181 7.401655 9.972914 11.376921 12.372086 13.563712 11.283621 12.699535 13.746185 4.894335 4.628810 3.099322 2.553617 2.132042 3.505661 5.228711 5.098708 7.093715 0.000000 6.835795 2.759401 5.851285 8.139045 3.987770 2.182415 3.512815 4.431531 1.104168 4.453868 10.584056 9.403977 11.876859 6.869003 9.696724 10.694862 12.082266 13.066882 11.079359 11.988462 13.126785 4.877841 4.242748 2.519897 3.104748 3.121199 4.349572 4.550307 3.989092 6.205076 1.787222 0.000000 7.844153 3.475169 6.792201 9.020399 4.631576 2.186578 4.142058 5.489783 1.106100 5.456338 11.390689 10.275428 12.685088 7.821745 10.612168 11.431507 12.933155 13.828234 11.974554 12.675680 13.834147 5.425031 4.551694 2.474873 2.519302 3.663978 4.602533 5.827924 5.133412 7.036079 1.782239 1.797429 0.000000 2.718806 2.842173 3.801865 4.972655 2.798310 4.284055 2.210661 3.029550 5.091241 1.104939 7.123487 5.695028 8.061761 3.631006 5.373178 7.855786 7.803322 9.448952 6.566668 9.246736 9.975995 2.347586 3.865744 4.887333 4.649636 3.104073 2.567688 2.387312 3.922334 4.781911 4.993970 5.144423 6.141404 0.000000 4.111863 2.793087 4.658108 6.242973 3.447969 4.070503 2.184795 3.482951 4.333338 1.104947 8.522717 7.107925 9.529336 4.847211 6.867455 9.149425 9.316198 10.902636 8.082430 10.546317 11.361458 3.533807 4.517062 4.774149 4.693719 2.507980 3.105171 2.666401 3.956640 5.562961 4.110513 4.137336 5.439084 1.790854 0.000000 4.440501 3.473588 5.529017 6.739187 4.059829 4.646499 2.181006 4.559562 5.051151 1.106153 8.812192 7.374508 9.657549 5.413545 6.889408 9.605695 9.254731 11.065469 7.946568 10.990463 11.667854 3.698036 5.067136 5.531866 4.872943 2.491028 2.497807 3.892260 5.273728 6.481012 4.571928 5.209059 6.092301 1.785260 1.792997 0.000000 3.241458 6.166554 2.444018 1.019786 4.753984 7.109865 6.901193 3.917662 8.390259 6.628417 2.562551 2.074119 4.004735 2.073706 3.353625 2.465662 4.792218 4.952342 4.528073 3.814726 4.890661 4.612791 4.772217 6.718175 7.523725 7.944468 7.018238 4.367985 4.415487 2.186355 8.991832 8.261516 9.094771 5.687925 6.832627 7.470574 0.000000 2.149300 6.463099 4.107399 2.701784 5.398496 7.804757 6.376040 4.917470 8.980540 5.495550 3.461452 2.156180 3.940427 2.721020 1.090987 4.698504 3.444404 5.375072 2.193291 5.923791 6.211972 4.667402 5.991631 7.945548 8.073423 7.410918 6.328426 4.632475 5.894184 4.779422 9.154396 8.963290 9.923042 4.399013 5.895279 5.851410 3.703772 0.000000 4.983724 7.853098 4.197283 2.617361 6.404810 8.657357 8.643217 5.660607 9.978974 8.442890 2.214264 2.825146 3.483783 3.888650 4.218680 1.097722 4.701882 3.919123 4.975521 2.134922 3.426850 6.259030 6.226313 8.146813 8.997891 9.690848 8.677339 6.189441 6.030319 3.680455 10.647681 9.874469 10.588547 7.489950 8.675582 9.264402 1.845465 4.926625 0.000000 6.351976 10.597267 7.641096 5.374039 9.347261 11.809601 10.606867 8.840300 13.115194 9.823719 3.484654 3.955250 2.186401 6.361077 3.455182 4.657760 1.095736 2.714612 2.172527 4.906619 4.105989 8.611999 9.650528 11.781745 11.965057 11.670086 10.398689 8.765018 9.689231 7.878835 13.372109 13.129732 13.973959 8.726811 10.249222 10.099617 5.869022 4.355784 5.642883 0.000000 7.600268 11.609971 8.241781 5.910945 10.220022 12.670963 11.897458 9.629227 14.041174 11.305955 3.474140 4.672953 2.179574 7.202811 4.903600 3.919109 2.700940 1.096586 4.089495 3.440698 2.166593 9.637220 10.298425 12.434807 12.845498 12.993918 11.713682 9.777467 10.314839 8.171930 14.466442 14.028147 14.794757 10.204281 11.689563 11.758464 5.996070 5.977411 5.015688 2.458632 0.000000 4.651869 8.884212 6.506466 4.642769 7.828745 10.208330 8.652093 7.414792 