Gaussian 09 GINC-KIMIK2024 CBGUSER 000102861 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.13729999999993 0 1 AuxInfo=1/0/N:15,16,14,12,11,7,6,8,10,4,5,9,13,1,3,2/CRV:12.3,13.3,14.1,15.1/rA:38O1OO1CCCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s5s8;s4;s7;s11;s2s3s10;s12;s14;s2;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13255.inp" -scrdir="/scratch/" chk=000102861.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 000102861 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 9 13 16 13 5 6 10 17 7 9 18 8 19 20 11 21 22 9 23 24 13 25 26 12 27 28 14 29 30 15 31 32 33 34 35 36 37 38 1.2251 1.3662 1.4312 1.2233 1.5403 1.5326 1.5307 1.094 1.5221 1.5157 1.0947 1.5235 1.0946 1.0973 1.5297 1.0972 1.0979 1.506 1.0934 1.0923 1.5096 1.0966 1.0958 1.5295 1.0969 1.0939 1.5286 1.0967 1.097 1.5204 1.0962 1.0963 1.0947 1.0944 1.0947 1.0943 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 5 5 5 6 6 10 4 4 4 7 7 9 4 4 4 8 8 19 5 5 5 11 11 21 6 6 6 9 9 23 1 1 5 4 4 4 13 13 25 7 7 7 12 12 27 11 11 11 14 14 29 2 2 3 12 12 12 15 15 31 14 14 14 33 33 34 2 2 2 36 36 37 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 6 10 17 10 17 17 7 9 18 9 18 18 8 19 20 19 20 20 11 21 22 21 22 22 9 23 24 23 24 24 5 8 8 13 25 26 25 26 26 12 27 28 27 28 28 14 29 30 29 30 30 3 10 10 15 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 115.5043 104.4459 111.562 112.8881 111.4721 108.853 107.6322 112.819 102.1029 112.7962 109.737 110.5245 108.4458 105.4698 113.064 109.634 111.8135 109.4878 107.3493 111.5991 110.8044 109.3369 109.8103 109.1423 105.9775 102.0996 111.7374 111.6968 109.1833 111.1695 110.6548 123.9059 123.5411 112.5528 112.0108 110.1968 110.4581 108.6497 107.6371 107.7528 111.4235 109.5029 111.0729 109.3461 108.2801 107.1024 111.3292 109.6618 109.4941 109.642 109.4791 107.14 125.9113 108.7783 125.3103 111.4888 109.8433 109.9095 109.2353 109.0399 107.2219 110.9875 110.2647 111.0106 108.0847 108.3092 108.0781 110.2314 110.2403 108.1302 110.7135 108.7216 108.737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 16 16 13 13 13 6 6 6 10 10 10 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 6 6 6 17 17 17 4 4 4 9 9 9 18 18 18 4 4 7 7 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 4 4 25 25 26 26 7 7 7 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 10 36 37 38 7 9 18 7 9 18 7 9 18 8 19 20 8 19 20 8 19 20 13 25 26 13 25 26 13 25 26 11 21 22 11 21 22 11 21 22 1 8 1 8 1 8 9 23 24 9 23 24 9 23 24 12 27 28 12 27 28 12 27 28 1 5 1 5 1 5 2 3 2 3 2 3 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 33 34 35 33 34 35 33 34 35 0.0119 179.9736 -61.1786 61.3456 -179.9046 89.2506 -28.4551 -144.6319 -150.2028 92.0915 -24.0853 -28.8464 -146.5521 97.2711 37.791 160.2633 -80.0001 -82.8157 39.6566 159.3933 158.6124 -78.9153 40.8213 62.3705 -58.709 -177.6553 178.7093 57.6298 -61.3165 -61.9909 176.9296 57.9833 68.4346 -54.273 -170.7217 -178.4474 58.845 -57.6037 -58.8924 178.3999 61.9513 -169.8588 9.9997 70.2517 -109.8898 -50.5677 129.2908 -30.337 86.2308 -149.2048 -153.6084 -37.0406 87.5238 87.5525 -155.8798 -31.3154 178.5896 57.4927 -60.5944 -58.1361 -179.233 62.6799 57.6325 -63.4645 178.4484 -167.6391 12.5018 73.9612 -105.898 -48.3987 131.7422 -150.6152 29.3468 -28.6463 151.3157 87.776 -92.2621 178.6296 -59.8558 57.4327 -60.182 61.3327 178.6211 56.1918 177.7065 -65.0051 -178.63 60.1397 -57.6013 59.8438 -61.3866 -179.1275 -57.4243 -178.6547 63.6044 -60.1796 -179.9187 60.3355 61.4041 -58.335 -178.0807 178.2855 58.5464 -61.1994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 8917 LenP2D= 28731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.28D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00167 0.00251 0.00364 0.00383 0.00390 0.00486 0.00501 0.00511 0.01278 0.01600 0.02141 0.02519 0.03493 0.03502 0.03548 0.03715 0.03811 0.03920 0.04200 0.04396 0.04508 0.04781 0.04801 0.04834 0.04861 0.04889 0.04982 0.05183 0.05289 0.05550 0.05614 0.05764 0.06124 0.06379 0.07098 0.07420 0.08224 0.08386 0.08434 0.08457 0.08484 0.09333 0.10218 0.10559 0.10750 0.11729 0.12221 0.12245 0.12282 0.12304 0.13086 0.14668 0.15414 0.16000 0.16006 0.16032 0.16050 0.16148 0.17444 0.20678 0.21756 0.21846 0.21899 0.22016 0.22717 0.24444 0.24819 0.24960 0.26119 0.26875 0.27734 0.28445 0.29362 0.29461 0.29567 0.29597 0.30282 0.30804 0.31126 0.31720 0.33007 0.33914 0.33979 0.34020 0.34041 0.34052 0.34082 0.34084 0.34097 0.34125 0.34178 0.34260 0.34272 0.34274 0.34296 0.34326 0.34337 0.34346 0.34406 0.34445 0.34509 0.34527 0.35777 0.42287 0.51085 0.93220 0.94022 RFO step: Lambda=-1.11724908D-08. 