Gaussian 09 GINC-KIMIK2021 CBGUSER 000144559 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.1177 0 1 AuxInfo=1/0/N:10,11,8,9,4,5,3,6,7,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,8.3,9.3/rA:27CCCCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6;s7s8;s6;s7;s1;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21095.inp" -scrdir="/scratch/" chk=000144559.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144559 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 3 4 6 12 3 5 7 13 14 15 5 16 17 18 19 8 10 9 11 9 20 21 22 23 24 25 26 27 1.5318 1.5396 1.5182 1.0982 1.5303 1.5318 1.5181 1.0977 1.0952 1.0983 1.5313 1.0959 1.0967 1.0974 1.0953 1.5126 1.3444 1.5132 1.344 1.5314 1.0983 1.0974 1.0985 1.0963 1.0852 1.085 1.0849 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 3 3 3 5 5 7 1 1 1 2 2 14 1 1 1 5 5 16 2 2 2 4 4 18 1 1 8 2 2 9 6 6 6 9 9 20 7 7 7 8 8 22 6 6 24 7 7 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 4 6 12 6 12 12 5 7 13 7 13 13 2 14 15 14 15 15 5 16 17 16 17 17 4 18 19 18 19 19 8 10 10 9 11 11 9 20 21 20 21 21 8 22 23 22 23 23 24 25 25 26 27 27 104.3235 114.2628 108.476 111.891 109.3258 108.4128 102.9582 113.2928 109.0106 113.2599 108.9563 109.1297 104.3935 113.7923 109.0043 113.5284 109.0108 107.0044 106.864 112.7887 110.1977 111.0267 109.363 106.598 106.3407 109.475 113.3037 108.8725 111.8898 106.9011 119.9843 119.8417 120.1682 119.3602 120.2746 120.3641 114.5708 109.3278 109.2093 107.3965 110.2079 105.7439 113.2605 109.3589 110.1619 107.4413 110.9574 105.3055 121.3509 121.5574 117.0916 121.5254 121.5217 116.9528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 4 4 4 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 4 4 12 12 5 5 5 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 5 5 13 13 1 1 1 16 16 16 17 17 17 1 1 1 10 10 10 1 1 8 8 2 2 2 11 11 11 2 2 9 9 6 6 6 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 9 9 9 9 9 9 9 9 9 2 14 15 2 14 15 2 14 15 5 16 17 5 16 17 5 16 17 8 10 8 10 8 10 1 14 15 1 14 15 1 14 15 4 18 19 4 18 19 4 18 19 9 11 9 11 9 11 2 18 19 2 18 19 2 18 19 9 20 21 9 20 21 24 25 24 25 8 22 23 8 22 23 26 27 26 27 7 22 23 7 22 23 7 22 23 33.9346 158.2375 -82.4298 -88.5569 35.746 155.0787 150.3856 -85.3115 34.0213 -15.4257 -137.7037 103.3034 108.6066 -13.6714 -132.6643 -131.2843 106.4378 -12.5552 30.3634 -148.7605 -87.9027 92.9734 151.4558 -27.6681 -39.2607 -163.7325 77.0991 83.4394 -41.0324 -160.2007 -154.8453 80.6828 -38.4855 29.4436 -88.022 152.7638 -93.2786 149.2559 30.0416 145.0672 27.6017 -91.6126 -60.7191 119.6653 56.0754 -123.5402 177.6323 -1.9833 -8.763 109.1022 -132.9636 114.6134 -127.5214 -9.5872 -128.0337 -10.1685 107.7658 47.9099 168.4907 -76.251 -132.9691 -12.3883 102.87 -0.6524 179.4539 -179.7747 0.3316 62.8167 -177.3932 -62.1124 -117.5681 2.2221 117.5028 -0.235 179.8484 -179.8468 0.2367 -78.7408 160.3789 45.7576 159.6163 38.7359 -75.8853 44.8877 -75.9927 169.3861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4851 NPrTT= 24150 LenC2= 4752 LenP2D= 17122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.23D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00586 0.00767 0.00940 0.01163 0.01542 0.02110 0.02326 0.02818 0.02831 0.02902 0.02998 0.03212 0.03534 0.04261 0.04442 0.04469 0.04760 0.04882 0.05112 0.05263 0.05410 0.05495 0.05892 0.06070 0.06416 0.07185 0.07363 0.07711 0.07962 0.08116 0.09261 0.09480 0.09781 0.10046 0.10250 0.11517 0.14879 0.15605 0.15997 0.16001 0.16001 0.16055 0.18414 0.20732 0.24782 0.24916 0.25894 0.26471 0.26905 0.27503 0.28108 0.29643 0.30086 0.30566 0.30858 0.31391 0.33856 0.33873 0.33904 0.33917 0.33949 0.33966 0.34002 0.34090 0.34150 0.34191 0.34233 0.35195 0.35384 0.35399 0.35403 0.37004 0.56305 0.58093 RFO step: Lambda=-3.04531650D-07. 1 2 3 0.00184272 0.00000267 0.00000000 0.00000213 0.00000050 0.00000050 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 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.93997 2.98725 2.89489 2.08970 2.94884 2.95560 2.88417 2.09044 2.08707 2.09335 2.95110 2.08633 2.08851 2.08991 2.08780 2.88402 2.57146 2.88188 2.57190 2.95203 2.09092 2.09768 2.09024 2.09461 2.07310 2.07243 2.07304 2.07264 1.80848 1.99410 1.92377 1.96079 1.90573 1.87022 1.78198 1.97449 1.92503 1.97549 1.92587 1.88045 1.84607 1.97853 1.90189 1.97281 1.88804 1.87417 1.86729 1.92528 1.91769 1.95825 1.93515 1.86082 1.86026 1.89815 1.95097 1.92185 1.96482 1.86748 2.07878 2.10057 2.10383 2.06955 2.10781 2.10579 2.03155 1.89246 1.90848 1.89631 1.87359 1.85357 1.99513 1.89102 1.92798 1.88364 1.90158 1.85910 2.12265 2.12691 2.03363 2.12308 2.12615 2.03395 0.57647 2.74755 -1.44977 -1.56263 0.60845 2.69431 2.61368 -1.49842 0.58744 -0.23860 -2.37310 1.86349 1.92243 -0.21207 -2.25866 -2.28845 1.86023 -0.18636 0.58981 -2.54920 -1.46395 1.68022 2.72618 -0.41283 -0.68659 -2.86125 1.34904 1.44216 -0.73250 -2.80540 -2.73356 1.37497 -0.69793 0.52519 -1.54634 2.67881 -1.60288 2.60877 0.55074 2.57155 0.50002 -1.55801 -1.05744 2.07456 0.95889 -2.19230 3.09317 -0.05802 -0.18146 1.87450 -2.32643 1.93229 -2.29494 -0.21269 -2.27237 -0.21641 1.86584 0.75273 2.89603 -1.37329 -2.39145 -0.24815 1.76572 0.04512 -3.09819 -3.09386 0.04602 1.11252 -3.06975 -1.03945 -2.01948 0.08143 2.11173 0.00390 -3.13930 3.13570 -0.00751 -1.35961 2.81855 0.80654 2.78228 0.67726 -1.33476 0.78468 -1.32034 2.95083 0.00011 -0.00016 0.00002 0.00001 0.00000 -0.00012 0.00001 0.00002 0.00002 0.00001 0.00011 0.00003 0.00004 0.00005 0.00002 0.00006 0.00000 0.00001 0.00001 -0.00013 0.00003 0.00000 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00004 -0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00026 0.00004 -0.00020 -0.00010 0.00007 -0.00034 -0.00005 -0.00001 0.00000 -0.00005 0.00003 -0.00003 0.00005 0.00009 -0.00005 0.00032 0.00018 0.00014 0.00018 -0.00038 0.00009 -0.00011 0.00009 -0.00010 -0.00003 -0.00003 -0.00005 0.00000 0.00007 -0.00014 -0.00029 -0.00003 0.00024 0.00015 -0.00020 -0.00027 0.00023 0.00065 -0.00026 -0.00013 -0.00003 -0.00006 0.00017 0.00000 0.00038 -0.00042 -0.00013 0.00038 0.00035 0.00001 0.00002 -0.00061 0.00005 -0.00030 0.00068 -0.00026 0.00021 -0.00040 -0.00002 0.00019 -0.00017 0.00008 -0.00017 0.00009 0.00049 -0.00028 0.00004 -0.00012 0.00004 -0.00021 0.00019 -0.00018 0.00017 -0.00013 0.00019 -0.00029 -0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00004 -0.00058 -0.00064 -0.00109 -0.00051 -0.00057 -0.00102 -0.00040 -0.00046 -0.00090 0.00130 0.00114 0.00144 0.00115 0.00100 0.00130 0.00148 0.00133 0.00163 0.00110 0.00100 0.00113 0.00103 0.00075 0.00065 -0.00034 -0.00024 0.00003 0.00017 0.00027 0.00053 -0.00003 0.00007 0.00034 0.00121 0.00166 0.00193 0.00133 0.00178 0.00205 0.00125 0.00170 0.00197 -0.00028 -0.00009 -0.00028 -0.00009 -0.00029 -0.00010 -0.00158 -0.00205 -0.00260 -0.00119 -0.00167 -0.00221 -0.00194 -0.00241 -0.00295 -0.00140 -0.00143 -0.00182 -0.00130 -0.00133 -0.00172 0.00029 -0.00015 0.00019 -0.00025 0.00005 -0.00013 -0.00048 -0.00014 -0.00032 -0.00067 0.00000 0.00018 0.00020 0.00038 0.00087 0.00107 0.00138 0.00099 0.00119 0.00150 0.00128 0.00148 0.00179 0.00028 -0.00057 -0.00003 0.00007 -0.00010 -0.00040 0.00004 0.00005 0.00005 0.00005 0.00017 0.00007 0.00005 0.00009 0.00008 0.00007 -0.00013 -0.00006 -0.00013 -0.00015 0.00002 0.00007 0.00005 0.00013 0.00003 0.00002 0.00003 0.00002 0.00025 -0.00021 -0.00004 -0.00023 0.00013 0.00011 -0.00015 -0.00020 0.00008 0.00008 0.00011 0.00008 -0.00001 -0.00020 0.00001 0.00008 0.00002 0.00010 -0.00007 -0.00029 0.00034 -0.00020 0.00011 0.00011 -0.00005 -0.00007 0.00015 -0.00007 -0.00016 0.00020 0.00000 0.00009 -0.00009 0.00010 0.00000 -0.00010 0.00013 -0.00019 -0.00030 0.00018 0.00020 -0.00002 0.00041 -0.00022 -0.00051 0.00010 0.00023 -0.00003 -0.00007 -0.00004 0.00011 -0.00005 -0.00003 0.00008 -0.00100 -0.00102 -0.00102 -0.00076 -0.00079 -0.00079 -0.00073 -0.00076 -0.00076 0.00174 0.00220 0.00203 0.00152 0.00198 0.00181 0.00159 0.00206 0.00189 0.00124 0.00080 0.00123 0.00079 0.00114 0.00070 -0.00007 0.00013 -0.00005 -0.00017 0.00003 -0.00015 -0.00015 0.00005 -0.00013 0.00125 0.00139 0.00111 0.00154 0.00169 0.00140 0.00131 0.00145 0.00117 0.00030 0.00054 0.00003 0.00027 0.00027 0.00051 -0.00187 -0.00202 -0.00193 -0.00240 -0.00254 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1.92533 1.97621 1.92571 1.88039 1.84603 1.97827 1.90207 1.97289 1.88844 1.87385 1.86708 1.92537 1.91839 1.95806 1.93529 1.86032 1.86026 1.89778 1.95180 1.92152 1.96487 1.86728 2.07877 2.10085 2.10357 2.06974 2.10764 2.10577 2.03216 1.89199 1.90821 1.89637 1.87383 1.85334 1.99573 1.89061 1.92764 1.88362 1.90201 1.85879 2.12255 2.12686 2.03376 2.12306 2.12613 2.03399 0.57489 2.74589 -1.45188 -1.56390 0.60710 2.69251 2.61255 -1.49963 0.58578 -0.23556 -2.36976 1.86696 1.92510 -0.20909 -2.25556 -2.28537 1.86361 -0.18285 0.59215 -2.54740 -1.46160 1.68204 2.72807 -0.41148 -0.68700 -2.86135 1.34901 1.44216 -0.73219 -2.80502 -2.73373 1.37510 -0.69772 0.52765 -1.54329 2.68185 -1.60001 2.61223 0.55419 2.57411 0.50317 -1.55487 -1.05742 2.07501 0.95863 -2.19213 3.09315 -0.05761 -0.18491 1.87043 -2.33096 1.92870 -2.29915 -0.21735 -2.27662 -0.22127 1.86052 0.74992 2.89335 -1.37663 -2.39372 -0.25028 1.76291 0.04499 -3.09770 -3.09453 0.04596 1.11256 -3.06964 -1.04015 -2.01988 0.08110 2.11060 0.00424 -3.13941 3.13648 -0.00717 -1.35816 2.82016 0.80830 2.78387 0.67900 -1.33285 0.78639 -1.31848 2.95285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000027 0.009284 