11.405562 7.707490 3.948428 3.434433 3.444549 5.114183 2.172359 5.383331 2.163663 4.653494 1.095498 6.194918 5.892098 7.006378 8.354750 10.372933 10.375066 9.657905 8.468734 7.123112 8.377300 7.043667 11.513392 11.431771 12.345433 6.648529 8.152026 7.843784 5.483188 2.505460 6.054881 2.509962 4.795877 0.000000 7.318341 10.245977 6.631826 4.955349 8.786298 10.964449 11.047990 8.085849 12.304574 10.862147 3.463394 4.709072 3.944508 6.296859 5.928640 2.163805 5.377212 3.430783 6.195240 1.095443 2.190182 8.618292 8.505422 10.381490 11.245954 12.100900 11.018537 8.626303 8.385698 6.040490 13.013443 12.212068 12.843412 9.886876 11.111132 11.650680 4.280917 6.852443 2.445049 5.983978 4.344044 7.273155 0.000000 8.396992 11.925038 8.338975 6.236683 10.462842 12.794401 12.499505 9.809532 14.175875 12.125298 3.966103 5.419324 3.461957 7.644038 6.214144 3.439090 4.659135 2.167493 5.888445 2.190661 1.095236 10.084110 10.319467 12.349083 13.007032 13.591531 12.374013 10.179415 10.287297 7.964765 14.769871 14.125491 14.802078 11.066025 12.446850 12.758925 5.902012 7.287889 4.317924 4.804479 2.505056 6.814592 2.518564 0.000000 0.8154347 0.1022697 0.0932060 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 11958 LenP2D= 37107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.02D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -899.446617405443 -899.422833110328 0.023784295115 -899.738713223160 -0.315880112832 -899.692000081167 0.046713141993 -899.862332626800 -0.170332545633 -899.890971073940 -0.028638447140 -899.891623523493 -0.000652449553 -899.891807289441 -0.000183765947 -899.891831262436 -0.000023972995 -899.892035232228 -0.000203969792 -899.892034021534 0.000001210693 -899.892035852304 -0.000001830770 -899.892035941937 -0.000000089633 -899.892035987578 -0.000000045641 -899.892035989921 -0.000000002343 -899.892035990131 -0.000000000210 -899.892035990145 -0.000000000015 -899.892035990119 0.000000000026 -899.892035990 18 8.958724147661e+02 -5.247359601645e+03 1.874925717213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83731781e-02 -1.48668406e+00 -9.86694518e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023712727 0.057361187 -0.015866722 0.002074015 -0.011080100 -0.020511881 0.000686717 0.010256164 -0.005952590 0.000604469 0.004752968 0.002019102 0.000637594 0.008861572 0.007192447 -0.001532355 0.002166833 0.010722107 0.008015943 -0.000319770 0.010550989 -0.008393640 0.003223543 0.007020389 0.003265853 -0.000439674 0.001525407 -0.007046791 0.001795934 0.000259383 0.013289952 -0.003952868 0.003761405 0.006754312 -0.022050323 0.008322549 -0.013594237 0.009021762 -0.006004264 -0.023426939 -0.066000775 0.022346439 0.009742912 0.019212096 -0.007977053 0.017134420 0.006872449 -0.001204025 -0.015039793 -0.004261591 -0.000203793 0.004876795 0.014042496 -0.006133574 0.010839336 0.006958960 -0.001385595 -0.013968828 -0.008332613 0.002085673 -0.006696976 -0.014749503 0.006120016 0.001659680 0.000668970 0.002557900 0.003270749 -0.000467607 0.000922426 -0.000019466 0.004363374 -0.000665184 -0.000854260 0.000060947 -0.004419819 -0.005305143 -0.001431427 -0.000155125 -0.001674290 -0.002830095 -0.003621142 -0.002683851 -0.010419228 -0.005565622 -0.000432436 0.001527390 -0.003711097 -0.005473865 -0.005220319 0.001608639 0.002899155 0.003515457 -0.003497355 -0.002732383 -0.000710514 0.003458419 0.005587213 -0.005185300 -0.002052233 -0.000810364 -0.000421432 -0.001204618 0.003833223 0.000103332 0.004498478 0.002001021 0.006280305 -0.004535980 0.005322887 0.003892950 -0.001419384 -0.003985656 -0.004428275 0.001401668 -0.000178571 -0.005522423 0.002723893 -0.004685379 0.002772085 -0.002016776 -0.003461026 0.002638696 -0.001715168 -0.000038478 0.002872898 -0.001355985 0.000177276 -0.004454114 0.002231426 -0.004351521 -0.000944419 -0.000153767 0.066000775 0.010608204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -899.904848596016 -899.905025013550 -0.000176417534 -899.905024429483 0.000000584067 -899.904894221109 0.000130208374 -899.904894298021 -0.000000076912 -899.904894649271 -0.000000351250 -899.904894791286 -0.000000142015 -899.904894797060 -0.000000005774 -899.904894797289 -0.000000000229 -899.904894797423 -0.000000000133 -899.904894797411 0.000000000011 -899.904894797 11 8.952939141973e+02 -5.206620126298e+03 1.854851958913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 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 O O O O O O O O O O O O O O O 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0.96845 0.86221 1.26590 1.04373 1.08044 0.41783 0.26745 0.39728 1.15936 0.83098 0.82493 0.74688 0.89469 0.91743 1.20666 0.05216 0.05374 0.40460 1.15912 0.83123 0.81760 0.71113 0.96003 0.98414 1.17442 0.15686 0.15712 0.45690 1.15907 0.83121 0.81563 0.74566 0.96181 1.02126 1.15179 0.14611 0.23735 0.42625 1.17436 0.81421 0.73548 0.62314 0.80256 0.92964 0.89405 0.04533 0.19582 0.13977 1.17438 0.81426 0.73570 0.61056 0.85390 0.84123 0.92012 0.06810 0.12605 0.18037 1.17436 0.81425 0.73451 0.61445 0.92722 0.81366 0.87799 0.16579 0.04240 0.16147 1.17437 0.81415 0.73805 0.62808 0.74195 0.97062 0.90828 0.04439 0.24588 0.13025 1.17426 0.81434 0.72698 0.67537 0.87484 0.91538 0.91367 0.14286 0.21974 0.21796 1.17424 0.81432 0.72425 0.69745 0.92471 0.87437 0.91183 0.22037 0.15347 0.20788 1.17430 0.81381 0.74591 0.50097 0.90194 0.89659 0.81799 -0.09901 -0.07078 0.17120 1.17437 0.81396 0.76240 0.32378 0.84093 0.91127 0.81901 -0.09631 -0.04992 0.16433 1.17436 0.81383 0.75640 0.44474 0.90749 0.90517 0.79147 -0.25765 -0.10077 0.13161 1.17447 0.81440 0.79132 0.12334 0.84606 0.85247 0.79722 0.12758 0.05408 0.13813 1.17432 0.81408 0.74918 0.56470 0.95980 0.88385 0.78992 0.12838 0.10279 0.20685 1.17435 0.81403 0.74904 0.53077 0.92376 0.89707 0.79847 0.13231 0.05998 0.24951 1.17435 0.81405 0.74937 0.55280 0.93375 0.89082 0.79919 0.20516 0.11787 0.23768 1.17439 0.81400 0.75369 0.55485 0.91919 0.90896 0.78224 0.12570 0.15278 0.24076 1.17440 0.81410 0.75342 0.54271 0.91394 0.91643 0.77657 -0.04288 0.15839 0.22702 1.17440 0.81412 0.75278 0.53763 0.90725 0.91518 0.78356 0.00247 0.16582 0.22465 1.17440 0.81416 0.75393 0.52754 0.92524 0.90226 0.78121 0.12274 0.03727 0.20628 0.51338 0.24251 0.51649 0.28916 0.51804 0.28052 0.51220 0.30760 0.51901 0.27864 0.51204 0.30574 0.51070 0.21794 0.51465 0.26124 0.49976 0.21865 0.51256 0.27580 0.50870 0.26629 0.50961 0.28410 0.50889 0.22800 0.50946 0.27664 0.50970 0.28746 0.50140 0.21457 0.50488 0.18621 0.52209 0.29768 0.51584 0.24711 0.51594 0.24519 0.51610 0.25820 0.51641 0.25743 0.51596 0.25465 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 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.294997 -0.091437 -0.408561 -0.496136 -0.354354 -0.324659 -0.326113 -0.396033 -0.675402 -0.702901 0.147083 0.336162 0.433338 0.280919 -0.373881 -0.329290 -0.475027 -0.426551 -0.234107 -0.277872 -0.245034 0.244116 0.194344 0.201432 0.180201 0.202348 0.182221 0.271361 0.224112 0.281590 0.211639 0.225009 0.206288 0.263112 0.213901 0.202848 0.284032 0.308917 0.180228 0.237041 0.238864 0.225703 0.226162 0.229386 0.00000 -1.17110237e-02 -1.60207607e+00 2.40872709e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0298 -4.0721 