1 2 3 0.00143717 0.00000115 0.00000000 0.00000072 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.37131 2.64115 2.80619 2.36775 2.94423 2.95516 2.92876 2.08720 2.94749 2.91766 2.09509 2.92308 2.08681 2.08998 2.92016 2.09769 2.09340 2.90342 2.09540 2.08484 2.87363 2.08685 2.09598 2.91983 2.09768 2.09417 2.92142 2.09827 2.09864 2.91765 2.09613 2.09563 2.09104 2.08939 2.09100 2.08405 2.08422 2.07627 2.01988 1.81687 1.95970 1.93186 1.94222 1.93566 1.87840 1.98917 1.82847 1.96077 1.92062 1.87172 1.89131 1.83310 1.95963 1.91279 1.97153 1.91488 1.87184 1.97183 1.90938 1.89069 1.91425 1.91071 1.86374 1.82078 1.94970 2.00793 1.88639 1.93406 1.86282 2.17939 2.18998 1.91356 1.96013 1.95900 1.90870 1.89992 1.86590 1.86550 1.96517 1.89944 1.92472 1.90813 1.91336 1.84931 1.97409 1.91098 1.90919 1.90637 1.90540 1.85394 2.14322 1.93616 2.20366 1.97212 1.90424 1.90516 1.91157 1.91353 1.85342 1.93743 1.94558 1.93784 1.88129 1.87801 1.88091 1.92297 1.92437 1.82820 1.90469 1.94099 1.94186 0.02165 -3.10269 -1.06219 1.04124 3.13199 1.63153 -0.46873 -2.51817 -2.54878 1.63415 -0.41529 -0.44918 -2.54944 1.68431 0.62074 2.76971 -1.43520 -1.49385 0.65513 2.73340 2.69886 -1.43535 0.64293 1.24658 -0.90088 -2.96814 -3.00784 1.12788 -0.93938 -0.88371 -3.03117 1.18475 1.35171 -0.78606 -2.81154 -2.88371 1.26169 -0.76378 -0.83000 -2.96778 1.28994 -3.01278 0.15224 1.12515 -1.99301 -0.91640 2.24863 -0.52096 1.51263 -2.64342 -2.66227 -0.62869 1.49845 1.53355 -2.71604 -0.58891 -3.07516 1.08958 -0.93198 -0.94011 -3.05855 1.20307 1.09943 -1.01901 -3.04057 -2.88872 0.22927 1.31734 -1.84786 -0.71810 2.39988 -2.53764 0.62194 -0.35731 2.80227 1.65204 -1.47157 -3.10655 -0.97619 1.04880 -0.99307 1.13730 -3.12089 1.02710 -3.12573 -1.10073 -3.13482 1.01754 -1.00082 1.01543 -1.11540 -3.13376 -1.00486 -3.13569 1.12913 -1.03754 -3.13510 1.05072 1.08918 -1.00839 -3.10575 3.11634 1.01878 -1.07858 0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00016 0.00022 0.00019 0.00020 0.00017 0.00003 0.00004 0.00003 0.00006 0.00007 0.00005 0.00003 0.00004 0.00003 0.00014 0.00013 0.00013 0.00013 0.00012 0.00013 0.00014 0.00013 0.00013 0.00014 0.00014 0.00014 0.00016 0.00015 0.00016 0.00016 0.00015 0.00015 0.00001 -0.00001 0.00000 0.00005 -0.00005 -0.00004 0.00003 -0.00002 0.00006 -0.00011 -0.00004 0.00000 0.00001 0.00002 0.00009 -0.00001 -0.00001 0.00014 -0.00004 0.00004 -0.00005 -0.00004 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 0.00003 -0.00006 0.00007 0.00001 -0.00020 -0.00008 0.00015 0.00001 -0.00003 0.00016 0.00008 0.00001 0.00000 -0.00001 0.00000 -0.00008 -0.00016 0.00009 0.00009 0.00003 -0.00006 0.00001 0.00013 0.00029 -0.00018 0.00007 -0.00019 -0.00010 0.00009 -0.00009 0.00001 -0.00006 0.00002 -0.00014 0.00009 -0.00001 0.00011 0.00002 -0.00004 -0.00004 0.00001 0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00005 -0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00004 -0.00003 0.00004 0.00004 -0.00008 -0.00013 0.00023 0.00018 0.00019 -0.00108 -0.00092 -0.00115 -0.00118 -0.00102 -0.00125 -0.00115 -0.00099 -0.00122 -0.00003 0.00002 -0.00007 0.00004 0.00008 -0.00001 0.00001 0.00006 -0.00003 -0.00077 -0.00086 -0.00092 -0.00086 -0.00095 -0.00101 -0.00081 -0.00089 -0.00095 0.00053 0.00053 0.00041 0.00031 0.00031 0.00019 0.00050 0.00049 0.00038 0.00175 0.00157 0.00204 0.00185 0.00197 0.00179 0.00098 0.00127 0.00123 0.00092 0.00121 0.00117 0.00102 0.00131 0.00127 0.00062 0.00062 0.00066 0.00065 0.00066 0.00070 0.00065 0.00065 0.00069 -0.00178 -0.00159 -0.00221 -0.00203 -0.00202 -0.00184 0.00088 0.00083 0.00093 0.00088 0.00110 0.00105 0.00035 0.00035 0.00033 0.00032 0.00032 0.00030 0.00035 0.00035 0.00033 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00026 -0.00027 -0.00029 -0.00028 -0.00029 -0.00031 -0.00027 -0.00028 -0.00030 2.37132 2.64114 2.80618 2.36780 2.94418 2.95513 2.92878 2.08718 2.94756 2.91755 2.09506 2.92307 2.08682 2.09000 2.92025 2.09769 2.09339 2.90356 2.09536 2.08488 2.87358 2.08681 2.09600 2.91980 2.09767 2.09417 2.92142 2.09828 2.09865 2.91765 2.09613 2.09563 2.09104 2.08938 2.09100 2.08405 2.08422 2.07626 2.01985 1.81683 1.95969 1.93189 1.94216 1.93573 1.87841 1.98897 1.82839 1.96092 1.92064 1.87169 1.89147 1.83319 1.95964 1.91279 1.97152 1.91488 1.87176 1.97167 1.90947 1.89078 1.91428 1.91064 1.86375 1.82091 1.94999 2.00775 1.88646 1.93388 1.86272 2.17947 2.18989 1.91357 1.96007 1.95902 1.90856 1.90001 1.86589 1.86561 1.96519 1.89940 1.92468 1.90814 1.91340 1.84931 1.97408 1.91097 1.90919 1.90638 1.90542 1.85393 2.14323 1.93622 2.20359 1.97212 1.90423 1.90515 1.91157 1.91356 1.85341 1.93741 1.94558 1.93783 1.88130 1.87800 1.88092 1.92298 1.92434 1.82816 1.90466 1.94103 1.94190 0.02157 -3.10282 -1.06197 1.04143 3.13218 1.63045 -0.46965 -2.51932 -2.54996 1.63312 -0.41654 -0.45033 -2.55043 1.68309 0.62071 2.76973 -1.43527 -1.49381 0.65521 2.73339 2.69888 -1.43529 0.64290 1.24581 -0.90174 -2.96906 -3.00870 1.12693 -0.94039 -0.88452 -3.03207 1.18380 1.35224 -0.78554 -2.81112 -2.88340 1.26200 -0.76358 -0.82950 -2.96728 1.29032 -3.01103 0.15381 1.12718 -1.99116 -0.91443 2.25042 -0.51999 1.51390 -2.64220 -2.66136 -0.62747 1.49962 1.53457 -2.71473 -0.58764 -3.07455 1.09020 -0.93132 -0.93945 -3.05789 1.20377 1.10008 -1.01836 -3.03988 -2.89049 0.22768 1.31513 -1.84988 -0.72013 2.39804 -2.53675 0.62277 -0.35638 2.80315 1.65313 -1.47052 -3.10620 -0.97584 1.04913 -0.99275 1.13761 -3.12060 1.02745 -3.12538 -1.10040 -3.13484 1.01753 -1.00082 1.01542 -1.11540 -3.13374 -1.00489 -3.13570 1.12914 -1.03780 -3.13537 1.05043 1.08890 -1.00867 -3.10605 3.11607 1.01850 -1.07888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.006734 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.183845e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 9 13 16 13 5 6 10 17 7 9 18 8 19 20 11 21 22 9 23 24 13 25 26 12 27 28 14 29 30 15 31 32 33 34 35 36 37 38 1.2548 1.3976 1.485 1.253 1.558 1.5638 1.5498 1.1045 1.5597 1.544 1.1087 1.5468 1.1043 1.106 1.5453 1.1101 1.1078 1.5364 1.1088 1.1032 1.5207 1.1043 1.1091 