Gaussian 09 GINC-KIMIK2023 CBGUSER 000221290 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.12779999999998 0 1 AuxInfo=1/0/N:7,9,12,13,10,11,4,2,3,5,6,8,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.1/rA:27O1CCCC3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s2;s1s4s6;s3;s5;s6;s10;s11s12;s2;s3;s4;s4;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15334.inp" -scrdir="/scratch/" chk=000221290.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221290 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 8 3 4 7 14 5 9 15 8 16 17 6 10 8 11 18 19 20 21 22 23 12 24 13 25 13 26 27 1.2151 1.5516 1.5355 1.5319 1.1193 1.5136 1.534 1.1215 1.5119 1.1101 1.1105 1.4056 1.4049 1.4897 1.4055 1.096 1.0951 1.0975 1.0953 1.0966 1.0968 1.3957 1.0882 1.3941 1.0948 1.4004 1.0901 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 2 2 2 5 5 9 2 2 2 8 8 16 3 3 6 5 5 8 2 2 2 18 18 19 1 1 4 3 3 3 21 21 22 5 5 12 6 6 13 10 10 13 11 11 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 7 14 7 14 14 5 9 15 9 15 15 8 16 17 16 17 17 6 10 10 8 11 11 18 19 20 19 20 20 4 6 6 21 22 23 22 23 23 12 24 24 13 25 25 13 26 26 12 27 27 110.9107 110.6606 108.0851 111.0059 107.8984 108.1516 111.9241 111.3894 107.451 109.32 108.5923 108.0336 113.465 110.5151 110.2488 109.1999 108.1414 104.8911 121.433 119.316 119.2492 121.6501 119.9924 118.3563 111.4243 111.7147 111.7637 107.2991 107.0335 107.3393 120.6851 121.8752 117.429 111.4833 111.7604 111.2034 107.6799 107.4958 106.9841 120.3662 119.8932 119.7406 120.4217 118.8225 120.7558 120.3758 119.8303 119.7939 119.5945 120.2183 120.1873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 4 4 4 7 7 7 14 14 14 3 3 3 7 7 7 14 14 14 3 3 3 4 4 4 14 14 14 2 2 9 9 15 15 2 2 2 5 5 5 15 15 15 2 2 16 16 17 17 3 3 10 10 3 3 6 6 5 5 11 11 5 5 8 8 5 5 24 24 6 6 25 25 10 10 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 9 15 5 9 15 5 9 15 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 6 10 6 10 6 10 21 22 23 21 22 23 21 22 23 1 6 1 6 1 6 8 11 8 11 12 24 12 24 1 4 1 4 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 50.5768 -72.1521 169.7069 -73.078 164.1932 46.0521 168.6675 45.9386 -72.2024 -53.2329 -176.2725 68.2285 70.2238 -52.8158 -168.3148 -171.4369 65.5235 -49.9755 179.4877 -60.5059 59.7863 55.8877 175.8942 -63.8137 -62.2984 57.7081 178.0002 -25.3693 155.1216 98.5279 -80.9812 -143.8237 36.6671 -56.8322 63.7328 -176.7811 178.9565 -60.4785 59.0076 60.9577 -178.4772 -58.9912 -151.8946 29.271 -28.1346 153.031 85.4719 -93.3625 0.8563 -179.5334 -179.6342 -0.0239 179.4277 -0.4927 -0.0923 179.9874 178.6497 -2.5306 -0.9667 177.8529 0.1377 -179.845 179.7607 -0.222 0.0965 -179.9615 -179.983 -0.041 -0.134 179.922 179.8483 -0.0957 0.0171 179.9612 -179.925 0.0191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5460 LenP2D= 19233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.66D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00334 0.00580 0.00645 0.01155 0.01373 0.01700 0.02069 0.02074 0.02088 0.02113 0.02117 0.02136 0.02617 0.03434 0.03947 0.04506 0.04697 0.04772 0.05074 0.05440 0.05442 0.05524 0.05539 0.05626 0.06383 0.09377 0.09733 0.12315 0.14867 0.15492 0.15927 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16135 0.17368 0.19650 0.21974 0.22294 0.22663 0.24368 0.24935 0.26548 0.27961 0.28529 0.29223 0.29844 0.30963 0.31411 0.31673 0.31724 0.32588 0.32729 0.33984 0.34054 0.34123 0.34165 0.34222 0.34263 0.34430 0.34827 0.34970 0.35069 0.39942 0.41424 0.44134 0.45702 0.45815 0.48060 0.74422 RFO step: Lambda=-6.63087773D-08. 1 2 0.00045066 0.00000009 0.00000013 0.00000011 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.39531 2.94436 2.92933 2.92419 2.09619 2.88896 2.94039 2.09707 2.88683 2.08759 2.09772 2.69734 2.67688 2.83066 2.68643 2.08890 2.08968 2.08906 2.08984 2.08804 2.08751 2.66694 2.07338 2.65709 2.06988 2.67907 2.07112 2.06977 1.92527 1.95182 1.87605 1.94153 1.88213 1.88401 1.94702 1.95807 1.87958 1.92491 1.88232 1.86801 1.98181 1.94799 1.92055 1.88528 1.86617 1.85598 2.11929 2.09714 2.06646 2.11550 2.09817 2.06946 1.93440 1.93544 1.94897 1.88329 1.87889 1.88020 2.11235 2.12215 2.04848 1.92770 1.94913 1.93496 1.88893 1.88743 1.87346 2.11525 2.07981 2.08811 2.10564 2.05530 2.12224 2.09672 2.09219 2.09426 2.08407 2.10128 2.09782 0.91152 -1.25824 2.97380 -1.25902 2.85441 0.80327 2.95928 0.78952 -1.26163 -0.94850 -3.08452 1.14241 1.22794 -0.90808 -2.96434 -2.99249 1.15467 -0.90158 -3.11589 -1.02457 1.07254 1.00587 3.09719 -1.08888 -1.05575 1.03557 3.13269 -0.48109 2.68710 1.70718 -1.40781 -2.54173 0.62647 -0.99370 1.10932 -3.08551 3.10750 -1.07266 1.01570 1.06433 -3.11584 -1.02748 -2.64216 0.52113 -0.47182 2.69146 1.51947 -1.60043 0.04441 -3.10835 -3.12333 0.00710 3.10600 -0.04036 -0.00979 3.12703 3.10449 -0.05893 -0.02613 3.09364 0.00157 -3.13759 3.13230 -0.00687 0.00379 3.13977 -3.13301 0.00297 -0.00770 3.13917 3.13137 -0.00494 0.00507 3.14139 -3.13091 0.00542 0.00003 0.00002 0.00008 0.00000 -0.00004 0.00000 0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00007 0.00002 -0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00006 0.00000 0.00003 0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00005 -0.00001 0.00006 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00007 -0.00003 -0.00005 -0.00007 -0.00003 -0.00004 -0.00007 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00004 0.00013 0.00012 0.00013 0.00013 0.00012 0.00012 0.00014 0.00013 0.00014 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00004 0.00004 0.00005 0.00006 0.00001 0.00001 0.00002 0.00003 0.00004 0.00004 -0.00006 0.00013 -0.00007 0.00013 -0.00002 0.00017 0.00011 0.00002 0.00012 0.00004 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 -0.00018 0.00010 -0.00010 -0.00001 0.00002 -0.00009 -0.00007 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00005 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00007 0.00025 0.00000 -0.00013 -0.00003 0.00011 -0.00009 -0.00003 0.00005 -0.00005 0.00013 0.00005 -0.00005 0.00007 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00012 0.00000 0.00007 0.00002 0.00006 0.00005 0.00004 0.00008 0.00011 -0.00006 -0.00008 -0.00001 -0.00005 0.00015 0.00002 0.00004 -0.00018 0.00006 -0.00010 0.00000 -0.00001 -0.00011 -0.00004 0.00031 -0.00014 -0.00003 -0.00004 0.00007 0.00004 -0.00008 0.00004 0.00002 0.00009 0.00002 -0.00003 -0.00008 -0.00004 -0.00003 -0.00003 0.00006 0.00011 -0.00007 0.00002 0.00001 -0.00004 -0.00003 -0.00004 0.00004 0.00001 0.00005 0.00004 -0.00009 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 -0.00040 -0.00030 -0.00021 -0.00044 -0.00033 -0.00025 -0.00040 -0.00029 -0.00021 0.00027 0.00033 0.00058 0.00041 0.00047 0.00072 0.00030 0.00036 0.00061 0.00028 0.00032 0.00034 0.00015 0.00019 0.00022 0.00024 0.00028 0.00030 0.00024 0.00019 0.00024 0.00020 0.00006 0.00001 0.00054 0.00058 0.00051 0.00046 0.00050 0.00043 0.00054 0.00058 0.00051 0.00018 0.00011 0.00013 0.00006 0.00010 0.00003 0.00009 0.00003 0.00013 0.00007 -0.00009 -0.00006 -0.00013 -0.00011 -0.00037 -0.00030 -0.00031 -0.00024 0.00004 -0.00001 -0.00002 -0.00006 0.00007 -0.00009 0.00005 -0.00011 -0.00010 0.00002 -0.00005 0.00007 0.00004 -0.00007 0.00020 0.00009 0.00006 0.00007 0.00025 0.00000 -0.00012 -0.00004 0.00013 -0.00009 -0.00006 0.00004 -0.00005 0.00015 0.00004 -0.00014 0.00006 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00011 0.00000 0.00005 0.00002 0.00005 0.00005 0.00003 0.00007 0.00013 -0.00005 -0.00008 0.00000 -0.00008 0.00018 0.00003 0.00005 -0.00018 0.00006 -0.00014 -0.00004 0.00001 -0.00013 -0.00004 0.00031 -0.00010 -0.00003 -0.00002 0.00005 0.00001 -0.00008 0.00006 0.00001 0.00008 0.00002 -0.00002 -0.00006 -0.00003 -0.00008 -0.00005 0.00012 0.00008 -0.00006 -0.00001 0.00003 -0.00002 -0.00002 -0.00004 0.00004 0.00000 0.00005 0.00001 -0.00006 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00044 -0.00037 -0.00024 -0.00049 -0.00041 -0.00028 -0.00044 -0.00036 -0.00023 0.00027 0.00035 0.00055 0.00043 0.00051 0.00071 0.00029 0.00037 0.00057 0.00041 0.00044 0.00047 0.00028 0.00031 0.00034 0.00038 0.00041 0.00044 0.00023 0.00018 0.00027 0.00021 0.00003 -0.00002 0.00059 0.00063 0.00057 0.00047 0.00051 0.00045 0.00058 0.00062 0.00056 0.00011 0.00023 0.00006 0.00019 0.00008 0.00021 0.00020 0.00006 0.00026 0.00011 -0.00011 -0.00008 -0.00017 -0.00013 -0.00036 -0.00048 -0.00021 -0.00034 0.00003 0.00001 -0.00011 -0.00013 0.00009 -0.00007 0.00005 -0.00010 -0.00012 0.00000 -0.00010 0.00002 0.00006 -0.00006 0.00021 0.00009 2.39537 2.94443 2.92958 2.92419 2.09607 2.88892 2.94052 2.09698 2.88676 2.08762 2.09767 2.69749 2.67692 2.83053 2.68649 2.08897 2.08975 2.08913 2.08991 2.08810 2.08757 2.66705 2.07338 2.65714 2.06990 2.67912 2.07117 2.06980 1.92534 1.95195 1.87600 1.94144 1.88212 1.88393 1.94720 1.95810 1.87963 1.92473 1.88238 1.86787 1.98177 1.94800 1.92043 1.88524 1.86648 1.85589 2.11926 2.09711 2.06652 2.11551 2.09810 2.06953 1.93441 1.93552 1.94899 1.88327 1.87883 1.88017 2.11226 2.12211 2.04860 1.92778 1.94907 1.93495 1.88896 1.88740 1.87345 2.11521 2.07985 2.08811 2.10569 2.05531 2.12219 2.09673 2.09221 2.09422 2.08406 2.10128 2.09783 0.91107 -1.25861 2.97356 -1.25950 2.85401 0.80298 2.95884 0.78916 -1.26186 -0.94823 -3.08417 1.14296 1.22837 -0.90757 -2.96363 -2.99221 1.15504 -0.90102 -3.11548 -1.02413 1.07301 1.00615 3.09750 -1.08854 -1.05537 1.03598 3.13313 -0.48085 2.68728 1.70745 -1.40760 -2.54169 0.62645 -0.99312 1.10995 -3.08494 3.10797 -1.07215 1.01615 1.06490 -3.11522 -1.02692 -2.64205 0.52136 -0.47176 2.69165 1.51955 -1.60023 0.04461 -3.10829 -3.12308 0.00721 3.10589 -0.04044 -0.00995 3.12690 3.10413 -0.05941 -0.02634 3.09331 0.00160 -3.13758 3.13219 -0.00700 0.00387 3.13970 -3.13296 0.00287 -0.00781 3.13918 3.13128 -0.00492 0.00512 3.14133 -3.13070 0.00551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000015 0.002126 0.000451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.792547e-08 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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 8 3 4 7 14 5 9 15 8 16 17 6 10 8 11 18 19 20 21 22 23 12 24 13 25 13 26 27 1.2675 1.5581 1.5501 1.5474 1.1093 1.5288 1.556 1.1097 1.5276 1.1047 1.1101 1.4274 1.4165 1.4979 1.4216 1.1054 1.1058 1.1055 1.1059 1.1049 1.1047 1.4113 1.0972 1.4061 1.0953 1.4177 1.096 1.0953 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 7 2 2 2 5 5 9 2 2 2 8 8 16 3 3 6 5 5 8 2 2 2 18 18 19 1 1 4 3 3 3 21 21 22 5 5 12 6 6 13 10 10 13 11 11 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 7 14 7 14 14 5 9 15 9 15 15 8 16 17 16 17 17 6 10 10 8 11 11 18 19 20 19 20 20 4 6 6 21 22 23 22 23 23 12 24 24 13 25 25 13 26 26 12 27 27 110.3097 111.8313 107.4896 111.2413 107.8379 107.9457 111.5561 112.1893 107.692 110.2891 107.8491 107.0292 113.5492 111.6119 110.0397 108.0184 106.9236 106.3401 121.4262 120.1571 118.3997 121.209 120.2164 118.5716 110.833 110.8926 111.6678 107.9044 107.6526 107.7275 121.0285 121.5903 117.3692 110.4492 111.6771 110.865 108.2277 108.1416 107.3415 121.1949 119.1644 119.6401 120.6444 117.7599 121.5956 120.1332 119.8737 119.9923 119.4084 120.3944 120.1965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 4 4 