Gaussian 09 GINC-KIMIK2023 CBGUSER 000081769 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:7,14,5,12,3,4,6,8,9,10,11,13,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.1/rA:34OO1CCCCCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s9;s10;s1;s1s2s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19774.inp" -scrdir="/scratch/" chk=000081769.chk nprocshared=4 mem=7GB #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 000081769 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 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 14 14 14 12 13 13 4 5 15 16 6 17 18 7 19 20 8 21 22 23 24 25 9 26 10 27 11 28 13 29 14 30 31 32 33 34 1.4315 1.3604 1.2209 1.5325 1.5309 1.0971 1.0969 1.5331 1.0976 1.0976 1.521 1.0965 1.0966 1.5026 1.097 1.0972 1.0946 1.0946 1.0943 1.3416 1.0878 1.4464 1.0871 1.3399 1.0872 1.4795 1.0854 1.5138 1.0957 1.0958 1.0951 1.0951 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 23 23 24 6 6 9 8 8 10 9 9 11 10 10 13 1 1 1 14 14 30 1 1 2 12 12 12 32 32 33 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 9 26 26 10 27 27 11 28 28 13 29 29 14 30 31 30 31 31 2 11 11 32 33 34 33 34 34 115.4358 113.1968 109.0927 109.2154 109.1383 109.1945 106.8033 113.3537 109.0258 109.0617 109.2978 109.2738 106.6063 113.5084 109.3175 109.3313 108.8752 108.7509 106.8414 113.3419 109.2508 109.0558 108.0374 110.4944 106.4184 110.8762 110.8644 110.3524 108.2942 108.1739 108.183 123.5861 116.4041 120.0072 123.1432 119.5385 117.3182 122.6732 116.8236 120.5032 119.7968 121.8391 118.3642 109.0124 109.4635 109.4651 109.7521 109.7548 109.3786 126.9639 107.6172 125.4189 110.6058 110.6028 110.9605 106.8727 108.8462 108.8387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 21 21 22 22 6 6 26 26 8 8 27 27 9 9 28 28 10 10 29 29 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 30 31 2 11 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 23 24 25 23 24 25 23 24 25 9 26 9 26 9 26 10 27 10 27 11 28 11 28 13 29 13 29 1 2 1 2 32 33 34 32 33 34 32 33 34 -179.9937 59.9476 -59.9307 -0.0021 179.9336 179.4962 57.5137 -58.5261 57.7754 -64.2071 179.7531 -58.6228 179.3947 63.3549 -178.9634 59.2798 -57.3563 -57.2681 -179.025 64.3389 59.1439 -62.6129 -179.2491 -179.1014 -58.5762 57.3604 -57.2707 63.2544 179.1911 59.0393 179.5645 -64.4989 60.2008 -60.1234 -179.9631 -177.7961 61.8797 -57.9601 -61.7297 177.9461 58.1063 -117.5605 63.0221 121.2293 -58.1881 5.1855 -174.232 -179.4933 0.4023 -0.0959 179.7997 179.9938 -0.0124 0.0959 -179.9102 179.9931 0.0038 -0.0006 -179.9898 -179.9408 -0.0038 0.0489 179.9859 59.1009 -59.1034 -179.9955 178.9814 60.7771 -60.115 -60.7831 -178.9875 60.1204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 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= 6056 LenP2D= 19415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.94D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00332 0.00357 0.00415 0.00498 0.00584 0.01035 0.01276 0.01470 0.01611 0.02007 0.02177 0.02183 0.02216 0.02834 0.02876 0.03470 0.03500 0.03541 0.04081 0.04794 0.04807 0.04866 0.05391 0.05452 0.05480 0.05548 0.05605 0.05723 0.05804 0.06101 0.08304 0.08403 0.08432 0.09171 0.10975 0.12204 0.12255 0.12261 0.12855 0.13578 0.15230 0.15996 0.16000 0.16000 0.16000 0.16000 0.16003 0.16029 0.16152 0.16348 0.20493 0.21586 0.21903 0.21939 0.21949 0.22000 0.22005 0.22209 0.22519 0.23655 0.25010 0.26985 0.28697 0.29211 0.29378 0.30425 0.30696 0.31571 0.32761 0.33947 0.33948 0.33968 0.34007 0.34016 0.34043 0.34071 0.34117 0.34157 0.34226 0.34233 0.34287 0.34293 0.34317 0.34577 0.34718 0.35106 0.35151 0.35326 0.35975 0.38143 0.40233 0.51734 0.57052 0.59022 0.88708 RFO step: Lambda=-9.52062871D-08. 1 2 3 0.00269764 0.00000271 0.00000000 0.00000135 0.00000010 0.00000010 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 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 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 2.81860 2.65853 2.38143 2.91992 2.92107 2.09821 2.09762 2.93925 2.09666 2.09399 2.91782 2.09578 2.09604 2.84820 2.10044 2.09253 2.09078 2.09069 2.08894 2.58972 2.08329 2.74719 2.07892 2.59276 2.07959 2.78406 2.06973 2.88269 2.08908 2.08911 2.08533 2.08531 2.08892 2.01777 1.97313 1.90843 1.90975 1.90690 1.90714 1.85475 1.96612 1.90903 1.91583 1.90684 1.90493 1.85793 1.97098 1.90590 1.90509 1.91212 1.91164 1.85446 1.96867 1.88228 1.91446 1.90835 1.92340 1.86326 1.93761 1.93787 1.94505 1.87835 1.88113 1.88106 2.18937 2.02827 2.06547 2.15019 2.08105 2.05194 2.17707 2.05717 2.04894 2.11209 2.12995 2.04114 1.86439 1.89296 1.89309 1.96444 1.96411 1.88265 2.14062 1.92425 2.21832 1.93565 1.93548 1.91771 1.89104 1.89129 1.89145 3.13689 1.01531 -1.02504 0.00060 -3.14022 3.13844 1.01428 -1.01818 1.00989 -1.11427 3.13645 -1.01494 -3.13911 1.11161 -3.13905 1.01218 -1.00830 -1.00964 3.14159 1.12111 1.01288 -1.11908 -3.13956 -3.08910 -0.97996 1.04299 -0.96370 1.14544 -3.11479 1.06136 -3.11268 -1.08973 1.04287 -1.04597 3.14000 -3.11186 1.08250 -1.01472 -1.08421 3.11015 1.01293 -2.11493 1.01279 2.07406 -1.08141 0.03119 -3.12428 3.13232 -0.01129 0.00487 -3.13874 3.13563 -0.00517 -0.00397 3.13841 -3.13995 