0.001843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.262794e-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 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 3 4 6 12 3 5 7 13 14 15 5 16 17 18 19 8 10 9 11 9 20 21 22 23 24 25 26 27 1.5558 1.5808 1.5319 1.1058 1.5605 1.564 1.5262 1.1062 1.1044 1.1078 1.5617 1.104 1.1052 1.1059 1.1048 1.5262 1.3608 1.525 1.361 1.5621 1.1065 1.11 1.1061 1.1084 1.097 1.0967 1.097 1.0968 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-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 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 3 3 3 4 4 6 3 3 3 5 5 7 1 1 1 2 2 14 1 1 1 5 5 16 2 2 2 4 4 18 1 1 8 2 2 9 6 6 6 9 9 20 7 7 7 8 8 22 6 6 24 7 7 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 4 6 12 6 12 12 5 7 13 7 13 13 2 14 15 14 15 15 5 16 17 16 17 17 4 18 19 18 19 19 8 10 10 9 11 11 9 20 21 20 21 21 8 22 23 22 23 23 24 25 25 26 27 27 103.6182 114.2536 110.224 112.3452 109.1905 107.1558 102.0999 113.1302 110.296 113.187 110.3443 107.7416 105.7718 113.3616 108.9703 113.0335 108.1769 107.3822 106.9877 110.3102 109.8757 112.1993 110.876 106.6169 106.5848 108.7558 111.7823 110.1141 112.5758 106.999 119.1056 120.3536 120.5407 118.5764 120.7686 120.6527 116.3991 108.4299 109.3477 108.6504 107.3491 106.2017 114.3128 108.3475 110.4651 107.9248 108.9528 106.5185 121.6189 121.8629 116.5181 121.6437 121.8194 116.5368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 4 4 4 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 4 4 12 12 5 5 5 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 5 5 13 13 1 1 1 16 16 16 17 17 17 1 1 1 10 10 10 1 1 8 8 2 2 2 11 11 11 2 2 9 9 6 6 6 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 9 9 9 9 9 9 9 9 2 14 15 2 14 15 2 14 15 5 16 17 5 16 17 5 16 17 8 10 8 10 8 10 1 14 15 1 14 15 1 14 15 4 18 19 4 18 19 4 18 19 9 11 9 11 9 11 2 18 19 2 18 19 2 18 19 9 20 21 9 20 21 24 25 24 25 8 22 23 8 22 23 26 27 26 27 7 22 23 7 22 23 7 22 33.0292 157.4233 -83.0658 -89.5322 34.8618 154.3728 149.753 -85.8529 33.658 -13.6706 -135.9688 106.7701 110.1474 -12.1509 -129.4119 -131.1183 106.5835 -10.6776 33.7938 -146.0584 -83.8781 96.2697 156.1986 -23.6536 -39.3387 -163.9374 77.2942 82.6298 -41.9689 -160.7373 -156.6215 78.7799 -39.9886 30.091 -88.599 153.4844 -91.8385 149.4714 31.5549 147.3391 28.649 -89.2675 -60.5868 118.8633 54.9401 -125.6098 177.2256 -3.3243 -10.3967 107.4012 -133.2947 110.7119 -131.4902 -12.1861 -130.197 -12.3991 106.905 43.1283 165.9304 -78.6834 -137.0197 -14.2177 101.1685 2.5852 -177.513 -177.2648 2.6369 63.7428 -175.8835 -59.5562 -115.7079 4.6658 120.993 0.2236 -179.8688 179.6622 -0.4302 -77.9001 161.4911 46.2112 159.4128 38.804 -76.4759 44.9588 -75.6499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1177 AuxInfo=1/0/N:10,11,8,9,4,5,3,6,7,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,8.3,9.3/rA:27CCCCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6;s7s8;s6;s7;s1;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419414 0.000000 1.531753 1.530331 0.000000 1.539587 2.451816 2.425581 0.000000 2.466408 1.531831 2.395778 1.531325 0.000000 1.518170 3.231235 2.561695 2.533396 3.457054 0.000000 3.159113 1.518115 2.546356 3.302086 2.547129 3.268686 0.000000 2.624491 3.197165 2.989953 3.425208 3.809455 1.512569 2.542666 0.000000 3.109763 2.616668 3.179753 3.300653 3.139436 2.561143 1.513170 1.531410 0.000000 2.478596 4.537000 3.745354 3.346271 4.560304 1.344384 4.578631 2.477709 3.671210 0.000000 4.441096 2.483569 3.575235 4.585934 3.602232 4.515343 1.343963 3.557979 2.480303 5.809521 0.000000 1.098195 3.327924 2.149064 2.166897 3.276467 2.136378 4.212929 3.474195 4.171990 2.591245 5.455495 0.000000 3.348513 1.097665 2.154332 3.334252 2.154947 4.273041 2.145160 4.177150 3.522889 5.576063 2.558650 4.108464 0.000000 2.213407 2.208941 1.095170 3.398462 3.384602 2.723062 2.726536 2.838170 3.301097 3.859128 3.535494 2.703382 2.674673 0.000000 2.155953 2.154791 1.098282 2.837184 2.755826 3.452133 3.455327 4.065985 4.241613 4.480758 4.343916 2.318695 2.347582 1.763273 0.000000 2.208697 3.163557 3.306274 1.095892 2.179495 2.576964 3.602011 3.371825 3.179802 3.154187 4.890508 2.846852 4.126533 4.152870 3.876662 0.000000 2.176915 3.242726 3.040073 1.096687 2.159001 3.343738 4.308172 4.433908 4.397279 3.906806 5.545827 2.292828 3.930656 4.063470 3.081058 1.757935 0.000000 3.113348 2.161388 2.865210 2.153207 1.097373 4.345390 3.425197 4.828690 4.207890 5.384871 4.298883 3.668483 2.307854 3.905249 2.799271 2.935055 2.257384 0.000000 3.307456 2.207629 3.351417 2.189798 1.095281 3.984551 2.665609 4.097428 3.090382 5.039864 3.566328 4.192518 2.745668 4.238313 3.822193 2.339105 2.837288 1.761454 0.000000 3.523721 4.249525 4.069504 4.231887 4.735215 2.143342 3.435310 1.098339 2.134795 2.565754 