Gaussian 09 GINC-KIMIK2075 CBGUSER 000256715 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.1686999999999 0 1 AuxInfo=1/0/N:16,18,19,9,10,14,15,8,12,17,6,13,7,11,3,4,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:34OO1N2N2NC3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s7;s6;s6;s4s5s8;s3s4;s1;s9s13;s10s13;s12;s2s5;s17;s1;s8;s9;s10;s14;s15;s5;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5845.inp" -scrdir="/scratch/" chk=000256715.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256715 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 12 13 13 14 15 16 16 16 17 18 18 18 19 19 19 13 19 17 7 12 11 12 11 17 25 7 9 10 8 11 20 14 21 15 22 16 14 15 23 24 26 27 28 18 29 30 31 32 33 34 1.3734 1.4488 1.2021 1.3698 1.3706 1.3674 1.3715 1.4156 1.4364 1.0228 1.4754 1.4028 1.4133 1.4065 1.4158 1.0824 1.3967 1.0915 1.387 1.0947 1.4896 1.4015 1.4121 1.084 1.088 1.1018 1.1015 1.1036 1.5056 1.0973 1.1038 1.0981 1.0937 1.0935 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 11 11 11 17 7 7 9 3 3 6 7 7 11 6 6 14 6 6 15 4 4 5 3 3 4 1 1 14 9 9 13 10 10 13 12 12 12 26 26 27 2 2 5 17 17 17 29 29 30 1 1 1 32 32 33 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 12 12 17 25 25 9 10 10 6 8 8 11 20 20 14 21 21 15 22 22 5 8 8 4 16 16 14 15 15 13 23 23 13 24 24 26 27 28 27 28 28 5 18 18 29 30 31 30 31 31 32 33 34 33 34 34 118.0953 117.9896 117.171 126.3078 115.3183 118.3737 120.6095 119.8768 119.5073 117.0199 121.0627 121.9169 117.6349 120.706 121.6589 120.9358 119.993 119.0675 120.5866 119.347 120.066 119.0835 121.7482 119.1429 124.3827 118.1904 117.424 125.5735 112.6577 121.7688 118.4416 119.9481 121.6091 118.7487 121.7552 119.4946 110.6674 111.5836 111.5458 107.2428 107.2152 108.3836 123.3839 124.6654 111.9166 112.7034 109.5462 112.5979 106.7 108.2346 106.7221 110.325 110.3267 101.7046 112.0631 110.9605 111.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 12 12 7 7 12 12 11 11 17 17 25 25 11 11 25 25 9 9 10 10 7 7 10 10 7 7 9 9 3 3 6 6 7 7 20 20 6 6 21 21 6 6 22 22 3 3 3 4 4 4 1 1 15 15 1 1 14 14 2 2 2 5 5 5 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 13 13 19 19 19 7 7 12 12 11 11 12 12 11 11 11 11 17 17 17 17 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 18 18 14 15 32 33 34 6 8 4 16 5 8 3 16 4 8 4 8 2 18 2 18 3 8 3 8 14 21 14 21 15 22 15 22 11 20 11 20 4 5 4 5 13 23 13 23 13 24 13 24 26 27 28 26 27 28 9 23 9 23 10 24 10 24 29 30 31 29 30 31 0.7507 -179.2366 61.8659 -62.4936 179.6612 179.8433 -0.411 0.2269 179.5972 179.1849 1.036 -0.5353 -179.91 17.2753 -164.527 -162.5927 15.6051 12.9437 -169.0933 -167.192 10.7711 -147.242 33.0146 31.8369 -147.9066 -179.9496 0.753 0.9682 -178.3292 179.619 -0.6076 -1.2919 178.4814 0.8881 -178.9983 -179.3788 0.7348 -1.2204 -179.3683 178.6649 0.517 -0.1512 -179.7818 179.1526 -0.478 0.7841 -179.6718 -178.9876 0.5565 -83.9525 35.3832 156.7712 95.462 -145.2023 -23.8142 179.6467 -0.7291 -0.3671 179.257 -179.962 0.4833 0.0502 -179.5045 113.9358 -4.6896 -123.2761 -63.9963 177.3783 58.7918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 204 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= 10440 NPrTT= 53745 LenC2= 8742 LenP2D= 28002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.29D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00510 0.00869 0.01039 0.01176 0.01308 0.01370 0.01698 0.01721 0.01895 0.01952 0.01972 0.02002 0.02031 0.02056 0.02057 0.02063 0.02083 0.02096 0.02097 0.02108 0.02164 0.03081 0.03373 0.04044 0.07211 0.07364 0.07543 0.07598 0.09990 0.10607 0.14854 0.15314 0.15996 0.15999 0.16000 0.16000 0.16000 0.16001 0.16029 0.16036 0.16055 0.16270 0.16372 0.16646 0.16905 0.21550 0.22025 0.23107 0.23259 0.23752 0.24065 0.24418 0.24981 0.25001 0.25004 0.25063 0.25119 0.25645 0.26554 0.30112 0.31918 0.33173 0.33292 0.33362 0.33527 0.33534 0.33883 0.33917 0.34050 0.34289 0.34396 0.34599 0.34765 0.35125 0.35598 0.35678 0.36396 0.38232 0.39358 0.40814 0.41442 0.41720 0.42568 0.43798 0.43901 0.44951 0.45070 0.45822 0.47940 0.48929 0.49007 0.49827 0.51179 0.52396 0.92399 RFO step: Lambda=-1.40967138D-07. 1 2 0.00108482 0.00000097 0.00000076 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.64361 2.77060 2.36643 2.61119 2.57733 2.57330 2.59299 2.66878 2.68193 1.93344 2.80812 2.68119 2.69405 2.67523 2.68630 2.06746 2.66426 2.07013 2.64783 2.06635 2.85021 2.68096 2.68246 2.06724 2.06755 2.09153 2.08193 2.07957 2.89866 2.09090 2.07715 2.08989 2.09233 2.09241 2.07784 2.05610 2.05602 2.02617 2.27301 2.00024 2.00942 2.14213 2.08226 2.05879 2.03702 2.09384 2.15231 2.05862 2.12212 2.10241 2.12169 2.10417 2.05732 2.11594 2.05510 2.11214 2.08504 2.13466 2.06337 2.19693 2.05192 2.03407 2.17597 2.01513 2.09209 2.08412 2.08466 2.11441 2.09373 2.11989 2.06957 1.91881 1.92789 1.92127 1.87741 1.88357 1.93388 2.18253 2.14872 1.95190 1.94474 1.89409 1.94017 1.89651 1.88828 1.89915 1.94179 1.94205 1.83396 1.91456 1.91504 1.91492 0.00477 -3.13673 1.06569 -1.07497 3.13696 -3.14106 0.00763 0.00675 3.12268 3.13253 0.00758 -0.01430 -3.13046 0.19751 -2.96004 -2.98069 0.14495 0.05405 -3.09517 -3.05078 0.08319 3.13220 -0.01675 -0.01016 3.12407 3.13882 -0.00359 -0.00201 3.13876 -3.13959 0.00124 0.00127 -3.14109 -0.01329 3.11953 3.13589 -0.01447 0.00548 -3.11968 -3.12745 0.03058 0.00083 -3.14116 -3.13996 0.00123 0.00064 3.14103 -3.14016 0.00023 -1.47714 0.59209 2.73331 1.64120 -2.57276 -0.43153 -3.14037 0.00163 0.00113 -3.14006 3.13965 -0.00078 -0.00186 3.14090 2.09207 0.00459 -2.08337 -1.04207 -3.12955 1.06568 0.00002 -0.00002 0.00007 -0.00002 0.00005 0.00003 -0.00007 0.00005 -0.00010 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00008 0.00005 0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00013 -0.00002 0.00015 -0.00001 0.00008 0.00003 -0.00009 -0.00009 -0.00006 0.00001 -0.00001 0.00004 -0.00004 0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00009 0.00005 -0.00007 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00002 -0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00012 0.00007 0.00004 0.00009 -0.00014 0.00004 -0.00007 0.00003 -0.00008 0.00011 -0.00003 -0.00004 -0.00008 0.00012 -0.00003 -0.00007 0.00010 -0.00002 0.00008 -0.00006 -0.00003 -0.00005 0.00008 0.00003 -0.00005 0.00004 0.00007 -0.00008 0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00011 -0.00005 -0.00005 0.00002 0.00005 0.00014 0.00001 -0.00004 0.00003 -0.00009 -0.00003 -0.00011 0.00008 0.00003 0.00013 0.00005 0.00004 -0.00004 -0.00005 0.00000 0.00000 0.00020 0.00027 -0.00005 -0.00005 -0.00005 0.00017 0.00005 -0.00021 0.00036 -0.00019 -0.00007 0.00022 -0.00035 0.00008 -0.00005 -0.00002 -0.00014 -0.00026 -0.00014 -0.00017 -0.00005 0.00017 0.00029 0.00018 0.00031 0.00016 0.00027 0.00014 0.00025 -0.00019 -0.00017 -0.00017 -0.00016 0.00008 0.00019 -0.00005 0.00006 -0.00007 0.00005 -0.00018 -0.00005 0.00003 0.00011 -0.00008 0.00000 0.00004 0.00008 0.00002 0.00006 -0.00046 -0.00053 -0.00042 0.00006 -0.00001 0.00010 -0.00009 -0.00018 -0.00017 -0.00025 0.00007 0.00003 0.00013 0.00010 0.00057 0.00055 0.00047 0.00046 0.00043 0.00036 0.00004 -0.00007 0.00007 -0.00003 0.00015 0.00006 -0.00018 0.00003 -0.00014 0.00000 0.00009 0.00000 0.00000 0.00002 -0.00009 -0.00001 -0.00004 -0.00002 0.00003 -0.00002 0.00001 -0.00010 -0.00004 0.00000 -0.00003 -0.00001 -0.00003 0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00002 -0.00016 0.00001 0.00002 0.00015 -0.00014 -0.00001 -0.00010 0.00013 -0.00004 0.00018 -0.00007 -0.00011 0.00006 -0.00011 0.00005 0.00006 0.00000 -0.00006 0.00000 0.00003 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00006 0.00007 -0.00016 0.00006 0.00010 -0.00007 0.00010 -0.00003 -0.00005 -0.00001 0.00006 -0.00008 -0.00003 0.00006 0.00009 -0.00007 0.00002 0.00011 -0.00021 0.00011 0.00027 -0.00011 -0.00012 0.00010 -0.00002 -0.00012 -0.00006 -0.00001 0.00006 0.00000 0.00002 -0.00001 0.00046 0.00012 -0.00025 -0.00019 -0.00022 0.00008 0.00005 -0.00014 0.00013 0.00015 0.00010 0.00006 -0.00020 -0.00103 -0.00098 -0.00109 -0.00103 -0.00089 -0.00035 -0.00083 -0.00030 -0.00106 -0.00102 -0.00099 -0.00096 -0.00006 -0.00011 -0.00012 -0.00017 0.00017 0.00009 0.00022 0.00015 0.00009 -0.00005 0.00006 -0.00009 -0.00017 -0.00023 -0.00002 -0.00008 -0.00009 -0.00006 -0.00003 0.00000 -0.00013 -0.00018 -0.00004 -0.00009 -0.00134 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-0.00035 0.00049 -0.00004 0.00003 0.00028 -0.00055 -0.00096 -0.00103 -0.00111 -0.00118 -0.00115 -0.00050 -0.00100 -0.00035 -0.00089 -0.00073 -0.00081 -0.00065 0.00010 0.00016 0.00002 0.00008 -0.00002 -0.00008 0.00005 -0.00001 0.00017 0.00013 0.00001 -0.00003 -0.00024 -0.00017 -0.00020 -0.00014 -0.00006 0.00006 -0.00011 0.00000 -0.00009 -0.00010 -0.00002 -0.00004 -0.00180 -0.00183 -0.00167 -0.00104 -0.00106 -0.00091 -0.00026 -0.00037 0.00002 -0.00010 0.00030 0.00032 0.00005 0.00006 0.00373 0.00349 0.00371 0.00309 0.00285 0.00306 2.64379 2.77051 2.36665 2.61115 2.57756 2.57339 2.59272 2.66872 2.68172 1.93346 2.80820 2.68123 2.69401 2.67529 2.68620 2.06744 2.66420 2.07012 2.64787 2.06633 2.85030 2.68090 2.68235 2.06724 2.06754 2.09152 2.08189 2.07957 2.89870 2.09088 2.07712 2.08989 2.09233 2.09241 2.07785 2.05595 2.05592 2.02626 2.27320 2.00019 2.00928 2.14208 2.08232 2.05878 2.03712 2.09388 2.15216 2.05864 2.12193 2.10258 2.12173 2.10410 2.05736 2.11592 2.05520 2.11206 2.08504 2.13459 2.06344 2.19695 2.05180 2.03418 2.17588 2.01511 2.09219 2.08405 2.08471 2.11442 2.09369 2.11987 2.06963 1.91863 1.92781 1.92128 1.87752 1.88355 1.93404 2.18265 2.14847 1.95204 1.94493 1.89395 1.93993 1.89669 1.88829 1.89917 1.94178 1.94208 1.83398 1.91451 1.91506 1.91492 0.00544 -3.13633 1.06539 -1.07522 3.13669 -3.14081 0.00774 0.00640 3.12317 3.13249 0.00760 -0.01402 -3.13101 0.19655 -2.96106 -2.98180 0.14377 0.05289 -3.09567 -3.05178 0.08284 3.13131 -0.01749 -0.01097 3.12341 3.13892 -0.00344 -0.00199 3.13884 -3.13961 0.00116 0.00132 -3.14110 -0.01312 3.11966 3.13590 -0.01450 0.00523 -3.11985 -3.12765 0.03045 0.00077 -3.14110 -3.14008 0.00124 0.00055 3.14094 -3.14019 0.00019 -1.47894 0.59026 2.73164 1.64016 -2.57382 -0.43244 -3.14062 0.00126 0.00116 -3.14015 3.13995 -0.00047 -0.00181 3.14096 2.09580 0.00808 -2.07966 -1.03898 -3.12670 1.06874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000020 0.006627 0.001085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.027863e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 12 13 13 14 