0.6122 4.1179 -114.3048 -117.0709 -129.3274 -3.7032 -0.8231 -7.8566 5.9296 3.1635 -9.0931 -3.7032 -0.8231 -7.8566 -150.0776 0.6102 38.6719 -44.8378 -12.9376 -25.2538 -16.4529 4.8176 14.5162 13.7931 -12678.4333 -1463.1982 -488.2470 118.2001 -34.4041 94.9114 120.7049 -29.1230 194.8593 -2349.9296 -2415.3718 -326.9714 -31.2624 -4.6649 19.4029 0 -899.9048948 6.411E-9 3.695E-5 4.4085117,2.3519724,-6.7604841,-2.7532719,-0.6119266,-5.8411862 C01 [X(C17H23N3O1)] -0.011711 -1.6020761 0.2408727 @ -0.000081604 -0.000122157 0.000060260 0.000014502 -0.000042719 -0.000068098 -0.000005656 -0.000005371 -0.000011047 0.000040961 -0.000088527 0.000075854 0.000049933 0.000043711 0.000045197 -0.000026565 0.000010763 0.000031611 -0.000027248 -0.000060114 0.000057430 -0.000033359 -0.000021858 0.000035669 -0.000004642 0.000002609 -0.000036424 0.000032750 -0.000007614 -0.000031270 -0.000021579 0.000018671 -0.000018867 -0.000007235 0.000080424 -0.000045679 0.000039650 -0.000005445 0.000013304 0.000090253 0.000205650 -0.000108540 0.000070900 -0.000050268 0.000046399 -0.000038202 -0.000068488 0.000025178 -0.000006953 0.000013396 -0.000006836 -0.000039022 -0.000002947 0.000000212 -0.000023053 0.000035206 -0.000013309 0.000046651 -0.000015575 0.000019252 -0.000024242 0.000025805 -0.000013823 -0.000038107 -0.000011603 -0.000046661 0.000004187 0.000018783 0.000005305 0.000007816 -0.000004166 -0.000007294 0.000004615 0.000008672 0.000004296 0.000025400 -0.000017117 0.000006481 -0.000001608 -0.000001979 -0.000001224 -0.000027369 -0.000043707 -0.000008074 0.000015468 0.000000939 0.000004006 0.000011590 0.000001499 0.000001364 0.000003653 0.000023265 -0.000007952 0.000004021 -0.000000023 0.000005065 0.000006389 -0.000014981 0.000000537 -0.000005146 0.000020168 0.000000365 -0.000006652 0.000005562 0.000009254 -0.000002014 0.000005103 -0.000002536 -0.000017533 0.000031585 -0.000004386 -0.000008552 0.000005857 -0.000006165 0.000007929 0.000011710 -0.000008203 -0.000007432 0.000009039 -0.000001331 -0.000002000 0.000007977 -0.000001574 0.000000029 0.000005129 -0.000003687 -0.000013470 -0.000002334 -0.000000298 -0.000007453 -0.000004532 0.000006239 262.20139999999986 AuxInfo=1/0/N:9,10,6,7,21,20,19,18,17,16,15,8,5,13,11,12,14,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1/rA:44O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s6;s7;;s4s11;s11;s1s3s4;s12;s11;s13;s13;s15s17;s16;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s10;s4;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000235661 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:9,10,6,7,21,20,19,18,17,16,15,8,5,13,11,12,14,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1/rA:44O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s6;s7;;s4s11;s11;s1s3s4;s12;s11;s13;s13;s15s17;s16;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s10;s4;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29768.inp" -scrdir="/scratch/" chk=000235661-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 000235661 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000196 0.000058 0.083354 0.026016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.131929e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1556.5693575856 256 596 256 77 77 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 44 44 44 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 0 262.20139999999986 AuxInfo=1/0/N:9,10,6,7,21,20,19,18,17,16,15,8,5,13,11,12,14,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1/rA:44O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s6;s7;;s4s11;s11;s1s3s4;s12;s11;s13;s13;s15s17;s16;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s10;s4;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.405518 