4.307537 4.264760 5.232574 3.870624 5.130846 3.943271 5.212535 5.788434 4.881626 0.000000 3.014093 3.343358 2.936628 4.088973 4.314970 2.141150 2.693493 1.097430 2.170398 3.075740 3.454042 3.746931 4.149614 2.390120 3.961135 4.258706 5.048872 5.241620 4.736351 1.750661 0.000000 4.179480 3.526639 4.169691 4.370885 4.116150 3.450269 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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 1 C 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 H 1S|2S|13 H 1S|2S|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 1.17428 0.81401 0.72419 0.62900 0.90880 0.87390 0.86423 0.14509 0.08588 0.06888 1.17429 0.81400 0.72581 0.61546 0.91134 0.87048 0.86407 0.17428 0.08818 0.05742 1.17427 0.81410 0.72564 0.63676 0.85187 0.92831 0.89759 0.05154 0.27604 0.16594 1.17428 0.81417 0.72701 0.60732 0.87052 0.91452 0.89003 0.10578 0.23712 0.14459 1.17427 0.81418 0.72617 0.61244 0.86828 0.90852 0.90093 0.09544 0.23456 0.17595 1.17448 0.81397 0.76427 0.31372 0.93398 0.88132 0.73996 -0.16477 -0.26583 0.15290 1.17448 0.81397 0.76296 0.32087 0.91276 0.87370 0.77005 -0.13678 -0.20710 0.05113 1.17423 0.81413 0.72435 0.67480 0.88583 0.89442 0.91284 0.14009 0.16999 0.21510 1.17422 0.81412 0.72294 0.68916 0.88512 0.91311 0.89822 0.13511 0.19067 0.18697 1.17436 0.81418 0.74473 0.64460 0.93169 0.92949 0.78914 0.15043 0.34656 0.31076 1.17438 0.81417 0.74701 0.64063 0.91591 0.91633 0.81294 0.17081 0.32386 0.32430 0.52158 0.24437 0.52241 0.24294 0.51850 0.23975 0.51875 0.26312 0.51896 0.24535 0.52077 0.24727 0.52014 0.24986 0.51886 0.24908 0.51750 0.26213 0.51532 0.25448 0.51787 0.25857 0.51740 0.25646 0.51968 0.25094 0.51959 0.25400 0.51975 0.24836 0.51967 0.25309 -0.0076 0.5478 -0.0310 0.5487 -71.1835 -63.8777 -69.0902 0.3385 -0.8611 1.8879 -3.1330 4.1728 -1.0398 0.3385 -0.8611 1.8879 0.5453 -2.1520 1.0151 0.9086 3.9158 3.6771 -1.9579 1.9151 -0.5491 -0.2826 -1194.8144 -712.9305 -297.2896 5.3681 -17.6568 -0.7723 10.9211 6.8211 -2.0941 -308.8026 -270.2331 -176.7112 11.6465 2.4547 -0.9527 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 0 132.1177 AuxInfo=1/0/N:10,11,8,9,4,5,3,6,7,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,8.3,9.3/rA:27CCCCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6;s7s8;s6;s7;s1;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.484988 0.000000 1.555765 1.560456 0.000000 1.580786 2.505855 2.465238 0.000000 2.525897 1.564035 2.429900 1.561654 0.000000 1.531907 3.313526 2.593288 2.585914 3.543646 0.000000 3.216146 1.526237 2.575954 3.340498 2.579799 3.351492 0.000000 2.636348 3.245701 3.022228 3.430308 3.849553 1.526157 2.593778 0.000000 3.132422 2.623315 3.192893 3.291959 3.145491 2.624780 1.525026 1.562145 0.000000 2.511015 4.640786 3.784978 3.441936 4.684178 1.360757 4.683796 2.508265 3.769839 0.000000 4.510632 2.511366 3.617569 4.651282 3.667194 4.597081 1.360989 3.610392 2.508856 5.908660 0.000000 1.105824 3.406458 2.198341 2.207022 3.336974 2.137512 4.282726 3.497865 4.205321 2.589024 5.539533 0.000000 3.431127 1.106212 2.203693 3.415071 2.207470 4.359944 2.140576 4.229110 3.527747 5.682605 2.562999 4.213007 0.000000 2.236702 2.236833 1.104429 3.444191 3.426874 2.744967 2.756955 2.881289 3.326598 3.876058 3.565441 2.756410 2.710334 0.000000 2.183575 2.177297 1.107753 2.881742 2.780031 3.487750 3.484896 4.108001 4.259116 4.521361 4.389082 2.376136 2.398703 1.782657 0.000000 2.220214 3.202707 3.322612 1.104040 2.227223 2.587560 3.611332 3.312025 3.125629 3.232510 4.926814 2.863086 4.193707 4.164906 3.911488 0.000000 2.215461 3.328741 3.109490 1.105190 2.211394 3.376972 4.369421 4.438928 4.396678 3.968624 5.640748 2.328116 4.060250 4.136790 3.166278 1.771501 0.000000 3.175129 2.186692 2.897296 2.202205 1.105933 4.431350 3.456761 4.874876 4.220395 5.507789 4.363681 3.734841 2.361244 3.943938 2.817721 3.015838 2.346495 0.000000 3.381206 2.224694 3.387784 2.232516 1.104818 4.093237 2.682931 4.140792 3.093154 5.200208 3.613573 4.267212 2.768415 4.279689 3.850326 2.412699 2.895232 1.777116 0.000000 3.534027 4.305595 4.108193 4.230495 4.777519 2.149683 3.497097 1.106468 2.184049 2.584958 4.372597 4.279766 5.291863 3.922536 5.178683 3.871011 5.199895 5.837464 4.929305 0.000000 3.050073 3.377875 2.978572 4.119879 4.357160 2.164225 2.706612 1.110045 2.169483 3.103258 3.451709 3.811291 4.182894 2.440808 4.020099 4.225003 5.093798 5.291051 4.768680 1.772532 0.000000 4.210698 3.533083 4.194102 4.363996 4.120395 3.516680 2.147359 2.174250 1.106110 4.512529 2.571515 5.263558 4.284830 4.167106 5.263072 4.086496 5.465409 5.175113 3.887258 2.361870 2.581928 0.000000 3.172625 2.906505 3.581225 2.847049 2.834473 2.783524 2.176313 2.189440 1.108422 3.780171 3.239595 4.217262 3.870293 3.995672 