15 16 16 16 17 18 18 18 19 19 19 13 19 17 7 12 11 12 11 17 25 7 9 10 8 11 20 14 21 15 22 16 14 15 23 24 26 27 28 18 29 30 31 32 33 34 1.3989 1.4661 1.2523 1.3818 1.3639 1.3617 1.3722 1.4123 1.4192 1.0231 1.486 1.4188 1.4256 1.4157 1.4215 1.0941 1.4099 1.0955 1.4012 1.0935 1.5083 1.4187 1.4195 1.0939 1.0941 1.1068 1.1017 1.1005 1.5339 1.1065 1.0992 1.1059 1.1072 1.1073 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 7 11 11 11 17 7 7 9 3 3 6 7 7 11 6 6 14 6 6 15 4 4 5 3 3 4 1 1 14 9 9 13 10 10 13 12 12 12 26 26 27 2 2 5 17 17 17 29 29 30 1 1 1 32 32 33 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 12 12 17 25 25 9 10 10 6 8 8 11 20 20 14 21 21 15 22 22 5 8 8 4 16 16 14 15 15 13 23 23 13 24 24 26 27 28 27 28 28 5 18 18 29 30 31 30 31 31 32 33 34 33 34 34 117.8061 117.8013 116.0911 130.234 114.605 115.1315 122.735 119.3048 117.9601 116.7124 119.9682 123.318 117.9503 121.5885 120.4592 121.5641 120.5602 117.8757 121.2347 117.7483 121.017 119.4637 122.3071 118.2226 125.875 117.5663 116.5436 124.674 115.4584 119.8677 119.4115 119.442 121.1465 119.9618 121.4607 118.5775 109.9397 110.4597 110.0809 107.5678 107.9205 110.803 125.0499 123.1128 111.8358 111.4256 108.5232 111.1634 108.6621 108.1903 108.8135 111.2563 111.2715 105.0782 109.6963 109.7238 109.7168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 13 13 13 12 12 7 7 12 12 11 11 17 17 25 25 11 11 25 25 9 9 10 10 7 7 10 10 7 7 9 9 3 3 6 6 7 7 20 20 6 6 21 21 6 6 22 22 3 3 3 4 4 4 1 1 15 15 1 1 14 14 2 2 2 5 5 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 13 13 19 19 19 7 7 12 12 11 11 12 12 11 11 11 11 17 17 17 17 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 18 14 15 32 33 34 6 8 4 16 5 8 3 16 4 8 4 8 2 18 2 18 3 8 3 8 14 21 14 21 15 22 15 22 11 20 11 20 4 5 4 5 13 23 13 23 13 24 13 24 26 27 28 26 27 28 9 23 9 23 10 24 10 24 29 30 31 29 30 0.2736 -179.7213 61.0596 -61.5913 179.7344 -179.9697 0.4373 0.387 178.9163 179.481 0.4341 -0.8195 -179.3621 11.3165 -169.5977 -170.781 8.3048 3.0966 -177.3403 -174.7969 4.7662 179.462 -0.96 -0.5821 178.9959 179.8411 -0.206 -0.1154 179.8376 -179.8852 0.071 0.0727 -179.9711 -0.7616 178.7359 179.6735 -0.829 0.3137 -178.7445 -179.1897 1.7522 0.0477 -179.9751 -179.9065 0.0707 0.0367 179.968 -179.9181 0.0132 -84.6339 33.9241 156.6071 94.034 -147.4081 -24.725 -179.9297 0.0934 0.0649 -179.912 179.8885 -0.0448 -0.1066 179.9601 119.8666 0.2629 -119.3682 -59.7065 -179.3102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.1686999999999 AuxInfo=1/0/N:16,18,19,9,10,14,15,8,12,17,6,13,7,11,3,4,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:34OO1N2N2NC3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s7;s6;s6;s4s5s8;s3s4;s1;s9s13;s10s13;s12;s2s5;s17;s1;s8;s9;s10;s14;s15;s5;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.746328 0.000000 6.339516 5.181341 0.000000 8.411353 2.834087 2.425373 0.000000 8.894109 2.325664 4.186705 2.399072 0.000000 4.152859 6.654588 2.426757 4.263409 4.960285 0.000000 5.627245 5.243015 1.369764 2.789012 3.710333 1.475365 0.000000 6.507924 4.305991 2.417169 2.431331 2.441389 2.519760 1.406519 0.000000 3.702936 7.162172 3.651239 5.146188 5.317645 1.402803 2.500444 3.011591 0.000000 3.601455 7.716132 2.880866 5.090918 6.125795 1.413325 2.500318 3.734986 2.432767 0.000000 7.877668 2.949182 2.771208 1.367383 1.415623 3.790315 2.414524 1.415756 4.393155 4.873760 0.000000 7.696725 4.119847 1.370589 1.371462 3.637258 3.684219 2.348814 2.738747 4.797535 4.227206 2.337383 0.000000 1.373389 9.375741 5.030415 7.047927 7.548998 2.785467 4.260821 5.147581 2.404040 2.408697 6.509778 6.373629 0.000000 2.467756 8.555320 4.813925 6.508013 6.673079 2.435783 3.786633 4.383595 1.396690 2.817177 5.778489 6.056974 1.401483 0.000000 2.318271 9.019341 4.243942 6.454007 7.329738 2.432328 3.776588 4.903922 2.810278 1.387005 6.145399 5.601935 1.412093 2.458057 0.000000 8.645740 4.735443 2.454899 2.445774 4.844644 4.879851 3.707526 4.228342 6.077100 5.128170 3.692971 1.489639 7.391042 7.247375 6.455439 0.000000 10.277820 1.202145 5.172945 2.952266 1.436406 6.280690 4.948455 3.789907 6.670272 7.413435 2.544663 4.316759 8.922924 8.040128 8.662891 5.219916 0.000000 11.207670 2.402300 6.530346 4.383230 2.438167 7.377184 6.147809 4.859762 7.618057 8.546678 3.798444 5.747743 9.887835 8.930142 9.732213 6.665903 1.505628 0.000000 1.448813 11.429389 7.393160 9.307136 9.511515 5.079995 6.532394 7.226374 4.268312 4.824407 8.628902 8.719116 2.420618 2.874366 3.663411 9.762848 10.894858 11.722603 0.000000 6.305214 4.832638 3.396162 3.413364 2.691780 2.758090 2.169021 1.082393 2.772407 4.060470 2.187359 3.821078 5.000536 4.053205 5.022435 5.310630 4.105300 4.906484 6.848660 0.000000 4.605888 6.623649 3.967555 4.983504 4.762872 2.165651 2.719132 2.743479 1.091494 3.424137 4.049316 4.898097 3.392795 2.150211 3.901675 6.267893 6.075145 6.935795 4.934504 2.273619 0.000000 4.472447 7.634135 2.588721 4.864126 6.240275 2.170824 2.704412 4.011830 3.421095 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1.099545 8.054741 6.032805 6.607355 3.685603 4.486998 10.333173 10.983594 10.442390 11.698387 12.508222 13.867150 12.715808 1.804619 1.804577 0.000000 0.8447262 0.1459965 0.1249493 