0.000000 2.330046 3.819976 0.000000 2.373831 5.866034 2.344171 0.000000 3.367903 1.483830 2.523722 4.492529 0.000000 5.764867 1.486278 4.834435 6.955606 2.495481 0.000000 4.520607 1.487016 4.680915 6.403063 2.482604 2.488773 0.000000 2.812710 2.504443 1.474336 3.723028 1.552727 3.597147 3.477218 0.000000 6.898482 2.529781 6.018819 8.233762 3.829520 1.541957 3.145411 4.644347 0.000000 3.785909 2.529938 4.544200 5.980536 3.061959 3.847289 1.540925 3.483481 4.382864 0.000000 4.442241 8.249402 4.771926 2.458898 6.845588 9.299809 8.685328 6.178918 10.637238 8.194405 0.000000 3.009747 7.010608 3.715920 1.419205 5.670673 8.161091 7.346547 5.012510 9.457608 6.774287 1.453956 0.000000 5.431237 9.459485 6.121671 3.778774 8.088418 10.559229 9.752920 7.479417 11.903042 9.159585 1.451053 2.495784 0.000000 1.269790 4.560874 1.394634 1.409524 3.278507 5.754345 5.051182 2.486556 6.971416 4.602674 3.811856 2.544150 5.033318 0.000000 2.897504 7.200976 4.411314 2.473743 6.005138 8.472588 7.253040 5.464263 9.716775 6.476887 2.477194 1.405641 2.849447 3.042186 0.000000 5.227020 8.537094 4.902529 2.910880 7.085840 9.430289 9.189021 6.374889 10.774698 8.871307 1.436139 2.548127 2.473162 4.306554 3.813717 0.000000 5.342088 9.573573 6.549877 4.278371 8.302147 10.776118 9.650406 7.766683 12.082182 8.906644 2.497133 2.859520 1.432753 5.282958 2.457814 3.789318 0.000000 6.799374 10.699388 7.252938 4.947811 9.287732 11.726849 11.072495 8.667509 13.095500 10.541064 2.489061 3.806608 1.434674 6.286391 4.284095 2.822566 2.493472 0.000000 4.257790 8.548218 5.826455 3.770088 7.375488 9.822785 8.496167 6.885419 11.073960 7.661277 2.853123 2.455226 2.447279 4.465069 1.424823 4.287851 1.394562 3.762280 0.000000 6.612987 9.875467 6.247070 4.308518 8.413314 10.707379 10.555929 7.720435 12.064144 10.264717 2.474244 3.822875 2.849080 5.703581 4.950781 1.397812 4.281802 2.440863 5.124367 0.000000 7.304226 10.892217 7.316192 5.167304 9.438644 11.802783 11.437417 8.781031 13.177647 11.038079 2.870914 4.324094 2.468092 6.571751 5.145920 2.451046 3.774688 1.395201 4.915260 1.428665 0.000000 2.822681 2.150812 2.709574 4.167361 1.109428 3.245840 2.511525 2.168649 4.601841 2.864094 6.384435 5.154696 7.517814 2.980828 5.317259 6.798548 7.604475 8.764570 6.623259 8.136683 9.041705 0.000000 4.086213 2.140769 2.798820 4.703927 1.109347 2.503724 3.296021 2.185241 3.974835 4.112781 6.941505 5.928217 8.234234 3.718497 6.449855 6.991799 8.597562 9.329429 7.804684 8.242717 9.343866 1.780491 0.000000 5.894099 2.101604 4.542482 6.720841 2.559154 1.106524 3.408808 3.450581 2.160562 4.626666 9.034159 8.008078 10.360241 5.641687 8.499148 9.001018 10.722348 11.446275 9.877851 10.222728 11.396007 3.485132 2.186218 0.000000 6.163095 2.168528 5.404322 7.338217 2.955083 1.121141 2.730695 4.321945 2.186003 4.237052 9.570820 8.460185 10.777235 6.197970 8.726414 9.727021 10.962090 11.929914 10.019285 10.975664 12.028440 3.416396 2.788903 1.785365 0.000000 5.564387 2.106594 5.656667 7.471045 3.412635 2.593951 1.105060 4.349980 2.693021 2.164754 9.776251 8.431400 10.846236 6.103705 8.316167 10.264022 10.723483 12.170447 9.545537 11.631096 12.530198 3.584880 4.114750 3.653669 2.813961 0.000000 4.671541 2.157562 5.005563 6.484002 2.760466 2.881227 1.121264 4.021384 3.758736 2.183909 8.621098 7.318837 9.620953 5.227563 7.173227 9.163806 9.478965 10.924683 8.342386 10.500405 11.324257 2.433437 3.382006 3.775350 2.682498 1.786288 0.000000 2.526798 2.703839 2.099736 