1.5451 1.11 1.1082 1.546 1.1104 1.1106 1.544 1.1092 1.109 1.1065 1.1057 1.1065 1.1028 1.1029 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 5 5 5 6 6 10 4 4 4 7 7 9 4 4 4 8 8 19 5 5 5 11 11 21 6 6 6 9 9 23 1 1 5 4 4 4 13 13 25 7 7 7 12 12 27 11 11 11 14 14 29 2 2 3 12 12 12 15 15 31 14 14 14 33 33 34 2 2 2 36 36 37 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 6 10 17 10 17 17 7 9 18 9 18 18 8 19 20 19 20 20 11 21 22 21 22 22 9 23 24 23 24 24 5 8 8 13 25 26 25 26 26 12 27 28 27 28 28 14 29 30 29 30 30 3 10 10 15 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 115.7308 104.0989 112.2823 110.6875 111.2808 110.905 107.6244 113.9712 104.7637 112.3441 110.0437 107.2416 108.3638 105.0291 112.2788 109.5947 112.9604 109.7145 107.2485 112.9776 109.3993 108.3285 109.6784 109.4755 106.7845 104.3232 111.7096 115.0459 108.0821 110.8137 106.732 124.8697 125.4765 109.6389 112.3073 112.2426 109.3605 108.8575 106.9083 106.8854 112.5959 108.8299 110.2781 109.3276 109.6273 105.9575 113.1072 109.4908 109.3887 109.2269 109.1714 106.2231 122.7972 110.934 126.2604 112.9943 109.1051 109.1575 109.5247 109.6371 106.1932 111.0065 111.4734 111.0302 107.7898 107.6018 107.7679 110.1778 110.2581 104.7479 109.1309 111.2105 111.2602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 16 16 13 13 13 6 6 6 10 10 10 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 6 6 6 17 17 17 4 4 4 9 9 9 18 18 18 4 4 7 7 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 4 4 25 25 26 26 7 7 7 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 13 13 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 10 36 37 38 7 9 18 7 9 18 7 9 18 8 19 20 8 19 20 8 19 20 13 25 26 13 25 26 13 25 26 11 21 22 11 21 22 11 21 22 1 8 1 8 1 8 9 23 24 9 23 24 9 23 24 12 27 28 12 27 28 12 27 28 1 5 1 5 1 5 2 3 2 3 2 3 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 33 34 35 33 34 35 33 34 1.2402 -177.7713 -60.8593 59.6589 179.4498 93.4796 -26.8563 -144.2805 -146.0344 93.6298 -23.7944 -25.7364 -146.0722 96.5036 35.5657 158.6927 -82.2306 -85.5911 37.5359 156.6125 154.6335 -82.2395 36.8371 71.424 -51.6167 -170.062 -172.3366 64.6227 -53.8226 -50.6328 -173.6735 67.8812 77.4475 -45.0381 -161.0891 -165.2246 72.2897 -43.7612 -47.5553 -170.041 73.9081 -172.6197 8.7228 64.4661 -114.1913 -52.5056 128.837 -29.849 86.6671 -151.457 -152.5371 -36.021 85.8549 87.8661 -155.6178 -33.7419 -176.1939 62.4284 -53.3987 -53.8642 -175.242 68.9309 62.9928 -58.385 -174.212 -165.5113 13.1361 75.4783 -105.8743 -41.1444 137.503 -145.3959 35.6346 -20.4722 160.5582 94.6547 -84.3148 -177.9924 -55.9316 60.092 -56.8984 65.1623 -178.814 58.8484 -179.0909 -63.0672 -179.6117 58.3008 -57.3427 58.1799 -63.9076 -179.5511 -57.5744 -179.6618 64.6946 -59.4465 -179.6281 60.202 62.4053 -57.7762 -177.9461 178.5532 58.3717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:15,16,14,12,11,7,6,8,10,4,5,9,13,1,3,2/CRV:12.3,13.3,14.1,15.1/rA:38O1OO1CCCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s5s8;s4;s7;s11;s2s3s10;s12;s14;s2;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.418788 0.000000 5.423829 2.307229 0.000000 3.560613 3.640270 2.885626 0.000000 2.422806 3.989511 3.246169 1.540320 0.000000 3.534828 4.818546 4.386567 1.532571 2.428820 0.000000 3.076198 5.237151 3.933692 2.551039 1.522079 3.229749 0.000000 2.410010 5.091124 5.112600 2.432127 2.513257 1.523462 3.484393 0.000000 1.225145 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9.521165 9.394980 4.926509 4.945046 3.819710 3.818537 2.526687 2.532042 1.787308 0.000000 8.264279 9.056903 7.019960 7.134782 6.719960 7.922058 5.316580 8.648825 7.844228 8.251280 4.283427 2.847430 7.933253 2.198703 1.106508 9.240858 6.370367 6.986269 8.723499 7.354417 5.175696 5.552565 9.594099 9.019103 9.047293 8.812920 4.810499 4.473582 3.174910 2.618128 3.108360 2.547799 1.785854 1.787042 0.000000 6.685196 2.133343 2.721748 5.014384 4.992475 6.486426 5.733751 6.843283 6.119910 4.148186 5.130341 6.409853 2.738425 6.422814 7.916541 1.102832 5.084753 4.108480 6.820636 7.204076 6.595183 6.291472 6.759228 7.921290 4.334483 4.785991 4.468401 4.713934 6.991648 7.138213 5.919672 6.079308 8.416607 8.160383 8.530210 0.000000 7.654395 2.134420 2.721710 5.270826 5.752924 6.625533 6.623242 7.236763 6.871046 4.120398 6.076238 7.362548 2.731029 7.359423 8.835819 1.102921 5.225656 5.098951 6.678970 7.379881 7.290772 7.375689 7.058210 8.337544 4.451255 4.340210 5.674036 5.384987 8.112867 7.899216 7.046064 6.786478 9.490863 9.044760 9.298039 1.797199 0.000000 7.288114 2.059850 3.800454 5.716482 5.891035 6.983461 6.951406 7.215193 6.730472 4.463048 6.629813 8.020401 3.318628 8.169275 9.682799 1.098712 5.993818 5.043052 7.104136 7.875436 7.766506 7.500682 6.852076 8.302837 4.346489 4.883339 6.036879 6.193412 8.579780 8.680698 7.706118 7.805805 10.174723 9.959160 10.251225 1.816640 1.817252 0.000000 0.4773739 0.3052381 0.2134936 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= 198 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 8852 LenP2D= 28416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.46D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -732.849826761273 -732.998729517946 -0.148902756673 -733.123120972386 -0.124391454440 -732.307715227241 0.815405745145 -733.210578223864 -0.902862996623 -733.280248454084 -0.069670230220 -733.288920297466 -0.008671843382 -733.289202852398 -0.000282554932 -733.289257027440 -0.000054175042 -733.289264684909 -0.000007657469 -733.289432825605 -0.000168140696 -733.289432980204 -0.000000154599 -733.289432928259 0.000000051945 -733.289433036405 -0.000000108146 -733.289433043216 -0.000000006810 -733.289433043363 -0.000000000148 -733.289433043387 -0.000000000024 -733.289433043385 0.000000000003 -733.289433043 18 7.307644749506e+02 -4.016674742770e+03 1.399590113531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.93887494e-01 6.78544422e-01 9.05407483e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001421319 -0.021198985 -0.045777356 0.017462989 -0.006542670 -0.002172277 -0.034772244 0.024736392 -0.002106361 -0.001585156 0.011074677 0.008671484 0.010046773 -0.002931186 0.013312878 0.004163310 -0.003676169 0.012563611 -0.007690393 0.005178126 -0.004513579 -0.006980350 0.000364247 0.011034795 0.004610984 0.005655086 0.007628446 -0.000588730 -0.004652092 -0.002531841 -0.006336262 -0.006835391 -0.002670115 0.004714532 0.007009119 0.000848349 0.021671517 -0.033256907 0.012791905 -0.002662901 -0.004460132 -0.000944043 -0.005161935 0.004204819 0.000723206 0.002625401 0.021978296 -0.012265463 -0.005924888 0.004632484 0.000147650 -0.002274549 0.005349189 -0.005245470 0.002406021 0.002360651 0.006630143 -0.004265756 -0.002325649 0.002798718 -0.000853371 -0.004987528 0.006245103 -0.000620562 -0.002577149 -0.006090227 0.008097060 -0.002668531 -0.001776968 0.004924809 -0.007608908 -0.003687120 0.006317908 0.000086845 -0.001270667 0.003633050 0.000252561 0.006990844 0.002884372 0.005479759 -0.003375089 0.003814683 0.003910609 0.005645571 -0.002943040 -0.003424506 -0.006774365 -0.002689894 -0.006197706 0.004912499 0.003451620 0.005679457 -0.004319844 0.004030320 0.003232300 0.006124467 -0.003064625 -0.002967322 -0.006031204 -0.006572531 0.004934636 0.001282747 -0.002654270 -0.005273063 0.004492294 -0.006542447 0.002407401 -0.002833720 -0.005088439 0.005433063 0.002038092 0.005838310 -0.002375823 -0.000497090 0.045777356 0.009240512 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -733.305455921738 -733.305480406252 -0.000024484514 -733.305480458642 -0.000000052390 -733.305480502304 -0.000000043662 -733.305480588561 -0.000000086257 -733.305480591987 -0.000000003426 -733.305480592210 -0.000000000223 -733.305480592263 -0.000000000053 -733.305480592283 -0.000000000020 -733.305480592 9 7.296102151748e+02 -3.965819162939e+03 1.374900493809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814177 -18.767000 -18.754888 -10.034422 -9.984840 -9.955129 -9.920619 -9.916106 -9.908894 -9.907359 -9.906955 -9.896007 -9.883656 -9.883348 -9.882951 -9.875660 -1.013688 -0.950255 -0.935781 -0.779330 -0.721284 -0.707863 -0.689040 -0.659084 -0.641840 -0.607432 -0.587205 -0.537734 -0.517977 -0.509349 -0.501512 -0.476677 -0.460130 -0.436890 -0.427662 -0.418841 -0.413853 -0.409697 -0.394951 -0.384580 -0.379529 -0.375752 -0.372214 -0.358063 -0.348240 -0.345798 -0.342921 -0.330690 -0.326819 -0.314252 -0.306803 -0.304503 -0.296819 -0.294801 -0.289057 -0.278564 -0.277193 -0.269247 -0.267091 -0.263475 -0.234190 -0.194949 -0.067712 -0.051107 0.036219 0.069407 0.079636 0.084269 0.091098 0.095955 0.102609 0.107942 0.113975 0.121488 0.128245 0.135270 0.140014 0.145516 0.148912 0.153554 0.159105 0.163217 0.167738 0.175655 0.177213 0.178348 0.180716 0.184627 0.189977 0.196598 0.205308 0.209717 0.212028 0.216804 0.225181 0.228183 0.234604 0.241229 0.243397 0.248739 0.254004 0.261519 0.267412 0.277370 0.282198 0.284159 0.294971 0.303022 0.315110 0.317663 0.327007 0.336200 0.344848 0.355812 0.361775 0.366516 0.374883 0.381709 0.398467 0.403616 0.414941 0.420124 0.432543 0.443244 0.445935 0.462688 0.470246 0.479286 0.481988 0.499342 0.504785 0.507985 0.514658 0.520250 0.537484 0.552807 0.585024 0.595568 0.617692 0.656629 0.677421 0.708245 0.720000 0.746282 0.764954 0.769610 0.806096 0.822979 0.829851 0.837498 0.864511 0.876584 0.896619 0.899677 0.915378 0.935668 0.972660 0.980389 0.993568 1.020184 1.030277 1.033384 1.035271 1.045548 1.070884 1.082458 1.086266 1.091156 1.092585 1.101768 1.115896 1.148768 1.164531 1.167546 1.176589 1.198357 1.205592 1.214301 1.267132 1.304408 1.353520 1.391566 1.425660 1.439054 1.549477 1.667167 1.712786 1.730729 22.389226 22.437910 22.498931 22.527538 22.558112 22.586980 22.614513 22.646978 22.663035 22.671017 22.675074 22.691724 22.712788 41.498169 41.545627 41.561867 29.115991 29.116922 29.116670 15.957146 15.955828 15.958489 15.955241 15.958525 15.956102 15.957770 15.955723 15.957538 15.958950 15.957830 15.957999 15.957728 2.491622 2.653863 2.824964 1.371022 1.338608 1.531818 1.369991 1.585876 1.445276 1.547212 1.445398 1.430495 1.548179 1.258442 1.483233 1.292946 1.279021 1.227622 1.488006 1.261574 1.121324 1.688204 1.267736 1.204045 1.224942 1.450298 1.120644 1.166255 1.266670 1.702489 1.336598 1.165015 1.541056 1.850675 1.436988 1.447940 1.344412 1.576456 1.304836 1.173549 1.229346 1.101834 1.548644 2.198669 2.413817 2.253047 1.986925 2.255276 1.969973 1.150417 0.999240 1.173074 1.126668 1.013705 1.143093 1.149544 1.146577 1.270076 1.258244 1.338760 1.408818 1.272523 1.402217 1.243316 1.147240 1.328473 1.173821 1.178204 1.440397 1.323235 1.203814 0.884507 