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= 210 210 210 211 211 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 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= 10440 NPrTT= 53745 LenC2= 8701 LenP2D= 27860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.67D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -855.725511786250 -855.688583762365 0.036928023885 -855.958587400510 -0.270003638145 -855.958954797023 -0.000367396513 -856.060535206874 -0.101580409852 -856.083039094820 -0.022503887945 -856.083739755489 -0.000700660669 -856.083968759384 -0.000229003896 -856.083986399502 -0.000017640117 -856.083992337036 -0.000005937534 -856.083991682357 0.000000654679 -856.083992713197 -0.000001030839 -856.083992780759 -0.000000067563 -856.083992800449 -0.000000019690 -856.083992802821 -0.000000002372 -856.083992802843 -0.000000000022 -856.083992802870 -0.000000000027 -856.083992803 17 8.526735584853e+02 -4.599190007509e+03 1.588950328686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15655285e+00 2.32546928e+00 -4.72048905e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011354278 -0.002911693 -0.002399216 -0.032937620 -0.056086695 0.037752972 -0.002812470 -0.010979313 0.000081391 -0.002076051 0.000693456 -0.000197684 0.000206255 -0.008027075 -0.000620967 -0.009656531 -0.002505437 0.000353366 0.000709640 -0.002434208 -0.001374448 -0.004967309 -0.001172751 0.002476396 -0.005002126 0.006009006 0.000178019 -0.005209874 -0.010149233 -0.003297047 -0.002388219 -0.001445504 0.000485133 0.005611842 0.017023955 -0.000453164 0.002355589 -0.009937582 -0.005820631 0.002431553 0.003849688 0.001782095 -0.002707316 0.000036284 0.000795222 -0.006412046 -0.011652412 0.004791308 0.040385429 0.048857182 -0.032085085 -0.017172481 0.008315955 -0.003997425 0.009292650 -0.008768194 -0.005292234 0.001827018 0.007952209 -0.001247256 -0.001653472 0.001499248 0.001858123 -0.001836204 0.001050780 0.001049703 0.002914321 0.005244890 0.002856802 0.003337006 -0.001184115 -0.001193684 -0.002460362 0.000314583 -0.000000078 0.000636132 -0.001124220 -0.003225701 0.002812307 0.001277966 -0.000784591 0.000861191 0.003285280 -0.001589621 0.004406377 0.004199843 0.002335328 0.002035411 -0.001765512 0.001279143 0.003323817 0.000257626 -0.004481313 0.000168034 0.004278304 0.007983381 -0.000706807 0.009133730 -0.001168079 0.003330041 0.006863959 0.003169842 0.056086695 0.011358089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -856.094561766302 -856.094624973355 -0.000063207052 -856.094683612692 -0.000058639337 -856.094682777591 0.000000835100 -856.094684026949 -0.000001249357 -856.094684046450 -0.000000019501 -856.094684071885 -0.000000025434 -856.094684072882 -0.000000000997 -856.094684073320 -0.000000000438 -856.094684073345 -0.000000000025 -856.094684073365 -0.000000000020 -856.094684073 11 8.520360497812e+02 -4.575091102591e+03 1.577174898708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803761 -18.744149 -14.050980 -13.995501 -13.994257 -10.016234 -9.997176 -9.975646 -9.971517 -9.962551 -9.960001 -9.923077 -9.921351 -9.919898 -9.917738 -9.910622 -9.908967 -9.908066 -9.880566 -0.979517 -0.959413 -0.912698 -0.868666 -0.810911 -0.782989 -0.738048 -0.699248 -0.687722 -0.681067 -0.654063 -0.647002 -0.602513 -0.580952 -0.557358 -0.548550 -0.525019 -0.495234 -0.484728 -0.465637 -0.442250 -0.431873 -0.428190 -0.422382 -0.419049 -0.413962 -0.399679 -0.396154 -0.385628 -0.379971 -0.370154 -0.357793 -0.356407 -0.351637 -0.350611 -0.339959 -0.330816 -0.330281 -0.319237 -0.305938 -0.288331 -0.281317 -0.256101 -0.240788 -0.235980 -0.222348 -0.213918 -0.198206 -0.185704 -0.084617 -0.067470 -0.042545 -0.026240 -0.000646 0.033861 0.035891 0.069974 0.073788 0.081699 0.092323 0.105307 0.117458 0.120293 0.123109 0.132127 0.140169 0.149163 0.155425 0.158069 0.159848 0.165696 0.171610 0.175479 0.178467 0.182435 0.190571 0.199114 0.203426 0.209207 0.220605 0.222682 0.232123 0.240086 0.241390 0.252118 0.255544 0.260376 0.271854 0.273346 0.280833 0.282933 0.286696 0.291027 0.301825 0.306522 0.308776 0.313063 0.317592 0.327608 0.335006 0.345447 0.353908 0.355421 0.366112 0.372724 0.377762 0.384113 0.389034 0.397566 0.398603 0.405364 0.411695 0.414608 0.421625 0.423543 0.432443 0.455071 0.470191 0.485640 0.486424 0.509330 0.511628 0.524371 0.538770 0.554660 0.561980 0.575942 0.579564 0.603355 0.607223 0.630283 0.638268 0.653082 0.662431 0.686366 0.695628 0.704541 0.718968 0.729762 0.757239 0.772443 0.779546 0.783516 0.816219 0.821335 0.846114 0.862860 0.877751 0.897548 0.904142 0.919635 0.935120 0.960578 0.973321 0.986390 0.988964 1.015206 1.019868 1.035460 1.036391 1.047594 1.050883 1.062342 1.082182 1.101192 1.119517 1.125472 1.142770 1.185147 1.208419 1.221065 1.244328 1.280085 1.291812 1.332826 1.359218 1.404112 1.440867 1.484615 1.522905 1.652675 1.775606 22.290820 22.400834 22.453347 22.465910 22.502718 22.521893 22.566365 22.594785 22.601206 22.642516 22.691386 22.720843 22.734461 22.786073 31.469716 31.540470 31.563931 41.535076 41.546477 29.116389 29.117031 22.044529 22.044652 22.044931 15.959166 15.956143 15.956919 15.956611 15.954722 15.958279 15.952449 15.954112 15.953719 15.954177 