Gaussian 09 GINC-KIMIK2033 CBGUSER 000232462 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 132.1177 0 1 AuxInfo=1/0/N:11,8,9,10,6,7,3,4,5,1,2/E:(2,3,4)(5,6)(7,8)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s4s5;s2;s2;s2;s5;s1;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20792.inp" -scrdir="/scratch/" chk=000232462.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232462 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 12 8 9 10 6 13 14 7 15 16 6 7 11 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.5639 1.5431 1.5431 1.1182 1.5439 1.5394 1.5439 1.5343 1.1065 1.106 1.5343 1.106 1.1065 1.5421 1.5421 1.5331 1.1177 1.106 1.105 1.105 1.106 1.0944 1.0949 1.0941 1.0947 1.0947 1.0944 1.0944 1.0941 1.0949 1.095 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 8 8 9 1 1 1 6 6 13 1 1 1 7 7 15 6 6 6 7 7 11 3 3 3 5 5 18 4 4 4 5 5 20 2 2 2 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 5 5 5 31 31 32 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 12 4 12 12 8 9 10 9 10 10 6 13 14 13 14 14 7 15 16 15 16 16 7 11 17 11 17 17 5 18 19 18 19 19 5 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 112.4039 112.4019 107.0302 109.1394 107.822 107.8209 109.4628 111.6526 109.4653 109.0934 107.9975 109.0941 111.2728 109.889 110.1642 109.8065 109.5043 106.0698 111.2729 110.1632 109.8891 109.5051 109.8066 106.0699 110.0409 110.7487 108.3739 110.7487 108.3739 108.476 111.1402 109.9168 109.8438 109.8964 109.9392 105.9748 111.1398 109.8439 109.9169 109.9392 109.8966 105.9748 111.2088 111.6594 111.5264 107.222 107.415 107.5797 111.507 111.5071 111.3158 107.4305 107.4286 107.4284 111.2087 111.5266 111.6599 107.4147 107.2216 107.5799 111.3272 111.8036 111.3272 107.3744 107.4013 107.3743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 12 12 12 2 2 2 4 4 4 12 12 12 2 2 2 3 3 3 12 12 12 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 7 7 7 11 11 11 17 17 17 6 6 6 11 11 11 17 17 17 6 6 6 7 7 7 17 17 17 1 1 1 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 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 9 10 8 9 10 8 9 10 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 5 18 19 5 18 19 5 18 19 5 20 21 5 20 21 5 20 21 3 18 19 3 18 19 3 18 19 4 20 21 4 20 21 4 20 21 31 32 33 31 32 33 31 32 33 177.2961 -61.8024 59.1016 -59.0953 61.8061 -177.2899 59.0992 -179.9994 -59.0954 -177.2567 60.9039 -55.6115 57.3346 -64.5048 178.9798 -59.5279 178.6328 62.1173 177.2549 55.6094 -60.9055 -57.3352 -178.9807 64.5043 59.5279 -62.1176 -178.6326 -176.9256 63.3506 -57.0466 60.6323 -59.0915 -179.4887 -57.8201 -177.5439 62.059 60.0402 -60.0484 179.996 -178.8434 61.068 -58.8876 -61.0798 178.8316 58.876 176.9121 57.0334 -63.3645 57.8081 -62.0706 177.5316 -60.6438 179.4775 59.0797 -57.5618 64.3215 -179.4496 64.3254 -173.7913 -57.5623 -179.5904 -57.7071 58.5219 57.563 179.4505 -64.3204 179.5908 -58.5217 57.7074 -64.3245 57.5631 173.7921 55.9281 -65.9671 177.7602 178.7105 56.8154 -59.4573 -62.413 175.6919 59.4192 -55.9285 -177.7605 65.9667 -178.711 59.4571 -56.8157 62.4126 -59.4194 -175.6922 178.718 -61.1856 58.9107 -58.9114 61.185 -178.7187 59.9033 179.9996 -59.9041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 6105 NPrTT= 29700 LenC2= 5893 LenP2D= 20307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.63D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00244 0.00275 0.00328 0.00436 0.00473 0.00563 0.01754 0.01880 0.03421 0.03621 0.03806 0.03966 0.04317 0.04322 0.04528 0.04615 0.04743 0.04795 0.04828 0.05306 0.05309 0.05321 0.05422 0.05424 0.05480 0.05501 0.05511 0.05512 0.05682 0.05934 0.06209 0.06986 0.08167 0.08216 0.08235 0.08264 0.08747 0.08922 0.12173 0.13367 0.14425 0.14793 0.15309 0.15574 0.15793 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16085 0.16111 0.16523 0.17988 0.20451 0.26697 0.26973 0.27158 0.27731 0.28179 0.28253 0.28292 0.28564 0.29041 0.29846 0.30017 0.31767 0.31938 0.32851 0.32973 0.33024 0.33026 0.33084 0.33135 0.33160 0.33370 0.33822 0.34226 0.34239 0.34253 0.34256 0.34272 0.34300 0.34305 0.34323 0.34341 0.34344 0.35121 RFO step: Lambda=-1.21392705D-07. 