4.558775 2.391625 3.902660 3.929965 2.546360 2.619955 3.078887 1.774616 0.000000 2.738078 5.143254 4.131745 3.584933 5.002995 2.149510 5.454966 3.522107 4.687891 1.097035 6.731371 2.376948 6.140827 4.341997 4.640565 3.473974 3.803982 5.667703 5.617511 3.680005 4.057968 5.515255 4.589947 0.000000 3.527042 5.435763 4.689797 4.380693 5.548427 2.151729 5.213476 2.742554 4.079757 1.096685 6.339068 3.678325 6.489189 4.638274 5.507432 3.998913 4.968175 6.449057 5.935658 2.357611 3.312034 4.591594 4.128979 1.865618 0.000000 5.027060 2.743397 3.878071 5.141558 3.957422 5.363365 2.149951 4.535473 3.522747 6.708064 1.097007 5.977756 2.323780 3.834008 4.414953 5.585000 6.021523 4.403948 3.985523 5.377901 4.269054 3.667844 4.182178 7.448245 7.229609 0.000000 5.279838 3.525811 4.536308 5.448444 4.578425 5.087040 2.151582 3.851370 2.743231 6.309773 1.096794 6.330984 3.659318 4.363180 5.389144 5.554331 6.491097 5.353893 4.377928 4.376022 3.671784 2.335379 3.515790 7.233187 6.566340 1.865875 0.000000 1.6384435 1.0546095 0.7922112 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= 142 142 142 142 142 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= 4851 NPrTT= 24150 LenC2= 4737 LenP2D= 17028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.36D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 142 142 142 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.846718819616 -427.928955992171 -0.082237172554 -428.102478370290 -0.173522378119 -428.102901446912 -0.000423076622 -428.113431732451 -0.010530285539 -428.113650682652 -0.000218950202 -428.113662312619 -0.000011629967 -428.113663741946 -0.000001429327 -428.113844384160 -0.000180642214 -428.113844633648 -0.000000249488 -428.113844629780 0.000000003868 -428.113844644415 -0.000000014636 -428.113844645358 -0.000000000943 -428.113844645475 -0.000000000117 -428.113844645478 -0.000000000003 -428.113844645483 -0.000000000004 -428.113844645 16 4.263942600568e+02 -2.270390010448e+03 7.771489727776e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97956247e-03 2.15502263e-01 -1.21952952e-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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010656031 -0.003518095 0.006201553 -0.014170158 -0.002303284 0.003177293 0.001934503 -0.000510603 0.005110739 0.004715849 0.009197319 -0.011238576 -0.004230089 0.007871446 -0.007388467 -0.002265110 -0.001645420 0.005520612 0.004186578 0.005216023 -0.002924411 0.008728677 0.000089741 -0.002890827 -0.009394608 -0.001100826 0.002052318 0.009451853 -0.001933507 -0.001870483 -0.009268610 -0.004054356 0.002448720 0.006552560 -0.000463383 0.000341452 -0.007449913 -0.001973620 0.001616266 -0.000119885 -0.004247713 0.003783257 -0.000673619 0.005440186 0.002737955 0.004707194 -0.003846306 -0.002137160 0.004703274 0.004346982 -0.000859896 -0.004224050 0.004694231 0.001089640 -0.004751386 -0.001984135 -0.003960521 0.005503179 -0.003301166 -0.000826692 -0.005772874 -0.001589100 0.005849956 -0.005161944 -0.003472774 -0.000604014 0.005418110 0.004190133 -0.005626285 0.006529864 0.004888023 0.001660940 0.003590840 -0.006479743 -0.003216955 -0.006043539 0.003703454 0.003914700 -0.003152723 -0.007213509 -0.001961114 0.014170158 0.005079920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -428.120764689678 -428.120785207441 -0.000020517763 -428.120785143891 0.000000063550 -428.120785279963 -0.000000136072 -428.120785294741 -0.000000014778 -428.120785297803 -0.000000003062 -428.120785297817 -0.000000000014 -428.120785297816 0.000000000001 -428.120785298 8 4.257229200057e+02 -2.252578012859e+03 7.686556408155e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 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 -9.903627 -9.903612 -9.899308 -9.898937 -9.894895 -9.894326 -9.888827 -9.888593 -9.888426 -9.878495 -9.876577 -0.772856 -0.714370 -0.712473 -0.642816 -0.631606 -0.621550 -0.562168 -0.528687 -0.511445 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1.398724 1.470391 1.519789 22.381538 22.461195 22.560232 22.616479 22.641292 22.651001 22.679495 22.700654 22.718657 22.720556 22.730258 15.956851 15.956685 15.958017 15.957782 15.957122 15.956695 15.956993 15.958329 15.957685 15.955633 15.955467 1.308778 1.488700 1.415015 1.448965 1.435334 1.467085 1.431583 1.360101 1.364125 1.195968 1.218323 0.982138 1.066260 0.999776 1.008196 1.188701 1.134554 1.048710 1.063612 1.125252 1.192984 1.194402 1.264494 1.220047 1.382205 1.388009 1.296957 1.271141 1.183827 1.188959 1.378533 1.378257 1.057338 1.050808 1.107657 1.132713 1.120853 1.141642 1.119756 1.171768 1.072540 1.171706 1.087123 1.158097 1.144045 1.186876 1.223434 1.152516 1.125371 1.279822 1.274851 1.382701 1.251895 1.114431 1.269333 1.373681 1.367350 1.385783 