15.954895 15.953938 15.954295 15.954963 2.544017 2.467543 1.890441 2.048523 1.986715 1.640840 1.689501 1.674561 1.616930 1.549385 1.513696 1.643175 1.749304 1.557978 1.517169 1.678481 1.632412 1.301939 1.609907 1.624451 1.507728 1.398362 1.433194 1.166105 1.317011 1.318903 1.289867 1.041383 1.292926 1.301132 1.335598 1.111382 1.413445 1.077240 2.130678 1.419444 1.347208 1.325778 1.544159 1.548943 2.014640 1.580008 1.537355 1.944713 1.152402 1.775829 2.168011 1.666612 2.179079 1.733869 1.654287 1.486218 1.957714 1.925725 1.615927 1.518306 1.882504 1.360330 1.175899 1.345746 1.223427 1.261540 1.879163 1.527378 1.420022 1.455942 1.379622 1.009856 1.481844 1.191378 1.514671 1.237722 1.502253 1.507720 1.589013 1.384214 1.587602 1.197627 1.567999 1.766514 1.107217 1.526012 1.547850 1.287433 1.260420 1.675058 1.284205 1.325736 1.375959 1.714471 1.294069 1.867996 1.878449 1.594902 1.905506 1.483581 1.690352 1.403198 2.007089 1.742343 1.433560 1.442848 1.578533 2.155416 2.218697 1.639011 2.314020 1.747603 1.980572 2.322974 1.556806 1.554548 2.434462 1.865617 2.370030 2.367094 1.742931 1.560519 2.531955 1.585480 3.087270 1.711563 2.746218 2.856842 2.402446 2.152627 2.273683 2.938830 2.658412 2.784311 2.254724 2.401486 2.146267 2.409713 2.427774 2.323050 2.265250 2.387069 2.346572 2.462797 2.726906 2.641930 2.319126 2.779488 2.788276 2.738000 2.848465 2.634055 2.770905 2.767004 2.846172 2.687628 2.747627 2.867391 2.798422 2.794209 2.815953 2.792717 2.647078 2.519919 2.725120 2.849519 2.657434 2.662140 2.642335 2.730348 2.948376 2.776734 2.835572 2.704312 2.701558 2.746725 2.712962 2.702925 2.781871 3.667061 3.148837 3.978493 3.216537 3.821429 5.080139 5.364087 57.409141 57.405481 57.406626 57.409421 57.391048 57.409467 57.406758 57.399161 57.387641 57.386667 57.400132 57.397361 57.393001 57.380925 80.073090 80.072606 80.069654 105.846860 105.841701 8.520360497812D+02 PT2957.100S 2018-02-23T19:55:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.252288 -0.142435 -0.068230 -0.000476 -0.452897 0.361254 0.143420 -0.487367 -0.381661 -0.357646 0.248633 -0.019110 0.331226 -0.390330 -0.371057 -0.766161 0.222042 -0.819421 -0.539934 0.237352 0.236358 0.270441 0.246681 0.259525 0.311433 0.237526 0.242070 0.255354 0.239889 0.265575 0.244691 0.225328 0.223421 0.246794 0.00000 -10.01623 -9.99718 -9.97565 -9.97152 -9.96255 -9.96000 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86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13233 0.85935 0.94637 0.90032 1.02478 1.09944 1.30420 0.23328 0.28016 0.47668 1.13255 0.85913 0.98142 0.85292 1.23786 1.14328 0.98697 0.36095 0.27227 0.35558 1.15974 0.83028 0.88445 0.75729 1.02664 1.04291 0.86394 0.07295 0.14475 0.29640 1.15975 0.83025 0.89108 0.74519 1.14530 0.92219 0.86453 0.22829 -0.08853 0.28506 1.15918 0.83108 0.82647 0.74487 0.97499 0.97686 1.16256 0.10397 0.15928 0.48428 1.17432 0.81384 0.75005 0.46712 0.89600 0.91841 0.80166 -0.10199 -0.28848 0.22407 1.17444 0.81383 0.77189 0.38002 0.93610 0.87728 0.74191 -0.09532 0.01762 0.21135 1.17424 0.81403 0.73911 0.55208 0.90216 0.93281 0.82240 0.04695 0.21122 0.27139 1.17437 0.81395 0.74916 0.57451 0.92396 0.93158 0.75558 0.09025 0.10198 0.24365 1.17440 0.81397 0.75514 0.56117 0.92086 0.95756 0.72739 0.03605 0.18259 0.22111 1.17440 0.81406 0.77576 0.24939 0.90080 0.86635 0.78297 0.08167 -0.07264 0.18756 1.17451 0.81410 0.78563 0.35521 0.85839 0.92589 0.73091 0.20379 -0.02210 0.21067 1.17449 0.81399 0.77861 0.32143 0.76101 0.96406 0.79633 -0.02333 -0.10769 0.19839 1.17430 0.81407 0.74338 0.54016 0.91342 0.92233 0.80418 0.04382 0.13640 0.28666 1.17434 0.81406 0.74784 0.56058 0.93549 0.91309 0.78077 0.08299 0.10198 0.24894 1.17418 0.81429 0.72760 0.70544 0.94618 0.86666 0.92780 0.21862 0.15647 0.21423 1.17460 0.81420 0.79510 0.24685 0.82747 0.90285 0.73038 0.10151 0.04125 0.15601 1.17419 0.81429 0.72500 0.72591 0.93798 0.87543 0.92380 0.25396 0.17030 0.20346 1.17435 0.81432 0.74865 0.68820 0.92073 0.74944 0.96518 0.20314 0.08720 0.18574 0.51491 0.27628 0.51920 0.27093 0.50923 0.19996 0.51565 0.24432 0.51118 0.23561 0.49821 0.18830 0.50477 0.25786 0.50708 0.25681 0.50635 0.23912 0.50532 0.26153 0.50496 0.22424 0.50483 0.25610 0.51156 0.26540 0.51158 0.26566 0.51267 0.23844 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.256921 -0.182928 -0.079346 0.016888 -0.423558 0.345015 0.170896 -0.466397 -0.358998 -0.350239 0.239684 -0.037016 0.322707 -0.378739 -0.360096 -0.751459 0.209800 -0.804318 -0.536929 0.208811 0.209873 0.290812 0.240029 0.253218 0.313488 0.237367 0.236118 0.254523 0.233149 0.270805 0.239067 0.223042 0.222759 0.248892 0.00000 1.50661008e+00 2.56057908e+00 -2.04803446e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8294 6.5083 -0.5206 7.5693 -115.0517 -90.4844 -114.6392 -3.6532 4.0995 0.5811 -8.3266 16.2407 -7.9141 -3.6532 4.0995 0.5811 222.4504 4.0032 -17.3708 -13.3095 143.2948 -16.5702 -7.1787 -4.1215 -5.3006 2.9467 -8716.1316 -1631.4709 -147.7788 86.5879 62.5155 -19.7519 -20.7873 -63.4092 -23.8087 -1402.2830 -1531.1686 -315.0843 6.2940 -11.1769 1.6420 0 -856.0946841 5.098E-9 4.078E-5 -6.190634,12.0745729,-5.8839389,-2.7160334,3.0478628,0.4320603 C01 [X(C14H15N3O2)] 1.5066101 2.5605791 -0.2048034 @ 0.000022139 0.000035066 -0.000003148 -0.000080585 -0.000047219 -0.000042363 0.000031807 0.000038544 0.000048796 0.000044705 -0.000067233 0.000012563 -0.000164770 0.000019731 -0.000004280 0.000002141 0.000003320 -0.000005992 0.000023489 -0.000022714 0.000031497 -0.000074397 -0.000016135 -0.000019896 0.000012033 -0.000031106 -0.000001193 0.000015520 0.000009978 -0.000002152 0.000099181 0.000016682 0.000040964 -0.000104475 0.000022064 -0.000131358 -0.000085977 0.000000204 0.000011921 0.000008894 0.000020644 -0.000010290 0.000045552 0.000003045 -0.000002115 0.000034438 -0.000000941 0.000044769 0.000196578 0.000073717 0.000041927 0.000014180 -0.000015846 0.000037514 -0.000024082 0.000007106 -0.000005325 -0.000004496 -0.000011057 -0.000014743 0.000017967 0.000002101 0.000004656 0.000000740 0.000004941 0.000000108 0.000001547 -0.000012785 -0.000001640 -0.000014636 0.000009384 0.000007438 0.000021970 -0.000009026 -0.000008055 -0.000009256 0.000020796 0.000009821 -0.000002969 -0.000001079 0.000003912 -0.000002898 -0.000017212 0.000012754 -0.000003414 0.000003142 -0.000038316 -0.000006799 -0.000016824 -0.000003215 -0.000026784 -0.000007602 -0.000010613 0.000001999 -0.000008705 -0.000012256 0.000005444 -0.000009999 0.000011128 0.000005214 0.000005018 -0.000002821 242.1686999999999 AuxInfo=1/0/N:16,18,19,9,10,14,15,8,12,17,6,13,7,11,3,4,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:34OO1N2N2NC3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s7;s6;s6;s4s5s8;s3s4;s1;s9s13;s10s13;s12;s2s5;s17;s1;s8;s9;s10;s14;s15;s5;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000256715 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:16,18,19,9,10,14,15,8,12,17,6,13,7,11,3,4,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:34OO1N2N2NC3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s7;s6;s6;s4s5s8;s3s4;s1;s9s13;s10s13;s12;s2s5;s17;s1;s8;s9;s10;s14;s15;s5;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31108.inp" -scrdir="/scratch/" chk=000256715-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 000256715 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000044 0.107081 0.029656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.170399e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.7854376000 220 516 220 68 68 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 0 242.1686999999999 AuxInfo=1/0/N:16,18,19,9,10,14,15,8,12,17,6,13,7,11,3,4,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:34OO1N2N2NC3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s7;s6;s6;s4s5s8;s3s4;s1;s9s13;s10s13;s12;s2s5;s17;s1;s8;s9;s10;s14;s15;s5;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.049117 0.000000 6.422505 5.328803 0.000000 8.534425 2.924767 2.436456 0.000000 9.041736 2.371416 4.184894 2.395965 0.000000 4.245128 6.844658 2.442022 4.298959 4.984917 0.000000 5.729328 5.407983 1.381781 2.814622 3.715154 1.485991 0.000000 6.656090 4.434424 2.422336 2.438074 2.431867 2.554082 1.415671 0.000000 3.756083 7.453013 3.762442 5.241840 5.328385 1.418823 2.549791 3.030918 0.000000 3.679313 7.866074 2.804947 5.108949 6.216274 1.425632 2.512847 3.828272 2.437666 0.000000 8.021807 3.051558 2.772846 1.361732 1.412260 3.825799 2.431325 1.421530 4.448442 4.941047 0.000000 7.775950 4.238495 1.363865 1.372153 3.624337 3.692451 2.351040 2.725140 4.897037 4.168579 2.319622 0.000000 1.398940 9.653324 5.086738 7.144371 7.665037 2.849374 4.334927 5.266628 2.442320 2.442318 6.624950 6.427181 0.000000 2.495582 8.860258 4.909899 6.607568 6.721262 2.468798 3.843509 4.440472 1.409868 2.825834 5.856811 6.146125 1.418700 0.000000 2.383109 9.204222 4.205680 6.492488 7.441678 2.463198 3.809358 5.014168 2.817965 1.401171 6.233098 5.569002 1.419498 2.456312 0.000000 8.709656 4.835961 2.457420 2.450991 4.846861 4.896840 3.724747 4.233314 6.211197 5.030404 3.689523 1.508265 7.433337 7.361458 6.379489 0.000000 10.436186 1.252260 5.226010 3.008795 1.419215 6.332111 4.989922 3.797277 6.735246 7.501360 2.568627 4.374410 9.054239 8.129694 8.771127 5.300882 0.000000 11.286994 2.453506 6.587945 4.491518 2.446722 7.370608 6.155390 4.826402 7.532026 8.644789 3.831175 5.844870 9.941793 8.872561 9.833777 6.820110 1.533905 0.000000 1.466138 11.748578 7.501505 9.427431 9.605701 5.155258 6.620600 7.329802 4.301727 4.894412 8.742364 8.820540 2.453596 2.892905 3.728422 9.878060 11.013960 11.701443 0.000000 6.503125 4.931677 3.421836 3.419906 2.661306 2.822085 2.196282 1.094050 2.747992 4.232195 2.189626 3.818924 5.167596 4.102663 5.214569 5.327101 4.065249 4.784468 6.967531 0.000000 4.640594 6.990142 4.156627 5.133066 4.735315 2.189435 2.796234 2.724596 1.095466 3.441369 4.109994 5.080419 3.422918 2.152212 3.913168 6.510581 6.138407 6.764875 4.936783 2.075328 0.000000 4.558676 7.701886 2.396597 4.831008 6.330144 2.163256 2.682208 4.096509 3.419401 1.093462 4.961105 3.685592 3.441420 3.919065 2.176678 4.270245 7.507269 8.775968 5.865571 4.733552 4.336306 0.000000 2.788625 9.431346 5.881648 7.387119 7.194937 3.451082 4.716266 5.082083 2.168098 3.919665 6.499151 7.059007 2.194279 1.093939 3.455507 8.338832 8.597112 9.178382 2.591552 4.534306 2.459826 5.012772 0.000000 2.562094 10.032427 4.850492 