7 7 7 14 14 14 3 3 3 7 7 7 14 14 14 3 3 3 4 4 4 14 14 14 2 2 9 9 15 15 2 2 2 5 5 5 15 15 15 2 2 16 16 17 17 3 3 10 10 3 3 6 6 5 5 11 11 5 5 8 8 5 5 24 24 6 6 25 25 10 10 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 9 15 5 9 15 5 9 15 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 6 10 6 10 6 10 21 22 23 21 22 23 21 22 23 1 6 1 6 1 6 8 11 8 11 12 24 12 24 1 4 1 4 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 52.226 -72.0918 170.3861 -72.1363 163.5459 46.0237 169.554 45.2361 -72.286 -54.345 -176.7297 65.4553 70.3557 -52.029 -169.844 -171.4573 66.158 -51.657 -178.5276 -58.7037 61.4521 57.632 177.4559 -62.3883 -60.4899 59.334 179.4898 -27.5644 153.9597 97.8143 -80.6617 -145.6301 35.8939 -56.9349 63.5591 -176.7865 178.0468 -61.4591 58.1953 60.9815 -178.5244 -58.87 -151.3846 29.8583 -27.0334 154.2096 87.0591 -91.6979 2.5442 -178.0952 -178.9538 0.4067 177.9609 -2.3126 -0.5607 179.1658 177.874 -3.3764 -1.4969 177.2528 0.0901 -179.7707 179.4673 -0.3935 0.217 179.8956 -179.5082 0.1704 -0.441 179.8614 179.4144 -0.2833 0.2903 179.9885 -179.3879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:7,9,12,13,10,11,4,2,3,5,6,8,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.1/rA:27O1CCCC3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s2;s1s4s6;s3;s5;s6;s10;s11s12;s2;s3;s4;s4;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.632966 0.000000 4.191648 1.551588 0.000000 2.374261 1.535496 2.542799 0.000000 3.632515 2.540079 1.513563 2.927778 0.000000 2.367954 2.894172 2.546630 2.565092 1.405551 0.000000 4.028674 1.531919 2.536040 2.528027 3.148866 3.398969 0.000000 1.215088 2.547983 2.976699 1.511859 2.528242 1.489658 3.137587 0.000000 4.879904 2.548867 1.534010 3.148407 2.486038 3.410829 3.881434 3.734876 0.000000 4.791669 3.808449 2.519315 4.332560 1.404910 2.424672 4.214273 3.804917 3.221601 0.000000 2.806402 4.279208 3.832588 3.845863 2.434319 1.405466 4.582410 2.486604 4.606488 2.794588 0.000000 5.015206 4.935273 3.808064 5.185003 2.429847 2.797313 5.208970 4.286398 4.461331 1.395678 2.415077 0.000000 4.199770 5.130221 4.327358 4.994456 2.814018 2.429596 5.367488 3.776427 5.038102 2.426014 1.394053 1.400362 0.000000 4.491731 1.119251 2.176773 2.160285 3.479249 3.945770 2.160511 3.483778 2.665091 4.661919 5.346601 5.886013 6.175841 0.000000 5.144711 2.169977 1.121479 3.486486 2.151971 3.377519 2.639675 3.944153 2.162420 2.662724 4.535155 4.026660 4.797010 2.564678 0.000000 2.548317 2.187397 3.511562 1.110069 3.943993 3.447829 2.729085 2.149841 4.148165 5.341993 4.605569 6.143284 5.842146 2.538473 4.327329 0.000000 2.858403 2.184311 2.860907 1.110484 3.354180 3.081651 3.484921 2.136441 2.883565 4.700532 4.310920 5.574207 5.419362 2.432575 3.891033 1.760398 0.000000 4.149710 2.185078 3.501422 2.760258 4.116548 4.118696 1.096002 3.501968 4.708234 5.253161 5.253454 6.175360 6.180393 2.523076 3.677744 2.499051 3.727886 0.000000 5.088504 2.187983 2.803792 3.490930 3.591889 4.161003 1.095061 4.139092 4.119413 4.404512 5.306056 5.493329 5.883669 2.496949 2.447243 3.735608 4.333470 1.764697 0.000000 3.660355 2.190462 2.799830 2.828550 2.849057 2.890175 1.097522 2.868636 4.280910 3.789025 3.850184 4.558308 4.588968 3.093503 2.944816 3.111216 3.877372 1.763661 1.766377 0.000000 5.589366 2.787439 2.187100 3.549541 3.453005 4.363442 4.106152 4.466096 1.095258 4.191215 5.630108 5.490252 6.105600 2.441020 2.515868 4.378194 3.198676 4.813776 4.199293 4.738918 0.000000 4.377031 2.846799 2.191570 2.872501 2.757485 3.263942 4.311663 3.367502 1.096598 3.642644 4.396503 4.676678 4.995544 3.019065 3.095077 3.871807 2.299448 5.010660 4.777334 4.648930 1.769642 0.000000 5.605542 3.509319 2.184731 4.134117 2.737418 3.832114 4.692023 4.475271 1.096751 2.976104 4.813370 4.159700 4.951198 3.687681 2.499578 5.178223 3.876830 5.614084 4.805067 4.961253 1.767687 1.762958 0.000000 5.753515 4.160795 2.714554 4.961203 2.163746 3.412605 4.559144 4.687895 3.230189 1.088189 3.882751 2.153812 3.409408 4.834540 2.471700 5.974592 5.268878 5.647602 4.503032 4.294711 4.044353 3.897225 2.747227 0.000000 2.475966 4.890520 4.702977 4.164783 3.418323 2.158116 5.136081 2.664103 5.442698 3.889248 1.094781 3.414323 2.168605 5.945539 5.478194 4.735296 4.616916 5.628421 5.974377 4.376474 6.430822 5.085148 5.741404 4.977433 0.000000 6.083581 5.900368 4.674911 6.247437 3.415977 3.887406 6.118404 5.376444 5.230150 2.156346 3.402526 1.090094 2.160167 6.804843 4.723789 7.214455 6.611562 7.114459 6.278240 5.463772 6.220533 5.520287 4.748826 2.477748 4.316235 0.000000 4.859543 6.184675 5.415240 5.960662 3.901936 3.416309 6.353384 4.643161 6.086840 3.411445 2.157213 2.162563 1.087919 7.242711 5.861641 6.750636 6.374128 7.118128 6.874633 5.505690 7.164083 5.992517 5.944267 4.306306 2.501447 2.489052 0.000000 1.1252780 0.7805715 0.5704845 -9.91046 -9.91005 -9.90778 -9.90764 -9.90698 -9.89707 -9.88850 -9.88065 -0.97113 -0.80217 -0.75855 -0.70272 -0.69261 -0.66767 -0.64196 -0.58391 -0.56814 -0.55021 -0.52374 -0.47268 -0.45157 -0.43950 -0.42260 -0.40980 -0.39190 -0.38975 -0.38269 -0.37398 -0.36349 -0.35274 -0.35020 -0.33980 -0.33008 -0.31914 -0.31125 -0.30669 -0.28923 -0.28678 -0.27630 -0.23517 -0.22772 -0.19436 -0.08521 -0.04180 0.00382 0.08056 0.09395 0.09634 0.10030 0.11180 0.12011 0.12856 0.13243 0.13856 0.14344 0.15038 0.15243 0.16300 0.17034 0.17248 0.17756 0.19040 0.19823 0.20337 0.21316 0.22570 0.22758 0.23174 0.24080 0.24906 0.26760 0.28048 0.28370 0.29901 0.30523 0.31346 0.32418 0.33868 0.34305 0.35121 0.35785 0.36385 0.37380 0.38280 0.39793 0.40120 0.40663 0.42199 0.42782 0.43747 0.45009 