3.980301 2.171766 4.025406 3.292218 1.101678 4.859103 2.851940 6.403805 5.118406 7.606001 2.631247 5.331424 6.788062 7.724038 8.873071 6.718200 8.164157 9.122987 2.526515 3.085915 4.120850 4.790348 4.122144 3.980629 0.000000 3.831506 2.781592 2.110118 4.430473 2.190993 3.545155 4.002323 1.104587 4.385739 4.168995 6.844629 5.792692 8.203777 3.355191 6.375027 6.857817 8.604250 9.314167 7.798526 8.143765 9.298864 3.087790 2.517531 3.174940 4.437255 4.688392 4.680003 1.784045 0.000000 3.243067 4.404569 1.020448 2.517481 3.088802 5.183911 5.442685 2.158141 6.384143 5.471016 4.720551 3.931428 6.146202 2.109632 4.884681 4.548362 6.784404 7.129299 6.250036 5.805038 6.999154 3.409964 3.013363 4.681475 5.741734 6.380316 5.738379 2.968456 2.381839 0.000000 7.143215 2.866425 6.603662 8.723807 4.310780 2.209574 2.925856 5.197752 1.104496 4.119270 11.115584 9.863836 12.315182 7.401656 9.972915 11.376922 12.372087 13.563712 11.283621 12.699535 13.746186 4.894335 4.628811 3.099323 2.553617 2.132042 3.505661 5.228711 5.098709 7.093715 0.000000 6.835795 2.759401 5.851285 8.139045 3.987769 2.182415 3.512816 4.431531 1.104168 4.453868 10.584056 9.403977 11.876860 6.869004 9.696724 10.694863 12.082267 13.066882 11.079359 11.988462 13.126785 4.877841 4.242748 2.519897 3.104747 3.121199 4.349572 4.550307 3.989092 6.205076 1.787222 0.000000 7.844153 3.475169 6.792201 9.020399 4.631576 2.186579 4.142058 5.489783 1.106101 5.456338 11.390689 10.275429 12.685089 7.821746 10.612168 11.431508 12.933156 13.828234 11.974555 12.675680 13.834148 5.425032 4.551695 2.474873 2.519302 3.663979 4.602533 5.827924 5.133412 7.036080 1.782240 1.797429 0.000000 2.718805 2.842174 3.801865 4.972655 2.798310 4.284056 2.210661 3.029551 5.091241 1.104940 7.123487 5.695028 8.061760 3.631006 5.373178 7.855786 7.803322 9.448952 6.566667 9.246736 9.975994 2.347586 3.865744 4.887334 4.649637 3.104074 2.567687 2.387313 3.922334 4.781911 4.993970 5.144424 6.141405 0.000000 4.111862 2.793087 4.658108 6.242973 3.447969 4.070504 2.184795 3.482951 4.333338 1.104946 8.522717 7.107925 9.529336 4.847211 6.867455 9.149426 9.316198 10.902636 8.082429 10.546317 11.361458 3.533807 4.517062 4.774149 4.693719 2.507980 3.105170 2.666402 3.956641 5.562961 4.110513 4.137336 5.439085 1.790854 0.000000 4.440500 3.473589 5.529016 6.739187 4.059829 4.646499 2.181006 4.559562 5.051151 1.106153 8.812192 7.374508 9.657549 5.413545 6.889408 9.605695 9.254731 11.065468 7.946568 10.990463 11.667854 3.698036 5.067137 5.531866 4.872943 2.491028 2.497807 3.892261 5.273729 6.481012 4.571928 5.209059 6.092302 1.785260 1.792997 0.000000 3.241458 6.166554 2.444018 1.019786 4.753984 7.109865 6.901192 3.917662 8.390258 6.628416 2.562552 2.074119 4.004735 2.073706 3.353625 2.465663 4.792219 4.952342 4.528073 3.814727 4.890661 4.612790 4.772217 6.718175 7.523725 7.944468 7.018237 4.367985 4.415486 2.186355 8.991832 8.261516 9.094771 5.687924 6.832626 7.470574 0.000000 2.149300 6.463098 4.107398 2.701784 5.398496 7.804757 6.376039 4.917470 8.980540 5.495550 3.461453 2.156180 3.940427 2.721020 1.090987 4.698505 3.444405 5.375072 2.193291 5.923791 6.211972 4.667402 5.991631 7.945549 8.073423 7.410918 6.328426 4.632475 5.894184 4.779422 9.154396 8.963289 9.923042 4.399012 5.895278 5.851409 3.703772 0.000000 4.983724 7.853097 4.197283 2.617361 6.404810 8.657357 8.643216 5.660607 9.978974 8.442889 2.214264 2.825146 3.483783 3.888649 4.218680 1.097723 4.701882 3.919123 4.975522 2.134923 3.426851 6.259030 6.226313 8.146813 8.997891 9.690848 8.677338 6.189441 6.030319 3.680454 10.647681 9.874469 10.588547 7.489950 