1.183053 1.410556 1.520037 1.409714 1.541116 1.349824 1.246844 1.391542 1.414989 1.676085 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PT3774.800S 2017-07-30T12:02:50.000+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 28 29 30 31 32 33 34 35 36 37 38 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.162689 -0.229252 -0.212799 -0.086231 -0.176968 -0.514321 -0.476189 -0.542507 0.058446 -0.579948 -0.367133 -0.367507 0.221497 -0.371330 -0.704381 -0.524792 0.259207 0.265621 0.229872 0.234288 0.213150 0.237071 0.263375 0.261518 0.250266 0.251818 0.209076 0.206892 0.197176 0.190738 0.204706 0.202555 0.212192 0.217487 0.210486 0.240177 0.239293 0.239138 0.00000 -9.95513 -9.92062 -9.91611 -9.90889 -9.90736 -9.90696 -9.89601 -9.88366 -9.88335 -9.88295 -9.87566 -1.01369 -0.95026 -0.93578 -0.77933 -0.72128 -0.70786 -0.68904 -0.65908 -0.64184 -0.60743 -0.58720 -0.53773 -0.51798 -0.50935 -0.50151 -0.47668 -0.46013 -0.43689 -0.42766 -0.41884 -0.41385 -0.40970 -0.39495 -0.38458 -0.37953 -0.37575 -0.37221 -0.35806 -0.34824 -0.34580 -0.34292 -0.33069 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13254 0.85913 0.97894 0.85339 1.09817 1.18855 1.08196 0.38022 0.36031 0.25055 1.13244 0.85924 0.95524 0.88985 1.19074 1.04850 1.16848 0.39723 0.25095 0.37238 1.13253 0.85915 0.97589 0.85808 1.05878 1.21671 1.10097 0.27020 0.37883 0.39202 1.17434 0.81412 0.72156 0.59475 0.87377 0.86315 0.87421 0.07126 0.03607 0.07177 1.17431 0.81398 0.72252 0.61959 0.86928 0.88039 0.88157 0.04877 0.08464 0.04670 1.17430 0.81421 0.72151 0.65321 0.91381 0.85773 0.88533 0.24132 0.08607 0.14188 1.17431 0.81414 0.72389 0.65170 0.83038 0.88981 0.92959 0.05835 0.14117 0.24158 1.17426 0.81419 0.72633 0.62893 0.90503 0.92032 0.85681 0.18996 0.22834 0.08672 1.17475 0.81372 0.79649 0.37957 0.74172 0.83493 0.84115 0.15499 0.10944 0.07504 1.17424 0.81410 0.72571 0.67537 0.90614 0.84681 0.93441 0.15320 0.09896 0.23064 1.17429 0.81420 0.72271 0.63070 0.86345 0.87207 0.92211 0.05693 0.11012 0.20888 1.17432 0.81423 0.72445 0.61534 0.86132 0.87549 0.91322 0.06079 0.11888 0.19345 1.17469 0.81390 0.80860 0.25590 0.79607 0.88461 0.73983 0.08006 0.06353 0.13629 1.17431 0.81428 0.72443 0.60798 0.85687 0.87528 0.91746 0.04912 0.13941 0.20020 1.17426 0.81436 0.72496 0.68434 0.86922 0.91440 0.91507 0.14228 0.22574 0.23245 1.17437 0.81433 0.75177 0.67314 0.97442 0.70719 0.94749 0.19555 0.07519 0.19072 0.51581 0.22507 0.51140 0.24998 0.51459 0.26080 0.51445 0.25856 0.51399 0.28341 0.51168 0.25492 0.50629 0.24339 0.50835 0.23329 0.50985 0.23851 0.50650 0.25177 0.51309 0.29982 0.51261 0.26272 0.51346 0.29854 0.51363 0.29925 0.51413 0.28990 0.51391 0.28517 0.51095 0.27909 0.51137 0.27317 0.51104 0.27970 0.50978 0.24714 0.50977 0.24864 0.51286 0.25129 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.183743 -0.265051 -0.243181 -0.095005 -0.141762 -0.489370 -0.454936 -0.530885 0.078193 -0.559591 -0.375464 -0.351483 0.246505 -0.359341 -0.697094 -0.504154 0.259122 0.238624 0.224616 0.226989 0.202598 0.233393 0.250316 0.258360 0.251644 0.241734 0.187092 0.224665 0.188000 0.187118 0.195968 0.200919 0.209966 0.215458 0.209259 0.243085 0.241588 0.235850 0.00000 5.51943944e-01 6.70460124e-01 8.13393319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4029 1.7041 2.0674 3.0243 -94.0433 -98.4559 -101.8025 5.4016 3.9427 -14.7593 4.0573 -0.3553 -3.7020 5.4016 3.9427 -14.7593 57.0423 57.3817 3.0285 37.4153 5.8120 1.0771 11.4439 21.0761 8.0451 -14.7806 -4325.7292 -2229.4016 -581.4521 69.9065 -53.6237 215.7214 -144.0112 -51.3489 -31.8677 -1017.7860 -775.4712 -532.0391 -14.5316 -23.7526 62.2220 0 -733.3054806 6.011E-9 1.058E-5 3.0164847,-0.2641732,-2.7523115,4.0159779,2.9312773,-10.9731442 C01 [X(C13H22O3)] 0.5519439 0.6704601 0.8133933 @ 0.000012421 -0.000001954 -0.000013422 -0.000007697 0.000025341 -0.000001497 -0.000036932 0.000018360 0.000016501 -0.000010491 -0.000004339 0.000011497 0.000014614 0.000001208 -0.000008521 0.000011975 0.000016380 -0.000018051 0.000009430 -0.000020851 0.000010510 0.000019630 0.000011230 0.000015837 -0.000017154 0.000023512 -0.000005911 0.000000786 0.000006185 -0.000026699 -0.000018287 0.000016360 0.000000741 0.000006801 -0.000000996 0.000000565 0.000044679 -0.000024941 -0.000016438 -0.000004113 -0.000004421 0.000001861 -0.000002119 -0.000002435 0.000002990 0.000006339 -0.000023823 0.000001792 0.000002204 0.000000682 -0.000005193 -0.000011332 0.000002856 0.000000350 0.000002894 -0.000000910 0.000001404 -0.000000906 -0.000004018 0.000003672 -0.000002753 -0.000003211 -0.000000645 0.000002159 0.000000540 -0.000000437 0.000001144 -0.000008517 -0.000005897 0.000000463 -0.000000624 0.000000454 -0.000001276 0.000004634 0.000007171 -0.000004102 0.000004618 0.000010605 -0.000000115 -0.000000613 0.000001407 0.000004944 -0.000001022 -0.000002574 0.000001055 -0.000006308 -0.000000096 0.000000041 -0.000006047 0.000002204 -0.000001721 -0.000002456 0.000000561 0.000001171 -0.000003491 0.000001002 0.000000357 -0.000008540 -0.000000056 -0.000000999 -0.000006015 0.000001681 0.000000620 -0.000008596 0.000002776 -0.000009478 0.000006832 0.000004381 -0.000009647 0.000004564 0.000003963 -0.000004605 0.000000824 0.000001512 204.13729999999993 