0.00056 0.00086 3.14137 3.14092 0.00014 0.00035 -3.14043 1.05124 -1.05070 -3.14137 3.12694 1.02500 -1.06566 -1.02444 -3.12638 1.06614 -0.00003 -0.00005 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00005 0.00002 0.00002 0.00003 0.00002 0.00002 0.00005 0.00004 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00006 0.00002 0.00001 0.00001 0.00005 0.00001 0.00004 0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00041 -0.00009 -0.00037 -0.00002 0.00002 0.00001 0.00002 -0.00017 0.00003 0.00004 0.00002 0.00002 0.00002 0.00009 0.00008 0.00003 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00018 0.00003 -0.00004 0.00002 0.00039 0.00003 -0.00004 -0.00004 -0.00003 0.00005 0.00005 0.00000 0.00001 -0.00006 0.00001 0.00005 0.00000 0.00000 0.00001 0.00014 -0.00003 -0.00002 -0.00001 -0.00003 -0.00005 0.00007 -0.00001 0.00002 -0.00004 -0.00005 0.00000 0.00012 0.00014 0.00011 -0.00019 -0.00002 -0.00017 0.00005 0.00008 -0.00008 0.00000 -0.00003 -0.00002 0.00006 -0.00016 0.00011 0.00000 0.00004 -0.00004 -0.00001 -0.00024 0.00026 -0.00004 -0.00008 0.00013 -0.00006 -0.00007 -0.00008 -0.00005 -0.00009 0.00033 0.00022 -0.00014 -0.00009 0.00003 0.00005 0.00012 -0.00021 0.00000 0.00001 -0.00006 0.00007 -0.00025 0.00012 -0.00003 0.00064 0.00058 0.00067 0.00067 0.00061 0.00071 0.00063 0.00057 0.00066 0.00016 0.00016 0.00016 0.00013 0.00013 0.00013 0.00014 0.00014 0.00014 0.00067 0.00060 0.00054 0.00072 0.00065 0.00059 0.00064 0.00056 0.00050 -0.00031 -0.00039 -0.00036 -0.00029 -0.00038 -0.00035 -0.00035 -0.00043 -0.00040 -0.00266 -0.00228 -0.00278 -0.00240 -0.00245 -0.00206 0.00050 0.00059 0.00011 0.00020 0.00034 0.00028 0.00025 0.00019 -0.00010 0.00003 -0.00004 0.00009 0.00038 0.00022 0.00025 0.00009 -0.00004 0.00017 0.00005 -0.00019 0.00002 -0.00009 0.00014 0.00035 0.00024 -0.00011 -0.00002 0.00014 0.00006 0.00001 0.00003 0.00002 -0.00013 0.00004 0.00003 0.00007 0.00003 0.00003 0.00009 0.00009 0.00003 0.00003 0.00003 0.00003 -0.00001 0.00005 0.00004 0.00002 0.00002 0.00000 -0.00007 -0.00003 0.00012 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00010 -0.00009 -0.00007 0.00003 0.00009 -0.00007 0.00004 -0.00005 -0.00005 0.00002 0.00004 0.00000 0.00010 0.00008 0.00014 -0.00014 -0.00010 -0.00010 -0.00006 -0.00002 0.00008 -0.00001 0.00001 0.00000 0.00011 -0.00009 -0.00003 -0.00004 0.00005 -0.00001 0.00002 0.00002 -0.00005 -0.00005 0.00017 -0.00012 -0.00007 -0.00008 -0.00006 0.00017 0.00019 -0.00016 -0.00005 0.00004 0.00000 0.00004 0.00003 -0.00023 0.00014 0.00001 0.00001 0.00017 0.00005 0.00031 -0.00012 -0.00007 0.00035 0.00031 0.00049 0.00033 0.00029 0.00047 0.00035 0.00031 0.00048 0.00037 0.00035 0.00040 0.00038 0.00037 0.00042 0.00037 0.00036 0.00041 -0.00022 -0.00027 -0.00027 -0.00025 -0.00030 -0.00030 -0.00027 -0.00032 -0.00032 -0.00031 -0.00025 -0.00029 -0.00033 -0.00027 -0.00031 -0.00030 -0.00024 -0.00028 -0.00198 -0.00223 -0.00206 -0.00231 -0.00179 -0.00205 -0.00025 0.00003 0.00001 0.00029 0.00019 0.00038 -0.00008 0.00011 0.00015 0.00004 -0.00003 -0.00014 0.00019 0.00024 0.00029 0.00034 0.00017 -0.00006 0.00006 0.00013 -0.00010 0.00001 0.00019 -0.00004 0.00008 0.00030 -0.00011 -0.00023 0.00004 0.00003 0.00004 0.00005 -0.00030 0.00007 0.00006 0.00009 0.00004 0.00005 0.00018 0.00017 0.00006 0.00004 0.00004 0.00006 -0.00002 0.00007 0.00022 0.00005 -0.00002 0.00002 0.00031 0.00001 0.00008 0.00000 0.00001 0.00005 0.00005 0.00000 0.00000 -0.00008 0.00002 0.00006 0.00002 0.00000 -0.00001 0.00024 -0.00012 -0.00010 0.00002 0.00006 -0.00012 0.00011 -0.00005 -0.00002 -0.00002 -0.00002 0.00000 0.00022 0.00023 0.00026 -0.00033 -0.00012 -0.00027 0.00000 0.00006 0.00000 -0.00001 -0.00002 -0.00002 0.00017 -0.00025 0.00008 -0.00004 0.00009 -0.00005 0.00001 -0.00022 0.00021 -0.00009 0.00008 0.00000 -0.00013 -0.00015 -0.00014 0.00012 0.00009 0.00018 0.00018 -0.00009 -0.00009 0.00007 0.00008 -0.00011 -0.00006 0.00001 0.00002 0.00011 0.00011 0.00006 0.00000 -0.00010 0.00099 0.00089 0.00116 0.00100 0.00090 0.00117 0.00098 0.00088 0.00115 0.00052 0.00051 0.00056 0.00051 0.00050 0.00055 0.00051 0.00050 0.00054 0.00045 0.00033 0.00027 0.00047 0.00035 0.00028 0.00037 0.00025 0.00019 -0.00062 -0.00064 -0.00065 -0.00063 -0.00065 -0.00066 -0.00065 -0.00067 -0.00068 -0.00463 -0.00451 -0.00484 -0.00471 -0.00424 -0.00411 0.00025 0.00062 0.00013 0.00049 0.00053 0.00066 0.00017 0.00030 0.00005 0.00007 -0.00008 -0.00005 0.00057 0.00046 0.00054 0.00044 0.00013 0.00011 0.00012 -0.00006 -0.00008 -0.00008 0.00033 0.00031 0.00032 2.81890 2.65842 2.38120 2.91995 2.92110 2.09825 2.09766 2.93896 2.09674 2.09406 2.91791 2.09582 2.09610 2.84839 2.10061 2.09259 2.09082 2.09072 2.08900 2.58970 2.08336 2.74741 2.07897 2.59274 2.07961 2.78438 2.06974 2.88277 2.08908 2.08912 2.08539 2.08536 2.08893 2.01778 1.97305 1.90845 1.90980 1.90692 1.90714 1.85473 1.96636 1.90891 1.91573 1.90686 1.90499 1.85781 1.97109 1.90584 1.90506 1.91210 1.91162 1.85446 1.96889 1.88250 1.91471 1.90802 1.92327 1.86298 1.93761 1.93792 1.94505 1.87834 1.88111 1.88103 2.18954 2.02802 2.06555 2.15016 2.08113 2.05190 2.17708 2.05696 2.04915 2.11201 2.13004 2.04114 1.86426 