Gaussian 09 GINC-KIMIK2133 CBGUSER 000020402 EM64L-G09RevD.01 26-Apr-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 164.11649999999997 0 1 AuxInfo=1/0/N:9,10,13,11,6,12,3,8,5,4,7,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3/rA:29OOCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s1s4;s5;s3;s3;s7s8;s2s5;s8;s3;s6;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11036.inp" -scrdir="/scratch/" chk=000020402.chk nprocshared=8 mem=31GB #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 000020402 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 16 16 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 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 7 28 12 29 4 9 10 14 6 7 6 8 12 15 11 11 13 16 17 18 19 20 21 22 23 24 25 26 27 1.3627 0.9715 1.4218 0.9723 1.4935 1.5398 1.5397 1.0943 1.3949 1.3949 1.3948 1.3949 1.4933 1.0872 1.395 1.3949 1.4934 1.0953 1.0956 1.0958 1.0957 1.0955 1.0953 1.0873 1.0961 1.0936 1.0958 1.0948 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 4 4 4 9 9 10 3 3 6 6 6 8 4 4 5 1 1 4 5 5 11 3 3 3 16 16 17 3 3 3 19 19 20 7 7 8 2 2 2 5 5 23 8 8 8 25 25 26 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 28 29 9 10 14 10 14 14 6 7 7 8 12 12 5 15 15 4 11 11 11 13 13 16 17 18 17 18 18 19 20 21 20 21 21 8 22 22 5 23 24 23 24 24 25 26 27 26 27 27 108.819 108.5101 112.3987 112.4154 111.2647 109.8951 104.6031 105.7833 119.2739 120.716 120.0101 120.0052 119.0563 120.9385 119.9931 120.5597 119.4471 120.7552 119.2505 119.9944 120.0019 120.9654 119.0327 112.0473 110.5487 110.7985 107.5948 107.8397 107.8454 110.7601 110.5183 112.0716 107.8317 107.884 107.6104 119.9953 119.4168 120.5878 109.3235 108.1268 109.0635 110.8509 113.2025 106.1135 111.5723 111.0066 110.5195 106.6707 107.2904 109.6375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 29 29 29 9 9 10 10 14 14 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 3 3 7 7 3 3 6 6 8 8 12 12 6 6 12 12 6 6 6 8 8 8 1 1 4 4 5 5 13 13 5 5 5 11 11 11 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 7 7 12 12 12 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 13 4 11 5 23 24 6 7 6 7 6 7 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 5 15 5 15 1 11 1 11 4 15 4 15 11 13 11 13 2 23 24 2 23 24 8 22 8 22 7 22 7 22 25 26 27 25 26 27 -43.7771 136.2183 45.4509 -75.3247 169.7077 62.3091 -117.7124 -62.3124 117.6661 179.2464 -0.7751 -65.0777 174.9155 55.4126 60.9209 -59.0859 -178.5888 174.0753 54.0685 -65.4344 -55.654 -175.0954 64.8826 178.3569 58.9155 -61.1065 65.966 -53.4754 -173.4974 179.969 -0.1589 -0.0096 179.8625 0.026 -179.9694 -179.9956 0.0089 0.0057 -179.8679 179.9836 0.1101 -0.001 179.9832 -179.9785 0.0056 -90.0 29.1014 148.205 89.9777 -150.9208 -31.8172 -179.9997 -0.0624 -0.0042 179.9331 0.0003 -179.9364 -179.9842 0.0792 -172.3184 -53.4854 68.3917 7.6659 126.4988 -111.624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 30702 LenC2= 5782 LenP2D= 19730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.37D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00150 0.00241 0.00270 0.00656 0.00831 0.01408 0.01557 0.01617 0.01749 0.01984 0.02137 0.02161 0.02180 0.02238 0.02406 0.03804 0.05058 0.05395 0.05426 0.05487 0.05518 0.05727 0.06626 0.07027 0.07221 0.07412 0.11740 0.14427 0.15494 0.15669 0.15908 0.15987 0.15998 0.16000 0.16005 0.16014 0.16022 0.16102 0.16114 0.16149 0.16444 0.16808 0.18641 0.22406 0.22490 0.23527 0.24359 0.24975 0.25166 0.27040 0.28588 0.28711 0.30265 0.32816 0.33176 0.33828 0.34069 0.34154 0.34162 0.34169 0.34180 0.34234 0.34244 0.34266 0.34277 0.34491 0.34565 0.35033 0.35196 0.35335 0.36881 0.42390 0.44026 0.46460 0.46587 0.47975 0.49678 0.50731 0.53210 0.53543 RFO step: Lambda=-1.97760762D-08. 