1 2 0.00062046 0.00000022 0.00000015 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.98392 2.93619 2.93619 2.10792 2.93963 2.93488 2.93963 2.92544 2.09705 2.08999 2.92543 2.08999 2.09705 2.92577 2.92577 2.91629 2.10284 2.10009 2.09505 2.09505 2.10009 2.09118 2.08741 2.09216 2.08880 2.08880 2.09129 2.09118 2.09216 2.08740 2.09100 2.09308 2.09100 1.98989 1.98986 1.84409 1.90055 1.86513 1.86513 1.91613 1.95840 1.91616 1.89746 1.87626 1.89746 1.95366 1.90987 1.92858 1.89993 1.90425 1.86522 1.95366 1.92858 1.90987 1.90426 1.89993 1.86522 1.91119 1.95012 1.87920 1.95012 1.87920 1.89116 1.96047 1.90707 1.91810 1.89612 1.91763 1.86165 1.96047 1.91810 1.90707 1.91763 1.89613 1.86165 1.92446 1.95702 1.93816 1.87440 1.88192 1.88503 1.95049 1.95049 1.92172 1.88547 1.87626 1.87626 1.92445 1.93816 1.95702 1.88192 1.87440 1.88504 1.94389 1.93220 1.94389 1.87938 1.88234 1.87938 3.07244 -1.09870 1.01338 -1.01321 1.09884 -3.07227 1.02960 -3.14154 -1.02946 -3.06686 1.10856 -0.94066 0.97259 -1.13518 3.09879 -1.03623 3.13919 1.08997 3.06683 0.94062 -1.10859 -0.97260 -3.09881 1.13516 1.03622 -1.08999 -3.13921 -3.02348 1.17205 -0.93861 1.11133 -0.97632 -3.08698 -0.93981 -3.02747 1.14506 1.05764 -1.05772 3.14156 -3.10278 1.06505 -1.01887 -1.06516 3.10266 1.01875 3.02335 0.93849 -1.17218 0.93970 -1.14517 3.02735 -1.11144 3.08688 0.97621 -0.98996 1.11553 -3.13055 1.12357 -3.05413 -1.01702 -3.13006 -1.02457 1.01254 0.98998 3.13056 -1.11551 3.13008 -1.01252 1.02459 -1.12354 1.01704 3.05416 0.95025 -1.16153 3.09111 3.12037 1.00858 -1.02197 -1.08819 3.08321 1.05266 -0.95026 -3.09111 1.16153 -3.12037 1.02196 -1.00859 1.08818 -1.05267 -3.08321 3.11859 -1.07408 1.01643 -1.01644 1.07407 -3.11860 1.05107 3.14159 -1.05108 -0.00004 0.00004 0.00005 0.00004 0.00001 0.00011 0.00001 0.00003 0.00002 -0.00003 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00002 0.00001 0.00000 -0.00004 0.00004 0.00002 -0.00010 0.00008 0.00001 0.00004 -0.00005 -0.00010 0.00001 0.00008 -0.00014 -0.00028 0.00023 0.00005 0.00004 0.00010 -0.00008 -0.00008 -0.00012 0.00014 0.00007 0.00008 -0.00013 0.00022 -0.00028 0.00005 0.00006 0.00010 0.00000 -0.00004 0.00000 -0.00001 0.00007 -0.00001 0.00011 -0.00001 -0.00019 -0.00033 -0.00045 -0.00063 -0.00009 -0.00020 -0.00038 -0.00049 -0.00061 -0.00069 -0.00014 -0.00025 -0.00033 -0.00008 -0.00020 -0.00028 0.00055 0.00077 0.00068 0.00016 0.00037 0.00029 0.00009 0.00031 0.00022 -0.00035 -0.00014 -0.00024 -0.00026 -0.00006 -0.00016 0.00020 0.00040 0.00030 0.00006 -0.00001 0.00003 0.00030 0.00023 0.00026 -0.00008 -0.00015 -0.00012 0.00058 0.00046 0.00038 -0.00001 -0.00012 -0.00021 0.00045 0.00033 0.00025 -0.00011 -0.00012 -0.00001 0.00022 0.00021 0.00031 0.00007 0.00006 0.00016 0.00007 -0.00001 0.00008 -0.00011 -0.00020 -0.00010 -0.00026 -0.00035 -0.00025 0.00012 0.00016 0.00011 0.00016 0.00020 0.00014 0.00020 0.00023 0.00018 -0.00011 -0.00010 -0.00015 -0.00014 -0.00014 -0.00019 -0.00018 -0.00018 -0.00022 0.00007 0.00002 -0.00002 0.00003 -0.00002 -0.00006 0.00005 0.00000 -0.00004 2.98371 2.93638 2.93639 2.10805 2.93971 2.93530 2.93970 2.92558 2.09711 2.08990 2.92559 2.08989 2.09711 2.92577 2.92577 2.91638 2.10283 2.10011 2.09502 2.09502 2.10011 2.09119 2.08745 2.09221 2.08884 2.08884 2.09129 2.09119 2.09221 2.08746 2.09103 2.09314 2.09103 1.98976 1.98979 1.84448 1.90036 1.86514 1.86515 1.91652 1.95825 1.91648 1.89723 1.87616 1.89723 1.95377 1.91013 1.92846 1.89982 1.90411 1.86522 1.95377 1.92847 1.91013 1.90409 1.89983 1.86522 1.91111 1.95017 1.87918 1.95017 1.87918 1.89117 1.96047 1.90703 1.91814 1.89614 1.91753 1.86173 1.96048 1.91814 1.90703 1.91753 1.89614 1.86173 1.92432 1.95675 1.93839 1.87445 1.88196 1.88513 1.95041 1.95041 1.92161 1.88561 1.87633 1.87633 1.92432 1.93839 1.95674 1.88196 1.87446 1.88513 1.94389 1.93216 1.94389 1.87937 1.88240 1.87937 3.07254 -1.09871 1.01319 -1.01355 1.09839 -3.07290 1.02952 3.14145 -1.02984 -3.06735 1.10795 -0.94135 0.97245 -1.13543 3.09846 -1.03631 3.13899 1.08970 3.06738 0.94139 -1.10792 -0.97244 -3.09844 1.13545 1.03631 -1.08968 -3.13898 -3.02383 1.17191 -0.93885 1.11107 -0.97638 -3.08714 -0.93962 -3.02707 1.14536 1.05770 -1.05773 3.14158 -3.10248 1.06528 -1.01860 -1.06525 3.10251 1.01863 3.02393 0.93895 -1.17180 0.93969 -1.14529 3.02715 -1.11100 3.08721 0.97646 -0.99007 1.11541 -3.13056 1.12378 -3.05392 -1.01671 -3.12999 -1.02451 1.01270 0.99005 3.13055 -1.11543 3.12997 -1.01272 1.02449 -1.12380 1.01669 3.05390 0.95038 -1.16137 3.09122 3.12053 1.00878 -1.02182 -1.08799 3.08344 1.05284 -0.95037 -3.09121 1.16137 -3.12052 1.02182 -1.00877 1.08800 -1.05284 -3.08344 3.11865 -1.07406 1.01641 -1.01642 1.07406 -3.11865 1.05112 3.14159 -1.05112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000015 0.002808 0.000620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.898987e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 12 8 9 10 6 13 14 7 15 16 6 7 11 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.579 1.5538 1.5538 1.1155 1.5556 1.5531 1.5556 1.5481 1.1097 1.106 1.5481 1.106 1.1097 1.5483 1.5483 1.5432 1.1128 1.1113 1.1087 1.1087 1.1113 1.1066 1.1046 1.1071 1.1053 1.1053 1.1067 1.1066 1.1071 1.1046 1.1065 1.1076 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 