Gaussian 09 GINC-KIMIK2111 CBGUSER 000116099 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:12,14,10,13,9,5,6,7,8,11,3,4,2,1/E:(6,7)(8,9)/CRV:10.3,13.1/rA:34OO1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s1s2s4;s10;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29284.inp" -scrdir="/scratch/" chk=000116099.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000116099 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 11 13 11 5 6 9 7 8 11 7 15 16 8 17 18 19 20 21 22 10 23 24 12 25 26 27 28 29 14 30 31 32 33 34 1.3698 1.4322 1.2296 1.4707 1.4706 1.4623 1.4644 1.4605 1.397 1.5294 1.0926 1.0981 1.5284 1.0982 1.0966 1.0939 1.0969 1.0969 1.0948 1.5265 1.0979 1.0973 1.5209 1.0966 1.0933 1.0947 1.0947 1.0946 1.5139 1.0957 1.0956 1.0935 1.095 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 6 7 7 8 3 3 3 7 7 15 3 3 3 8 8 17 4 4 4 5 5 19 4 4 4 6 6 21 3 3 3 10 10 23 9 9 9 12 12 25 1 1 2 10 10 10 27 27 28 1 1 1 14 14 30 13 13 13 32 32 33 1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 6 9 9 8 11 11 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 10 23 24 23 24 24 12 25 26 25 26 26 2 4 4 27 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 116.1501 110.4957 110.5451 110.5527 115.0875 124.0866 120.5369 110.9502 112.4218 110.7288 105.0016 109.5929 107.9422 110.7796 110.5381 110.0876 109.4856 108.3376 107.528 111.0833 111.1101 107.0195 109.5108 110.614 107.4178 111.208 107.1251 110.5812 110.5225 109.9395 107.3584 110.3153 111.2267 109.4926 110.0812 108.4297 107.2022 111.3582 110.374 112.4854 109.2476 105.51 107.6699 123.0723 112.6459 124.2817 111.0578 110.974 110.3236 108.3032 108.074 107.9975 109.0096 109.4379 109.447 109.7401 109.7381 109.4534 110.9639 110.5925 110.5929 108.8571 108.8557 106.8651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 1 1 1 30 30 30 31 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 2 4 14 30 31 7 15 16 7 15 16 8 17 18 8 17 18 10 23 24 10 23 24 5 19 20 5 19 20 6 21 22 6 21 22 1 2 1 2 4 19 20 4 19 20 4 19 20 4 21 22 4 21 22 4 21 22 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 34 -0.0073 179.8992 -179.9992 -59.9722 59.9707 -58.7555 -176.0015 63.1702 178.5374 61.2914 -59.5369 58.8656 -62.6785 178.6719 -178.4317 60.0242 -58.6254 -61.411 61.0395 179.3369 175.9151 -61.6344 56.663 -49.9513 -172.1284 70.8875 136.2148 14.0377 -102.9464 50.2095 -70.6577 172.6517 -135.7186 103.4142 -13.2764 0.1028 -179.9921 -173.4123 6.4929 53.288 176.3893 -65.4088 174.9854 -61.9133 56.2886 -69.2985 53.8029 172.0048 -53.708 65.1413 -176.5202 68.4531 -172.6976 -54.3591 -174.5567 -55.7074 62.631 -179.124 -57.6029 62.672 57.7552 179.2762 -60.4489 -59.2283 62.2928 -177.4324 -60.2802 60.2501 179.91 177.5455 -61.9242 57.7357 62.0429 -177.4268 -57.7669 -179.9986 -59.088 59.0923 60.1612 -178.9282 -60.7478 -60.1485 60.7621 178.9424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 6957 LenP2D= 22767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.72D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00390 0.00449 0.00582 0.00637 0.00709 0.00999 0.01259 0.01298 0.01729 0.02071 0.02096 0.02897 0.03699 0.04194 0.04401 0.04621 0.04822 0.04934 0.05426 0.05487 0.05505 0.05575 0.05580 0.05634 0.05676 0.05770 0.05818 0.06155 0.06185 0.06851 0.08012 0.08333 0.08718 0.08999 0.09056 0.09090 0.09324 0.09624 0.10000 0.11058 0.12175 0.12706 0.13016 0.13566 0.14816 0.15986 0.15999 0.16001 0.16026 0.16097 0.16167 0.16677 0.18730 0.21291 0.21987 0.22149 0.24254 0.24915 0.25079 0.25207 0.26788 0.28244 0.29455 0.30025 0.30744 0.30938 0.33593 0.33689 0.33889 0.33908 0.33984 0.34025 0.34054 0.34057 0.34091 0.34166 0.34185 0.34211 0.34245 0.34264 0.34279 0.34290 0.34307 0.34366 0.34449 0.34489 0.35047 0.35268 0.36117 0.36853 0.37606 0.41526 0.46206 0.50045 0.86969 RFO step: Lambda=-4.28594983D-08. 1 2 3 0.00155222 0.00000153 0.00000000 0.00000100 0.00000073 0.00000073 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 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 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 2.66910 2.81351 2.38686 2.80622 2.80967 2.80689 2.78815 2.78776 2.60456 2.91356 2.08588 2.11899 2.90973 2.11736 2.08957 2.07740 2.09618 2.09532 2.08200 2.91635 2.12098 2.09375 2.91816 2.09099 2.09266 2.09119 2.09081 2.08804 2.88386 2.08821 2.08861 2.08897 2.08577 2.08564 1.99971 1.92155 1.97528 1.95624 2.00627 2.18424 2.09164 1.93250 1.90801 1.94145 1.89328 1.90377 1.88356 1.92944 1.94928 1.89605 1.90146 1.90275 1.88382 1.92192 1.90304 1.90547 1.93383 1.89792 1.90135 1.92046 1.90786 1.88920 1.90313 1.94082 1.90204 1.98189 1.94760 1.87217 1.90630 1.88967 1.86112 1.95104 1.89061 1.92720 1.92654 1.90225 1.86429 2.14766 1.94457 2.19096 1.94125 1.93999 1.93969 1.87970 1.88024 1.88020 1.85988 1.89719 1.89704 1.96181 1.96175 1.88442 