7.238137 8.387184 3.461815 4.693691 5.979302 3.911849 2.181868 7.122868 6.186655 2.167453 3.438017 1.094102 6.790784 9.681770 10.805179 4.025441 6.259959 5.006865 2.535652 4.349563 0.000000 8.820972 3.228021 4.693730 3.276986 1.023134 4.999556 3.940801 2.535917 5.065521 6.339844 2.060219 4.375988 7.484427 6.402638 7.451310 5.704605 2.072279 2.476649 9.238867 2.324386 4.303880 6.621199 6.735450 8.459276 0.000000 8.957491 5.305527 2.940012 3.002252 5.308677 5.274341 4.180004 4.718876 6.586598 5.327708 4.197236 2.153704 7.714142 7.694843 6.631465 1.106792 5.751052 7.219714 10.146938 5.793122 6.913323 4.535527 8.678103 6.986633 6.135950 0.000000 8.399269 5.754732 2.613307 3.315137 5.674942 4.907370 3.968003 4.738336 6.288207 4.767691 4.431768 2.156454 7.199735 7.309585 6.031984 1.101709 6.206948 7.732533 9.647489 5.813270 6.737426 3.873818 8.337262 6.304369 6.484758 1.781809 0.000000 9.681444 4.294709 3.340726 2.552780 4.827676 5.761845 4.479869 4.726982 7.013245 6.010497 3.896506 2.150732 8.383230 8.226054 7.373871 1.100461 4.989338 6.509521 10.813993 5.794464 7.200830 5.289657 9.165629 7.811956 5.781234 1.784808 1.812720 0.000000 11.096351 3.180073 6.855798 4.964293 2.740151 7.357645 6.263517 4.886427 7.362161 8.685128 4.111890 6.261452 9.788291 8.646960 9.798696 7.352304 2.194778 1.106455 11.411434 4.654819 6.517513 8.917441 8.859705 10.804573 2.486158 7.857556 8.177300 7.089913 0.000000 12.329351 2.567210 7.376762 5.126831 3.373491 8.349957 7.075534 5.796537 8.579789 9.582589 4.683829 6.498154 10.973625 9.932912 10.809207 7.302967 2.152284 1.099179 12.772829 5.834803 7.837915 9.641520 10.259161 11.755775 3.549174 7.692096 8.235723 6.843910 1.791862 0.000000 11.259746 3.174105 6.813586 4.838771 2.746082 7.448045 6.302778 4.964475 7.525320 8.745773 4.094632 6.151098 9.936909 8.831557 9.891944 7.171588 2.191075 1.105922 11.620603 4.831986 6.719499 8.929439 9.085969 10.879529 2.554753 7.431020 8.131229 6.967459 1.792008 1.793124 0.000000 2.133664 11.548403 7.583237 9.379240 9.400393 5.204735 6.616546 7.204197 4.225771 5.123005 8.616423 8.862750 2.776913 2.878775 4.096057 9.988871 10.785379 11.414087 1.107212 6.755578 4.727740 6.130740 2.387550 4.521352 8.991420 10.365966 9.767307 10.859118 11.029898 12.477901 11.395865 0.000000 2.133885 11.631212 7.590508 9.388251 9.411172 5.212632 6.625971 7.218727 4.231792 5.130370 8.629015 8.871005 2.780907 2.882742 4.101499 9.990812 10.827674 11.429093 1.107255 6.777555 4.732503 6.138725 2.387678 4.525909 8.974793 10.183751 9.871143 10.930752 11.164095 12.516923 11.248330 1.810613 0.000000 2.048728 12.804948 8.413372 10.426301 10.684901 6.132111 7.612171 8.384959 5.366447 5.712666 9.790534 9.753358 3.326955 3.964089 4.431418 10.738965 12.092488 12.797402 1.099545 8.054741 6.032806 6.607355 3.685603 4.486999 10.333173 10.983594 10.442390 11.698388 12.508223 13.867150 12.715808 1.804619 1.804577 0.000000 C14H15N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:16,18,19,9,10,14,15,8,12,17,6,13,7,11,3,4,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:34OO1N2N2NC3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s7;s6;s6;s4s5s8;s3s4;s1;s9s13;s10s13;s12;s2s5;s17;s1;s8;s9;s10;s14;s15;s5;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8447263 0.1459965 0.1249493 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= 10440 NPrTT= 53745 LenC2= 8701 LenP2D= 27860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.67D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -855.738276931020 -855.624425841757 0.113851089263 -855.945419272540 -0.320993430782 -855.992775209562 -0.047355937023 -856.086720071863 -0.093944862301 -856.093452558001 -0.006732486138 -856.094388845369 -0.000936287368 -856.094592056435 -0.000203211066 -856.094613914136 -0.000021857701 -856.094690105862 -0.000076191726 -856.094689513605 0.000000592257 -856.094690496008 -0.000000982403 -856.094690526877 -0.000000030869 -856.094690556630 -0.000000029752 -856.094690559029 -0.000000002399 -856.094690559182 -0.000000000153 -856.094690559179 0.000000000002 -856.094690559187 -0.000000000008 -856.094690559 18 8.520360285516e+02 -4.575090957956e+03 1.577174801245e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907207. 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= 24310 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= 1.03D-14 1.00D-09 XBig12= 8.61D+02 2.26D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.55D+02 3.10D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 9.02D-01 7.76D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.98D-04 2.28D-03. 79 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 6.28D-08 3.31D-05. 14 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 5.89D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.27D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.51D-15 Solved reduced A of dimension 503 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.059 -8.124 195.941 0.150 -1.394 86.596 587.568 -22.344 392.901 3.875 -6.953 135.