8 8 9 1 1 1 6 6 13 1 1 1 7 7 15 6 6 6 7 7 11 3 3 3 5 5 18 4 4 4 5 5 20 2 2 2 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 5 5 5 31 31 32 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 12 4 12 12 8 9 10 9 10 10 6 13 14 13 14 14 7 15 16 15 16 16 7 11 17 11 17 17 5 18 19 18 19 19 5 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 114.0123 114.0108 105.6587 108.8933 106.8642 106.8638 109.7861 112.2078 109.7878 108.7165 107.502 108.7167 111.9365 109.4276 110.4994 108.858 109.1056 106.8694 111.9365 110.4994 109.4274 109.1062 108.8578 106.8694 109.5032 111.7336 107.6701 111.7335 107.6702 108.3555 112.3268 109.267 109.899 108.6399 109.872 106.6645 112.3264 109.899 109.2671 109.872 108.6402 106.6646 110.2632 112.1291 111.0485 107.3952 107.826 108.0045 111.7549 111.7549 110.1067 108.0296 107.5016 107.5015 110.263 111.0486 112.1293 107.8259 107.395 108.0046 111.3768 110.7071 111.3768 107.6806 107.8499 107.6807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 12 12 12 2 2 2 4 4 4 12 12 12 2 2 2 3 3 3 12 12 12 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 7 7 7 11 11 11 17 17 17 6 6 6 11 11 11 17 17 17 6 6 6 7 7 7 17 17 1 1 1 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 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 8 9 10 8 9 10 8 9 10 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 5 18 19 5 18 19 5 18 19 5 20 21 5 20 21 5 20 21 3 18 19 3 18 19 3 18 19 4 20 21 4 20 21 4 20 21 31 32 33 31 32 33 31 32 176.0377 -62.9508 58.0622 -58.0528 62.9587 -176.0283 58.9918 180.0033 -58.9837 -175.718 63.5158 -53.8957 55.7251 -65.0411 177.5474 -59.3714 179.8625 62.4509 175.7165 53.8936 -63.5178 -55.7257 -177.5487 65.04 59.371 -62.452 -179.8633 -173.2328 67.1533 -53.7786 63.6748 -55.9392 -176.8711 -53.8472 -173.4612 65.6069 60.5984 -60.6027 179.9978 -177.7762 61.0227 -58.3767 -61.0294 177.7695 58.3701 173.2253 53.7713 -67.1611 53.8409 -65.6132 173.4545 -63.681 176.865 55.9327 -56.7204 63.915 -179.367 64.3756 -174.9889 -58.271 -179.3391 -58.7036 58.0143 56.7216 179.3678 -63.9141 179.3405 -58.0132 58.7049 -64.3741 58.2722 174.9903 54.4456 -66.5509 177.1074 178.7838 57.7873 -58.5543 -62.3487 176.6548 60.3131 -54.446 -177.1076 66.5505 -178.7843 58.5542 -57.7877 62.3482 -60.3133 -176.6552 178.6818 -61.5405 58.2373 -58.2379 61.5398 -178.6824 60.222 179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1177 AuxInfo=1/0/N:11,8,9,10,6,7,3,4,5,1,2/E:(2,3,4)(5,6)(7,8)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s4s5;s2;s2;s2;s5;s1;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.563879 0.000000 1.543079 2.581918 0.000000 1.543073 2.581883 2.514662 0.000000 2.990334 4.458433 2.537532 2.537525 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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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.17435 0.81406 0.72103 0.58450 0.86124 0.85923 0.88795 -0.03114 -0.01520 0.10894 1.17438 0.81399 0.72494 0.49070 0.85992 0.85416 0.85262 0.02828 -0.08043 -0.06910 1.17426 0.81414 0.71981 0.64600 0.87342 0.89202 0.90489 0.09781 0.17078 0.20305 1.17426 0.81414 0.71981 0.64600 0.87343 0.89203 0.90488 0.09781 0.17077 0.20305 1.17433 0.81419 0.72516 0.52463 0.86253 0.86025 0.89131 -0.02851 0.01971 0.12620 1.17429 0.81416 0.72179 0.63624 0.87169 0.88795 0.90295 0.08977 0.15699 0.20164 1.17429 0.81416 0.72179 0.63624 0.87169 0.88794 0.90295 0.08977 0.15699 0.20164 1.17424 0.81421 0.72536 0.70547 0.91205 0.89393 0.91278 0.22546 0.17655 0.22778 1.17422 0.81423 0.72430 0.70729 0.92131 0.92565 0.87671 0.24160 0.24779 0.14497 1.17424 0.81421 0.72536 0.70547 0.91204 0.89394 0.91277 0.22546 0.17657 0.22778 1.17423 0.81427 0.72591 0.70257 0.88352 0.92182 0.91591 0.15879 0.23818 0.23322 0.51393 0.30136 0.51600 0.28051 0.51806 0.27504 0.51806 0.27505 0.51600 0.28050 0.51426 0.28992 0.51470 0.29191 0.51681 0.28793 0.51681 0.28793 0.51470 0.29192 0.51590 0.27197 0.51760 0.26188 0.51637 0.27005 0.51727 0.25995 0.51727 0.25995 0.51558 0.27218 0.51590 0.27198 0.51637 0.27005 0.51760 0.26188 0.51593 0.26831 0.51530 0.27145 0.51593 0.26831 0.0314 0.0000 0.0249 0.0401 -73.7684 -72.7328 -71.7307 0.0000 -0.2604 0.0000 -1.0244 0.0111 1.0133 0.0000 -0.2604 0.0000 4.9040 -0.0053 -5.7703 -4.2067 -0.0015 2.0292 -3.7377 -0.0013 1.5270 0.0000 -2322.0556 -569.9469 -312.9496 -0.0058 -9.7505 -0.0091 -0.0030 -13.3965 -0.0034 -484.7557 -441.6907 -149.5521 -0.0009 -5.0681 -0.0024 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 0 132.1177 AuxInfo=1/0/N:11,8,9,10,6,7,3,4,5,1,2/E:(2,3,4)(5,6)(7,8)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s4s5;s2;s2;s2;s5;s1;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.579022 