1.91554 1.93687 1.93579 1.89070 1.89103 1.89269 0.00193 -3.13652 -3.12115 -1.00296 1.04399 -1.03591 -3.12077 1.08404 3.04280 0.95794 -1.12043 1.04158 -1.07865 3.12872 -3.02644 1.13651 -0.93931 -1.21864 0.94507 2.97749 2.87864 -1.24084 0.79158 -0.91582 -3.04104 1.16670 2.27483 0.14961 -1.92584 0.92217 -1.16734 3.04627 -2.26566 1.92802 -0.14156 -0.02050 3.12432 -3.11082 0.03400 0.95255 3.05937 -1.13457 3.04626 -1.13011 0.95914 -1.18945 0.91737 3.00662 -0.96372 1.12866 -3.05678 1.18454 -3.00626 -0.90852 -3.04681 -0.95443 1.14331 -3.04949 -0.92305 1.11282 1.04773 -3.10902 -1.07315 -0.97242 1.15402 -3.09329 -1.03932 1.05506 -3.13417 3.13824 -1.05057 1.04339 1.09590 -3.09291 -0.99895 -3.14140 -1.05219 1.05285 1.06529 -3.12869 -1.02365 -1.06511 1.02410 3.12914 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00015 0.00020 0.00003 0.00010 0.00002 -0.00005 0.00005 -0.00015 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 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0.00035 -0.00051 -0.00066 0.00017 0.00019 0.00031 0.00008 0.00011 0.00023 0.00015 0.00018 0.00030 0.00010 0.00000 0.00019 0.00008 -0.00002 0.00017 0.00019 0.00010 0.00029 0.00022 0.00021 0.00019 0.00017 0.00015 0.00014 0.00018 0.00016 0.00015 -0.00079 -0.00087 -0.00088 -0.00087 -0.00095 -0.00096 -0.00081 -0.00089 -0.00090 -0.00001 -0.00009 0.00009 -0.00009 -0.00017 0.00001 0.00005 -0.00003 0.00015 0.00001 0.00002 -0.00003 0.00004 0.00008 0.00009 0.00006 0.00001 0.00003 0.00003 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00006 -0.00003 0.00000 -0.00004 -0.00008 0.00013 -0.00001 0.00003 0.00000 -0.00001 -0.00006 0.00000 0.00004 0.00005 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00008 0.00007 -0.00005 0.00000 -0.00002 -0.00008 -0.00002 0.00003 0.00006 0.00003 0.00009 -0.00003 0.00003 -0.00003 -0.00010 0.00004 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-0.00216 -0.00237 -0.00242 0.00018 0.00027 0.00022 0.00193 0.00201 0.00196 0.00106 0.00092 -0.00088 -0.00101 0.00016 0.00028 0.00042 0.00006 0.00018 0.00031 0.00014 0.00026 0.00040 0.00001 -0.00018 0.00010 0.00000 -0.00020 0.00009 0.00011 -0.00008 0.00021 0.00085 0.00085 0.00092 0.00080 0.00080 0.00087 0.00083 0.00083 0.00090 -0.00120 -0.00125 -0.00128 -0.00127 -0.00132 -0.00135 -0.00121 -0.00126 -0.00129 -0.00001 -0.00004 0.00004 -0.00014 -0.00017 -0.00009 0.00007 0.00004 0.00012 2.66912 2.81337 2.38703 2.80629 2.80985 2.80700 2.78816 2.78782 2.60444 2.91358 2.08584 2.11894 2.90971 2.11730 2.08955 2.07737 2.09612 2.09524 2.08199 2.91625 2.12099 2.09374 2.91815 2.09100 2.09263 2.09115 2.09080 2.08801 2.88385 2.08821 2.08861 2.08898 2.08573 2.08560 1.99978 1.92160 1.97534 1.95595 2.00626 2.18434 2.09164 1.93236 1.90797 1.94151 1.89334 1.90382 1.88358 1.92944 1.94923 1.89593 1.90155 1.90283 1.88383 1.92191 1.90305 1.90534 1.93400 1.89778 1.90145 1.92036 1.90774 1.88911 1.90318 1.94094 1.90218 1.98203 1.94758 1.87208 1.90629 1.88968 1.86110 1.95100 1.89071 1.92724 1.92650 1.90219 1.86429 2.14746 1.94482 2.19091 1.94127 1.93987 1.93973 1.87972 1.88027 1.88021 1.85997 1.89725 1.89707 1.96181 1.96173 1.88427 1.91556 1.93685 1.93573 1.89067 1.89101 1.89280 0.00165 -3.13694 -3.12051 -1.00223 1.04459 -1.03592 -3.12075 1.08403 3.04309 0.95826 -1.12014 1.04160 -1.07871 3.12875 -3.02653 1.13635 -0.93937 -1.21700 0.94677 2.97908 2.88039 -1.23902 0.79329 -0.91613 -3.04155 1.16613 2.27267 0.14724 -1.92826 0.92235 -1.16707 3.04648 -2.26373 1.93003 -0.13960 -0.01945 3.12524 -3.11170 0.03299 0.95271 3.05965 -1.13415 3.04632 -1.12993 0.95945 -1.18931 0.91763 3.00702 -0.96371 1.12848 -3.05668 1.18454 -3.00646 -0.90843 -3.04670 -0.95451 1.14351 -3.04863 -0.92220 1.11375 1.04853 -3.10823 -1.07228 -0.97158 1.15485 -3.09239 -1.04052 1.05381 -3.13545 3.13696 -1.05189 1.04203 1.09469 -3.09416 -1.00024 -3.14141 -1.05223 1.05290 1.06514 -3.12887 -1.02374 -1.06504 1.02414 3.12927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.006594 0.001552 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.571870e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 11 13 11 5 6 9 7 8 11 7 15 16 8 17 18 19 20 21 22 10 23 24 12 25 26 27 28 29 14 30 31 32 33 34 1.4124 1.4888 1.2631 1.485 1.4868 1.4853 1.4754 1.4752 1.3783 1.5418 1.1038 1.1213 1.5398 1.1205 1.1058 1.0993 1.1093 1.1088 1.1017 1.5433 1.1224 1.108 1.5442 1.1065 1.1074 1.1066 1.1064 1.1049 1.5261 1.105 1.1052 1.1054 1.1037 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 6 7 7 8 3 3 3 7 7 15 3 3 3 8 8 17 4 4 4 5 5 19 4 4 4 6 6 21 3 3 3 10 10 23 9 9 9 12 12 25 1 1 2 10 10 10 27 27 28 1 1 1 14 14 30 13 13 13 32 32 33 1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 6 9 9 8 11 11 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 10 23 24 23 24 24 12 25 26 25 26 26 2 4 4 27 