1 2 0.00141996 0.00000094 0.00000060 0.00000005 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 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 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 2.66361 1.87087 2.81005 1.87344 2.89756 2.93114 2.93583 2.10493 2.67783 2.68799 2.67050 2.70434 2.86425 2.07542 2.67415 2.66205 2.86965 2.08880 2.08941 2.08719 2.08753 2.09000 2.08895 2.06889 2.09701 2.08451 2.08460 2.08595 2.09376 1.93128 1.88291 1.95946 1.93815 1.91175 1.93945 1.84854 1.86155 2.10780 2.14139 2.03361 2.07963 2.08751 2.11602 2.15074 2.06910 2.06335 2.15609 2.01073 2.11636 2.06682 2.11399 2.10233 1.93827 1.92982 1.94097 1.87757 1.88194 1.89314 1.94237 1.93526 1.92735 1.89368 1.87865 1.88453 2.11916 2.05755 2.10645 1.97476 1.91871 1.79907 1.92160 1.95510 1.88983 1.94104 1.93734 1.93895 1.90039 1.87570 1.86773 0.02008 -3.12548 0.88701 -1.26925 3.00221 0.96102 -2.21168 -1.22217 1.88831 3.00944 -0.16326 -1.11166 3.08853 0.98419 1.07081 -1.01219 -3.11652 3.08578 1.00279 -1.10154 -0.98928 -3.09892 1.09612 3.09952 0.98988 -1.09827 1.09262 -1.01702 -3.10517 3.11666 -0.02359 0.00433 -3.13592 0.02291 -3.11449 3.13463 -0.00277 -0.00826 3.13199 3.12476 -0.01817 0.01034 -3.12146 -3.12254 0.02885 -1.93122 0.22344 2.32741 1.20162 -2.92691 -0.82294 -3.13229 0.00299 0.00543 3.14072 -0.00912 3.13895 3.12274 -0.01237 -2.93282 -0.81412 1.26189 0.21877 2.33746 -1.86971 0.00005 0.00000 -0.00007 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00009 0.00001 0.00003 -0.00004 0.00004 -0.00001 -0.00003 0.00006 0.00001 0.00000 0.00004 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00007 -0.00007 -0.00007 0.00002 -0.00003 0.00008 0.00007 -0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00008 0.00002 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00005 0.00003 -0.00001 -0.00005 0.00005 0.00001 0.00002 -0.00003 0.00049 0.00041 0.00008 0.00007 0.00001 -0.00162 -0.00184 -0.00164 -0.00186 -0.00165 -0.00187 0.00000 0.00003 0.00003 -0.00002 0.00001 0.00001 0.00007 0.00009 0.00009 0.00003 -0.00003 -0.00003 -0.00003 -0.00009 -0.00009 -0.00005 -0.00010 -0.00011 -0.00007 -0.00006 0.00013 0.00015 0.00000 0.00008 -0.00021 -0.00013 -0.00003 -0.00005 -0.00017 -0.00018 -0.00007 -0.00016 0.00006 -0.00003 0.00028 0.00033 0.00032 0.00015 0.00020 0.00019 0.00010 0.00008 0.00003 0.00001 0.00008 0.00009 0.00016 0.00018 -0.00026 -0.00028 -0.00031 -0.00035 -0.00037 -0.00040 0.00009 0.00001 -0.00012 -0.00003 0.00003 0.00002 -0.00003 0.00000 0.00003 -0.00004 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00005 0.00007 -0.00002 -0.00005 0.00005 -0.00009 0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00003 0.00005 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00004 0.00006 0.00002 -0.00005 -0.00002 -0.00005 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00021 0.00015 0.00046 0.00045 0.00047 -0.00018 -0.00039 -0.00028 -0.00050 -0.00028 -0.00049 -0.00012 -0.00010 -0.00010 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 0.00016 0.00015 0.00014 0.00004 0.00003 0.00002 0.00011 0.00010 0.00009 -0.00021 -0.00024 -0.00001 -0.00004 0.00014 0.00020 -0.00006 0.00000 0.00000 0.00003 0.00005 0.00008 0.00003 0.00006 -0.00003 0.00000 -0.00004 0.00002 -0.00008 0.00001 0.00008 -0.00003 0.00009 0.00009 0.00003 0.00004 -0.00004 -0.00005 -0.00007 -0.00008 -0.00032 -0.00030 -0.00032 -0.00029 -0.00027 -0.00029 0.00008 0.00001 -0.00022 -0.00001 0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00008 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00006 0.00007 0.00015 -0.00008 -0.00012 0.00007 -0.00012 0.00011 0.00009 -0.00005 -0.00006 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00004 0.00005 -0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00005 0.00002 0.00001 0.00004 0.00007 -0.00011 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00002 