0.000000 1.553765 2.627595 0.000000 1.553763 2.627571 2.528204 0.000000 3.040315 4.541494 2.571899 2.571892 0.000000 2.570582 3.996508 1.548074 2.964760 1.548253 0.000000 2.570579 3.996490 2.964765 1.548073 1.548252 2.528784 0.000000 2.564393 1.555583 3.974670 3.074767 5.422730 5.129384 4.468252 0.000000 2.599834 1.553071 3.171167 3.171216 4.988863 4.613231 4.613267 2.526330 0.000000 2.564422 1.555585 3.074929 3.974669 5.422830 4.468393 5.129401 2.509017 2.526335 0.000000 4.462551 6.012094 3.942416 3.942410 1.543237 2.558937 2.558935 6.805210 6.531049 6.805305 0.000000 1.115461 2.165261 2.159637 2.159630 3.356034 2.769493 2.769480 2.732838 3.520846 2.732804 4.547339 0.000000 2.189212 2.900130 1.109710 2.800596 2.842135 2.176817 3.369268 4.329264 2.854875 3.490227 4.264332 3.084751 0.000000 2.200215 2.840388 1.105975 3.500183 3.518194 2.177272 3.971289 4.257898 3.479422 2.680585 4.731683 2.513668 1.779592 0.000000 2.200214 2.840341 3.500186 1.105977 3.518196 3.971297 2.177280 2.680369 3.479482 4.257821 4.731689 2.513668 3.817684 4.362032 0.000000 2.189206 2.900112 2.800582 1.109709 2.842109 3.369243 2.176813 3.490042 2.854937 4.329305 4.264309 3.084743 2.615233 3.817675 1.779592 0.000000 3.407285 4.714133 2.808350 2.808338 1.112774 2.163621 2.163621 5.690809 4.804000 5.690939 2.168277 4.013487 2.623602 3.805198 3.805188 2.623569 0.000000 2.841536 4.282053 2.183328 3.377003 2.175313 1.111317 2.806022 5.241774 5.202489 4.570523 2.771217 2.580671 3.093043 2.497473 4.205831 4.053706 3.079819 0.000000 3.528189 4.808869 2.189510 3.972666 2.189321 1.108651 3.495680 6.075008 5.248074 5.099211 2.795604 3.780390 2.501041 2.501394 5.021492 4.197794 2.497373 1.780664 0.000000 3.528186 4.808845 3.972673 2.189509 2.189319 3.495680 1.108651 5.099024 5.248129 6.075014 2.795600 3.780374 4.197826 5.021488 2.501396 2.501044 2.497373 3.818477 4.346228 0.000000 2.841527 4.282029 3.377000 2.183330 2.175316 2.806023 1.111317 4.570418 5.202517 5.241745 2.771222 2.580650 4.053722 4.205810 2.497493 3.093042 3.079822 2.625268 3.818480 1.780665 0.000000 3.530745 2.199270 4.804976 4.124560 6.460771 6.080167 5.557984 1.106607 2.797666 2.693241 7.873356 3.712484 5.065422 4.933344 3.722222 4.401549 6.665327 6.206129 6.963339 6.167911 5.675107 0.000000 2.890512 2.221386 4.353951 2.806626 5.351446 5.374011 4.218731 1.104608 2.761491 3.495076 6.707670 3.203293 4.577959 4.868196 2.140767 3.081657 5.528463 5.581824 6.361431 4.628243 4.433009 1.782026 0.000000 2.765805 2.209673 4.218601 3.332696 5.507662 5.167932 4.473945 1.107122 3.503806 2.804259 6.750995 2.469737 4.813233 4.432777 2.847350 4.030787 5.977379 5.045176 6.167219 5.151135 4.301988 1.788966 1.789379 0.000000 2.875569 2.215029 2.859227 3.563442 4.830477 4.309869 4.806141 3.508344 1.105348 2.796509 6.349606 3.865520 2.267111 3.061345 4.144317 3.133441 4.520793 5.031742 4.733232 5.493537 5.478595 3.803981 3.803950 4.382455 0.000000 2.875603 2.215028 3.563400 2.859324 4.830495 4.806118 4.309952 2.796447 1.105347 3.508346 6.349629 3.865572 3.133357 4.144264 3.061476 2.267199 4.520785 5.478600 5.493479 4.733338 5.031833 3.189276 2.575015 3.804342 1.788825 0.000000 3.557817 2.195089 4.172049 4.172098 6.091486 5.659998 5.660035 2.750078 1.106661 2.750029 7.632555 4.344426 3.869940 4.304998 4.305062 3.870004 5.903047 6.193629 6.265332 6.265392 6.193659 2.562426 3.060294 3.787875 1.783881 1.783880 0.000000 3.530758 2.199269 4.124731 4.804941 6.460859 5.558129 6.080147 2.693186 2.797721 1.106607 7.873437 3.712423 4.401764 3.722465 4.933206 5.065446 6.665458 5.675207 6.168122 6.963300 6.206052 2.402862 3.702129 3.091494 3.189441 3.803990 2.562435 0.000000 2.765787 2.209677 3.332811 4.218536 5.507692 4.474037 5.167871 2.804316 3.503809 1.107122 6.751018 2.469653 4.030918 2.847542 4.432645 4.813210 5.977438 4.302051 5.151281 6.167140 5.045068 3.091658 3.846647 2.645780 3.804360 4.382458 3.787861 1.788966 0.000000 2.890614 2.221389 2.806898 4.354063 5.351697 4.219001 5.374168 3.495070 2.761449 1.104607 6.707922 3.203322 3.081964 2.141077 4.868225 4.578112 5.528754 4.433217 4.628564 6.361586 5.581923 3.702135 4.382345 3.846622 2.575037 3.803943 3.060134 1.782023 1.789380 0.000000 5.099841 6.608170 4.766596 4.265945 2.202448 3.527438 2.814192 7.264508 7.025670 7.567193 1.106508 5.244729 4.968182 5.657818 4.920239 4.472678 2.524352 3.796054 3.809075 2.595211 3.116787 8.345402 7.004648 7.243506 6.914218 6.678850 8.124039 8.599141 7.563150 7.543706 0.000000 4.636895 6.215766 4.260061 4.260055 2.194805 2.830666 2.830659 6.891240 6.968365 6.891307 1.107611 4.449035 4.821436 4.920775 4.920785 4.821415 3.098383 2.585473 3.173220 3.173208 