1.283437 1.361069 1.355076 1.245703 1.210314 1.228134 1.131928 1.391283 1.906908 2.204437 1.781087 1.970386 2.297963 2.295539 2.290272 2.327684 2.628129 1.921898 1.866242 1.855918 1.861774 2.017360 2.037591 1.802928 2.057837 2.756090 2.157717 2.088658 2.213670 1.904967 1.801506 2.044738 1.801837 1.938827 1.955189 2.119075 2.759372 3.036900 3.058565 2.981989 3.079161 3.068875 2.995300 3.069568 3.138383 3.093739 2.781900 2.641230 2.774344 2.709404 2.663742 2.783160 2.715645 2.693860 2.812604 2.675940 2.650063 2.767788 2.817305 2.799586 2.938215 3.037766 57.415182 57.400324 57.408479 57.406999 57.408714 57.405096 57.376150 57.380967 57.396317 57.385760 57.399978 4.257229200057D+02 PT796.300S 2017-07-19T01:07:38.000+02:00 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.288258 -0.295320 -0.522065 -0.485345 -0.510739 0.656001 0.663967 -0.605800 -0.609643 -0.835943 -0.840341 0.234051 0.234644 0.241751 0.218124 0.235693 0.231966 0.229999 0.232055 0.220371 0.230208 0.223567 0.226133 0.229383 0.226405 0.231886 0.227248 0.00000 -9.89433 -9.88883 -9.88859 -9.88843 -9.87849 -9.87658 -0.77286 -0.71437 -0.71247 -0.64282 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22.65100 22.67950 22.70065 22.71866 22.72056 22.73026 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 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 -9.90363 -9.90361 -9.89931 -9.89894 -9.89489 -9.89433 -9.88883 -9.88859 -9.88843 -9.87849 -9.87658 -0.77286 -0.71437 -0.71247 -0.64282 -0.63161 -0.62155 -0.56217 -0.52869 -0.51144 -0.46443 -0.45258 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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 H 1S|2S|13 H 1S|2S|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 1.17435 0.81403 0.72249 0.65332 0.89917 0.86423 0.85066 0.13346 0.08975 0.07670 1.17435 0.81401 0.72421 0.63849 0.89996 0.86237 0.85315 0.16496 0.09175 0.06892 1.17433 0.81413 0.72452 0.65230 0.83839 0.92299 0.88756 0.05517 0.25927 0.17005 1.17435 0.81419 0.72585 0.63251 0.85665 0.90751 0.87653 0.11082 0.22591 0.14613 1.17433 0.81420 0.72494 0.63295 0.85574 0.90071 0.88998 0.10141 0.22504 0.16704 1.17452 0.81401 0.76417 0.33259 0.92642 0.87450 0.73472 -0.16691 -0.25476 0.16181 1.17451 0.81399 0.76286 0.33900 0.90042 0.86998 0.76830 -0.12734 -0.19999 0.05033 1.17428 0.81415 0.72270 0.68991 0.87464 0.88769 0.90494 0.13702 0.17210 0.20647 1.17427 0.81414 0.72082 0.70732 0.87382 0.90843 0.88980 0.13168 0.18206 0.18791 1.17439 0.81422 0.74388 0.65552 0.92535 0.91921 0.78537 0.14829 0.33340 0.31646 1.17441 0.81421 0.74609 0.65046 0.90536 0.90847 0.81053 0.17335 0.31239 0.32265 0.51798 0.26278 0.51824 0.25912 0.51450 0.25181 0.51455 0.27382 0.51545 0.25642 0.51651 0.25847 0.51597 0.26122 0.51449 0.26096 0.51374 0.27115 0.51007 0.26849 0.51431 0.27020 0.51295 0.27011 0.51419 0.26285 0.51418 0.26538 0.51424 0.26092 0.51420 0.26362 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.278162 -0.292163 -0.498702 -0.470450 -0.486339 0.638929 0.647939 -0.583900 -0.590249 -0.816093 -0.817927 0.219243 0.222634 0.233684 0.211633 0.228128 0.225025 0.222812 0.224551 0.215114 0.221440 0.215488 0.216942 0.222955 0.220446 0.224832 0.222188 0.00000 -4.08892977e-03 2.10298754e-01 -1.98234526e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0104 0.5345 -0.0504 0.5370 -70.6618 -64.2300 -69.5851 0.3725 -0.9780 1.9804 -2.5029 3.9290 -1.4262 0.3725 -0.9780 1.9804 1.4003 -2.5345 0.7660 0.7318 3.4201 4.6243 -2.3403 1.7781 -0.8979 0.1398 -1235.6472 -724.4017 -307.9975 8.3471 -19.6487 2.5807 13.8109 3.2957 1.2191 -316.1502 -279.9710 -180.8622 13.3422 0.6716 -0.0028 0 -428.1207853 4.966E-9 7.337E-5 -1.8608142,2.9211284,-1.0603142,0.2769276,-0.7271469,1.4723994 C01 [X(C11H16)] -0.0040889 0.2102988 -0.0198235 @ 0.000011527 0.000115123 -0.000264088 0.000058817 0.000094447 -0.000118790 -0.000120450 -0.000014120 0.000036145 0.000187238 -0.000117424 0.000212499 -0.000159901 -0.000135919 0.000135573 0.000057267 0.000039821 0.000056949 0.000002349 -0.000028691 0.000024572 -0.000203130 -0.000010742 -0.000116495 0.000188580 -0.000011969 0.000155784 0.000011029 -0.000033845 0.000004821 -0.000006114 0.000003145 0.000002083 -0.000016457 -0.000003513 0.000047215 -0.000023529 -0.000004673 -0.000001176 0.000015834 -0.000020021 0.000025095 0.000008679 -0.000011290 0.000036196 -0.000011703 0.000000160 -0.000025159 -0.000001851 0.000042425 -0.000047794 0.000004746 0.000048629 0.000024804 0.000013589 0.000044147 -0.000035728 0.000038758 -0.000009989 -0.000014851 0.000023615 -0.000012568 -0.000004555 -0.000038220 -0.000018621 -0.000029078 -0.000021154 0.000033187 -0.000047575 -0.000003417 0.000020769 -0.000003356 -0.000008050 -0.000005843 -0.000011071 -0.000009344 0.000011151 -0.000020324 0.000001291 -0.000013779 -0.000021695 132.1177 AuxInfo=1/0/N:10,11,8,9,4,5,3,6,7,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,8.3,9.3/rA:27CCCCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6;s7s8;s6;s7;s1;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000144559 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:10,11,8,9,4,5,3,6,7,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,8.3,9.3/rA:27CCCCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6;s7s8;s6;s7;s1;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21390.inp" -scrdir="/scratch/" chk=000144559-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 000144559 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000265 0.000072 0.014672 0.004296 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.278057e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 630.0786795283 142 328 142 41 41 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 0 132.1177 AuxInfo=1/0/N:10,11,8,9,4,5,3,6,7,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,8.3,9.3/rA:27CCCCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6;s7s8;s6;s7;s1;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.484987 0.000000 1.555765 1.560456 0.000000 1.580785 2.505855 2.465238 0.000000 2.525897 1.564035 2.429900 1.561655 0.000000 1.531907 3.313526 2.593288 2.585914 3.543646 0.000000 3.216146 1.526238 2.575953 3.340498 2.579799 3.351492 0.000000 2.636347 3.245701 3.022228 3.430307 3.849553 1.526157 2.593778 0.000000 3.132421 2.623315 3.192892 3.291959 3.145490 2.624780 1.525027 1.562144 0.000000 2.511015 4.640786 3.784978 3.441936 4.684178 1.360757 4.683796 2.508265 3.769838 0.000000 4.510632 2.511366 3.617569 4.651283 3.667194 4.597081 1.360989 3.610392 2.508856 5.908660 0.000000 1.105824 3.406458 2.198342 2.207022 3.336975 2.137511 4.282726 3.497864 4.205320 2.589024 5.539534 0.000000 3.431126 1.106211 2.203692 3.415070 2.207470 4.359943 2.140575 4.229109 3.527746 5.682604 2.562999 4.213007 0.000000 2.236702 2.236833 1.104428 3.444191 3.426874 2.744966 2.756955 2.881288 3.326597 3.876058 3.565441 2.756411 2.710333 0.000000 2.183575 2.177297 1.107754 2.881742 2.780032 3.487750 3.484896 4.108000 4.259116 4.521361 4.389083 2.376136 2.398703 1.782658 0.000000 2.220214 3.202707 3.322613 1.104039 2.227223 2.587560 3.611332 3.312025 3.125629 3.232510 4.926815 2.863086 4.193707 4.164906 3.911487 0.000000 2.215460 3.328740 3.109491 1.105190 2.211394 3.376972 4.369421 4.438928 4.396677 3.968625 5.640748 2.328116 4.060249 4.136790 3.166277 1.771501 0.000000 3.175129 2.186692 2.897297 2.202205 1.105933 4.431350 3.456760 4.874876 4.220395 5.507790 4.363681 3.734841 2.361244 3.943939 2.817721 3.015838 2.346495 0.000000 3.381205 2.224694 3.387784 2.232515 1.104817 4.093236 2.682931 4.140791 3.093154 5.200207 3.613573 4.267211 2.768414 4.279688 3.850325 2.412699 2.895231 1.777115 0.000000 3.534027 4.305595 4.108193 4.230495 4.777519 2.149683 3.497097 1.106468 2.184049 2.584958 4.372597 4.279766 5.291862 3.922535 5.178684 3.871012 5.199895 5.837464 4.929305 0.000000 3.050073 3.377875 2.978571 4.119879 4.357160 2.164225 2.706613 1.110045 2.169483 3.103258 3.451710 3.811291 4.182894 2.440807 4.020099 4.225004 5.093798 5.291051 4.768679 1.772533 0.000000 4.210698 3.533084 4.194102 4.363996 4.120394 3.516681 2.147359 2.174250 1.106111 4.512529 2.571515 5.263557 4.284830 4.167106 5.263073 4.086496 5.465409 5.175114 3.887259 2.361870 2.581929 0.000000 3.172626 2.906506 3.581226 2.847050 2.834473 2.783524 2.176313 2.189440 1.108422 3.780171 3.239596 4.217262 3.870293 3.995672 4.558775 2.391625 3.902661 3.929966 2.546360 2.619954 3.078887 1.774617 0.000000 2.738079 5.143254 4.131746 3.584933 5.002995 2.149511 5.454967 3.522107 4.687890 1.097035 6.731372 2.376948 6.140827 4.341998 4.640565 3.473974 3.803983 5.667704 5.617511 3.680005 4.057968 5.515255 4.589947 0.000000 3.527042 5.435763 4.689797 4.380693 5.548427 2.151729 5.213476 2.742554 4.079757 1.096685 6.339068 3.678325 6.489188 4.638274 5.507432 3.998913 4.968175 6.449057 5.935657 2.357611 3.312035 4.591594 4.128979 1.865617 0.000000 5.027060 2.743397 3.878070 5.141558 3.957421 5.363364 2.149951 4.535473 3.522746 6.708064 1.097007 5.977755 2.323780 3.834007 4.414952 5.585000 6.021522 4.403948 3.985523 5.377900 4.269053 3.667844 4.182178 7.448245 7.229609 0.000000 5.279838 3.525811 4.536308 5.448444 4.578425 5.087040 2.151582 3.851370 2.743232 6.309773 1.096794 6.330983 3.659318 4.363180 5.389145 5.554331 6.491097 5.353893 4.377928 4.376022 3.671784 2.335379 3.515790 7.233187 6.566340 1.865875 0.000000 C11H16 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 0 132.1177 