AuxInfo=1/0/N:15,16,14,12,11,7,6,8,10,4,5,9,13,1,3,2/CRV:12.3,13.3,14.1,15.1/rA:38O1OO1CCCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s5s8;s4;s7;s11;s2s3s10;s12;s14;s2;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000102861 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:15,16,14,12,11,7,6,8,10,4,5,9,13,1,3,2/CRV:12.3,13.3,14.1,15.1/rA:38O1OO1CCCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s5s8;s4;s7;s11;s2s3s10;s12;s14;s2;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25066.inp" -scrdir="/scratch/" chk=000102861-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 000102861 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000063 0.084465 0.028076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.296899e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1128.0029676458 204 472 204 62 62 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:15,16,14,12,11,7,6,8,10,4,5,9,13,1,3,2/CRV:12.3,13.3,14.1,15.1/rA:38O1OO1CCCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s5s8;s4;s7;s11;s2s3s10;s12;s14;s2;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.707246 0.000000 5.874744 2.328182 0.000000 3.670601 3.693830 2.973961 0.000000 2.484699 4.076175 3.552502 1.558021 0.000000 3.642073 4.935165 4.458312 1.563804 2.461692 0.000000 3.118301 5.263409 4.176262 2.614353 1.559747 3.348510 0.000000 2.484571 5.285385 5.315850 2.468331 2.517727 1.546825 3.565440 0.000000 1.254841 4.944522 4.921762 2.457082 1.543959 2.434987 2.543102 1.536425 0.000000 4.417619 2.405107 2.477129 1.549831 2.580803 2.570354 3.899110 3.220781 3.317211 0.000000 4.473782 5.179220 3.650604 3.314791 2.588919 4.434661 1.545285 4.922396 3.919955 4.323980 0.000000 5.513330 6.668341 4.955967 4.659999 3.966793 5.566457 2.571002 6.079854 5.106445 5.792279 1.545106 0.000000 5.246941 1.397639 1.252961 2.550201 3.186193 3.927713 4.241083 4.577721 4.295130 1.520663 4.136763 5.601401 0.000000 6.872362 7.100772 5.227994 5.721055 5.167881 6.808130 3.956016 7.434896 6.452715 6.629299 2.579182 1.545950 6.113539 0.000000 8.015417 8.642064 6.721230 7.074465 6.508266 8.014968 5.147370 8.637094 7.678757 8.086568 3.958765 2.576541 7.631894 1.543952 0.000000 6.856407 1.484970 2.735971 4.926234 5.172933 6.290694 6.129624 6.688395 6.190267 3.780125 5.706595 7.074309 2.441437 7.200378 8.715720 0.000000 4.537094 4.041553 2.645478 1.104500 2.205263 2.213146 2.666829 3.412762 3.367506 2.158349 2.954598 4.149287 2.695810 5.073741 6.388504 5.069521 0.000000 2.768367 3.431390 3.236679 2.229339 1.108676 3.383633 2.164968 3.304102 2.165997 2.647128 2.705541 4.186573 2.812274 5.177486 6.606728 4.388391 2.823942 0.000000 4.569797 5.067571 4.737535 2.230320 3.432738 1.104293 4.395716 2.223693 3.390427 2.695578 5.351204 6.493334 4.130915 7.647895 8.863974 6.456080 2.733516 4.228759 0.000000 4.011513 5.828607 4.988724 2.197429 2.880798 1.105969 3.244054 2.184037 2.911135 3.488457 4.345681 5.216923 4.691945 6.519077 7.575770 7.103902 2.419249 3.942236 1.779581 0.000000 3.573971 5.955353 4.693290 2.752704 2.194355 3.070557 1.110052 3.505657 2.883749 4.246262 2.185262 2.771795 4.799662 4.236111 5.239921 6.902835 2.630953 3.081508 4.089111 2.613318 0.000000 2.734581 5.937410 5.094234 3.524524 2.178690 4.068490 1.107780 3.898095 2.635670 4.729385 2.180951 2.839746 5.078287 4.259035 5.299641 6.768296 3.739638 2.571507 5.162181 3.953331 1.780336 0.000000 2.901943 5.014897 5.504012 2.956825 3.133963 2.211580 4.426321 1.108838 2.155848 3.166241 5.684509 6.960369 4.561872 8.244924 9.523612 6.468994 4.001518 3.648053 2.470255 3.086796 4.514251 4.744302 0.000000 2.752942 6.386491 6.354853 3.433032 3.373264 2.248273 4.114975 1.103250 2.186865 4.299121 5.582378 6.560882 5.667034 8.003697 9.084156 7.788346 4.254198 4.223902 2.803987 2.459656 3.860612 4.275798 1.775123 0.000000 4.030716 2.426938 3.310809 2.217472 2.799941 2.884398 4.312547 3.000601 3.094603 1.104312 4.930141 6.440066 2.148828 7.350780 8.820550 3.904444 3.097107 2.703794 3.004234 3.937650 4.758788 4.947823 2.618915 4.079192 0.000000 5.292800 2.922814 2.934818 2.184469 3.526593 2.755696 4.746878 3.659503 4.134330 1.109146 5.149660 6.536192 2.126901 7.329688 8.746291 4.232392 2.538664 3.734898 2.431621 3.635094 4.901153 5.644667 3.515999 4.647867 1.777989 0.000000 4.523322 4.839099 3.603618 3.774123 2.842823 5.041699 2.174254 5.336352 4.145850 4.481648 1.110044 2.180565 4.041290 2.799759 4.244184 5.187537 3.597891 2.509709 5.947841 5.142596 3.093771 2.492040 5.955463 6.074906 4.944987 5.422709 0.000000 5.062021 4.691819 2.821638 2.978281 2.793787 4.239332 2.191572 5.027237 4.279188 3.836856 1.108187 2.183056 3.513296 2.818985 4.254621 5.185643 2.334135 2.932434 4.994209 4.201521 2.587740 3.100899 5.721599 5.787227 4.633214 4.519555 1.771063 0.000000 5.319706 7.273833 5.793053 5.231910 4.264419 6.013850 2.784720 6.276564 5.161682 6.409780 2.182912 1.110358 6.305215 2.180233 2.805666 7.707182 4.904116 4.453312 7.023484 5.649944 3.048553 2.600436 7.176107 6.645067 6.918492 7.235944 2.546316 3.099060 0.000000 5.806831 7.171259 5.330768 4.699029 4.244779 5.375369 2.816041 6.036551 5.289358 5.979809 2.181735 1.110554 5.975536 2.179658 2.800110 7.694753 4.072593 4.711758 6.250355 4.829003 2.558945 3.210813 7.001383 6.408034 6.705060 6.588567 3.097182 2.534221 1.776298 0.000000 6.891907 6.864401 5.208037 5.999070 5.294704 7.215184 4.233786 7.707881 6.583164 6.736605 