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 114.5751 110.0966 113.1751 112.0842 114.9509 125.148 119.8423 110.7243 109.321 111.2369 108.4771 109.0781 107.9199 110.5487 111.6857 108.6357 108.9456 109.0193 107.9347 110.118 109.036 109.1754 110.8004 108.7426 108.9395 110.0344 109.3126 108.243 109.0414 111.201 108.9787 113.5541 111.5895 107.2676 109.2231 108.2699 106.6344 111.7863 108.324 110.4206 110.3828 108.9908 106.8161 123.0516 111.4154 125.5326 111.2254 111.1534 111.1359 107.6991 107.7296 107.7273 106.5636 108.7008 108.6926 112.4036 112.3999 107.9694 109.7524 110.9745 110.9124 108.329 108.3481 108.4434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 1 1 1 30 30 30 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 2 4 14 30 31 7 15 16 7 15 16 8 17 18 8 17 18 10 23 24 10 23 24 5 19 20 5 19 20 6 21 22 6 21 22 1 2 1 2 4 19 20 4 19 20 4 19 20 4 21 22 4 21 22 4 21 22 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 0.1108 -179.7096 -178.829 -57.4654 59.8164 -59.353 -178.8072 62.1111 174.3398 54.8856 -64.1961 59.6783 -61.8019 179.2625 -173.4024 65.1173 -53.8183 -69.8227 54.1486 170.5974 164.9341 -71.0947 45.3542 -52.4725 -174.2386 66.8472 130.338 8.5719 -110.3424 52.8363 -66.8836 174.5382 -129.8129 110.4672 -8.1109 -1.1748 179.0103 -178.237 1.948 54.5771 175.2891 -65.0058 174.5377 -64.7504 54.9547 -68.1506 52.5614 172.2665 -55.2169 64.6677 -175.1406 67.8693 -172.2461 -52.0544 -174.5696 -54.685 65.5067 -174.7227 -52.8868 63.7601 60.0302 -178.1339 -61.487 -55.7153 66.1205 -177.2326 -59.5487 60.4505 -179.5747 179.8077 -60.1931 59.7817 62.7904 -177.2105 -57.2356 -179.9887 -60.2861 60.3241 61.0364 -179.261 -58.6508 -61.026 58.6766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:12,14,10,13,9,5,6,7,8,11,3,4,2,1/E:(6,7)(8,9)/CRV:10.3,13.1/rA:34OO1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s1s2s4;s10;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286137 0.000000 4.943357 4.984122 0.000000 2.302476 2.323498 2.859488 0.000000 4.033794 4.689847 1.470737 2.468786 0.000000 4.695367 4.092240 1.470621 2.466572 2.416695 0.000000 2.745618 3.665756 2.471950 1.464445 1.529369 2.882709 0.000000 3.667396 2.844841 2.468515 1.460474 2.879928 1.528396 2.468051 0.000000 6.226002 6.255049 1.462330 4.234331 2.410609 2.410623 3.772268 3.769680 0.000000 6.918228 7.344751 2.453309 5.138675 2.889913 3.764471 4.276035 4.919348 1.526524 0.000000 1.369763 1.229616 4.223665 1.396991 3.685773 3.653573 2.527710 2.481503 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0.07522 0.18919 1.17419 0.81433 0.72718 0.67034 0.92392 0.87667 0.93590 0.20358 0.13127 0.22874 0.52113 0.26289 0.51822 0.29341 0.51844 0.28831 0.51849 0.26188 0.51314 0.23822 0.51757 0.26202 0.51738 0.25959 0.51088 0.23723 0.52021 0.30415 0.52011 0.26474 0.51635 0.25993 0.52308 0.26674 0.51538 0.27517 0.51585 0.27388 0.51579 0.26291 0.51822 0.26018 0.51829 0.26051 0.51195 0.27334 0.51306 0.26152 0.51298 0.25993 -1.5245 -2.1984 0.1424 2.6791 -81.5626 -86.9302 -86.7085 -8.9942 -2.2962 -1.2496 3.5045 -1.8631 -1.6414 -8.9942 -2.2962 -1.2496 63.2141 11.1882 -3.8513 -13.0205 -26.6080 -0.1479 13.2478 3.4717 -5.6567 -7.9287 -4931.8634 -840.7401 -202.9372 -120.7933 47.0574 -18.6442 -4.4552 12.0469 -0.8125 -1031.0323 -903.6575 -177.4993 -11.7986 1.9033 6.7914 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 0 180.11919999999992 AuxInfo=1/0/N:12,14,10,13,9,5,6,7,8,11,3,4,2,1/E:(6,7)(8,9)/CRV:10.3,13.1/rA:34OO1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s1s2s4;s10;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352929 0.000000 4.914659 4.990318 0.000000 2.305686 2.349138 2.871803 0.000000 3.969675 4.696147 1.484987 2.473631 0.000000 4.656461 4.065280 1.486812 2.470525 2.435792 0.000000 2.745645 3.709905 2.490522 1.475426 1.541789 2.904363 0.000000 3.692791 2.857794 2.487694 1.475218 2.903864 1.539764 2.487868 0.000000 6.232853 6.303404 1.485340 4.294706 2.479415 2.465247 3.834291 3.821213 0.000000 7.078260 7.490314 2.533764 5.287536 3.122459 3.839891 4.458692 4.993179 1.543267 0.000000 1.412428 1.263072 4.194954 1.378274 3.648779 3.600678 2.533357 2.469708 5.560845 6.602150 0.000000 8.505531 8.827358 3.891300 6.714250 4.544239 4.997164 5.956499 6.311373 2.556419 1.544222 8.003112 0.000000 1.488843 2.736470 6.345261 3.657833 5.416073 5.941216 4.234362 4.908489 7.637414 8.533790 2.441459 9.934222 0.000000 2.416815 4.232290 7.176367 4.716755 6.024563 7.028124 4.880303 6.105318 8.405641 9.111245 3.721981 10.506827 1.526073 0.000000 4.647302 5.677877 2.123252 3.414464 1.103799 3.393737 2.161987 3.895798 2.690946 2.742391 4.552430 4.162098 6.086947 6.474713 0.000000 3.916436 4.664128 2.160753 2.790262 1.121319 2.728827 2.182804 3.331663 2.800634 3.617578 3.688198 4.832412 5.234735 5.818392 1.799273 0.000000 4.633737 3.989400 