1.89281 1.89295 1.96457 1.96420 1.88283 2.14079 1.92416 2.21823 1.93572 1.93556 1.91760 1.89098 1.89131 1.89147 3.13699 1.01542 -1.02498 0.00060 -3.14032 3.13943 1.01517 -1.01702 1.01090 -1.11337 3.13763 -1.01397 -3.13824 1.11276 -3.13853 1.01269 -1.00774 -1.00913 -3.14110 1.12166 1.01338 -1.11858 -3.13901 -3.08866 -0.97964 1.04326 -0.96323 1.14579 -3.11450 1.06173 -3.11243 -1.08954 1.04225 -1.04661 3.13936 -3.11249 1.08185 -1.01538 -1.08486 3.10947 1.01225 -2.11956 1.00828 2.06922 -1.08612 0.02695 -3.12839 3.13257 -0.01068 0.00499 -3.13825 3.13616 -0.00451 -0.00381 3.13871 -3.13990 0.00064 0.00078 3.14132 3.14149 0.00060 0.00090 -3.13999 1.05137 -1.05059 -3.14125 3.12688 1.02492 -1.06574 -1.02411 -3.12607 1.06645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000014 0.009153 0.002697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.191634e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 14 14 14 12 13 13 4 5 15 16 6 17 18 7 19 20 8 21 22 23 24 25 9 26 10 27 11 28 13 29 14 30 31 32 33 34 1.4915 1.4068 1.2602 1.5452 1.5458 1.1103 1.11 1.5554 1.1095 1.1081 1.544 1.109 1.1092 1.5072 1.1115 1.1073 1.1064 1.1063 1.1054 1.3704 1.1024 1.4538 1.1001 1.372 1.1005 1.4733 1.0953 1.5255 1.1055 1.1055 1.1035 1.1035 1.1054 -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 = 0.0001|-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 12 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 23 23 24 6 6 9 8 8 10 9 9 11 10 10 13 1 1 1 14 14 30 1 1 2 12 12 12 32 32 33 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 9 26 26 10 27 27 11 28 28 13 29 29 14 30 31 30 31 31 2 11 11 32 33 34 33 34 34 115.6099 113.052 109.3452 109.4204 109.2573 109.2708 106.2692 112.6502 109.3794 109.769 109.254 109.1444 106.4514 112.929 109.2 109.1534 109.5565 109.5287 106.2527 112.7967 107.8464 109.6902 109.3402 110.2025 106.7567 111.0172 111.0315 111.4431 107.6215 107.7809 107.7768 125.4416 116.211 118.3428 123.197 119.2352 117.5677 124.7368 117.8674 117.3958 121.0141 122.0373 116.9486 106.8218 108.4583 108.4661 112.5544 112.5353 107.868 122.6483 110.2513 127.1003 110.9048 110.8946 109.8767 108.3488 108.3631 108.3724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 21 21 22 22 6 6 26 26 8 8 27 27 9 9 28 28 10 10 29 29 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 13 13 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 30 31 2 11 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 23 24 25 23 24 25 23 24 25 9 26 9 26 9 26 10 27 10 27 11 28 11 28 13 29 13 29 1 2 1 2 32 33 34 32 33 34 32 33 179.7303 58.1728 -58.7307 0.0345 -179.9213 179.8195 58.1137 -58.3376 57.8627 -63.8431 179.7056 -58.152 -179.8578 63.6908 -179.8543 57.9936 -57.7711 -57.8481 -180.0002 64.2351 58.0335 -64.1186 -179.8833 -176.9927 -56.1478 59.7589 -55.2158 65.629 -178.4642 60.8116 -178.3436 -62.4368 59.7518 -59.9294 179.9089 -178.2963 62.0224 -58.1392 -62.1204 178.1984 58.0367 -121.1763 58.0287 118.8348 -61.9602 1.787 -179.008 179.4685 -0.647 0.2789 -179.8367 179.6585 -0.2962 -0.2277 179.8176 -179.9059 0.0323 0.049 179.9872 179.9614 0.0081 0.0202 -179.9332 60.2314 -60.2008 -179.9872 179.1606 58.7284 -61.058 -58.6963 -179.1285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:7,14,5,12,3,4,6,8,9,10,11,13,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.1/rA:34OO1CCCCCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s9;s10;s1;s1s2s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310517 0.000000 9.537030 8.959441 0.000000 8.187624 7.479754 1.532523 0.000000 10.587776 9.929505 1.530872 2.557422 0.000000 7.241299 6.642087 2.561617 1.533131 3.930336 0.000000 11.938720 11.371453 2.552328 3.920752 1.520953 5.113782 0.000000 5.958399 5.166698 3.905149 2.536488 5.093777 1.502590 6.420144 0.000000 4.735364 4.304199 4.894509 3.580674 6.084954 2.507553 7.393047 1.341561 0.000000 3.547786 2.857826 6.222369 4.811543 7.317312 3.853336 8.693079 2.452283 1.446408 0.000000 2.293003 2.402742 7.282825 5.931679 8.380503 4.952859 9.725630 3.673748 2.445377 1.339888 0.000000 1.431485 2.727823 10.875482 9.485808 11.887420 8.572015 13.269953 7.228901 6.067042 4.779800 3.629904 0.000000 1.360369 1.220871 8.610827 7.195044 9.645401 6.277261 11.039533 4.891931 3.796524 2.440175 1.479514 2.360618 0.000000 2.398441 4.216179 11.849309 10.530428 12.877276 9.593388 14.208907 8.346888 7.098160 5.946155 4.673527 1.513773 3.656312 0.000000 10.007974 9.333461 1.097066 2.156865 2.156003 2.783033 2.773510 4.180215 5.280426 6.604179 7.722526 11.339043 9.036375 12.350525 0.000000 9.483475 9.171289 1.096927 2.158338 2.156620 2.791465 2.788787 4.195705 4.956437 6.358498 7.279515 10.867018 8.681979 11.725726 1.761413 0.000000 8.464773 7.463170 2.156420 1.097628 2.775790 2.160450 4.191860 2.763562 3.971847 5.001237 6.230100 9.683534 7.357246 10.835821 2.504839 3.060693 0.000000 7.829963 7.252587 2.156877 1.097622 2.784218 2.160136 4.208279 2.776713 3.519394 4.663318 5.663126 9.119142 6.909769 10.110615 3.060043 2.501383 1.760169 0.000000 10.325644 9.773368 2.157845 2.793184 1.096452 4.223587 2.143479 5.229255 6.060353 7.233261 8.204524 11.609447 9.447322 12.547877 3.060476 