0.45568 0.46197 0.47329 0.48563 0.49990 0.50426 0.52723 0.54588 0.57546 0.58002 0.58914 0.59517 0.61937 0.64206 0.65639 0.68520 0.70000 0.75143 0.77374 0.80909 0.83327 0.84510 0.87100 0.88924 0.92662 0.93036 0.95741 0.96866 1.00148 1.01876 1.02997 1.04432 1.08774 1.10683 1.11224 1.12312 1.13174 1.13436 1.15243 1.17315 1.19903 1.24564 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13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13244 0.85922 0.97278 0.84139 1.34978 1.09297 0.96322 0.43569 0.19552 0.34153 1.17432 0.81413 0.72011 0.58414 0.88803 0.86144 0.86638 0.13366 0.04566 -0.00784 1.17428 0.81404 0.71908 0.63288 0.86445 0.89087 0.88112 0.05822 0.11762 0.06735 1.17423 0.81409 0.72312 0.65949 0.88846 0.89454 0.91306 0.16426 0.11870 0.21871 1.17438 0.81372 0.75883 0.40009 0.92440 0.92471 0.74359 -0.11889 -0.24783 0.19145 1.17429 0.81373 0.75019 0.46895 0.91887 0.92094 0.79733 -0.01811 -0.15773 0.24076 1.17421 0.81428 0.72430 0.70013 0.92972 0.92523 0.87113 0.23649 0.23565 0.13491 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-347.9133 -232.1912 6.1870 -0.5762 4.1444 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 0 160.12779999999998 AuxInfo=1/0/N:7,9,12,13,10,11,4,2,3,5,6,8,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.1/rA:27O1CCCC3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s2;s1s4s6;s3;s5;s6;s10;s11s12;s2;s3;s4;s4;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.708232 0.000000 4.268662 1.558088 0.000000 2.436514 1.550133 2.550919 0.000000 3.702622 2.552469 1.528770 2.943938 0.000000 2.416537 2.924168 2.578768 2.584846 1.427372 0.000000 4.105851 1.547415 2.572025 2.556459 3.177450 3.445628 0.000000 1.267542 2.574656 3.001279 1.527644 2.548906 1.497923 3.176120 0.000000 4.978223 2.584558 1.555986 3.178641 2.531388 3.465156 3.938721 3.783550 0.000000 4.858467 3.834285 2.553347 4.360418 1.416544 2.442813 4.250233 3.829488 3.283014 0.000000 2.846970 4.326143 3.880365 3.883006 2.469966 1.421597 4.647348 2.510288 4.670945 2.816620 0.000000 5.084235 4.981339 3.859348 5.230097 2.463585 2.826847 5.267830 4.324205 4.532011 1.411286 2.438144 0.000000 4.252634 5.184534 4.384996 5.041316 2.856731 2.456755 5.439021 3.811264 5.111190 2.451621 1.406070 1.417703 0.000000 4.556776 1.109254 2.167236 2.164902 3.481028 3.964291 2.163951 3.500314 2.682213 4.680076 5.381707 5.922302 6.218924 0.000000 5.214867 2.170260 1.109721 3.490451 2.146768 3.398782 2.678964 3.961371 2.159615 2.679361 4.574097 4.064754 4.845534 2.554114 0.000000 2.571915 2.210140 3.525006 1.104703 3.955722 3.454411 2.765997 2.144314 4.178073 5.364676 4.627322 6.179799 5.876202 2.562887 4.344933 0.000000 2.908610 2.194188 2.839744 1.110066 3.341347 3.070783 3.512066 2.133827 2.878900 4.699833 4.314929 5.586464 5.431243 2.447566 3.866189 1.772744 0.000000 4.245025 2.198424 3.535109 2.795960 4.160246 4.186331 1.105399 3.561224 4.755972 5.304938 5.345842 6.256188 6.278538 2.513150 3.713688 2.549455 3.765027 0.000000 5.169184 2.199491 2.821910 3.521939 3.597925 4.195124 1.105811 4.175158 4.158231 4.413975 5.357625 5.527143 5.936979 2.506674 2.472624 3.788426 4.360481 1.787821 0.000000 3.713820 2.209029 2.855415 2.846633 2.891437 2.936920 1.105484 2.893493 4.356898 3.839190 3.915205 4.628898 4.666449 3.100849 3.009776 3.122990 3.891959 1.784694 1.785879 0.000000 5.693622 2.815814 2.201473 3.583036 3.494696 4.420842 4.146711 4.519529 1.105896 4.250842 5.700260 5.562990 6.183769 2.456738 2.504749 4.414332 3.217374 4.837589 4.221783 4.798756 0.000000 4.475568 2.886531 2.216328 2.903497 2.815089 3.325066 4.372751 3.420789 1.104945 3.715111 4.467095 4.758812 5.076236 3.037725 3.098149 3.894056 2.290340 5.063611 4.822962 4.725363 1.791187 0.000000 5.700995 3.544199 2.205849 4.165850 2.776620 3.879996 4.748522 4.520879 1.104665 3.034095 4.869411 4.222266 5.015084 3.709607 2.496376 5.209795 3.874086 5.664832 4.839355 5.038769 1.789985 1.780119 0.000000 5.828681 4.180627 2.743835 4.990028 2.173755 3.437674 4.581798 4.717536 3.293702 1.097188 3.913751 2.174194 3.443343 4.848934 2.479008 6.000492 5.274576 5.681670 4.492919 4.335166 4.103286 3.973914 2.814595 0.000000 2.482444 4.924501 4.738566 4.186369 3.446014 2.161298 5.189795 2.670708 5.493917 3.911408 1.095335 3.444044 2.188741 5.967391 5.508586 4.738774 4.608839 5.712741 6.020424 4.426133 6.488401 5.140132 5.787516 5.008534 0.000000 6.157969 5.947970 4.728345 6.296962 3.451885 3.922811 6.176323 5.420142 5.303315 2.175724 3.432341 1.095992 2.182776 6.843179 4.764265 7.255921 6.629224 7.194164 6.308258 5.535236 6.295525 5.606765 4.815043 2.499806 4.356185 0.000000 4.911474 6.247263 5.480180 6.015501 3.951998 3.450749 6.434307 4.685565 6.164833 3.444351 2.176010 2.184376 1.095275 7.293675 5.919183 6.791814 6.393353 7.228640 6.938190 5.591613 7.248346 6.077493 6.012515 4.347487 2.534124 2.516466 0.000000 1.0938034 0.7637201 0.5572417 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5454 LenP2D= 19154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.97D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.905914903293 -540.004156420831 -0.098241517538 -540.110534094765 -0.106377673934 -539.513631481065 0.596902613700 -540.111044719568 -0.597413238503 -540.179237990514 -0.068193270946 -540.179517883862 -0.000279893348 -540.179581813640 -0.000063929778 -540.179585017755 -0.000003204115 -540.179707395197 -0.000122377442 -540.179707390797 0.000000004399 -540.179707604867 -0.000000214070 -540.179707694225 -0.000000089358 -540.179707700944 -0.000000006719 -540.179707701944 -0.000000001000 -540.179707701961 -0.000000000017 -540.179707701948 0.000000000013 -540.179707702 17 5.379669460621e+02 -2.833924867228e+03 9.669431102849e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08087268e-02 -1.44456543e+00 -3.53906080e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 -0.007200437 0.076656315 0.002028660 0.006641287 -0.007885097 0.000595076 0.006867219 -0.005796136 -0.005126568 0.013074835 -0.001952024 0.003545682 0.005903215 -0.010467383 -0.004183495 0.002448917 0.004901414 0.000757799 0.000967140 0.002420078 -0.003834684 0.007052799 -0.059835761 -0.001350121 -0.000632928 -0.004349801 0.005766263 0.000924617 -0.002792480 0.000440481 -0.004499233 0.011327050 0.000629129 -0.009731755 -0.008205558 -0.000806362 -0.006947981 0.007089086 -0.000220666 -0.005517850 0.001633948 -0.001473855 -0.000600737 0.005269616 0.004755624 -0.003870373 0.000094340 0.000337279 -0.002156035 -0.000148864 0.000252802 0.005092974 0.003940009 -0.001249671 0.000503808 -0.006682615 -0.002253649 -0.004887072 0.002142803 -0.001393109 0.006415237 -0.003224019 -0.000329492 -0.000335484 0.004462501 0.003379851 -0.004226136 -0.003266305 0.001510750 0.001280377 -0.005527749 -0.000820062 0.001478398 0.000405454 0.000116859 -0.003454266 -0.002327642 -0.000663091 -0.004590534 0.002118819 -0.000411430 0.076656315 0.011691850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.186559520055 -540.186661901888 -0.000102381833 -540.186621966656 0.000039935232 -540.186670076578 -0.000048109922 -540.186671404644 -0.000001328066 -540.186671514103 -0.000000109460 -540.186671521280 -0.000000007176 -540.186671521445 -0.000000000166 -540.186671521458 -0.000000000012 -540.186671521470 -0.000000000012 -540.186671521 10 5.373477217101e+02 -2.815473777348e+03 9.581049249822e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 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 -18.746279 -9.982433 -9.926461 -9.919442 -9.917440 -9.917177 -9.913737 -9.913235 -9.912891 -9.911488 -9.901403 -9.894333 -9.885702 -0.940450 -0.795603 -0.754100 -0.699514 -0.689152 -0.665826 -0.640270 -0.583955 -0.566552 -0.549196 -0.522394 -0.473035 -0.450080 -0.436906 -0.419204 -0.406191 -0.391596 -0.388208 -0.380025 -0.371225 -0.359623 -0.350622 -0.347616 -0.337940 -0.329895 -0.319623 -0.311773 -0.303159 -0.288442 -0.286437 -0.278336 -0.233205 -0.228017 -0.194371 -0.092393 -0.045377 -0.004018 0.078403 0.088818 0.093985 0.097407 0.108507 0.117045 0.124729 0.128633 0.133865 0.139425 0.147467 0.153304 0.160284 0.164729 0.169683 0.173695 0.184128 0.193918 0.197561 0.203856 0.220903 0.223519 0.225800 0.237131 0.246952 0.264174 0.277882 0.281744 0.295201 0.300117 0.305442 0.322503 0.332969 0.336957 0.346196 0.349684 0.355408 0.365739 0.376734 0.389952 0.394247 0.399474 0.414526 0.421467 0.431357 0.444557 0.446478 0.452137 0.461355 0.473234 0.489095 0.494557 0.519877 0.539137 0.550600 0.574992 0.578961 0.589460 0.608187 0.621235 0.648908 0.673189 0.692532 0.743791 0.765360 0.801767 0.829691 0.842690 0.865011 0.882312 0.919896 0.924321 0.952119 0.964165 0.999289 1.013834 1.032983 1.049252 1.083348 1.099205 1.107018 1.120457 1.124477 1.131811 1.148193 1.173283 1.194137 1.235352 1.269333 1.309641 1.329580 1.373092 1.404505 1.478243 1.699592 22.305639 22.495533 22.553880 22.573217 22.586868 22.622538 22.652196 22.669984 22.687600 22.699333 22.705995 22.785470 41.562257 29.117051 15.955564 15.953991 15.955769 15.957766 15.952503 15.959119 15.955566 15.954222 15.954259 15.955143 15.956630 15.956707 2.615872 1.469791 1.392361 1.567529 1.592238 1.538869 1.423209 1.484579 1.463260 1.413669 1.386769 1.394376 1.264198 1.183503 1.000133 1.189856 1.439794 1.135421 1.266566 1.292969 1.367630 1.191355 1.624631 1.189214 1.108524 1.378345 1.222760 1.340349 1.418078 1.440640 1.392103 1.347639 1.234026 2.319319 1.730066 1.418891 1.715522 1.086749 1.350454 1.265986 1.217187 1.138738 1.236048 1.176522 1.169444 1.217232 1.178042 1.131188 1.252814 1.047513 1.238660 1.217372 1.074127 1.249457 1.215452 1.270777 1.440657 1.427812 1.315633 1.378157 1.209218 1.258418 1.380745 1.382995 1.359585 1.596591 1.613922 1.614541 1.659659 1.849201 1.596774 1.727916 1.898049 1.870452 1.733422 1.735776 2.008025 2.065822 1.775558 2.094488 2.066686 1.930040 2.017329 1.846673 2.065576 2.172193 2.222343 2.209368 2.031711 1.896838 1.963201 2.463005 2.012856 1.850165 1.776452 2.363188 3.078521 2.279410 2.321882 2.481397 2.394236 2.454000 2.409065 2.273790 2.370528 2.740717 3.001793 2.945225 2.901418 2.979298 2.871323 3.015964 3.056534 3.047879 3.016446 2.652379 2.773697 2.674821 2.706152 2.645232 2.701788 2.692440 2.675202 2.626799 2.977134 2.762078 2.722639 2.826601 2.844972 2.876082 2.929923 5.197138 57.412850 57.415104 57.409833 57.403174 57.410333 57.393718 57.393110 57.397477 57.386804 57.395397 57.393129 57.386233 105.843090 5.373477217101D+02 PT937.900S 2017-11-30T12:16:40.000+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 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 -0.184518 -0.080034 -0.219903 -0.568667 0.435547 0.090780 -0.746055 0.042358 -0.752738 -0.430978 -0.374487 -0.235762 -0.244487 0.203989 0.213386 0.245904 0.246481 0.221855 0.217976 0.234590 0.224178 0.231390 0.230681 0.247497 0.279617 0.232849 0.238553 0.00000 -9.91718 -9.91374 -9.91323 -9.91289 -9.91149 -9.90140 -9.89433 -9.88570 -0.94045 -0.79560 -0.75410 -0.69951 -0.68915 -0.66583 -0.64027 -0.58395 -0.56655 -0.54920 -0.52239 -0.47304 -0.45008 -0.43691 -0.41920 -0.40619 -0.39160 -0.38821 -0.38002 -0.37123 -0.35962 -0.35062 -0.34762 -0.33794 -0.32989 -0.31962 -0.31177 -0.30316 -0.28844 -0.28644 -0.27834 -0.23320 -0.22802 -0.19437 -0.09239 -0.04538 -0.00402 0.07840 0.08882 0.09398 0.09741 0.10851 0.11705 0.12473 0.12863 0.13387 0.13943 0.14747 0.15330 0.16028 0.16473 0.16968 0.17369 0.18413 0.19392 0.19756 0.20386 0.22090 0.22352 0.22580 0.23713 0.24695 0.26417 0.27788 0.28174 0.29520 0.30012 0.30544 0.32250 0.33297 0.33696 0.34620 0.34968 0.35541 0.36574 0.37673 0.38995 0.39425 0.39947 0.41453 0.42147 0.43136 0.44456 0.44648 0.45214 0.46136 0.47323 0.48909 0.49456 0.51988 0.53914 0.55060 0.57499 0.57896 0.58946 0.60819 0.62124 0.64891 0.67319 0.69253 0.74379 0.76536 0.80177 0.82969 0.84269 0.86501 0.88231 0.91990 0.92432 0.95212 0.96417 0.99929 1.01383 1.03298 1.04925 1.08335 1.09920 1.10702 1.12046 1.12448 1.13181 1.14819 1.17328 1.19414 1.23535 1.26933 1.30964 1.32958 1.37309 1.40450 1.47824 1.69959 22.30564 22.49553 22.55388 22.57322 22.58687 22.62254 22.65220 22.66998 22.68760 22.69933 22.70600 22.78547 41.56226 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 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 -18.74628 -9.98243 -9.92646 -9.91944 -9.91744 -9.91718 -9.91374 -9.91323 -9.91289 -9.91149 -9.90140 -9.89433 -9.88570 -0.94045 -0.79560 -0.75410 -0.69951 -0.68915 -0.66583 -0.64027 -0.58395 -0.56655 -0.54920 -0.52239 -0.47304 -0.45008 -0.43691 -0.41920 -0.40619 -0.39160 -0.38821 -0.38002 -0.37123 -0.35962 -0.35062 -0.34762 -0.33794 -0.32989 -0.31962 -0.31177 -0.30316 -0.28844 -0.28644 -0.27834 -0.23320 -0.22802 -0.19437 -0.09239 -0.04538 -0.00402 0.07840 0.08882 0.09398 0.09741 0.10851 0.11705 0.12473 0.12863 0.13387 0.13943 0.14747 0.15330 0.16028 0.16473 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13254 0.85915 0.97609 0.86531 1.34574 1.05813 0.96054 0.45002 0.21874 0.35552 1.17435 0.81413 0.72039 0.59291 0.88963 0.85580 0.86109 0.13036 0.04823 -0.00549 1.17431 0.81404 0.71891 0.64243 0.85717 0.89178 0.87594 0.06417 0.11691 0.06890 1.17425 0.81411 0.72314 0.66476 0.88230 0.89125 0.91162 0.16380 0.11951 0.21206 1.17443 0.81376 0.75768 0.42796 0.91720 0.91396 0.73829 -0.11754 -0.24266 0.19346 1.17434 0.81377 0.74855 0.49499 0.91080 0.91074 0.79148 -0.02959 -0.16806 0.24457 1.17425 0.81431 0.72295 0.70993 0.92509 0.91966 0.86290 0.23584 0.22923 0.13626 1.17464 0.81372 0.79038 0.37843 0.93243 0.86230 0.65968 0.11450 0.05063 0.18235 1.17426 0.81427 0.72470 0.70543 0.92211 0.91557 0.86294 0.23528 0.24152 0.14032 1.17437 0.81403 0.75142 0.55028 0.91626 0.93578 0.76947 0.03379 0.22457 0.25257 1.17440 0.81398 0.75601 0.56208 0.91394 0.96377 0.72593 0.05112 0.18772 0.21586 1.17444 0.81411 0.75815 0.53223 0.93344 0.92390 0.73732 0.10400 0.01562 0.23888 1.17440 0.81415 0.75346 0.54129 0.93778 0.91300 0.75890 0.12148 -0.01645 0.24299 0.51679 0.27746 0.51567 0.26854 0.50848 0.24327 0.50725 0.24955 0.51061 0.27062 0.51133 0.27625 0.51029 0.25674 0.51113 0.26940 0.51163 0.25971 0.51113 0.26092 0.51615 0.24411 0.50996 0.20898 0.51581 0.25414 0.51537 0.24975 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 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 -0.221758 -0.081397 -0.224564 -0.556806 0.423474 0.108422 -0.730433 0.040931 -0.736409 -0.422539 -0.364799 -0.232078 -0.241001 0.205743 0.215792 0.248244 0.243196 0.218767 0.212426 0.232971 0.219470 0.228660 0.227948 0.239741 0.281065 0.230053 0.234880 0.00000 -3.05618619e-02 -1.55707472e+00 -3.66482009e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0777 -3.9577 -0.0932 3.9595 -67.9284 -84.5757 -79.4028 -2.6110 0.9562 -0.6296 9.3739 -7.2734 -2.1005 -2.6110 0.9562 -0.6296 -35.3008 -33.3481 8.2976 -21.5286 5.0274 -2.0729 2.8077 5.9588 -3.5261 -1.9071 -1477.4559 -1090.0496 -426.5303 19.8793 23.3685 -17.7677 14.0649 8.7831 24.9785 -407.4994 -356.0299 -238.7120 6.8423 -0.1166 5.3717 0 -540.1866715 4.158E-9 2.939E-5 6.9692689,-5.4076043,-1.5616646,-1.9412479,0.7109465,-0.4680729 C01 [X(C12H14O1)] -0.0305619 -1.5570747 -0.0366482 @ -0.000008820 0.000032163 0.000003681 0.000035181 -0.000081552 -0.000019637 -0.000008082 0.000014509 -0.000066810 -0.000045243 0.000092639 0.000067187 -0.000001393 -0.000057443 0.000020423 0.000059210 0.000089452 0.000022969 0.000018182 -0.000001501 0.000044896 -0.000008526 -0.000067979 -0.000048909 -0.000004244 -0.000011740 0.000008101 0.000041519 -0.000054797 -0.000007760 -0.000001262 0.000000183 -0.000003089 -0.000023820 0.000000142 0.000006020 -0.000029110 0.000003411 -0.000001886 -0.000031957 0.000020426 -0.000009583 0.000005031 0.000017570 0.000029714 0.000003277 0.000016061 0.000004388 0.000026685 -0.000006930 -0.000022333 0.000018804 0.000020058 -0.000011976 0.000003429 -0.000015543 -0.000017649 -0.000015970 0.000014222 -0.000012389 0.000022529 -0.000009023 0.000012514 -0.000006759 0.000019408 0.000011687 -0.000009120 -0.000015231 0.000009817 0.000002223 -0.000003851 -0.000001797 -0.000013078 0.000001230 -0.000003046 -0.000014911 -0.000014061 -0.000009565 -0.000013776 -0.000001824 -0.000004970 160.12779999999998 AuxInfo=1/0/N:7,9,12,13,10,11,4,2,3,5,6,8,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.1/rA:27O1CCCC3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s2;s1s4s6;s3;s5;s6;s10;s11s12;s2;s3;s4;s4;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000221290 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:7,9,12,13,10,11,4,2,3,5,6,8,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.1/rA:27O1CCCC3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s2;s1s4s6;s3;s5;s6;s10;s11s12;s2;s3;s4;s4;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21423.inp" -scrdir="/scratch/" chk=000221290-Freq.chk nprocshared=4 mem=3GB #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 000221290 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000123 0.000037 0.013518 0.003788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.234772e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 779.8343985496 158 368 158 47 47 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 27 27 27 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 0 160.12779999999998 AuxInfo=1/0/N:7,9,12,13,10,11,4,2,3,5,6,8,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.1/rA:27O1CCCC3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s2;s1s4s6;s3;s5;s6;s10;s11s12;s2;s3;s4;s4;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.708232 0.000000 4.268663 1.558088 0.000000 2.436514 1.550134 2.550920 0.000000 3.702623 2.552469 1.528770 2.943939 0.000000 2.416538 2.924168 2.578768 2.584847 1.427372 0.000000 4.105852 1.547415 2.572025 2.556459 3.177451 3.445628 0.000000 1.267543 2.574656 3.001279 1.527644 2.548906 1.497923 3.176120 0.000000 4.978224 2.584559 1.555987 3.178642 2.531388 3.465156 3.938722 3.783550 0.000000 4.858467 3.834285 2.553347 4.360418 1.416544 2.442812 4.250233 3.829488 3.283014 0.000000 2.846969 4.326143 3.880366 3.883007 2.469967 1.421597 4.647349 2.510289 4.670945 2.816620 0.000000 5.084236 4.981339 3.859348 5.230098 2.463585 2.826847 5.267830 4.324205 4.532011 1.411287 2.438145 0.000000 4.252634 5.184534 4.384996 5.041317 2.856731 2.456755 5.439022 3.811264 5.111191 2.451621 1.406070 1.417704 0.000000 4.556777 1.109254 2.167236 2.164903 3.481029 3.964291 2.163951 3.500314 2.682214 4.680076 5.381707 5.922303 6.218924 0.000000 5.214867 2.170260 1.109721 3.490451 2.146769 3.398782 2.678964 3.961371 2.159615 2.679361 4.574098 4.064755 4.845535 2.554114 0.000000 2.571915 2.210140 3.525006 1.104702 3.955722 3.454411 2.765997 2.144313 4.178074 5.364676 4.627322 6.179799 5.876202 2.562887 4.344932 0.000000 2.908611 2.194188 2.839744 1.110066 3.341347 3.070783 3.512066 2.133826 2.878900 4.699833 4.314929 5.586464 5.431243 2.447566 3.866189 1.772744 0.000000 4.245025 2.198423 3.535108 2.795960 4.160246 4.186330 1.105398 3.561223 4.755972 5.304937 5.345842 6.256187 6.278538 2.513149 3.713687 2.549454 3.765027 0.000000 5.169185 2.199492 2.821910 3.521940 3.597926 4.195124 1.105811 4.175158 4.158232 4.413975 5.357626 5.527143 5.936980 2.506675 2.472625 3.788426 4.360481 1.787821 0.000000 3.713821 2.209029 2.855414 2.846633 2.891438 2.936920 1.105484 2.893493 4.356898 3.839190 3.915206 4.628899 4.666450 3.100849 3.009775 3.122989 3.891959 1.784693 1.785879 0.000000 5.693623 2.815815 2.201474 3.583037 3.494696 4.420843 4.146712 4.519529 1.105896 4.250842 5.700261 5.562991 6.183770 2.456739 2.504750 4.414333 3.217374 4.837589 4.221784 4.798757 0.000000 4.475568 2.886531 2.216328 2.903497 2.815089 3.325065 4.372751 3.420788 1.104945 3.715111 4.467095 4.758813 5.076236 3.037724 3.098149 3.894055 2.290339 5.063610 4.822962 4.725362 1.791187 0.000000 5.700995 3.544199 2.205849 4.165851 2.776620 3.879996 4.748523 4.520879 1.104665 3.034095 4.869412 4.222267 5.015084 3.709608 2.496376 5.209795 3.874087 5.664832 4.839356 5.038769 1.789985 1.780120 0.000000 5.828682 4.180627 2.743834 4.990028 2.173755 3.437674 4.581798 4.717536 3.293702 1.097188 3.913751 2.174194 3.443343 4.848934 2.479008 6.000491 5.274576 5.681669 4.492919 4.335166 4.103286 3.973914 2.814594 0.000000 2.482444 4.924502 4.738567 4.186369 3.446015 2.161299 5.189795 2.670709 5.493918 3.911408 1.095335 3.444045 2.188741 5.967391 5.508587 4.738774 4.608840 5.712741 6.020424 4.426133 6.488402 5.140132 5.787517 5.008535 0.000000 6.157969 5.947970 4.728345 6.296963 3.451885 3.922810 6.176324 5.420142 5.303315 2.175725 3.432342 1.095992 2.182777 6.843179 4.764266 7.255921 6.629224 7.194163 6.308258 5.535236 6.295525 5.606766 4.815043 2.499807 4.356185 0.000000 4.911474 6.247263 5.480180 6.015502 3.951998 3.450749 6.434307 4.685565 6.164833 3.444350 2.176010 2.184376 1.095274 7.293675 5.919183 6.791813 6.393353 7.228640 6.938191 5.591613 7.248347 6.077493 6.012515 4.347487 2.534124 2.516466 0.000000 C12H14O 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 0 160.12779999999998 AuxInfo=1/0/N:7,9,12,13,10,11,4,2,3,5,6,8,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.1/rA:27O1CCCC3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s2;s1s4s6;s3;s5;s6;s10;s11s12;s2;s3;s4;s4;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0938031 0.7637200 0.5572417 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= 5671 NPrTT= 28756 LenC2= 5454 LenP2D= 19154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.97D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.924098564390 -540.014728457324 -0.090629892934 -540.084280235963 -0.069551778639 -539.584751288739 0.499528947224 -540.141225785514 -0.556474496775 -540.183776736909 -0.042550951394 -540.186426919064 -0.002650182156 -540.186564221740 -0.000137302676 -540.186582259972 -0.000018038232 -540.186584044663 -0.000001784692 -540.186696507015 -0.000112462352 -540.186696680923 -0.000000173907 -540.186696674689 0.000000006233 -540.186696817286 -0.000000142596 -540.186696841165 -0.000000023879 -540.186696841662 -0.000000000497 -540.186696841764 -0.000000000102 -540.186696841772 -0.000000000008 -540.186696842 18 5.373475769447e+02 -2.815473482384e+03 9.581048100478e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913366. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.21D-15 1.19D-09 XBig12= 2.99D+02 1.03D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.21D-15 1.19D-09 XBig12= 9.31D+01 1.54D+00. 