2.167302 2.782132 2.733132 1.120459 3.328657 2.178663 2.796522 4.286253 3.631489 5.287905 5.792598 6.888876 3.744668 2.546155 0.000000 5.654341 4.771577 2.117547 3.418306 3.389575 1.105751 3.899423 2.168702 2.653823 4.009357 4.495648 4.966352 6.894558 8.048845 4.221572 3.735367 1.800316 0.000000 2.251586 3.895681 3.445321 2.107938 2.188463 3.875070 1.099312 3.415867 4.656260 5.162036 2.633875 6.624547 3.664548 4.030039 2.538056 2.477693 4.099098 4.920831 0.000000 3.404072 4.284822 2.770182 2.117180 2.169472 3.346712 1.109251 2.801169 4.112359 4.490252 3.181598 6.033536 4.846682 5.429006 2.447470 3.092165 4.041015 4.156356 1.797357 0.000000 4.256723 3.518403 2.767838 2.118404 3.344843 2.171247 2.803248 1.108797 4.099252 5.056376 3.128690 6.407676 5.485732 6.624330 4.150913 4.042400 3.091022 2.457770 3.798338 2.661893 0.000000 3.907417 2.375589 3.448935 2.099456 3.876945 2.193563 3.411313 1.101747 4.647596 5.940123 2.515379 7.168453 4.867852 6.229053 4.919663 4.104518 2.477612 2.557518 4.196967 3.792701 1.799404 0.000000 6.307495 6.423662 2.166288 4.592040 2.729081 2.844992 4.193682 4.270226 1.122376 2.186777 5.712254 2.800162 7.629966 8.360110 2.991351 2.581325 2.719268 3.160209 4.854114 4.711802 4.784563 4.974213 0.000000 6.903671 6.625356 2.100194 4.797356 3.403882 2.569248 4.589876 3.992306 1.107962 2.163638 6.050510 2.744708 8.277397 9.175026 3.728274 3.733697 2.964129 2.273950 5.513788 4.786022 4.173496 4.674486 1.788652 0.000000 7.227868 7.595642 2.721225 5.345630 3.438906 4.019726 4.504553 4.964878 2.163274 1.106505 6.710632 2.190711 8.711826 9.309601 3.036846 4.194837 4.709845 4.078343 5.290310 4.267685 4.783103 5.954551 3.092317 2.515219 0.000000 6.753989 7.507479 2.836901 5.250106 2.859172 4.262882 4.191654 5.266745 2.191015 1.107388 6.497499 2.173450 8.192323 8.599722 2.153890 3.290082 4.618790 4.676869 4.691171 4.271527 5.396787 6.266321 2.537003 3.090277 1.777537 0.000000 8.609548 8.958916 4.233510 6.951552 4.728904 5.229946 6.237128 6.629741 2.820956 2.201487 8.155391 1.106610 9.979304 10.522281 4.403269 4.757956 5.287049 5.280431 6.811416 6.494482 6.897701 7.421319 2.604296 3.097919 3.116055 2.546914 0.000000 9.016046 9.069987 4.184010 7.054819 5.123688 5.069916 6.474813 6.426072 2.826907 2.200426 8.359542 1.106410 10.442001 11.138145 4.909785 5.451209 5.407529 4.795443 7.259013 6.509359 6.457203 7.197386 3.180095 2.557390 2.549549 3.102786 1.786948 0.000000 9.186789 9.678967 4.720516 7.480125 5.226268 5.942038 6.575681 7.164418 3.520910 2.199094 8.783521 1.104941 10.631654 11.098241 4.647924 5.584635 6.296520 5.940658 7.173791 6.540922 7.171845 8.080039 3.810279 3.767044 2.545914 2.508859 1.786110 1.785922 0.000000 2.119614 2.655304 6.799144 3.962085 6.022445 6.282985 4.709366 5.051877 8.171739 9.092270 2.684575 10.531009 1.105036 2.198965 6.728331 5.982558 6.248595 7.141103 4.288456 5.145537 5.483064 4.887031 8.272524 8.721622 9.162809 8.830499 10.658482 10.967551 11.235700 0.000000 2.119662 2.688876 6.543068 3.970275 5.686983 5.981416 4.713556 5.080697 7.741293 8.767320 2.702026 10.086695 1.105242 2.199077 6.452516 5.318738 5.639281 6.909017 4.228984 5.478802 5.819932 4.880337 7.602504 8.335005 9.051514 8.472205 10.032436 10.561729 10.855599 1.787805 0.000000 3.389657 4.863536 8.221707 5.690313 7.096839 7.987074 5.959945 7.023730 9.447513 10.192621 4.577832 11.574597 2.165903 1.105435 7.567889 6.841023 7.792909 8.985290 5.131671 6.502614 7.554568 7.032846 9.364779 10.194276 10.404154 9.684800 11.559774 12.198259 12.180017 2.546162 2.546151 0.000000 2.672543 4.672851 6.989113 4.834092 5.723680 6.965473 4.798306 6.260903 8.091081 8.742049 4.013153 10.068185 2.180140 1.103743 6.091962 5.374719 6.729352 8.034869 3.846977 5.470555 6.873167 6.477784 7.934049 8.934533 9.046781 8.148884 9.995249 10.767222 10.637070 3.114158 2.549094 1.790984 0.000000 2.671902 4.652630 7.229375 4.826717 6.057386 7.225891 4.793851 6.236765 8.504150 9.068236 4.000615 10.513818 2.179306 1.103674 6.383767 6.033169 7.247797 8.234937 3.912226 5.135885 6.589160 6.481974 8.578913 9.296380 9.158096 8.521320 10.624334 11.165943 11.025244 2.547905 3.113693 1.791143 1.790845 0.000000 1.6395674 0.2560618 0.2298645 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= 176 176 176 176 176 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 6928 LenP2D= 22606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.55D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -651.808097834928 -651.803317080268 0.004780754660 -652.040566884439 -0.237249804171 -652.026069462041 0.014497422398 -652.131112638902 -0.105043176861 -652.151873279929 -0.020760641027 -652.152329731439 -0.000456451509 -652.152365423996 -0.000035692557 -652.152367710599 -0.000002286603 -652.152471375926 -0.000103665327 -652.152471588830 -0.000000212904 -652.152471707991 -0.000000119161 -652.152471842072 -0.000000134081 -652.152471859612 -0.000000017540 -652.152471860062 -0.000000000450 -652.152471860152 -0.000000000090 -652.152471860169 -0.000000000017 -652.152471860 17 6.497768758277e+02 -3.425099408642e+03 1.171158395384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773313. IVT= 118338 IEndB= 118338 NGot= 2818572288 MDV= 2685763756 LenX= 2685763756 LenY= 2685730915 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.99780564e-01 -8.64927628e-01 5.60356615e-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 8 8 7 7 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 -0.017657981 -0.027556445 -0.009105572 0.022244878 0.041622141 0.012395864 -0.001557057 0.001732843 -0.005858832 0.019750305 -0.007931188 0.013243256 0.012269023 0.001701572 -0.012369590 0.005965603 0.000557750 -0.008948830 0.003736938 0.001703070 -0.000622953 0.001887896 0.003886393 -0.000671799 -0.004766978 -0.006796180 -0.014821755 -0.010331198 -0.002291022 0.004501031 -0.041304030 -0.009098707 -0.011287193 -0.006923610 0.000547520 -0.000528625 0.024178363 -0.001001070 0.005890195 -0.007673861 -0.006285198 -0.003057016 -0.007496235 -0.002261866 -0.001795540 0.002855104 -0.002916086 0.014020611 0.003617970 0.000307203 0.013968570 -0.005190103 0.003263628 -0.002064270 0.005240163 -0.000698224 0.002502471 -0.006287090 -0.003022256 -0.008478813 -0.006054445 0.003853057 -0.007670758 0.005644246 0.000902830 0.003021511 -0.000031435 -0.002589007 0.015210953 -0.002164354 0.006243436 -0.001389016 0.003139894 0.002253552 -0.005895357 0.007907978 -0.004224433 -0.000405373 -0.000745182 -0.000914982 0.007439686 -0.005701550 0.005464898 0.000130456 -0.005009851 -0.004970482 -0.001553168 0.002986960 0.007439265 -0.001192851 0.001746233 0.006304525 0.005002681 0.006280938 0.000883345 0.001660848 -0.001606077 -0.004175049 0.005155771 0.001048545 -0.001934834 -0.006426592 0.041622141 0.009632859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.165579315032 -652.165592733436 -0.000013418404 -652.165592259270 0.000000474166 -652.165592854458 -0.000000595188 -652.165592859722 -0.000000005264 -652.165592862867 -0.000000003145 -652.165592862929 -0.000000000062 -652.165592862936 -0.000000000008 -652.165592863 8 6.489406445683e+02 -3.401749700950e+03 1.160076140647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773313. IVT= 118338 IEndB= 118338 NGot= 2818572288 MDV= 2685763756 LenX= 2685763756 LenY= 2685730915 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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0.81423 0.75043 0.59218 0.67924 0.93479 0.95847 0.03904 0.07580 0.18890 1.17422 0.81436 0.72619 0.68102 0.91671 0.86970 0.93197 0.20235 0.13094 0.23014 0.51645 0.27429 0.50911 0.30666 0.50954 0.30118 0.51498 0.27107 0.50942 0.23846 0.51176 0.27163 0.51197 0.26739 0.50722 0.24178 0.51084 0.31835 0.51579 0.28517 0.51194 0.27186 0.51631 0.28483 0.51042 0.28076 0.51067 0.27972 0.51100 0.26836 0.51338 0.26092 0.51364 0.26234 0.50759 0.28213 0.50917 0.26499 0.50905 0.26357 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 O O N N 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 -0.317246 -0.309453 -0.083667 -0.143004 -0.335838 -0.353550 -0.398202 -0.390080 -0.299065 -0.378887 0.305423 -0.685600 -0.207540 -0.677604 0.209254 0.184233 0.189279 0.213945 0.252118 0.216610 0.220643 0.250999 0.170809 0.199039 0.216208 0.198868 0.208822 0.209609 0.220648 0.225704 0.224024 0.210279 0.225841 0.227382 0.00000 -6.71527498e-01 -8.61300931e-01 8.22090238e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7069 -2.1892 0.2090 2.7838 -80.6912 -87.8153 -86.5140 -9.1718 -1.4728 -1.0656 4.3156 -2.8085 -1.5071 -9.1718 -1.4728 -1.0656 58.8386 11.0023 -1.6390 -14.3260 -26.7213 4.7223 12.5487 4.4793 -4.3239 -5.9987 -5038.7575 -827.3691 -217.5358 -119.9600 52.3221 -37.2738 1.1236 19.2735 3.1958 -1060.1174 -934.0009 -175.2608 -8.2989 4.1043 2.5901 0 -652.1655929 9.617E-9 1.771E-5 3.2085714,-2.0880537,-1.1205177,-6.8190125,-1.0949629,-0.7922395 C01 [X(C10H20N2O2)] -0.6715275 -0.8613009 0.082209 @ 0.000016653 -0.000017395 0.000012326 0.000023706 0.000021782 -0.000003531 0.000003573 0.000002170 -0.000034411 0.000036792 0.000012960 -0.000027676 0.000004550 -0.000033958 0.000013607 0.000040018 0.000028164 0.000037138 -0.000010381 -0.000040165 0.000002056 -0.000033338 0.000045230 -0.000017133 -0.000020618 0.000000482 0.000009859 0.000008397 0.000019184 0.000016785 -0.000077429 -0.000031675 -0.000014984 -0.000001135 -0.000003951 0.000007575 0.000023758 -0.000012530 -0.000007680 -0.000005713 -0.000002908 0.000004680 0.000006544 0.000013261 0.000010733 -0.000005529 0.000010674 -0.000016607 -0.000005303 0.000005605 -0.000030856 0.000001264 -0.000008506 -0.000011448 -0.000002528 0.000005591 -0.000002354 -0.000005812 0.000000290 0.000019120 0.000008832 -0.000023751 0.000006123 0.000011957 -0.000010643 -0.000019402 0.000006038 0.000019784 -0.000006472 -0.000002963 -0.000003850 -0.000007381 0.000000533 -0.000007429 0.000007285 -0.000019084 0.000009173 0.000025414 -0.000003831 0.000012336 -0.000001139 0.000007597 0.000005498 0.000006561 -0.000002122 0.000014951 0.000015168 -0.000004115 -0.000012637 0.000001253 -0.000000964 -0.000004755 -0.000012302 -0.000002134 -0.000013318 0.000000899 0.000003974 0.000005119 0.000003615 -0.000001186 -0.000004783 0.000013178 180.11919999999992 AuxInfo=1/0/N:12,14,10,13,9,5,6,7,8,11,3,4,2,1/E:(6,7)(8,9)/CRV:10.3,13.1/rA:34OO1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s1s2s4;s10;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000116099 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:12,14,10,13,9,5,6,7,8,11,3,4,2,1/E:(6,7)(8,9)/CRV:10.3,13.1/rA:34OO1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s1s2s4;s10;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5075.inp" -scrdir="/scratch/" chk=000116099-Freq.chk nprocshared=8 mem=21GB #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 000116099 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000103 0.000025 0.031276 0.009786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.661137e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 940.5672903039 180 416 180 55 55 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 34 34 34 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 0 180.11919999999992 AuxInfo=1/0/N:12,14,10,13,9,5,6,7,8,11,3,4,2,1/E:(6,7)(8,9)/CRV:10.3,13.1/rA:34OO1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s1s2s4;s10;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352929 0.000000 4.914659 4.990319 0.000000 2.305686 2.349139 2.871803 0.000000 3.969674 4.696147 1.484986 2.473631 0.000000 4.656461 4.065280 1.486812 2.470525 2.435792 0.000000 2.745645 3.709906 2.490522 1.475427 1.541788 2.904364 0.000000 3.692791 2.857795 2.487694 1.475218 2.903864 1.539764 2.487868 0.000000 6.232853 6.303404 1.485339 4.294706 2.479415 2.465247 3.834291 3.821213 0.000000 7.078260 7.490314 2.533764 5.287535 3.122459 3.839891 4.458691 4.993178 1.543267 0.000000 1.412428 1.263073 4.194954 1.378274 3.648779 3.600678 2.533358 2.469708 5.560844 6.602150 0.000000 8.505530 8.827358 3.891300 6.714250 4.544239 4.997164 5.956498 6.311373 2.556419 1.544222 8.003111 0.000000 1.488843 2.736470 6.345261 3.657833 5.416073 5.941217 4.234362 4.908490 7.637414 8.533790 2.441459 9.934221 0.000000 2.416816 4.232291 7.176368 4.716755 6.024563 7.028125 4.880303 6.105319 8.405641 9.111244 3.721981 10.506827 1.526073 0.000000 4.647302 5.677878 2.123252 3.414464 1.103799 3.393737 2.161987 3.895799 2.690946 2.742391 4.552430 4.162097 6.086947 6.474713 0.000000 3.916436 4.664129 2.160753 2.790262 1.121319 2.728827 2.182804 3.331664 2.800634 3.617578 3.688198 4.832412 5.234735 5.818392 1.799274 0.000000 4.633737 3.989400 2.167302 2.782132 2.733132 1.120459 3.328657 2.178663 2.796522 4.286252 3.631489 5.287904 5.792598 6.888877 3.744668 2.546154 0.000000 5.654341 4.771578 2.117547 3.418306 3.389574 1.105750 3.899423 2.168702 2.653822 4.009357 4.495648 4.966351 6.894558 8.048846 4.221571 3.735367 1.800316 0.000000 2.251585 3.895681 3.445321 2.107938 2.188463 3.875070 1.099312 3.415867 4.656260 5.162036 2.633874 6.624547 3.664548 4.030039 2.538057 2.477693 4.099098 4.920831 0.000000 3.404072 4.284823 2.770182 2.117179 2.169472 3.346712 1.109251 2.801169 4.112359 4.490252 3.181598 6.033536 4.846682 5.429006 2.447471 3.092165 4.041015 4.156355 1.797357 0.000000 4.256723 3.518403 2.767838 2.118403 3.344843 2.171247 2.803248 1.108797 4.099251 5.056376 3.128690 6.407675 5.485732 6.624330 4.150913 4.042400 3.091022 2.457770 3.798338 2.661892 0.000000 3.907418 2.375590 3.448935 2.099456 3.876945 2.193563 3.411314 1.101747 4.647595 5.940122 2.515380 7.168452 4.867852 6.229054 4.919664 4.104518 2.477612 2.557518 4.196967 3.792701 1.799404 0.000000 6.307495 6.423663 2.166288 4.592040 2.729081 2.844993 4.193681 4.270226 1.122377 2.186777 5.712254 2.800162 7.629965 8.360110 2.991351 2.581324 2.719267 3.160209 4.854113 4.711802 4.784563 4.974213 0.000000 6.903671 6.625356 2.100195 4.797356 3.403883 2.569248 4.589876 3.992306 1.107962 2.163639 6.050510 2.744708 8.277397 9.175026 3.728274 3.733697 2.964128 2.273949 5.513788 4.786023 4.173496 4.674486 1.788652 0.000000 7.227868 7.595642 2.721225 5.345630 3.438906 4.019726 4.504553 4.964878 2.163274 1.106505 6.710633 2.190710 8.711827 9.309601 3.036845 4.194837 4.709844 4.078343 5.290311 4.267685 4.783103 5.954551 3.092317 2.515219 0.000000 6.753989 7.507480 2.836901 5.250106 2.859172 4.262882 4.191653 5.266745 