2.497838 3.110389 2.570334 0.000000 10.792247 9.905802 2.158101 2.778494 1.096558 4.208787 2.141959 5.202191 6.313748 7.433155 8.583667 12.034179 9.755836 13.116573 2.508879 3.061101 2.545110 3.099746 1.761058 0.000000 7.851007 7.135337 2.791842 2.159390 4.215453 1.097014 5.231231 2.117074 3.197661 4.442612 5.579474 9.151927 6.847965 10.206091 2.563380 3.121607 2.505341 3.063790 4.750446 4.398262 0.000000 7.180213 6.933732 2.779442 2.156987 4.211168 1.097152 5.230717 2.148465 2.632182 4.076857 4.956665 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5.271060 3.924070 2.550987 5.128484 1.507204 6.465692 0.000000 4.864720 4.399051 4.987916 3.660107 6.196920 2.558355 7.516572 1.370421 0.000000 3.652745 2.945324 6.298347 4.869161 7.405971 3.901138 8.798815 2.484560 1.453752 0.000000 2.363161 2.449175 7.442674 6.062099 8.556555 5.061782 9.923213 3.753358 2.503784 1.372031 0.000000 1.491541 2.746111 11.134632 9.703286 12.155524 8.781165 13.571591 7.401925 6.232330 4.917734 3.741507 0.000000 1.406835 1.260198 8.737433 7.293414 9.782425 6.368145 11.200524 4.960089 3.846677 2.477093 1.473263 2.453135 0.000000 2.422522 4.239236 12.147824 10.777416 13.194859 9.815689 14.564649 8.523475 7.261345 6.075157 4.772604 1.525454 3.728737 0.000000 10.218787 9.435711 1.110326 2.181044 2.180440 2.804986 2.802174 4.193026 5.357178 6.662639 7.857425 11.565024 9.137813 12.611985 0.000000 9.776569 9.345129 1.110011 2.181782 2.180381 2.808337 2.803720 4.226479 5.068963 6.464796 7.478973 11.189433 8.854511 12.089934 1.776374 0.000000 8.604171 7.501847 2.180877 1.109506 2.808737 2.188232 4.247170 2.764674 4.022824 5.018833 6.309748 9.825569 7.398807 11.007618 2.535696 3.097099 0.000000 8.064557 7.378095 2.184853 1.108093 2.816032 2.185761 4.255911 2.805641 3.620248 4.743096 5.821971 9.371213 7.036287 10.396204 3.098973 2.540717 1.776298 0.000000 10.601332 9.904024 2.178740 2.804947 1.109037 4.254535 2.181844 5.263349 6.177842 7.328728 8.393546 11.898234 9.597977 12.891549 3.094289 2.533917 3.131388 2.587018 0.000000 11.007947 9.987150 2.178240 2.802523 1.109178 4.250765 2.181591 5.234586 6.414268 7.501532 8.730042 12.249563 9.857486 13.379761 2.534048 3.093832 2.575758 3.134565 1.774485 0.000000 8.034730 7.270096 2.770811 2.171251 4.216402 1.111507 5.229631 2.148658 3.256495 4.506777 5.693720 9.362655 6.949315 10.424507 2.534096 3.092955 2.533401 3.087783 4.755654 4.411757 0.000000 7.392251 7.080208 2.826844 2.192257 4.267243 1.107318 5.292918 2.156508 2.685597 4.137151 5.086541 8.821943 6.499537 9.715492 3.152671 2.600521 3.103453 2.534850 4.454890 4.796630 1.780813 0.000000 12.616197 11.831343 2.842398 4.280780 2.198533 5.311673 1.106392 6.669915 7.804427 9.099573 10.274682 13.962199 11.551170 14.989875 2.615948 3.166216 4.469630 4.819340 3.108412 2.548203 5.150023 5.514896 0.000000 12.261972 11.761918 2.843984 4.283430 2.198679 5.316114 1.106344 6.693932 7.611385 8.957974 9.989776 13.654208 11.330293 14.554181 3.166204 2.619537 4.814200 4.481159 2.548100 3.108344 5.450852 5.220021 1.785835 0.000000 12.998536 12.232956 3.538267 4.775405 2.203173 6.096013 1.105419 7.322374 8.375845 9.601140 10.728055 14.313998 11.961961 15.323074 3.817953 3.819866 4.933552 4.943330 2.528876 2.527870 6.220780 6.280937 1.786903 1.786817 0.000000 6.318591 5.076625 4.306649 2.876747 5.342874 2.225935 6.739952 1.102429 2.127883 2.701002 4.071142 7.480109 5.035759 8.731952 4.480492 4.842616 2.640785 3.208435 5.532042 5.216148 2.585164 3.124326 6.887231 7.132101 7.520308 0.000000 4.971065 5.008119 5.074494 3.949269 6.340185 2.794602 7.547831 2.135638 1.100118 2.191793 2.748902 6.428302 4.215216 7.262495 5.499775 4.912155 4.562754 3.824996 6.267753 6.736015 3.536808 2.459844 7.878954 7.481393 8.445339 3.104204 0.000000 4.019647 2.610763 6.539360 5.045459 7.551136 4.230901 8.996255 2.724036 2.195455 1.100472 2.117312 5.054516 2.652912 6.381605 6.842463 6.879250 4.949872 4.990924 7.519785 7.483924 4.729156 4.714195 9.253616 9.283960 9.746717 2.473153 3.151483 0.000000 2.480489 3.373106 7.576643 6.312295 8.734779 5.257183 10.023561 4.157641 2.794103 2.162490 1.095256 3.971068 2.198324 4.682945 8.031278 7.450955 6.733382 6.020044 8.531295 9.040129 5.929163 5.046206 10.409001 9.968748 10.857741 4.709278 2.586822 3.111205 0.000000 2.119182 2.679866 11.395819 9.955260 12.464805 8.961862 13.882477 7.546175 6.458203 5.098458 4.057500 1.105492 2.703090 2.200630 11.731855 11.509233 10.005845 9.734350 12.295432 12.501648 9.430055 9.078412 14.195757 14.014558 14.651084 7.528213 6.754524 5.092004 4.431673 0.000000 2.119296 2.687129 11.212720 9.738648 12.121334 8.966771 13.580191 7.553635 6.463206 5.103474 4.060900 1.105512 2.707300 2.200410 11.698839 11.332120 9.786025 9.335376 11.805635 12.155443 9.608287 9.086165 14.017485 13.714363 14.256277 7.536549 6.757586 5.098212 4.433380 1.787242 0.000000 2.676954 4.667533 12.024639 10.685969 13.012543 9.808287 14.364776 8.580982 7.286609 6.197163 4.869859 2.178542 4.010795 1.103511 12.571586 11.909721 10.979806 10.206469 12.627616 13.250976 10.508298 9.637924 14.860435 14.304940 15.090942 8.868144 7.190227 6.605323 4.635660 