AuxInfo=1/0/N:10,11,8,9,4,5,3,6,7,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,8.3,9.3/rA:27CCCCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6;s7s8;s6;s7;s1;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6384437 1.0546095 0.7922113 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= 4851 NPrTT= 24150 LenC2= 4737 LenP2D= 17028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.36D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 142 142 142 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.877697993986 -427.953571577129 -0.075873583143 -428.112618150698 -0.159046573569 -428.110362041654 0.002256109045 -428.120197302113 -0.009835260460 -428.120663176636 -0.000465874523 -428.120675693944 -0.000012517308 -428.120677720382 -0.000002026437 -428.120785737951 -0.000108017569 -428.120786060205 -0.000000322254 -428.120786047052 0.000000013153 -428.120786070401 -0.000000023349 -428.120786072441 -0.000000002040 -428.120786072539 -0.000000000098 -428.120786072547 -0.000000000009 -428.120786072543 0.000000000005 -428.120786073 16 4.257229222977e+02 -2.252578036878e+03 7.686556489799e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016676. 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= 10153 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= 4.93D-15 1.19D-09 XBig12= 2.08D+02 9.07D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.93D-15 1.19D-09 XBig12= 3.60D+01 1.50D+00. 81 vectors produced by pass 2 Test12= 4.93D-15 1.19D-09 XBig12= 9.99D-02 3.72D-02. 81 vectors produced by pass 3 Test12= 4.93D-15 1.19D-09 XBig12= 1.58D-05 4.69D-04. 34 vectors produced by pass 4 Test12= 4.93D-15 1.19D-09 XBig12= 8.69D-10 2.24D-06. 3 vectors produced by pass 5 Test12= 4.93D-15 1.19D-09 XBig12= 3.97D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 361 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.108 3.235 108.604 -5.399 1.212 84.871 245.488 9.539 173.480 -15.976 2.145 142.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1141S 2017-07-19T01:12:32.000+02:00 -9.90363 -9.90361 -9.89931 -9.89894 -9.89489 -9.89433 -9.88883 -9.88859 -9.88842 -9.87850 -9.87658 -0.77286 -0.71437 -0.71247 -0.64282 -0.63161 -0.62155 -0.56217 -0.52869 -0.51144 -0.46443 -0.45258 -0.43484 -0.41738 -0.40540 -0.38073 -0.37174 -0.36579 -0.35629 -0.34176 -0.33426 -0.30937 -0.30003 -0.29381 -0.29199 -0.28410 -0.27896 -0.26900 -0.26145 -0.21057 -0.20291 -0.01804 -0.00998 0.07858 0.08786 0.10732 0.11470 0.11746 0.12063 0.12805 0.13066 0.13377 0.13746 0.14434 0.15097 0.15763 0.16400 0.17696 0.18327 0.18610 0.19769 0.20928 0.21707 0.22805 0.23343 0.24748 0.25017 0.25903 0.27602 0.27973 0.28496 0.29386 0.30033 0.31505 0.33259 0.34220 0.34529 0.36097 0.37404 0.37836 0.39298 0.40030 0.41036 0.42377 0.42469 0.44200 0.45060 0.46572 0.46906 0.49192 0.50288 0.50814 0.53848 0.55361 0.56284 0.57871 0.58967 0.59994 0.61894 0.64571 0.67541 0.68889 0.70263 0.76364 0.80211 0.88313 0.89387 0.92130 0.94903 0.95625 0.98010 1.01635 1.01898 1.04828 1.08383 1.08836 1.09818 1.13908 1.15460 1.17899 1.18270 1.20838 1.21463 1.22271 1.23200 1.29518 1.32452 1.35072 1.39872 1.47039 1.51979 22.38154 22.46120 22.56023 22.61648 22.64129 22.65100 22.67950 22.70065 22.71866 22.72056 22.73026 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.278126 -0.292131 -0.498754 -0.470440 -0.486362 0.638943 0.647916 -0.583930 -0.590214 -0.816099 -0.817934 0.219238 0.222630 0.233695 0.211640 0.228125 0.225021 0.222816 0.224555 0.215116 0.221446 0.215486 0.216935 0.222957 0.220447 0.224834 0.222189 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C -0.058889 -0.069501 -0.053419 -0.017294 -0.038990 0.638943 0.647916 -0.147368 -0.157793 -0.372695 -0.370910 0.00000 -5.09770771e-03 2.10238350e-01 -2.02469362e-02 1.44108047e+02 3.23496783e+00 1.08603999e+02 -5.39876208e+00 1.21200876e+00 8.48705323e+01 -11.1283 -0.0006 -0.0003 0.0005 8.0207 24.5564 77.1340 99.0668 174.0597 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 76.8738 98.9092 174.0548 206.4218 248.7405 296.1266 325.2720 358.9993 391.7828 423.6289 466.0640 558.7780 658.5018 664.8271 685.9486 715.8022 734.0979 735.9933 778.0259 798.5079 850.9468 872.2634 890.7143 928.2850 936.6100 943.4170 968.9461 981.5338 985.0584 996.7204 1015.7529 1048.6060 1073.8872 1083.2142 1132.7966 1150.7514 1168.5274 1179.8104 1193.7794 1219.7063 1234.8224 1280.1693 1295.1293 1300.9215 1301.9869 1306.2678 1316.6865 1324.5910 1328.3618 1342.5137 1434.8517 1439.3754 1455.6219 1469.0570 1471.6057 1479.2891 1495.4465 1649.1027 1652.5226 2961.5824 2980.1747 2987.0577 2992.7949 3005.5491 3012.7290 3026.1717 3032.2410 3039.8960 3049.2574 3061.9656 3074.7219 3081.1131 3081.3574 3182.0193 3182.8049 3.1084 2.4919 2.2857 2.3360 2.6909 2.7325 3.3393 2.5252 2.4748 2.1346 2.0001 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