2.191016 1.107388 6.497499 2.173450 8.192323 8.599722 2.153889 3.290082 4.618790 4.676868 4.691171 4.271527 5.396787 6.266321 2.537003 3.090278 1.777537 0.000000 8.609548 8.958916 4.233510 6.951553 4.728904 5.229946 6.237128 6.629741 2.820956 2.201487 8.155391 1.106610 9.979304 10.522281 4.403269 4.757956 5.287049 5.280431 6.811417 6.494482 6.897701 7.421319 2.604296 3.097919 3.116055 2.546915 0.000000 9.016046 9.069987 4.184010 7.054819 5.123689 5.069916 6.474813 6.426072 2.826907 2.200426 8.359542 1.106410 10.442000 11.138145 4.909785 5.451209 5.407528 4.795443 7.259013 6.509359 6.457202 7.197386 3.180095 2.557390 2.549548 3.102786 1.786948 0.000000 9.186789 9.678967 4.720516 7.480125 5.226268 5.942039 6.575681 7.164419 3.520911 2.199094 8.783521 1.104941 10.631654 11.098241 4.647924 5.584635 6.296520 5.940658 7.173791 6.540922 7.171845 8.080039 3.810280 3.767044 2.545913 2.508859 1.786111 1.785922 0.000000 2.119614 2.655304 6.799143 3.962085 6.022444 6.282984 4.709366 5.051876 8.171739 9.092270 2.684574 10.531008 1.105036 2.198965 6.728331 5.982558 6.248595 7.141103 4.288456 5.145537 5.483063 4.887031 8.272524 8.721622 9.162809 8.830499 10.658481 10.967550 11.235700 0.000000 2.119662 2.688876 6.543068 3.970275 5.686982 5.981416 4.713556 5.080697 7.741293 8.767319 2.702025 10.086694 1.105242 2.199078 6.452516 5.318738 5.639281 6.909017 4.228983 5.478802 5.819932 4.880338 7.602503 8.335005 9.051514 8.472205 10.032436 10.561729 10.855598 1.787806 0.000000 3.389657 4.863536 8.221707 5.690312 7.096838 7.987074 5.959944 7.023729 9.447513 10.192620 4.577831 11.574596 2.165902 1.105435 7.567889 6.841023 7.792909 8.985290 5.131670 6.502613 7.554567 7.032846 9.364778 10.194276 10.404153 9.684799 11.559773 12.198258 12.180016 2.546162 2.546151 0.000000 2.672543 4.672852 6.989113 4.834092 5.723680 6.965474 4.798307 6.260904 8.091081 8.742049 4.013153 10.068185 2.180141 1.103744 6.091963 5.374720 6.729352 8.034869 3.846977 5.470555 6.873167 6.477785 7.934049 8.934534 9.046782 8.148884 9.995249 10.767222 10.637071 3.114158 2.549094 1.790984 0.000000 2.671901 4.652630 7.229374 4.826717 6.057385 7.225890 4.793850 6.236764 8.504149 9.068235 4.000614 10.513817 2.179306 1.103674 6.383767 6.033168 7.247797 8.234937 3.912225 5.135884 6.589159 6.481974 8.578912 9.296380 9.158096 8.521319 10.624334 11.165943 11.025244 2.547905 3.113693 1.791143 1.790845 0.000000 C10H20N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:12,14,10,13,9,5,6,7,8,11,3,4,2,1/E:(6,7)(8,9)/CRV:10.3,13.1/rA:34OO1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s1s2s4;s10;s1;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6395670 0.2560618 0.2298645 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= 7750 NPrTT= 38580 LenC2= 6928 LenP2D= 22606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.55D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -651.837817948185 -651.791256225232 0.046561722953 -652.035319160714 -0.244062935482 -652.015099899618 0.020219261096 -652.128339617016 -0.113239717398 -652.164951542387 -0.036611925371 -652.165292870046 -0.000341327659 -652.165392876082 -0.000100006035 -652.165395995346 -0.000003119264 -652.165573933798 -0.000177938452 -652.165574239385 -0.000000305587 -652.165574311072 -0.000000071687 -652.165574417002 -0.000000105930 -652.165574430120 -0.000000013119 -652.165574430794 -0.000000000674 -652.165574431035 -0.000000000241 -652.165574431034 0.000000000001 -652.165574431 17 6.489407353636e+02 -3.401749788721e+03 1.160076188623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773617. IVT= 118642 IEndB= 118642 NGot= 2818572288 MDV= 2685763452 LenX= 2685763452 LenY= 2685730611 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664909. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.88D-15 1.00D-09 XBig12= 1.49D+02 6.53D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.88D-15 1.00D-09 XBig12= 3.34D+01 2.38D+00. 102 vectors produced by pass 2 Test12= 6.88D-15 1.00D-09 XBig12= 8.56D-02 3.15D-02. 102 vectors produced by pass 3 Test12= 6.88D-15 1.00D-09 XBig12= 3.79D-05 5.68D-04. 47 vectors produced by pass 4 Test12= 6.88D-15 1.00D-09 XBig12= 1.70D-09 6.32D-06. 3 vectors produced by pass 5 Test12= 6.88D-15 1.00D-09 XBig12= 1.66D-13 5.88D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 458 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.046 0.250 122.670 3.944 -2.321 98.539 225.139 -7.512 208.788 14.559 -8.380 167.