3.114549 2.549640 0.000000 2.676542 4.663306 12.195504 10.883748 13.333228 9.803534 14.650975 8.574178 7.281896 6.192803 4.866741 2.178404 4.007762 1.103499 12.602103 12.078276 11.176220 10.572822 13.086997 13.569445 10.345132 9.630296 15.028667 14.593055 15.464666 8.860881 7.187008 6.600386 4.633636 2.549952 3.114299 1.789448 0.000000 3.395591 4.877203 13.155622 11.757479 14.177767 10.818619 15.570685 9.487639 8.260280 7.014943 5.757880 2.166930 4.588774 1.105411 13.613640 13.133010 11.935093 11.374648 13.868240 14.321602 11.411994 10.762551 15.995009 15.588966 16.311337 9.624464 8.318321 7.215903 5.751098 2.550073 2.549974 1.791161 1.791256 0.000000 3.0789236 0.1200014 0.1189611 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= 168 168 168 168 168 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 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= 6001 LenP2D= 19204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.02D-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= 167 167 167 167 167 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.492652457027 -618.535392257248 -0.042739800220 -618.738900658064 -0.203508400816 -617.967486401421 0.771414256643 -618.793760764582 -0.826274363161 -618.869118902131 -0.075358137548 -618.870817429741 -0.001698527611 -618.870959609921 -0.000142180180 -618.871031016338 -0.000071406417 -618.871035811210 -0.000004794872 -618.871143258360 -0.000107447149 -618.871143109993 0.000000148367 -618.871143407684 -0.000000297691 -618.871143415329 -0.000000007645 -618.871143439066 -0.000000023737 -618.871143439478 -0.000000000412 -618.871143439487 -0.000000000009 -618.871143439488 -0.000000000001 -618.871143439 18 6.165971159814e+02 -3.031912497617e+03 1.001296033298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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. 5.56682949e-01 -5.26941258e-01 -3.17079413e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 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 -0.006265060 -0.019503724 -0.009604163 -0.016991933 0.044233365 0.027575823 -0.001150673 0.001044875 0.001119969 0.003079480 0.000198194 0.002743009 -0.003365558 0.001018331 0.000748491 -0.003520481 0.000980496 -0.000434668 0.002601838 -0.000894626 -0.000389413 0.023211315 0.003651331 -0.003000141 -0.017507717 -0.005356909 0.000566293 0.025342739 0.005697978 -0.001215496 -0.021907330 -0.003424117 0.002129388 -0.029127030 0.001392615 0.006325033 0.044694829 -0.033029097 -0.026599517 0.004067563 -0.006545843 -0.004398161 0.003150830 0.005220157 -0.005995343 -0.000272462 -0.006542135 -0.005282421 0.000422145 0.005992710 0.004952830 -0.003217718 -0.004228074 0.004557563 -0.003851045 -0.004614046 0.005763355 -0.001101339 0.006390546 0.005147761 0.005688039 0.005929989 -0.005135805 -0.002078588 -0.005380665 -0.003633329 0.003802811 0.004412303 -0.004813402 0.001122090 -0.006078082 -0.004405683 0.006137990 -0.001476692 0.004185529 -0.000899434 0.007498958 0.005095481 0.000464176 -0.007391668 -0.004310804 -0.003746897 0.006573931 0.004364951 -0.001658795 -0.005491903 -0.002753943 -0.000652258 0.008217627 0.000640645 0.000499474 0.004913906 0.006609619 0.000427123 -0.005416919 0.003694426 -0.001496270 0.000163010 -0.006400719 -0.005901855 0.001844178 0.002152842 0.044694829 0.010686965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.883349356636 -618.883373723545 -0.000024366909 -618.883370508745 0.000003214800 -618.883373998136 -0.000003489391 -618.883374104114 -0.000000105978 -618.883374111434 -0.000000007320 -618.883374112339 -0.000000000905 -618.883374112425 -0.000000000086 -618.883374112428 -0.000000000003 -618.883374112 9 6.156463929359e+02 -3.005491870365e+03 9.887320736113e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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0.13070 1.27309 0.03765 -0.00117 -0.37963 -0.08774 0.12101 0.01020 -0.17407 -0.09248 0.02715 0.10998 0.06218 -0.09104 0.03009 -0.00789 0.24724 -0.34535 -0.08595 0.16472 -0.49002 -0.23862 -0.24152 0.09917 -0.02569 0.08281 0.19034 -0.02527 -0.08791 -0.16772 -0.08656 -0.21146 0.00048 -0.04486 -0.10279 -0.19166 0.36305 0.09965 -0.04131 0.25026 0.12673 -0.24193 -0.09998 0.02722 0.06392 0.20784 -0.05742 -0.10394 -0.04632 -0.22001 -0.19886 -0.10203 0.49039 -0.64888 -0.12544 -0.00595 0.00255 -0.66097 -1.12749 -0.13063 0.08445 0.30692 -0.46435 0.51262 0.34076 -0.09929 -0.06076 -0.02743 0.07370 0.20518 -0.00280 0.34464 0.04301 0.01046 2.22386 -0.14985 -0.63757 -0.05655 -0.24686 0.00997 -0.18462 -0.13585 0.22932 -0.11549 -0.11676 -0.12397 -0.23737 0.02175 -0.01501 0.15119 0.00447 0.02536 0.02378 -0.07840 -0.01959 0.01192 -0.11816 0.02230 0.00187 -0.00012 -0.00214 -0.00661 0.00598 -0.00811 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13243 0.85924 0.95243 0.90407 0.98218 1.19360 1.23115 0.17208 0.40430 0.44837 1.13253 0.85918 0.97520 0.85454 1.29274 1.04769 1.03579 0.45361 0.27751 0.33760 1.17432 0.81425 0.72530 0.61157 0.85874 0.91324 0.87847 0.04862 0.18551 0.12960 1.17432 0.81424 0.72605 0.61618 0.85660 0.91839 0.87153 0.05189 0.21203 0.12630 1.17431 0.81428 0.72446 0.60842 