81 vectors produced by pass 2 Test12= 6.21D-15 1.19D-09 XBig12= 2.39D-01 4.86D-02. 81 vectors produced by pass 3 Test12= 6.21D-15 1.19D-09 XBig12= 8.00D-05 8.80D-04. 45 vectors produced by pass 4 Test12= 6.21D-15 1.19D-09 XBig12= 8.49D-09 8.41D-06. 4 vectors produced by pass 5 Test12= 6.21D-15 1.19D-09 XBig12= 1.39D-12 9.28D-08. 2 vectors produced by pass 6 Test12= 6.21D-15 1.19D-09 XBig12= 5.74D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.391 -3.783 138.523 6.844 -4.074 84.049 273.076 -16.373 299.081 19.850 -20.342 130.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1272.700S 2017-11-30T12:26:52.000+01:00 -18.74628 -9.98244 -9.92646 -9.91944 -9.91744 -9.91718 -9.91374 -9.91323 -9.91289 -9.91149 -9.90141 -9.89434 -9.88570 -0.94045 -0.79560 -0.75410 -0.69952 -0.68915 -0.66583 -0.64027 -0.58396 -0.56655 -0.54920 -0.52239 -0.47304 -0.45008 -0.43691 -0.41921 -0.40619 -0.39160 -0.38821 -0.38002 -0.37123 -0.35962 -0.35062 -0.34762 -0.33794 -0.32989 -0.31962 -0.31177 -0.30316 -0.28844 -0.28644 -0.27834 -0.23320 -0.22802 -0.19437 -0.09239 -0.04537 -0.00402 0.07840 0.08882 0.09398 0.09740 0.10850 0.11704 0.12473 0.12863 0.13386 0.13943 0.14746 0.15331 0.16028 0.16472 0.16968 0.17369 0.18412 0.19392 0.19756 0.20385 0.22090 0.22352 0.22580 0.23713 0.24695 0.26417 0.27787 0.28174 0.29519 0.30012 0.30544 0.32251 0.33297 0.33696 0.34620 0.34969 0.35542 0.36573 0.37675 0.38995 0.39425 0.39946 0.41453 0.42146 0.43136 0.44454 0.44643 0.45214 0.46135 0.47322 0.48908 0.49457 0.51988 0.53912 0.55060 0.57498 0.57896 0.58947 0.60819 0.62123 0.64889 0.67318 0.69252 0.74379 0.76534 0.80176 0.82969 0.84269 0.86500 0.88230 0.91990 0.92432 0.95212 0.96416 0.99928 1.01383 1.03299 1.04925 1.08335 1.09919 1.10702 1.12045 1.12448 1.13181 1.14818 1.17328 1.19415 1.23535 1.26933 1.30965 1.32958 1.37309 1.40449 1.47825 1.69959 22.30564 22.49553 22.55388 22.57322 22.58687 22.62254 22.65220 22.66998 22.68760 22.69933 22.70600 22.78547 41.56225 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 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 -0.221729 -0.081251 -0.224724 -0.556751 0.423391 0.108514 -0.730537 0.040815 -0.736390 -0.422444 -0.364816 -0.232054 -0.241012 0.205718 0.215828 0.248249 0.243169 0.218792 0.212433 0.232999 0.219481 0.228665 0.227962 0.239723 0.281050 0.230038 0.234881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.221729 0.124466 -0.008896 -0.065333 0.423391 0.108514 -0.066313 0.040815 -0.060283 -0.182721 -0.083765 -0.002015 -0.006132 0.00000 -1.91807482e-02 -1.55179683e+00 1.36053244e-01 1.54390877e+02 -3.78264911e+00 1.38522561e+02 6.84390448e+00 -4.07388658e+00 8.40492259e+01 -13.5663 -9.0393 0.0004 0.0006 0.0010 14.0150 48.8681 103.6804 124.6879 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.8203 103.6676 124.6831 166.3810 209.4124 227.4500 232.4452 277.4363 292.1248 349.9833 402.8755 420.0342 457.7038 471.1981 507.5651 541.7042 562.6833 593.4496 671.6849 726.7993 760.7440 774.7872 781.5026 821.0444 883.2002 898.0266 941.5733 976.4283 988.2066 994.9034 1004.9654 1016.2777 1037.1500 1053.8530 1061.6143 1095.7108 1120.3583 1144.7940 1172.2908 1182.8325 1208.8144 1238.8059 1255.2359 1281.2379 1292.1136 1329.2921 1336.4909 1357.5644 1387.0017 1388.8746 1392.5124 1434.1799 1439.8971 1470.6006 1472.3723 1475.7694 1481.2434 1485.1413 1571.1053 1587.4125 1617.0521 2969.6575 2972.8943 2976.4231 2977.4550 2987.7746 3056.6881 3071.4722 3074.6570 3075.9463 3079.3807 3115.9670 3134.5250 3148.1215 3164.2932 3.8870 3.4114 3.9993 2.5838 1.1576 1.4391 1.5839 4.7605 2.8756 2.5319 3.2911 3.3335 5.1860 3.5791 4.3986 4.9028 2.9824 2.9573 5.1567 3.2864 3.2289 1.6544 2.1012 2.4861 1.8138 1.5731 1.8949 1.3937 2.0292 1.6915 1.3450 1.8621 2.1490 2.5524 1.8821 2.0770 1.6127 1.5635 1.1145 1.4183 1.7355 1.7808 2.7468 1.3333 1.7188 1.6393 1.4770 1.6025 4.0575 1.2871 1.2756 1.1006 2.2994 1.0905 2.0500 1.0477 1.0590 1.1283 8.1723 7.4370 7.2073 1.0776 1.0737 1.0372 1.0370 1.0786 1.0946 1.0995 1.0999 1.0994 1.0995 1.0873 1.0888 1.0933 1.1002 0.0055 0.0216 0.0366 0.0421 0.0299 0.0439 0.0504 0.2159 0.1446 0.1827 0.3147 0.3465 0.6401 0.4682 0.6677 0.8477 0.5563 0.6136 1.3707 1.0228 1.1010 0.5851 0.7561 0.9874 0.8336 0.7474 0.9898 0.7829 1.1675 0.9865 0.8004 1.1331 1.3620 1.6702 1.2497 1.4692 1.1926 1.2073 0.9024 1.1691 1.4942 1.6101 2.5500 1.2896 1.6908 1.7067 1.5544 1.7401 4.5990 1.4628 1.4574 1.3338 2.8088 1.3895 2.6184 1.3443 1.3690 1.4663 11.8851 11.0414 11.1037 5.5993 5.5912 5.4138 5.4165 5.6728 6.0256 6.1112 6.1260 6.1289 6.1429 6.2201 6.3026 6.3842 6.4904 2.6401 0.6809 1.1478 0.6852 0.1811 0.1071 0.1076 3.3780 3.2595 1.4610 1.2605 1.5471 0.8536 0.2871 5.8219 8.5504 10.5531 1.7103 1.6618 6.9468 5.2468 49.2270 22.7301 1.9784 2.5513 0.3360 0.8482 1.7458 10.6126 5.5621 0.3772 15.6169 1.7825 1.2767 5.6472 4.6378 12.2703 9.1858 4.3923 9.2998 4.0202 8.4132 48.8929 10.9572 58.1529 9.6183 0.7585 14.6950 6.2988 5.0037 26.8336 19.8053 14.5719 13.2241 5.8048 11.9895 3.1096 7.9652 76.6120 101.0891 36.7536 7.3147 33.2286 24.7274 31.0396 43.8822 14.8670 22.2774 11.6585 83.0594 30.5369 7.5658 11.5188 9.9396 29.7431 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 -0.02 0.04 0.26 -0.02 0.02 -0.08 0.01 0.00 0.06 0.05 -0.01 -0.14 0.01 0.01 0.00 0.01 0.01 0.02 -0.14 0.11 -0.10 0.01 0.02 0.07 0.03 -0.19 0.14 0.02 0.00 -0.07 0.02 0.01 -0.01 0.02 -0.01 -0.11 0.02 0.00 -0.09 0.00 0.01 -0.13 0.00 0.09 0.17 -0.03 -0.03 -0.30 0.24 -0.10 -0.15 -0.14 0.16 -0.21 -0.23 0.15 -0.06 -0.16 0.10 -0.04 0.06 -0.24 0.21 -0.01 -0.28 0.04 0.07 -0.18 0.23 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