2.585472 7.972481 6.869308 6.658316 6.874715 6.874753 8.043988 7.972525 6.658313 6.869521 1.787626 0.000000 5.099840 6.608176 4.265949 4.766589 2.202448 2.814190 3.527436 7.567114 7.025654 7.264639 1.106508 5.244730 4.472697 4.920233 5.657821 4.968156 2.524356 3.116774 2.595211 3.809074 3.796056 8.599084 7.543462 7.563151 6.678809 6.914212 8.124021 8.345534 7.243570 7.004938 1.788661 1.787626 0.000000 2.1748637 0.5894327 0.5349409 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= 153 153 153 153 153 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 6105 NPrTT= 29700 LenC2= 5877 LenP2D= 20212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.80D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 153 153 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -431.386845003105 -431.493226658610 -0.106381655505 -431.751228968011 -0.258002309401 -431.752663170199 -0.001434202188 -431.754697096974 -0.002033926775 -431.754710766677 -0.000013669703 -431.754712506876 -0.000001740199 -431.754510016193 0.000202490683 -431.754510631664 -0.000000615471 -431.754510633980 -0.000000002316 -431.754510643150 -0.000000009170 -431.754510643645 -0.000000000494 -431.754510643643 0.000000000002 -431.754510643650 -0.000000000007 -431.754510644 14 4.296244235297e+02 -2.371716673866e+03 8.246112878409e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181552. IVT= 91612 IEndB= 91612 NGot= 939524096 MDV= 868204405 LenX= 868204405 LenY= 868180248 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23616597e-02 -1.78853083e-06 9.78315069e-03 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 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 0.002951956 -0.000002425 0.003218655 0.003171186 0.000000187 -0.005306775 0.002013978 -0.005623754 -0.004140681 0.002010473 0.005626195 -0.004138885 -0.005125894 0.000000332 -0.002974861 -0.000925593 -0.002224164 0.005243911 -0.000926088 0.002224236 0.005244829 0.000105545 0.000542845 0.002174273 -0.001382976 -0.000001146 0.000898368 0.000099828 -0.000540780 0.002177546 -0.001325996 -0.000000173 0.004073988 0.000202055 -0.000001353 0.002420191 -0.001707912 0.001105051 0.001085143 -0.001004670 -0.000232451 -0.000492884 -0.001010587 0.000232176 -0.000492037 -0.001707737 -0.001104763 0.001085768 0.000955260 0.000000107 -0.003538246 -0.000056642 0.001934203 -0.002845724 -0.001812414 -0.001645515 0.001397719 -0.001812574 0.001645282 0.001397653 -0.000056636 -0.001934196 -0.002845587 0.007747017 -0.001134173 0.001752625 -0.001093245 0.005435397 0.002631654 -0.002039038 -0.000474587 -0.008322884 -0.001651223 -0.005683241 0.003305308 -0.001651737 0.005683441 0.003305812 0.007705767 -0.000000345 0.000234754 0.007746424 0.001135677 0.001752491 -0.002040743 0.000475147 -0.008322760 -0.001096669 -0.005437223 0.002631898 -0.003704738 0.006328311 0.002592689 0.001128479 0.000000262 -0.007796406 -0.003704855 -0.006328561 0.002592456 0.008322884 0.003262589 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -431.757966811614 -431.757986059242 -0.000019247628 -431.757986049503 0.000000009739 -431.757986082837 -0.000000033333 -431.757986083570 -0.000000000733 -431.757986083583 -0.000000000013 -431.757986083612 -0.000000000029 -431.757986084 7 4.292227693340e+02 -2.357579729047e+03 8.177905786600e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181552. IVT= 91612 IEndB= 91612 NGot= 939524096 MDV= 868204405 LenX= 868204405 LenY= 868180248 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= 11935 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 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 -9.903966 -9.889175 -9.887873 -9.879704 -9.879696 -9.878183 -9.878168 -9.873695 -9.872702 -9.872690 -9.872328 -0.753539 -0.722388 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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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.17438 0.81406 0.72095 0.59379 0.85370 0.85388 0.88915 -0.02955 -0.01123 0.09505 1.17442 0.81400 0.72428 0.50623 0.85184 0.84804 0.84701 0.03870 -0.07228 -0.05915 1.17428 0.81415 0.71967 0.65373 0.86647 0.88978 0.90307 0.09327 0.17170 0.20502 1.17428 0.81415 0.71967 0.65373 0.86647 0.88978 0.90307 0.09327 0.17170 0.20502 1.17434 0.81419 0.72504 0.52932 0.85693 0.85739 0.89393 -0.02782 0.01958 0.13354 1.17431 0.81417 0.72157 0.64105 0.86547 0.88557 0.89998 0.08797 0.15348 0.19780 1.17431 0.81417 0.72157 0.64105 0.86547 0.88557 0.89998 0.08797 0.15348 0.19780 1.17428 0.81424 0.72413 0.71285 0.90406 0.88834 0.90550 0.22309 0.17618 0.22591 1.17426 0.81425 0.72305 0.71485 0.91266 0.91867 0.87099 0.23220 0.25106 0.14676 1.17428 0.81424 0.72413 0.71284 0.90405 