0.85648 0.91538 0.87776 0.05127 0.18995 0.14434 1.17427 0.81419 0.72455 0.65713 0.86934 0.92062 0.88331 0.08630 0.19699 0.14182 1.17426 0.81437 0.72501 0.68457 0.87475 0.91447 0.91022 0.15172 0.22691 0.21672 1.17451 0.81401 0.76193 0.50371 0.91432 0.86694 0.77294 0.01736 0.13429 0.18980 1.17442 0.81407 0.75946 0.49427 0.91080 0.88417 0.81318 0.03575 0.14150 0.20410 1.17449 0.81402 0.76886 0.49413 0.92037 0.88320 0.77664 0.00925 0.11738 0.17207 1.17436 0.81407 0.75336 0.53922 0.89494 0.89713 0.82752 0.06236 0.17649 0.23213 1.17443 0.81423 0.75002 0.59732 0.70270 0.93505 0.93819 0.02811 0.12083 0.16609 1.17463 0.81397 0.80441 0.23596 0.86576 0.80330 0.77908 0.06123 0.09300 0.13844 1.17422 0.81436 0.72610 0.68111 0.89690 0.89711 0.92523 0.17121 0.17190 0.21643 0.51311 0.30055 0.51350 0.29553 0.51356 0.29046 0.51310 0.27594 0.51393 0.28832 0.51396 0.29030 0.50805 0.28590 0.51322 0.27478 0.51086 0.27908 0.51086 0.27886 0.51120 0.27123 0.51469 0.25636 0.51446 0.25114 0.50948 0.23337 0.51074 0.23720 0.51288 0.26053 0.51294 0.26070 0.50890 0.26212 0.50889 0.26206 0.50763 0.28318 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 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 -0.279861 -0.266382 -0.339604 -0.367542 -0.356660 -0.468517 -0.693002 -0.149808 -0.231733 -0.130406 -0.371576 -0.226961 0.230215 -0.674578 0.186343 0.190962 0.195973 0.210957 0.197753 0.195737 0.206054 0.211998 0.210062 0.210286 0.217569 0.228948 0.234396 0.257150 0.252052 0.226591 0.226367 0.228980 0.229045 0.209190 0.00000 7.76067038e-01 -4.86946134e-01 -3.61278989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9726 -1.2377 -0.9183 2.5032 -71.9392 -88.1164 -88.5672 6.8069 1.0948 -0.8330 10.9351 -5.2421 -5.6929 6.8069 1.0948 -0.8330 -151.0538 12.8259 1.0538 2.9338 -12.4574 2.9204 -10.8582 0.4068 -3.7715 10.3436 -10441.7677 -360.5492 -294.8198 92.6380 -38.7401 -9.9124 -11.7256 -15.0341 -9.9361 -1998.3694 -1950.8825 -108.3397 -58.1887 3.6287 2.5876 0 -618.8833741 4.931E-9 2.742E-5 8.1299623,-3.8974012,-4.2325611,5.0607957,0.8139655,-0.6193453 C01 [X(C12H20O2)] 0.776067 -0.4869461 -0.361279 @ 0.000011738 0.000042103 0.000028351 0.000012506 -0.000022436 -0.000000561 0.000007781 0.000003438 0.000016543 -0.000051051 0.000015532 -0.000078822 -0.000011823 0.000001553 -0.000007604 0.000096972 -0.000021344 0.000112032 0.000007372 -0.000003401 0.000000659 -0.000057577 -0.000015587 -0.000017914 0.000044297 0.000027187 -0.000039505 -0.000062006 0.000011498 0.000037526 0.000056130 -0.000032428 -0.000019701 0.000024555 -0.000006098 -0.000002883 -0.000093333 0.000006895 -0.000000809 -0.000008435 -0.000037616 -0.000024221 0.000007210 0.000014615 -0.000009684 -0.000001270 -0.000007621 -0.000016069 0.000007695 0.000013224 0.000020781 0.000002082 -0.000012523 0.000019335 -0.000007138 -0.000020058 0.000001870 -0.000003290 0.000009047 0.000015524 -0.000013212 0.000027259 -0.000043584 -0.000010881 -0.000007897 -0.000015570 0.000004097 0.000013708 -0.000011758 0.000003315 -0.000012371 -0.000013402 0.000015304 -0.000003808 0.000008646 0.000016736 0.000005496 0.000044925 -0.000005378 -0.000015513 -0.000006939 0.000011627 0.000010601 0.000004454 -0.000013612 -0.000000048 -0.000007467 0.000002196 0.000018469 0.000003464 0.000005743 0.000002240 0.000018268 0.000001526 -0.000017070 -0.000002297 -0.000002083 0.000000893 -0.000019181 0.000002205 0.000012059 0.000005592 176.12719999999996 AuxInfo=1/0/N:7,14,5,12,3,4,6,8,9,10,11,13,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.1/rA:34OO1CCCCCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s9;s10;s1;s1s2s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000081769 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:7,14,5,12,3,4,6,8,9,10,11,13,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.1/rA:34OO1CCCCCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s9;s10;s1;s1s2s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10307.inp" -scrdir="/scratch/" chk=000081769-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 000081769 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 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000114 0.000035 0.065435 0.029695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.396627e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.2300533589 180 416 180 54 54 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 0 176.12719999999996 AuxInfo=1/0/N:7,14,5,12,3,4,6,8,9,10,11,13,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.1/rA:34OO1CCCCCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s9;s10;s1;s1s2s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340975 0.000000 9.778248 9.083671 0.000000 8.389878 7.581992 1.545153 0.000000 10.845099 10.051217 1.545764 2.578246 0.000000 7.423046 6.760081 2.580266 1.555386 3.965603 0.000000 12.224939 11.517633 2.575492 3.957608 1.544044 5.155724 0.000000 6.105495 5.271061 3.924070 2.550987 5.128484 1.507203 6.465692 0.000000 4.864720 4.399052 4.987915 3.660107 6.196920 2.558354 7.516572 1.370421 0.000000 3.652745 2.945325 6.298347 4.869161 7.405971 3.901137 8.798815 2.484561 1.453752 0.000000 