8.675582 9.264402 1.845465 4.926625 0.000000 6.351976 10.597267 7.641096 5.374038 9.347261 11.809601 10.606867 8.840299 13.115194 9.823719 3.484653 3.955249 2.186401 6.361076 3.455181 4.657760 1.095736 2.714611 2.172527 4.906619 4.105988 8.611999 9.650527 11.781745 11.965057 11.670086 10.398689 8.765018 9.689231 7.878834 13.372109 13.129732 13.973959 8.726810 10.249221 10.099617 5.869022 4.355784 5.642883 0.000000 7.600268 11.609970 8.241781 5.910945 10.220023 12.670963 11.897458 9.629227 14.041174 11.305955 3.474140 4.672953 2.179574 7.202810 4.903599 3.919109 2.700939 1.096587 4.089496 3.440698 2.166593 9.637221 10.298425 12.434807 12.845498 12.993918 11.713682 9.777467 10.314839 8.171930 14.466442 14.028147 14.794758 10.204280 11.689563 11.758464 5.996070 5.977411 5.015688 2.458631 0.000000 4.651870 8.884213 6.506466 4.642769 7.828746 10.208330 8.652093 7.414791 11.405562 7.707490 3.948428 3.434433 3.444549 5.114183 2.172359 5.383331 2.163663 4.653494 1.095497 6.194918 5.892097 7.006378 8.354750 10.372933 10.375066 9.657905 8.468733 7.123112 8.377300 7.043667 11.513392 11.431771 12.345433 6.648529 8.152026 7.843784 5.483187 2.505460 6.054881 2.509962 4.795876 0.000000 7.318341 10.245976 6.631827 4.955349 8.786298 10.964449 11.047990 8.085849 12.304574 10.862147 3.463394 4.709072 3.944509 6.296859 5.928640 2.163805 5.377212 3.430783 6.195241 1.095443 2.190183 8.618292 8.505422 10.381490 11.245955 12.100900 11.018537 8.626304 8.385698 6.040491 13.013443 12.212068 12.843412 9.886876 11.111132 11.650680 4.280917 6.852444 2.445049 5.983978 4.344044 7.273154 0.000000 8.396993 11.925038 8.338975 6.236684 10.462842 12.794401 12.499505 9.809533 14.175875 12.125298 3.966103 5.419324 3.461958 7.644038 6.214144 3.439089 4.659135 2.167493 5.888446 2.190662 1.095237 10.084110 10.319467 12.349083 13.007032 13.591532 12.374013 10.179416 10.287297 7.964765 14.769871 14.125491 14.802078 11.066025 12.446851 12.758926 5.902013 7.287890 4.317925 4.804479 2.505056 6.814592 2.518564 0.000000 C17H23N3O 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 0 262.20139999999986 AuxInfo=1/0/N:9,10,6,7,21,20,19,18,17,16,15,8,5,13,11,12,14,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1/rA:44O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s6;s7;;s4s11;s11;s1s3s4;s12;s11;s13;s13;s15s17;s16;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s10;s4;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8154347 0.1022697 0.0932060 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= 14878 NPrTT= 75201 LenC2= 11958 LenP2D= 37107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.02D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -899.464871541832 -899.367414180147 0.097457361685 -899.732600676091 -0.365186495944 -899.716056991316 0.016543684775 -899.847277034390 -0.131220043074 -899.903868825797 -0.056591791406 -899.904354226871 -0.000485401074 -899.904729396835 -0.000375169964 -899.904771086489 -0.000041689654 -899.904773435492 -0.000002349003 -899.904886046034 -0.000112610542 -899.904886316163 -0.000000270129 -899.904886285930 0.000000030233 -899.904886482379 -0.000000196449 -899.904886490087 -0.000000007708 -899.904886490741 -0.000000000654 -899.904886490831 -0.000000000090 -899.904886490863 -0.000000000032 -899.904886491 18 8.952939510733e+02 -5.206620183617e+03 1.854851988467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549590013. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.96D+02 1.41D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.71D+02 2.25D+00. 132 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 6.75D-01 7.23D-02. 