0.88835 0.90550 0.22308 0.17620 0.22590 1.17426 0.81429 0.72433 0.71159 0.87707 0.91537 0.90909 0.15726 0.23680 0.22880 0.51493 0.31310 0.51433 0.28814 0.51745 0.27509 0.51745 0.27509 0.51433 0.28814 0.51614 0.29136 0.51266 0.30143 0.51511 0.29205 0.51511 0.29205 0.51266 0.30143 0.51119 0.28229 0.51335 0.26956 0.51125 0.27944 0.51280 0.26820 0.51280 0.26820 0.51091 0.28264 0.51119 0.28229 0.51125 0.27944 0.51335 0.26957 0.51113 0.27691 0.51036 0.28231 0.51113 0.27691 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 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 0.045812 0.326915 -0.491148 -0.491145 0.023569 -0.441368 -0.441370 -0.748564 -0.758746 -0.748562 -0.748868 0.171970 0.197528 0.207461 0.207461 0.197528 0.192502 0.185906 0.192836 0.192835 0.185905 0.206525 0.217087 0.209315 0.219005 0.219001 0.206452 0.206525 0.209315 0.217085 0.211955 0.207324 0.211955 0.00000 1.52478779e-02 -6.06824753e-07 9.11457542e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0388 0.0000 0.0232 0.0452 -73.5906 -72.8029 -72.0556 0.0000 -0.4098 0.0000 -0.7742 0.0134 0.7608 0.0000 -0.4098 0.0000 5.1215 -0.0054 -6.3829 -4.1483 -0.0014 2.0316 -3.8846 -0.0013 1.6239 -0.0001 -2399.0351 -573.0347 -317.9491 -0.0063 -20.4331 -0.0100 -0.0006 -19.5986 -0.0009 -498.7043 -459.1409 -151.1726 -0.0006 -6.8402 -0.0020 0 -431.7579861 6.265E-9 3.146E-5 -0.5755865,0.0099866,0.5655999,0.0000141,-0.3046939,-0.0000048 C01 [X(C11H22)] 0.0152479 -0.0000006 0.0091146 @ 0.000141165 0.000000075 -0.000039327 -0.000144624 0.000000902 -0.000115093 0.000025314 -0.000008252 0.000030914 0.000023182 0.000009823 0.000030743 0.000009578 -0.000000318 0.000020133 -0.000027441 -0.000018310 -0.000003555 -0.000026921 0.000018871 -0.000002549 0.000052505 -0.000007793 -0.000024308 0.000039677 -0.000000496 0.000129271 0.000049115 0.000008492 -0.000023781 -0.000015160 -0.000000193 0.000016611 -0.000026619 -0.000000355 -0.000042792 -0.000010939 -0.000022993 0.000019666 -0.000018240 0.000024842 0.000001410 -0.000021627 -0.000027085 0.000001739 -0.000010496 0.000023503 0.000021016 0.000003558 0.000000140 0.000002955 0.000003304 -0.000000217 -0.000005326 -0.000002939 0.000013139 0.000007951 -0.000003101 -0.000013093 0.000007832 0.000003293 0.000000053 -0.000005160 -0.000002484 -0.000013239 0.000000378 -0.000014629 -0.000002987 0.000019033 0.000002966 0.000008190 -0.000019609 -0.000003282 -0.000012777 -0.000008155 -0.000004103 0.000013066 -0.000007847 0.000001267 0.000000079 -0.000019102 -0.000002665 0.000012957 0.000000812 0.000002997 -0.000007872 -0.000019324 -0.000016727 0.000001907 0.000019160 -0.000001866 0.000010212 0.000007701 -0.000002075 -0.000000036 -0.000009081 -0.000001982 -0.000010237 0.000007684 132.1177 AuxInfo=1/0/N:11,8,9,10,6,7,3,4,5,1,2/E:(2,3,4)(5,6)(7,8)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s4s5;s2;s2;s2;s5;s1;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000232462 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:11,8,9,10,6,7,3,4,5,1,2/E:(2,3,4)(5,6)(7,8)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s4s5;s2;s2;s2;s5;s1;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21210.inp" -scrdir="/scratch/" chk=000232462-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 000232462 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 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 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 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 (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| 0.000176 0.000034 0.007983 0.002584 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.572195e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.8083744660 154 352 154 44 44 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 33 33 33 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 0 132.1177 AuxInfo=1/0/N:11,8,9,10,6,7,3,4,5,1,2/E:(2,3,4)(5,6)(7,8)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s4s5;s2;s2;s2;s5;s1;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.579022 0.000000 1.553765 2.627595 0.000000 1.553763 2.627571 2.528205 0.000000 3.040314 4.541493 2.571899 2.571892 0.000000 2.570582 3.996508 1.548074 2.964761 1.548254 0.000000 2.570580 3.996491 2.964765 1.548074 1.548252 2.528785 0.000000 2.564393 1.555583 3.974670 3.074767 5.422729 5.129384 4.468253 0.000000 2.599834 1.553070 3.171166 3.171215 4.988862 4.613230 4.613267 2.526330 0.000000 2.564422 1.555586 3.074928 3.974669 5.422829 4.468392 5.129402 2.509017 2.526335 0.000000 4.462551 6.012095 3.942417 3.942411 1.543238 2.558938 2.558935 6.805210 6.531049 6.805305 0.000000 1.115461 2.165261 2.159638 2.159630 3.356034 2.769494 