2.363161 2.449175 7.442674 6.062099 8.556555 5.061782 9.923213 3.753359 2.503785 1.372032 0.000000 1.491541 2.746110 11.134632 9.703285 12.155524 8.781164 13.571590 7.401925 6.232330 4.917734 3.741507 0.000000 1.406834 1.260198 8.737433 7.293414 9.782426 6.368145 11.200524 4.960090 3.846678 2.477093 1.473264 2.453134 0.000000 2.422522 4.239235 12.147824 10.777416 13.194859 9.815689 14.564648 8.523475 7.261345 6.075157 4.772604 1.525454 3.728736 0.000000 10.218787 9.435711 1.110326 2.181044 2.180441 2.804986 2.802175 4.193025 5.357177 6.662639 7.857425 11.565024 9.137813 12.611985 0.000000 9.776569 9.345130 1.110011 2.181783 2.180381 2.808338 2.803719 4.226479 5.068963 6.464796 7.478973 11.189433 8.854512 12.089935 1.776375 0.000000 8.604171 7.501847 2.180877 1.109506 2.808737 2.188232 4.247170 2.764674 4.022824 5.018833 6.309748 9.825569 7.398808 11.007617 2.535696 3.097100 0.000000 8.064557 7.378095 2.184853 1.108093 2.816033 2.185761 4.255911 2.805641 3.620248 4.743096 5.821972 9.371212 7.036288 10.396204 3.098973 2.540718 1.776298 0.000000 10.601332 9.904025 2.178741 2.804948 1.109039 4.254535 2.181844 5.263349 6.177842 7.328728 8.393546 11.898234 9.597978 12.891549 3.094291 2.533917 3.131389 2.587018 0.000000 11.007947 9.987150 2.178241 2.802523 1.109177 4.250765 2.181590 5.234586 6.414268 7.501531 8.730042 12.249562 9.857486 13.379760 2.534048 3.093832 2.575758 3.134564 1.774485 0.000000 8.034730 7.270096 2.770811 2.171251 4.216402 1.111508 5.229631 2.148657 3.256494 4.506776 5.693720 9.362654 6.949315 10.424506 2.534096 3.092956 2.533401 3.087783 4.755655 4.411758 0.000000 7.392251 7.080208 2.826843 2.192257 4.267243 1.107319 5.292918 2.156508 2.685596 4.137151 5.086541 8.821943 6.499537 9.715492 3.152670 2.600522 3.103454 2.534850 4.454890 4.796630 1.780813 0.000000 12.616197 11.831343 2.842398 4.280780 2.198532 5.311673 1.106392 6.669915 7.804426 9.099572 10.274682 13.962199 11.551170 14.989874 2.615949 3.166216 4.469630 4.819339 3.108412 2.548203 5.150024 5.514896 0.000000 12.261972 11.761918 2.843984 4.283430 2.198678 5.316114 1.106343 6.693931 7.611385 8.957973 9.989776 13.654208 11.330294 14.554181 3.166204 2.619536 4.814200 4.481158 2.548100 3.108343 5.450853 5.220021 1.785835 0.000000 12.998536 12.232957 3.538267 4.775405 2.203173 6.096013 1.105418 7.322374 8.375845 9.601139 10.728055 14.313998 11.961961 15.323074 3.817953 3.819866 4.933552 4.943330 2.528876 2.527870 6.220780 6.280937 1.786903 1.786817 0.000000 6.318591 5.076626 4.306649 2.876747 5.342873 2.225935 6.739952 1.102429 2.127883 2.701002 4.071142 7.480108 5.035760 8.731952 4.480492 4.842617 2.640784 3.208435 5.532042 5.216148 2.585163 3.124326 6.887231 7.132101 7.520307 0.000000 4.971065 5.008119 5.074494 3.949269 6.340185 2.794602 7.547831 2.135638 1.100117 2.191792 2.748902 6.428302 4.215216 7.262495 5.499774 4.912155 4.562754 3.824996 6.267753 6.736015 3.536808 2.459844 7.878954 7.481393 8.445339 3.104204 0.000000 4.019647 2.610763 6.539360 5.045459 7.551136 4.230901 8.996255 2.724036 2.195456 1.100472 2.117312 5.054516 2.652913 6.381605 6.842463 6.879251 4.949872 4.990923 7.519784 7.483923 4.729156 4.714195 9.253616 9.283960 9.746717 2.473153 3.151482 0.000000 2.480488 3.373105 7.576643 6.312295 8.734780 5.257184 10.023561 4.157642 2.794104 2.162490 1.095256 3.971068 2.198323 4.682944 8.031278 7.450956 6.733382 6.020044 8.531295 9.040129 5.929163 5.046207 10.409002 9.968748 10.857741 4.709278 2.586822 3.111204 0.000000 2.119182 2.679865 11.395819 9.955260 12.464805 8.961862 13.882477 7.546176 6.458204 5.098458 4.057500 1.105492 2.703090 2.200629 11.731855 11.509234 10.005845 9.734350 12.295432 12.501648 9.430054 9.078412 14.195757 14.014558 14.651084 7.528213 6.754523 5.092004 4.431672 0.000000 2.119296 2.687128 11.212720 9.738648 12.121334 8.966771 13.580191 7.553636 6.463207 5.103475 4.060899 1.105512 2.707300 2.200409 11.698839 11.332120 9.786025 9.335377 11.805635 12.155443 9.608287 9.086165 14.017485 13.714363 14.256277 7.536550 6.757585 5.098212 4.433380 1.787242 0.000000 2.676954 4.667532 12.024638 10.685969 13.012543 9.808287 14.364775 8.580982 7.286609 6.197163 4.869859 2.178542 4.010794 1.103511 12.571585 11.909721 10.979806 10.206469 12.627616 13.250976 10.508298 9.637924 14.860435 14.304939 15.090941 8.868144 7.190226 6.605323 4.635659 3.114548 2.549640 0.000000 2.676541 4.663305 12.195504 10.883748 13.333228 9.803534 14.650975 8.574179 7.281897 6.192803 4.866740 2.178404 4.007762 1.103498 12.602103 12.078276 11.176220 10.572822 13.086997 13.569444 10.345132 9.630296 15.028667 14.593054 15.464666 8.860881 7.187008 6.600386 4.633636 2.549951 3.114298 1.789448 0.000000 3.395591 4.877202 13.155622 11.757479 14.177767 10.818619 15.570684 9.487639 8.260281 7.014943 5.757880 2.166930 4.588773 1.105411 13.613639 13.133011 11.935093 11.374648 13.868240 14.321602 11.411994 10.762551 15.995009 15.588966 16.311337 9.624464 8.318321 7.215903 5.751098 2.550073 2.549974 1.791161 1.791256 0.000000 C12H20O2 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 0 176.12719999999996 