2.807131 2.177810 6.057498 1.109223 2.181490 6.808064 5.477022 5.074269 8.075565 7.071275 4.761294 4.413376 8.427629 8.345069 7.361559 7.529131 2.569938 3.146840 2.530847 3.093132 0.000000 7.269846 6.744074 4.677087 5.533761 5.272507 6.687672 4.250555 7.509018 6.678593 6.320053 2.800335 2.178294 5.702772 1.108959 2.182745 6.781468 4.740594 5.294348 7.408028 6.431599 4.462156 4.795636 8.273528 8.154252 7.152415 6.900889 3.108418 2.584363 3.093708 2.536135 1.773768 0.000000 7.923989 9.145591 7.385423 7.498625 6.731549 8.368638 5.296258 8.815954 7.755453 8.572644 4.283137 2.841186 8.191326 2.198421 1.106530 9.260256 6.934954 6.814963 9.294770 7.916559 5.429819 5.215934 9.721401 9.185099 9.210213 9.312513 4.475641 4.819409 2.617236 3.157307 2.549860 3.109090 0.000000 8.960723 9.096411 7.146931 7.869166 7.363219 8.902597 6.087381 9.576085 8.608206 8.759949 4.776880 3.539517 8.149707 2.203654 1.105657 9.000982 7.137505 7.365496 9.708139 8.509729 6.240140 6.277043 10.421642 10.079427 9.521165 9.394980 4.926509 4.945046 3.819710 3.818538 2.526687 2.532043 1.787308 0.000000 8.264280 9.056903 7.019961 7.134782 6.719960 7.922058 5.316580 8.648825 7.844229 8.251281 4.283428 2.847431 7.933254 2.198704 1.106508 9.240859 6.370367 6.986269 8.723499 7.354418 5.175696 5.552565 9.594099 9.019103 9.047293 8.812920 4.810499 4.473582 3.174910 2.618128 3.108360 2.547800 1.785855 1.787042 0.000000 6.685196 2.133343 2.721748 5.014384 4.992474 6.486425 5.733751 6.843283 6.119909 4.148186 5.130340 6.409852 2.738424 6.422814 7.916540 1.102833 5.084753 4.108480 6.820636 7.204076 6.595183 6.291471 6.759228 7.921289 4.334483 4.785991 4.468401 4.713933 6.991647 7.138212 5.919672 6.079308 8.416607 8.160382 8.530210 0.000000 7.654395 2.134420 2.721710 5.270825 5.752923 6.625533 6.623241 7.236763 6.871046 4.120398 6.076237 7.362547 2.731028 7.359422 8.835818 1.102920 5.225656 5.098951 6.678970 7.379881 7.290772 7.375688 7.058209 8.337544 4.451255 4.340210 5.674036 5.384987 8.112867 7.899215 7.046064 6.786478 9.490862 9.044760 9.298039 1.797199 0.000000 7.288114 2.059850 3.800454 5.716482 5.891035 6.983461 6.951407 7.215193 6.730473 4.463049 6.629813 8.020401 3.318628 8.169275 9.682798 1.098712 5.993818 5.043052 7.104137 7.875436 7.766506 7.500681 6.852076 8.302837 4.346489 4.883340 6.036879 6.193412 8.579779 8.680697 7.706118 7.805805 10.174723 9.959160 10.251226 1.816640 1.817252 0.000000 C13H22O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:15,16,14,12,11,7,6,8,10,4,5,9,13,1,3,2/CRV:12.3,13.3,14.1,15.1/rA:38O1OO1CCCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s5s8;s4;s7;s11;s2s3s10;s12;s14;s2;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4773739 0.3052381 0.2134936 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= 9870 NPrTT= 49230 LenC2= 8852 LenP2D= 28416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.46D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -732.886624503552 -733.021007564370 -0.134383060817 -733.107527000034 -0.086519435665 -732.459941582191 0.647585417843 -733.253475047497 -0.793533465305 -733.300834172679 -0.047359125182 -733.305234794216 -0.004400621537 -733.305415791578 -0.000180997362 -733.305441293433 -0.000025501855 -733.305444778038 -0.000003484605 -733.305472137705 -0.000027359667 -733.305472306326 -0.000000168621 -733.305472229321 0.000000077005 -733.305472345664 -0.000000116343 -733.305472352093 -0.000000006429 -733.305472352257 -0.000000000165 -733.305472352313 -0.000000000056 -733.305472352333 -0.000000000020 -733.305472352 18 7.296103215900e+02 -3.965819377656e+03 1.374900616068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943027. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.80D-15 1.00D-09 XBig12= 1.47D+02 3.96D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.80D-15 1.00D-09 XBig12= 9.41D+01 3.54D+00. 114 vectors produced by pass 2 Test12= 8.80D-15 1.00D-09 XBig12= 1.37D-01 2.94D-02. 114 vectors produced by pass 3 Test12= 8.80D-15 1.00D-09 XBig12= 5.43D-05 7.49D-04. 52 vectors produced by pass 4 Test12= 8.80D-15 1.00D-09 XBig12= 2.86D-09 3.55D-06. 3 vectors produced by pass 5 Test12= 8.80D-15 1.00D-09 XBig12= 1.52D-13 3.51D-08. 1 vectors produced by pass 6 Test12= 8.80D-15 1.00D-09 XBig12= 1.85D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 512 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.657 7.215 151.012 -0.960 3.413 126.389 237.193 10.487 225.488 -11.570 -5.275 232.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2433.400S 2017-07-30T12:13:37.000+02:00 -18.81417 -18.76699 -18.75489 -10.03442 -9.98484 -9.95513 -9.92062 -9.91610 -9.90889 -9.90736 -9.90696 -9.89600 -9.88365 -9.88335 -9.88295 -9.87566 -1.01368 -0.95026 -0.93578 -0.77933 -0.72128 -0.70786 -0.68904 -0.65908 -0.64184 -0.60743 -0.58720 -0.53773 -0.51798 -0.50935 -0.50151 -0.47668 -0.46013 -0.43689 -0.42766 -0.41884 -0.41385 -0.40970 -0.39495 -0.38458 -0.37953 -0.37575 -0.37222 -0.35806 -0.34824 -0.34580 -0.34292 -0.33069 -0.32682 -0.31425 -0.30680 -0.30450 -0.29682 -0.29480 -0.28906 -0.27856 -0.27719 -0.26925 -0.26709 -0.26347 -0.23418 -0.19495 -0.06771 -0.05110 0.03622 0.06941 0.07964 0.08428 0.09110 0.09596 0.10261 0.10794 0.11398 0.12149 0.12825 0.13527 0.14002 0.14552 0.14892 0.15355 0.15911 0.16322 0.16774 0.17566 0.17721 0.17835 0.18072 0.18463 