2.769481 2.732838 3.520845 2.732804 4.547340 0.000000 2.189212 2.900131 1.109709 2.800596 2.842134 2.176816 3.369269 4.329264 2.854875 3.490227 4.264332 3.084751 0.000000 2.200215 2.840389 1.105975 3.500184 3.518194 2.177271 3.971290 4.257898 3.479422 2.680584 4.731683 2.513668 1.779591 0.000000 2.200214 2.840341 3.500186 1.105977 3.518196 3.971297 2.177280 2.680368 3.479482 4.257821 4.731689 2.513667 3.817684 4.362032 0.000000 2.189206 2.900113 2.800582 1.109708 2.842108 3.369242 2.176813 3.490043 2.854937 4.329305 4.264309 3.084742 2.615233 3.817675 1.779592 0.000000 3.407285 4.714133 2.808350 2.808338 1.112774 2.163621 2.163620 5.690808 4.804000 5.690939 2.168277 4.013487 2.623602 3.805198 3.805187 2.623568 0.000000 2.841536 4.282053 2.183329 3.377004 2.175314 1.111318 2.806022 5.241773 5.202489 4.570522 2.771218 2.580671 3.093043 2.497473 4.205831 4.053706 3.079820 0.000000 3.528189 4.808870 2.189511 3.972667 2.189320 1.108651 3.495681 6.075009 5.248074 5.099211 2.795605 3.780391 2.501041 2.501395 5.021492 4.197794 2.497373 1.780664 0.000000 3.528185 4.808844 3.972673 2.189509 2.189319 3.495681 1.108651 5.099024 5.248128 6.075013 2.795600 3.780374 4.197826 5.021488 2.501395 2.501043 2.497373 3.818477 4.346228 0.000000 2.841528 4.282030 3.377001 2.183330 2.175317 2.806024 1.111318 4.570419 5.202517 5.241745 2.771222 2.580651 4.053722 4.205810 2.497493 3.093042 3.079822 2.625268 3.818480 1.780665 0.000000 3.530744 2.199270 4.804976 4.124560 6.460770 6.080166 5.557984 1.106606 2.797665 2.693241 7.873356 3.712483 5.065422 4.933344 3.722222 4.401550 6.665326 6.206128 6.963339 6.167911 5.675107 0.000000 2.890512 2.221386 4.353951 2.806625 5.351446 5.374011 4.218731 1.104609 2.761491 3.495077 6.707670 3.203293 4.577959 4.868196 2.140766 3.081657 5.528463 5.581824 6.361431 4.628242 4.433008 1.782026 0.000000 2.765805 2.209673 4.218601 3.332696 5.507662 5.167932 4.473945 1.107121 3.503805 2.804259 6.750995 2.469737 4.813233 4.432777 2.847350 4.030787 5.977379 5.045176 6.167219 5.151134 4.301988 1.788966 1.789378 0.000000 2.875569 2.215029 2.859226 3.563442 4.830477 4.309868 4.806141 3.508344 1.105349 2.796509 6.349606 3.865520 2.267112 3.061345 4.144317 3.133442 4.520793 5.031742 4.733233 5.493537 5.478596 3.803981 3.803951 4.382455 0.000000 2.875603 2.215028 3.563400 2.859323 4.830494 4.806119 4.309953 2.796448 1.105347 3.508346 6.349630 3.865572 3.133357 4.144265 3.061476 2.267200 4.520785 5.478601 5.493480 4.733338 5.031834 3.189276 2.575015 3.804342 1.788826 0.000000 3.557816 2.195088 4.172048 4.172097 6.091485 5.659997 5.660035 2.750078 1.106661 2.750029 7.632554 4.344425 3.869940 4.304997 4.305061 3.870003 5.903046 6.193629 6.265332 6.265391 6.193658 2.562425 3.060294 3.787874 1.783881 1.783880 0.000000 3.530758 2.199269 4.124730 4.804941 6.460859 5.558128 6.080148 2.693186 2.797722 1.106607 7.873437 3.712423 4.401764 3.722465 4.933206 5.065447 6.665458 5.675206 6.168122 6.963299 6.206053 2.402862 3.702130 3.091494 3.189441 3.803991 2.562435 0.000000 2.765787 2.209677 3.332810 4.218536 5.507691 4.474036 5.167871 2.804315 3.503809 1.107122 6.751017 2.469653 4.030917 2.847542 4.432644 4.813210 5.977438 4.302050 5.151281 6.167140 5.045067 3.091658 3.846647 2.645780 3.804360 4.382458 3.787861 1.788966 0.000000 2.890614 2.221389 2.806897 4.354063 5.351696 4.219000 5.374168 3.495070 2.761448 1.104607 6.707922 3.203322 3.081964 2.141077 4.868225 4.578112 5.528753 4.433216 4.628564 6.361585 5.581924 3.702135 4.382345 3.846622 2.575037 3.803943 3.060133 1.782023 1.789380 0.000000 5.099841 6.608170 4.766597 4.265945 2.202449 3.527438 2.814192 7.264508 7.025669 7.567193 1.106508 5.244729 4.968182 5.657818 4.920239 4.472677 2.524352 3.796054 3.809075 2.595211 3.116786 8.345401 7.004648 7.243506 6.914218 6.678851 8.124039 8.599141 7.563150 7.543705 0.000000 4.636896 6.215767 4.260061 4.260056 2.194806 2.830666 2.830659 6.891240 6.968365 6.891307 1.107611 4.449036 4.821436 4.920775 4.920785 4.821415 3.098384 2.585473 3.173220 3.173208 2.585472 7.972481 6.869308 6.658316 6.874716 6.874754 8.043988 7.972525 6.658313 6.869521 1.787626 0.000000 5.099840 6.608177 4.265950 4.766590 2.202449 2.814190 3.527436 7.567114 7.025654 7.264639 1.106508 5.244730 4.472697 4.920233 5.657821 4.968156 2.524356 3.116774 2.595210 3.809074 3.796057 8.599084 7.543462 7.563151 6.678810 6.914213 8.124021 8.345535 7.243569 7.004938 1.788662 1.787626 0.000000 C11H22 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 0 132.1177 AuxInfo=1/0/N:11,8,9,10,6,7,3,4,5,1,2/E:(2,3,4)(5,6)(7,8)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s4s5;s2;s2;s2;s5;s1;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1748633 