AuxInfo=1/0/N:7,14,5,12,3,4,6,8,9,10,11,13,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.1/rA:34OO1CCCCCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s9;s10;s1;s1s2s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0789243 0.1200014 0.1189611 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= 6001 LenP2D= 19204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.02D-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= 167 167 167 167 167 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.526615332326 -618.527006751146 -0.000391418819 -618.725183903069 -0.198177151923 -618.084625016436 0.640558886633 -618.830885957843 -0.746260941407 -618.878433220289 -0.047547262446 -618.882797922737 -0.004364702448 -618.883163936749 -0.000366014012 -618.883231874189 -0.000067937441 -618.883237908757 -0.000006034568 -618.883323850477 -0.000085941720 -618.883323572950 0.000000277528 -618.883323994722 -0.000000421772 -618.883323994667 0.000000000055 -618.883324024203 -0.000000029536 -618.883324024839 -0.000000000636 -618.883324024850 -0.000000000011 -618.883324024860 -0.000000000010 -618.883324025 18 6.156466945970e+02 -3.005492547166e+03 9.887324751849e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135665021. 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= 6.80D-15 1.00D-09 XBig12= 6.70D+02 2.37D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.80D-15 1.00D-09 XBig12= 2.24D+02 3.27D+00. 102 vectors produced by pass 2 Test12= 6.80D-15 1.00D-09 XBig12= 4.90D-01 5.98D-02. 102 vectors produced by pass 3 Test12= 6.80D-15 1.00D-09 XBig12= 1.04D-04 1.01D-03. 43 vectors produced by pass 4 Test12= 6.80D-15 1.00D-09 XBig12= 7.95D-09 7.67D-06. 3 vectors produced by pass 5 Test12= 6.80D-15 1.00D-09 XBig12= 7.96D-13 8.41D-08. 2 vectors produced by pass 6 Test12= 6.80D-15 1.00D-09 XBig12= 1.79D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 456 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.380 -12.438 117.402 -12.628 -4.617 96.854 439.048 -46.518 225.738 -32.630 -11.758 153.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1199.900S 2017-06-13T05:44:59.000+02:00 -18.79240 -18.74389 -10.01432 -9.94768 -9.92195 -9.91988 -9.91375 -9.91087 -9.90640 -9.89864 -9.89314 -9.89259 -9.89000 -9.88261 -0.98969 -0.91267 -0.75292 -0.73059 -0.70831 -0.69279 -0.66557 -0.62225 -0.58646 -0.55302 -0.52958 -0.51880 -0.50717 -0.48615 -0.45261 -0.42739 -0.42560 -0.41567 -0.39858 -0.38694 -0.38203 -0.36906 -0.36577 -0.36106 -0.34847 -0.34543 -0.33767 -0.33038 -0.32091 -0.31519 -0.31293 -0.29675 -0.29201 -0.28903 -0.28745 -0.27974 -0.27785 -0.24314 -0.21590 -0.20725 -0.09328 -0.00706 0.04396 0.06798 0.08120 0.08404 0.09498 0.09900 0.10295 0.11199 0.11515 0.12794 0.13430 0.14188 0.15289 0.15493 0.15932 0.16390 0.16861 0.16898 0.17563 0.17776 0.18107 0.18324 0.18803 0.19513 0.20417 0.21232 0.21719 0.22921 0.23863 0.24228 0.25754 0.25953 0.26521 0.27268 0.27578 0.27916 0.28304 0.28937 0.29080 0.30322 0.30583 0.30923 0.31163 0.33162 0.33860 0.34596 0.34668 0.35486 0.36277 0.36927 0.37728 0.40167 0.41254 0.42185 0.43140 0.44118 0.44868 0.45699 0.47507 0.47888 0.48208 0.48228 0.49324 0.51682 0.53165 0.54655 0.59565 0.61122 0.64439 0.68353 0.71755 0.72804 0.75306 0.78491 0.82102 0.82922 0.83521 0.86415 0.86879 0.88946 0.89215 0.92600 0.93361 0.95944 0.96695 0.99397 0.99702 1.00205 1.02618 1.03928 1.06950 1.07902 1.08102 1.08489 1.08772 1.13005 1.13324 1.14190 1.17072 1.18161 1.20656 1.25604 1.26767 1.30888 1.33938 1.37133 1.38354 1.46734 1.66251 1.75301 22.33098 22.44364 22.49797 22.50045 22.53569 22.58770 22.62321 22.63342 22.66270 22.67156 22.71078 22.74647 41.52156 41.56190 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 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 -0.279843 -0.266362 -0.339558 -0.367509 -0.356586 -0.468454 -0.693043 -0.149789 -0.231832 -0.130386 -0.371624 -0.226994 0.230174 -0.674579 0.186320 0.190942 0.195954 0.210940 0.197723 0.195710 0.206023 0.211975 0.210063 0.210291 0.217579 0.228970 0.234443 0.257172 0.252089 0.226609 0.226366 0.228982 0.229043 0.209193 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 C C C C C C C C C C C C -0.279843 -0.266362 0.037703 0.039384 0.036847 -0.050456 -0.055109 0.079181 0.002611 0.126786 -0.119535 0.225981 0.230174 -0.007362 0.00000 -7.72618602e-01 -5.81391153e-01 1.86890560e-01 2.83380053e+02 -1.24383809e+01 1.17401828e+02 -1.26280353e+01 -4.61691661e+00 9.68537688e+01 -10.2345 -0.0012 0.0005 0.0012 1.2975 6.0436 15.8348 32.7517 36.9896 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 14.9299 32.3258 36.5552 50.4851 67.5758 72.8451 103.6603 113.6828 134.9318 146.9991 163.4039 206.5315 228.4923 234.8370 242.3545 275.8838 296.4208 340.9687 356.4224 381.3184 438.0781 479.9267 554.6939 678.3495 705.3759 724.1552 750.6982 798.5250 812.4170 826.6117 847.2579 890.1730 895.9444 943.9878 953.4969 955.1080 996.3266 1019.9148 1027.7557 1031.8775 1049.2463 1075.4149 1102.5744 1106.4495 1116.1247 1128.9190 1135.5876 1190.4053 1205.2586 1225.1055 1241.5872 1248.0541 1254.9431 1280.9795 1287.0299 1288.9698 1291.7904 1302.4603 1327.5948 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