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2153.800S 2018-02-23T20:04:55.000+01:00 -18.80376 -18.74415 -14.05098 -13.99550 -13.99426 -10.01624 -9.99718 -9.97565 -9.97152 -9.96255 -9.96000 -9.92308 -9.92135 -9.91990 -9.91774 -9.91062 -9.90897 -9.90807 -9.88057 -0.97952 -0.95941 -0.91270 -0.86867 -0.81091 -0.78299 -0.73805 -0.69925 -0.68772 -0.68107 -0.65406 -0.64700 -0.60251 -0.58095 -0.55736 -0.54855 -0.52502 -0.49523 -0.48473 -0.46564 -0.44225 -0.43187 -0.42819 -0.42238 -0.41905 -0.41396 -0.39968 -0.39616 -0.38563 -0.37997 -0.37015 -0.35779 -0.35641 -0.35164 -0.35061 -0.33996 -0.33082 -0.33028 -0.31924 -0.30594 -0.28833 -0.28132 -0.25610 -0.24079 -0.23598 -0.22235 -0.21392 -0.19821 -0.18570 -0.08462 -0.06747 -0.04254 -0.02624 -0.00065 0.03386 0.03589 0.06997 0.07379 0.08170 0.09232 0.10531 0.11745 0.12029 0.12311 0.13212 0.14017 0.14916 0.15542 0.15807 0.15985 0.16569 0.17161 0.17548 0.17846 0.18243 0.19057 0.19911 0.20341 0.20920 0.22059 0.22268 0.23212 0.24009 0.24137 0.25211 0.25554 0.26037 0.27185 0.27334 0.28083 0.28292 0.28670 0.29103 0.30183 0.30652 0.30877 0.31305 0.31757 0.32761 0.33500 0.34544 0.35390 0.35543 0.36611 0.37273 0.37776 0.38411 0.38903 0.39756 0.39860 0.40537 0.41170 0.41461 0.42163 0.42354 0.43244 0.45507 0.47018 0.48564 0.48643 0.50933 0.51164 0.52437 0.53876 0.55465 0.56198 0.57594 0.57956 0.60336 0.60722 0.63028 0.63827 0.65308 0.66244 0.68638 0.69563 0.70453 0.71897 0.72976 0.75723 0.77244 0.77955 0.78351 0.81622 0.82134 0.84611 0.86286 0.87775 0.89754 0.90414 0.91963 0.93511 0.96058 0.97332 0.98639 0.98897 1.01520 1.01986 1.03546 1.03639 1.04760 1.05088 1.06234 1.08218 1.10119 1.11952 1.12547 1.14277 1.18514 1.20842 1.22106 1.24432 1.28008 1.29181 1.33282 1.35921 1.40411 1.44085 1.48461 1.52290 1.65267 1.77561 22.29082 22.40083 22.45334 22.46591 22.50272 22.52189 22.56637 22.59479 22.60121 22.64252 22.69138 22.72084 22.73446 22.78607 31.46972 31.54047 31.56393 41.53508 41.54648 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.256922 -0.182914 -0.079295 0.016938 -0.423520 0.345033 0.170889 -0.466385 -0.359021 -0.350231 0.239599 -0.037070 0.322709 -0.378725 -0.360103 -0.751461 0.209764 -0.804315 -0.536920 0.208820 0.209875 0.290805 0.240021 0.253218 0.313490 0.237372 0.236120 0.254524 0.233150 0.270805 0.239067 0.223041 0.222755 0.248890 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C C C C C C C C -0.256922 -0.182914 -0.079295 0.016938 -0.110030 0.345033 0.170889 -0.257565 -0.149146 -0.059426 0.239599 -0.037070 0.322709 -0.138704 -0.106885 -0.023446 0.209764 -0.061294 0.157766 0.00000 1.51161983e+00 -2.54750791e+00 3.06011259e-01 3.37059283e+02 -8.12390429e+00 1.95940701e+02 1.49848642e-01 -1.39366109e+00 8.65964733e+01 -29.6930 -18.7016 -2.1311 -0.0007 -0.0006 0.0005 3.4887 9.8853 15.1012 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 -29.2983 -18.6420 14.8646 23.2332 47.4017 69.0058 77.6827 109.9426 132.8856 159.2359 176.9078 208.3192 220.4469 230.3962 230.6613 289.3832 334.5531 339.8326 351.0233 412.8575 459.5804 498.9929 504.5543 529.0009 562.2270 567.4224 580.0430 605.8956 628.0161 633.0856 672.9369 708.2325 744.3506 758.7669 763.2622 810.4489 825.6414 855.0292 878.0169 920.4565 933.2646 939.4243 953.6263 984.0701 985.2784 1000.5176 1002.8613 1030.0758 1049.2425 1054.5290 1095.4716 1111.4611 1114.9381 1154.5238 1183.6806 1192.8854 1217.7933 1237.8836 1253.7040 1301.6930 1326.6906 1349.0699 1372.6662 1380.1977 1391.4682 1409.3986 1429.1543 1434.9912 1439.5967 1453.7802 1463.0158 1463.9400 1467.2749 1468.8634 1471.5324 1501.7181 1544.9011 1554.3501 1578.2586 1622.3128 1669.8988 2962.8474 2985.2241 2993.9626 3052.1608 3071.0489 3084.3493 3128.7483 3132.8653 3133.2245 3136.9144 3148.0599 3157.6701 3164.0670 3177.2140 3525.2781 1.0210 1.0963 3.6782 6.8255 3.8342 4.6678 3.4781 4.3171 4.6681 3.5620 3.6295 4.0588 5.5872 3.0664 1.4604 3.1590 5.4611 6.2337 3.8099 2.9345 4.2193 4.5112 2.8398 4.5377 4.2789 3.5064 4.8049 3.0520 1.2988 6.6948 3.7363 5.9788 4.2066 2.7457 4.6539 1.4112 5.3636 1.5345 2.0291 5.3324 7.4461 1.4003 2.7964 2.1610 4.4397 2.6238 1.3415 1.6884 2.0791 2.2100 1.9907 1.2601 1.4157 1.3285 1.2911 3.1405 1.8768 2.7185 6.2498 1.3833 3.3249 3.9383 1.2312 1.6303 3.7279 2.7448 4.4721 1.2972 1.5951 1.1418 1.3578 1.1508 1.0501 1.0519 1.0790 2.7326 3.5431 4.0433 6.9923 6.3024 6.3511 1.0328 1.0383 1.0409 1.1041 1.0983 1.0912 1.0990 1.0892 1.1018 1.0980 1.0905 1.0883 1.0945 1.0969 1.0763 0.0005 0.0002 0.0005 0.0022 0.0051 0.0131 0.0124 0.0307 0.0486 0.0532 0.0669 0.1038 0.1600 0.0959 0.0458 0.1559 0.3601 0.4242 0.2766 0.2947 0.5251 0.6618 0.4259 0.7482 0.7969 0.6652 0.9525 0.6601 0.3018 1.5809 0.9969 1.7669 1.3732 0.9314 1.5974 0.5461 2.1542 0.6610 0.9217 2.6618 3.8211 0.7281 1.4983 1.2330 2.5393 1.5475 0.7949 1.0555 1.3486 1.4480 1.4075 0.9172 1.0369 1.0433 1.0658 2.6330 1.6399 2.4543 5.7877 1.3809 3.4480 4.2230 1.3668 1.8298 4.2527 3.2124 5.3817 1.5738 1.9477 1.4219 1.7123 1.4531 1.3319 1.3372 1.3766 3.6308 4.9824 5.7555 10.2619 9.7729 10.4346 5.3419 5.4516 5.4973 6.0598 6.1033 6.1164 6.3383 6.2987 6.3728 6.3656 6.3675 6.3932 6.4559 6.5237 7.8805 0.3679 0.8379 0.2977 5.5803 1.3846 1.1414 0.2330 5.4926 4.9078 2.0748 8.0004 1.1737 0.9563 1.4745 0.0656 0.4326 1.0380 6.3896 2.3901 0.1542 0.1962 2.2039 11.7907 37.3416 13.3162 6.6744 12.5425 3.7014 78.6682 2.1906 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