0.5894327 0.5349408 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= 6105 NPrTT= 29700 LenC2= 5877 LenP2D= 20212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.80D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -431.406456927105 -431.508014992416 -0.101558065311 -431.755201963492 -0.247186971076 -431.756052250803 -0.000850287312 -431.758017635902 -0.001965385099 -431.758030280131 -0.000012644228 -431.758031712645 -0.000001432514 -431.757991490891 0.000040221754 -431.757991948786 -0.000000457895 -431.757991949604 -0.000000000818 -431.757991958843 -0.000000009239 -431.757991959231 -0.000000000389 -431.757991959239 -0.000000000008 -431.757991959228 0.000000000011 -431.757991959 14 4.292227528870e+02 -2.357579684737e+03 8.177905654252e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181816. IVT= 91876 IEndB= 91876 NGot= 939524096 MDV= 868204141 LenX= 868204141 LenY= 868179984 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= 11935 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73099412. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 4.84D-15 1.00D-09 XBig12= 1.00D+02 2.62D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.84D-15 1.00D-09 XBig12= 5.25D+00 4.22D-01. 99 vectors produced by pass 2 Test12= 4.84D-15 1.00D-09 XBig12= 1.01D-02 1.26D-02. 99 vectors produced by pass 3 Test12= 4.84D-15 1.00D-09 XBig12= 2.37D-06 1.48D-04. 36 vectors produced by pass 4 Test12= 4.84D-15 1.00D-09 XBig12= 1.46D-10 1.23D-06. 3 vectors produced by pass 5 Test12= 4.84D-15 1.00D-09 XBig12= 8.71D-15 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 435 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.672 0.000 109.965 -0.193 0.000 101.330 184.079 0.000 177.279 -0.120 0.000 179.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1548.200S 2017-12-20T05:10:16.000+01:00 -9.90397 -9.88917 -9.88788 -9.87970 -9.87970 -9.87818 -9.87817 -9.87369 -9.87270 -9.87269 -9.87233 -0.75354 -0.72239 -0.66672 -0.65675 -0.60623 -0.60483 -0.59425 -0.53387 -0.52335 -0.48610 -0.46235 -0.41429 -0.39807 -0.38039 -0.37888 -0.37825 -0.37142 -0.35416 -0.35325 -0.33192 -0.32664 -0.32172 -0.31627 -0.30792 -0.29371 -0.28773 -0.28755 -0.28223 -0.27014 -0.26639 -0.25697 -0.24091 -0.23724 0.07726 0.09139 0.10329 0.10569 0.10702 0.11291 0.12030 0.12700 0.13122 0.13161 0.13930 0.15832 0.16026 0.16204 0.16683 0.17250 0.17378 0.17897 0.18021 0.19628 0.19924 0.20090 0.20311 0.20680 0.21178 0.22652 0.23076 0.23332 0.24687 0.24795 0.26114 0.26754 0.27310 0.29215 0.30119 0.30159 0.30443 0.32458 0.32882 0.33133 0.33767 0.35049 0.36833 0.37572 0.38433 0.38770 0.40116 0.40724 0.41387 0.42585 0.43790 0.46348 0.48232 0.48508 0.50836 0.51022 0.52870 0.54534 0.56564 0.57521 0.58480 0.60262 0.71900 0.72203 0.74004 0.81250 0.83419 0.85831 0.88762 0.94473 0.95995 0.96879 0.97978 0.98027 1.03332 1.04243 1.05039 1.07589 1.07961 1.08775 1.09276 1.09704 1.11384 1.13649 1.15393 1.15592 1.17967 1.18039 1.22260 1.23480 1.25660 1.26152 1.28735 1.31416 1.33204 1.33663 1.45153 1.49728 1.50927 22.46330 22.55176 22.62325 22.62646 22.65832 22.66035 22.66608 22.69106 22.70267 22.71820 22.72915 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 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 0.045787 0.326936 -0.491140 -0.491138 0.023582 -0.441369 -0.441371 -0.748577 -0.758766 -0.748575 -0.748854 0.171958 0.197530 0.207462 0.207462 0.197529 0.192498 0.185901 0.192837 0.192837 0.185901 0.206525 0.217092 0.209314 0.219017 0.219013 0.206453 0.206526 0.209314 0.217090 0.211953 0.207320 0.211952 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 0.217745 0.326936 -0.086148 -0.086147 0.216080 -0.062630 -0.062633 -0.115646 -0.114283 -0.115645 -0.117630 0.00000 1.54003062e-02 -5.07388378e-08 8.84683258e-03 1.36672164e+02 -3.25352813e-06 1.09965191e+02 -1.92724031e-01 -1.33304395e-05 1.01330075e+02 -40.3675 -18.0409 -0.0009 -0.0009 -0.0006 14.4681 17.0682 73.2495 164.3552 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.2011 73.0883 164.3133 188.7059 199.6922 205.5071 227.2165 228.5545 230.7505 271.8423 290.6315 310.4686 332.5594 371.4079 415.3853 429.5632 440.9005 461.1793 494.7089 553.9600 741.0938 772.9860 783.5591 829.0136 886.2108 909.0203 913.5016 922.0379 923.3418 931.9528 951.6297 981.1122 993.5621 1010.4061 1029.1151 1048.0809 1060.6390 1088.6878 1107.9468 1133.4406 1163.1104 1196.0723 1220.2442 1228.8447 1234.7830 1249.3993 1260.1414 1293.6899 1301.4040 1304.0730 1309.9263 1331.0322 1338.6788 1346.6839 1363.8630 1370.1184 1375.6417 1385.1217 1400.0646 1456.0587 1457.5153 1461.0979 1464.2094 1465.8204 1466.9937 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