0.18998 0.19660 0.20531 0.20972 0.21203 0.21680 0.22519 0.22818 0.23460 0.24124 0.24340 0.24874 0.25400 0.26152 0.26742 0.27738 0.28220 0.28416 0.29497 0.30302 0.31511 0.31766 0.32701 0.33622 0.34485 0.35582 0.36178 0.36652 0.37488 0.38171 0.39849 0.40361 0.41494 0.42013 0.43255 0.44325 0.44596 0.46268 0.47025 0.47929 0.48199 0.49934 0.50479 0.50799 0.51467 0.52025 0.53749 0.55281 0.58504 0.59558 0.61770 0.65664 0.67741 0.70824 0.72001 0.74630 0.76497 0.76962 0.80611 0.82299 0.82986 0.83751 0.86452 0.87659 0.89662 0.89968 0.91538 0.93567 0.97266 0.98040 0.99356 1.02019 1.03029 1.03338 1.03527 1.04555 1.07088 1.08247 1.08627 1.09116 1.09259 1.10177 1.11590 1.14877 1.16454 1.16755 1.17659 1.19836 1.20559 1.21431 1.26714 1.30441 1.35352 1.39157 1.42567 1.43906 1.54948 1.66717 1.71278 1.73073 22.38923 22.43791 22.49894 22.52754 22.55811 22.58698 22.61451 22.64698 22.66303 22.67102 22.67507 22.69172 22.71279 41.49818 41.54563 41.56186 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.183726 -0.265075 -0.243201 -0.095138 -0.141687 -0.489351 -0.454823 -0.530932 0.078159 -0.559447 -0.375494 -0.351449 0.246534 -0.359269 -0.697106 -0.504181 0.259144 0.238589 0.224615 0.227002 0.202562 0.233376 0.250327 0.258366 0.251632 0.241708 0.187090 0.224646 0.187988 0.187106 0.195940 0.200894 0.209966 0.215452 0.209256 0.243080 0.241590 0.235857 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.183726 -0.265075 -0.243201 0.164005 0.096902 -0.037734 -0.018886 -0.022239 0.078159 -0.066107 0.036243 0.023645 0.246534 0.037565 -0.062432 0.216345 0.00000 -5.41462992e-01 6.98166502e-01 -7.96861352e-01 1.59656919e+02 7.21505668e+00 1.51011768e+02 -9.60334259e-01 3.41305629e+00 1.26388691e+02 -1.7646 -0.0002 0.0006 0.0008 3.0871 6.3951 12.6615 25.4439 38.2501 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.7768 25.0972 38.1739 48.8349 61.8589 79.2122 91.3845 101.2787 116.1719 132.2028 157.0846 161.1017 194.7548 210.7840 222.4043 249.9481 269.8392 317.0863 337.1269 383.7801 424.1630 463.1639 499.6634 534.8021 575.5043 612.1323 635.6091 688.6613 722.6564 745.9022 799.0342 806.9112 821.9688 838.1741 866.2313 887.8006 904.8448 942.1590 951.3497 970.5486 1000.4401 1006.7078 1027.5292 1046.5570 1055.8750 1069.9804 1079.3000 1106.3183 1112.4944 1116.1026 1122.2505 1148.0331 1153.1714 1156.7558 1168.5807 1194.5134 1214.1233 1220.6600 1247.2424 1254.8293 1255.6050 1275.2644 1289.0906 1290.1491 1301.8269 1309.0208 1312.7284 1326.9715 1346.5770 1355.9793 1360.4419 1386.5403 1421.9197 1435.2875 1443.1156 1452.5499 1461.8045 1463.4746 1464.3352 1471.0625 1475.3185 1478.1689 1480.7438 1488.3571 1640.0953 1652.8116 2950.8490 2958.8064 2965.6745 2970.9112 2971.5327 2984.6038 2989.4539 2990.5343 2992.2931 3004.2631 3005.5420 3011.1240 3025.7503 3035.3010 3044.6384 3062.2013 3064.6392 3067.7905 3070.2713 3076.8955 3107.7492 3151.1674 5.1677 4.5253 3.3459 3.4458 1.8228 4.1117 1.1471 2.9803 2.7583 1.7419 3.9082 2.8763 4.3880 2.5300 1.1680 2.6309 3.7250 2.8933 3.1098 3.4847 3.3381 3.3312 3.5336 2.3449 3.2744 4.7562 3.6971 3.7654 1.0807 1.1899 2.3185 2.0337 2.3514 3.4768 1.5577 2.1017 2.1996 2.6553 1.5269 2.6939 1.7383 2.9544 2.3757 1.6851 2.3033 2.5219 2.3659 1.9176 1.3334 2.1333 1.7630 1.4457 1.7198 3.0989 1.7497 1.5902 1.3569 1.4733 1.3435 1.3603 1.2887 1.4051 1.0596 1.2320 1.2669 1.3590 1.3219 1.5771 1.4458 1.5988 1.5219 1.2178 1.1898 1.0808 1.0873 1.0501 1.0752 1.0516 1.0713 1.0711 1.0440 1.0838 1.0790 1.0908 9.0420 12.0310 1.0591 1.0617 1.0603 1.0441 1.0522 1.0639 1.0708 1.0925 1.0812 1.0628 1.0297 1.0996 1.1026 1.0867 1.1031 1.0997 1.0962 1.1007 1.0992 1.0988 1.1046 1.1048 0.0000 0.0017 0.0029 0.0048 0.0041 0.0152 0.0056 0.0180 0.0219 0.0179 0.0568 0.0440 0.0981 0.0662 0.0340 0.0968 0.1598 0.1714 0.2082 0.3024 0.3538 0.4210 0.5198 0.3952 0.6390 1.0500 0.8800 1.0521 0.3325 0.3900 0.8721 0.7802 0.9360 1.4391 0.6886 0.9760 1.0610 1.3887 0.8142 1.4951 1.0251 1.7641 1.4778 1.0874 1.5130 1.7011 1.6238 1.3828 0.9723 1.5657 1.3082 1.1226 1.3474 2.4431 1.4078 1.3369 1.1785 1.2934 1.2314 1.2620 1.1970 1.3463 1.0374 1.2082 1.2651 1.3720 1.3421 1.6362 1.5446 1.7320 1.6596 1.3794 1.4173 1.3119 1.3342 1.3054 1.3536 1.3270 1.3534 1.3657 1.3388 1.3952 1.3939 1.4237 14.3302 19.3642 5.4334 5.4763 5.4944 5.4298 5.4741 5.5836 5.6381 5.7566 5.7040 5.6515 5.4802 5.8739 5.9476 5.8988 6.0247 6.0755 6.0661 6.1035 6.1051 6.1289 6.2856 6.4639 1.4515 2.8437 0.4175 0.9301 0.3359 3.4261 0.5564 0.7796 0.2515 0.0164 2.7383 2.5837 5.5365 0.1529 0.0012 6.3586 16.7980 1.1368 3.4201 2.6988 1.0735 3.1038 5.0115 1.1038 4.9229 0.7017 0.3317 10.5970 9.7625 0.9543 1.9601 15.4477 4.3421 1.6878 7.1638 6.3099 0.5591 18.6249 5.9192 9.6671 17.3777 4.6502 5.4987 2.3596 5.7025 1.2837 1.2305 40.3993 21.9609 111.4097 60.3275 3.6036 30.6591 69.2739 36.9121 18.8234 14.1369 10.1541 10.3017 6.5970 3.3568 12.4506 2.1422 2.0130 6.5041 4.0259 14.1463 16.2342 2.6382 2.1318 19.1661 11.4675 21.9619 18.6483 20.2958 14.3821 0.6407 12.8547 0.5322 1.8461 10.3607 13.1117 5.2485 23.7014 162.6501 176.7147 8.2463 0.3379 0.7407 109.3557 40.1876 13.5152 7.2520 1.2945 29.6100 30.0755 27.2297 2.2006 6.2075 4.1021 77.1580 23.4580 18.9587 96.4203 52.9572 26.0815 26.2643 15.8508 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 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