132 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 2.01D-04 1.05D-03. 75 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 3.66D-08 1.84D-05. 8 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 4.96D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.56D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 613 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.826 7.097 234.661 15.494 -4.635 117.681 502.951 24.656 501.737 41.660 -17.932 189.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3612.200S 2017-12-17T05:06:38.000+01:00 -18.73102 -14.04102 -14.02698 -13.97931 -10.03053 -9.95461 -9.92617 -9.92259 -9.91716 -9.91637 -9.91626 -9.91340 -9.91179 -9.90875 -9.90871 -9.90777 -9.90141 -9.89699 -9.89194 -9.87925 -9.86667 -0.96088 -0.86847 -0.84233 -0.82452 -0.78931 -0.74300 -0.70422 -0.68323 -0.67495 -0.67208 -0.65395 -0.63141 -0.58818 -0.56591 -0.56314 -0.55289 -0.54646 -0.53143 -0.51281 -0.49958 -0.48881 -0.45612 -0.43854 -0.43512 -0.42923 -0.41840 -0.40655 -0.39575 -0.39272 -0.38791 -0.38610 -0.37872 -0.37130 -0.36023 -0.35633 -0.35326 -0.35095 -0.34138 -0.33181 -0.33102 -0.32408 -0.31306 -0.30075 -0.30016 -0.29864 -0.29709 -0.29426 -0.28809 -0.27905 -0.27392 -0.23144 -0.22217 -0.21856 -0.21178 -0.17720 -0.15244 -0.06902 -0.04065 -0.01682 0.01876 0.02073 0.05395 0.07170 0.08183 0.09492 0.10277 0.10560 0.10777 0.11369 0.11737 0.12346 0.12415 0.12990 0.13517 0.13837 0.14253 0.14554 0.15007 0.15202 0.16376 0.16592 0.16894 0.17424 0.17996 0.18499 0.19045 0.19587 0.19910 0.20116 0.20410 0.21234 0.21335 0.22208 0.22296 0.22754 0.23178 0.24083 0.24114 0.24832 0.25854 0.26096 0.27712 0.27998 0.28142 0.28773 0.29638 0.30219 0.30341 0.31343 0.31775 0.31899 0.32626 0.33345 0.33723 0.34346 0.34779 0.34952 0.35118 0.36419 0.36671 0.36935 0.37649 0.38105 0.38718 0.38802 0.38993 0.39857 0.40401 0.40573 0.41088 0.41323 0.41780 0.42263 0.42661 0.43067 0.43809 0.44680 0.45523 0.46515 0.47504 0.47858 0.49172 0.49525 0.50324 0.51367 0.53084 0.54848 0.55653 0.58057 0.58235 0.58964 0.60149 0.60473 0.62841 0.63935 0.64501 0.66833 0.68771 0.71036 0.72474 0.74062 0.76141 0.77855 0.78069 0.80321 0.80915 0.82506 0.83781 0.84271 0.86639 0.88877 0.89836 0.91654 0.92685 0.92927 0.93778 0.95034 0.96760 0.97550 0.98354 0.99767 1.00100 1.01537 1.02606 1.04571 1.05231 1.05892 1.07355 1.08771 1.09538 1.09728 1.10264 1.12091 1.14036 1.15027 1.17962 1.18548 1.19542 1.20867 1.22042 1.24502 1.25160 1.27956 1.32148 1.33442 1.33836 1.35990 1.38001 1.41930 1.45977 1.47254 1.51750 1.54852 1.74961 22.26907 22.40105 22.48053 22.50294 22.54403 22.56660 22.56841 22.57731 22.62477 22.63742 22.65521 22.66019 22.66457 22.69066 22.71998 22.76713 22.79266 31.47198 31.52257 31.54460 41.56822 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 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.294913 -0.091445 -0.408527 -0.496048 -0.354405 -0.324537 -0.326126 -0.396026 -0.675432 -0.702810 0.147229 0.336078 0.433384 0.280669 -0.373819 -0.329348 -0.474994 -0.426611 -0.234110 -0.277908 -0.245057 0.244125 0.194366 0.201399 0.180203 0.202338 0.182200 0.271358 0.224112 0.281586 0.211641 0.225014 0.206287 0.263084 0.213870 0.202832 0.284021 0.308889 0.180239 0.237045 0.238879 0.225708 0.226164 0.229396 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 C C C C C C C C C C C C C C C C C -0.294913 -0.091445 -0.126941 -0.212027 0.084085 0.057066 0.058413 0.099443 -0.032489 -0.023024 0.147229 0.336078 0.433384 0.280669 -0.064930 -0.149109 -0.237948 -0.187732 -0.008403 -0.051745 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