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1221.200S 2017-08-29T00:51:37.000+02:00 -18.78668 -18.72891 -14.02619 -13.99134 -10.02842 -9.94667 -9.92921 -9.92687 -9.92192 -9.92185 -9.91818 -9.89258 -9.89010 -9.88551 -0.99125 -0.90903 -0.86902 -0.82975 -0.70915 -0.70008 -0.69221 -0.65413 -0.60020 -0.59053 -0.56447 -0.53498 -0.52010 -0.48829 -0.47455 -0.42951 -0.42733 -0.42068 -0.41567 -0.41168 -0.40355 -0.38491 -0.37671 -0.36246 -0.35627 -0.35056 -0.34704 -0.34233 -0.32826 -0.32620 -0.31584 -0.31422 -0.30976 -0.30145 -0.29053 -0.28946 -0.28126 -0.23639 -0.21252 -0.19872 -0.16778 0.00625 0.05584 0.07890 0.08241 0.08856 0.09350 0.09918 0.10346 0.11594 0.12177 0.12964 0.13452 0.13658 0.14411 0.14592 0.15019 0.15980 0.16853 0.16996 0.17360 0.17922 0.18057 0.18428 0.18714 0.19638 0.19785 0.19916 0.20125 0.20693 0.21321 0.22241 0.23049 0.24334 0.24410 0.25708 0.27044 0.27312 0.27594 0.27986 0.28699 0.30204 0.30625 0.30885 0.32116 0.33109 0.33955 0.34960 0.35309 0.35907 0.36284 0.37709 0.39605 0.41037 0.42584 0.44170 0.44703 0.45778 0.46203 0.47680 0.48524 0.50284 0.51169 0.53710 0.54950 0.60195 0.64134 0.69441 0.69801 0.70882 0.76670 0.78758 0.81888 0.82591 0.83409 0.84179 0.86466 0.86854 0.88273 0.89896 0.91318 0.94109 0.95050 0.96188 0.97402 0.99033 1.00116 1.02539 1.03249 1.06079 1.07085 1.07728 1.08486 1.08922 1.09478 1.09508 1.11112 1.13841 1.16233 1.16933 1.18946 1.21867 1.23353 1.26261 1.29156 1.31819 1.37152 1.47609 1.50143 1.54536 1.68101 1.73916 22.37515 22.48376 22.50457 22.54335 22.56870 22.60829 22.62339 22.62899 22.66105 22.66963 31.50584 31.54384 41.52851 41.56502 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 O O N N 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 -0.317249 -0.309456 -0.083651 -0.143023 -0.335773 -0.353599 -0.398263 -0.390008 -0.299068 -0.378900 0.305458 -0.685593 -0.207541 -0.677608 0.209238 0.184213 0.189277 0.213954 0.252125 0.216622 0.220619 0.250986 0.170810 0.199040 0.216208 0.198871 0.208821 0.209608 0.220648 0.225705 0.224025 0.210280 0.225841 0.227384 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 O O N N C C C C C C C C C C -0.317249 -0.309456 -0.083651 -0.143023 0.057677 0.049631 0.070484 0.081596 0.070782 0.036180 0.305458 -0.046515 0.242189 -0.014103 0.00000 6.70807320e-01 -8.63188018e-01 -6.68373200e-02 1.72046356e+02 2.49645831e-01 1.22669779e+02 3.94358247e+00 -2.32117274e+00 9.85390216e+01 -5.4518 0.0002 0.0006 0.0007 3.3341 18.1013 32.8813 40.9041 63.3298 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5178 39.8976 63.2265 74.0891 80.4908 107.3810 119.5191 136.3436 199.7978 220.1731 226.6955 250.7505 256.5488 300.5003 315.0229 330.1407 361.2909 405.5411 423.0758 471.3013 511.0946 578.0108 631.0551 691.0293 752.7821 759.7550 775.0729 799.8377 841.2839 843.5995 878.9461 898.3238 955.4588 981.9017 1004.7241 1036.5189 1050.4902 1053.1948 1066.8132 1089.7234 1107.6144 1111.1618 1130.7843 1139.3085 1141.9746 1163.1746 1198.8461 1210.3941 1222.7184 1246.5867 1253.8690 1273.8081 1283.3863 1297.0363 1310.6879 1331.1712 1345.1653 1348.3547 1365.2587 1369.2017 1387.1006 1395.2263 1396.2298 1417.2285 1454.5084 1460.5630 1461.9598 1462.9741 1466.8628 1471.7820 1477.6827 1478.5646 1478.7406 1489.9300 1492.1606 1639.7765 2833.4368 2844.6223 2860.5110 2974.5182 2975.7432 2979.7977 2987.0061 2993.1527 3004.9490 3007.5124 3033.9049 3041.3755 3054.0308 3064.3423 3073.2285 3076.4345 3090.3815 3093.9134 3103.6747 3117.0903 3.9795 2.1941 1.8504 2.5556 3.4901 4.0410 3.3161 3.4298 2.4076 2.2520 1.2269 1.2915 3.0859 2.5108 2.2953 3.4276 3.1744 2.0227 4.4302 2.7278 4.5645 3.5541 2.3942 10.8757 1.0955 4.0608 4.2479 1.0953 1.5665 3.1515 1.2416 1.8970 1.8862 2.8498 2.6274 2.5244 2.8039 1.7367 3.0072 2.2112 2.2896 2.1791 2.2108 1.4645 2.5180 2.4020 1.0975 2.1522 1.7834 1.1343 1.4616 1.5962 1.3096 1.2298 1.3883 1.2944 1.3269 1.3127 1.4174 1.3679 1.3678 1.2928 1.2893 2.6105 1.0830 1.0804 1.0803 1.0545 1.0971 1.0810 1.0517 1.0579 1.0446 1.0879 1.0825 10.0510 1.0707 1.0712 1.0694 1.0357 1.0690 1.0676 1.0626 1.0355 1.0849 1.0581 1.0895 1.1001 1.0885 1.1065 1.1013 1.0991 1.0985 1.0953 1.1026 1.0930 0.0022 0.0021 0.0044 0.0083 0.0133 0.0275 0.0279 0.0376 0.0566 0.0643 0.0371 0.0478 0.1197 0.1336 0.1342 0.2201 0.2441 0.1960 0.4672 0.3570 0.7025 0.6996 0.5617 3.0598 0.3658 1.3810 1.5035 0.4128 0.6532 1.3214 0.5651 0.9020 1.0145 1.6188 1.5627 1.5980 1.8230 1.1350 2.0165 1.5471 1.6549 1.5852 1.6656 1.1200 1.9348 1.9147 0.9294 1.8577 1.5709 1.0386 1.3539 1.5260 1.2709 1.2189 1.4052 1.3514 1.4146 1.4061 1.5566 1.5109 1.5506 1.4828 1.4809 3.0893 1.3499 1.3579 1.3604 1.3297 1.3908 1.3797 1.3530 1.3626 1.3458 1.4228 1.4200 15.9231 5.0648 5.1070 5.1555 5.3992 5.5774 5.5851 5.5857 5.4661 5.7721 5.6389 5.9084 5.9954 5.9816 6.1219 6.1285 6.1288 6.1812 6.1774 6.2579 6.2572 0.1066 0.0305 0.2967 0.0111 1.8001 3.3133 3.4958 1.5491 1.6786 5.1013 0.9374 0.9107 0.7763 4.8866 10.1638 4.3205 8.3640 1.0628 2.3814 0.4185 4.2862 7.0398 0.9767 17.4275 5.8106 4.5638 24.7983 3.0501 1.9187 9.0113 3.3934 7.7278 9.5289 11.7089 97.4292 48.5670 11.8685 8.6234 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