0.00004 0.00011 0.00002 -0.00007 -0.00007 -0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00003 -0.00005 0.00070 0.00057 0.00054 0.00052 0.00048 -0.00179 -0.00223 -0.00193 -0.00236 -0.00193 -0.00237 -0.00011 -0.00007 -0.00007 -0.00006 -0.00002 -0.00002 0.00003 0.00007 0.00007 0.00018 0.00012 0.00011 0.00001 -0.00006 -0.00007 0.00006 0.00000 -0.00002 -0.00029 -0.00030 0.00012 0.00011 0.00015 0.00028 -0.00027 -0.00014 -0.00004 -0.00002 -0.00011 -0.00010 -0.00005 -0.00011 0.00003 -0.00003 0.00024 0.00036 0.00024 0.00016 0.00028 0.00016 0.00019 0.00017 0.00006 0.00005 0.00003 0.00005 0.00009 0.00011 -0.00057 -0.00058 -0.00063 -0.00063 -0.00064 -0.00069 2.66370 1.87088 2.80983 1.87342 2.89762 2.93112 2.93584 2.10492 2.67783 2.68801 2.67050 2.70432 2.86432 2.07542 2.67412 2.66206 2.86965 2.08879 2.08941 2.08719 2.08753 2.09000 2.08894 2.06889 2.09704 2.08451 2.08460 2.08596 2.09376 1.93122 1.88298 1.95961 1.93807 1.91163 1.93952 1.84842 1.86166 2.10789 2.14134 2.03355 2.07965 2.08750 2.11601 2.15076 2.06912 2.06331 2.15608 2.01069 2.11641 2.06681 2.11402 2.10232 1.93830 1.92981 1.94096 1.87752 1.88196 1.89314 1.94242 1.93533 1.92725 1.89366 1.87863 1.88456 2.11915 2.05755 2.10647 1.97479 1.91882 1.79909 1.92153 1.95503 1.88982 1.94103 1.93733 1.93899 1.90040 1.87573 1.86767 0.02077 -3.12491 0.88755 -1.26873 3.00269 0.95922 -2.21391 -1.22410 1.88595 3.00751 -0.16563 -1.11178 3.08846 0.98413 1.07075 -1.01220 -3.11653 3.08581 1.00286 -1.10147 -0.98909 -3.09880 1.09623 3.09953 0.98982 -1.09834 1.09267 -1.01703 -3.10519 3.11638 -0.02389 0.00445 -3.13581 0.02305 -3.11421 3.13436 -0.00290 -0.00830 3.13197 3.12465 -0.01827 0.01029 -3.12157 -3.12251 0.02882 -1.93098 0.22380 2.32765 1.20178 -2.92663 -0.82278 -3.13211 0.00316 0.00549 3.14077 -0.00909 3.13900 3.12284 -0.01226 -2.93339 -0.81470 1.26126 0.21813 2.33682 -1.87040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000009 0.005718 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.716462e-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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 7 28 12 29 4 9 10 14 6 7 6 8 12 15 11 11 13 16 17 18 19 20 21 22 23 24 25 26 27 1.4095 0.99 1.487 0.9914 1.5333 1.5511 1.5536 1.1139 1.417 1.4224 1.4132 1.4311 1.5157 1.0983 1.4151 1.4087 1.5186 1.1053 1.1057 1.1045 1.1047 1.106 1.1054 1.0948 1.1097 1.1031 1.1031 1.1038 1.108 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 12 4 4 4 9 9 10 3 3 6 6 6 8 4 4 5 1 1 4 5 5 11 3 3 3 16 16 17 3 3 3 19 19 20 7 7 8 2 2 2 5 5 23 8 8 8 25 25 26 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 28 29 9 10 14 10 14 14 6 7 7 8 12 12 5 15 15 4 11 11 11 13 13 16 17 18 17 18 18 19 20 21 20 21 21 8 22 22 5 23 24 23 24 24 25 26 27 26 27 27 110.6542 107.8828 112.2688 111.0479 109.535 111.1224 105.9136 106.659 120.7678 122.6925 116.5173 119.1539 119.6055 121.2388 123.2284 118.5504 118.2211 123.5349 115.2065 121.2582 118.4202 121.1225 120.4549 111.0545 110.5704 111.2094 107.577 107.827 108.4688 111.2899 110.882 110.4292 108.4997 107.639 107.9758 121.4192 117.8891 120.6907 113.1454 109.9338 103.0794 110.0996 112.0191 108.2795 111.2136 111.0016 111.0935 108.8842 107.4694 107.0128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 29 29 29 9 9 10 10 14 14 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 3 3 7 7 3 3 6 6 8 8 12 12 6 6 12 12 6 6 6 8 8 8 1 1 4 4 5 5 13 13 5 5 5 11 11 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 12 12 12 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 4 11 5 23 24 6 7 6 7 6 7 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 5 15 5 15 1 11 1 11 4 15 4 15 11 13 11 13 2 23 24 2 23 24 8 22 8 22 7 22 7 22 25 26 27 25 26 1.1503 -179.0768 50.8218 -72.7225 172.0138 55.0622 -126.7202 -70.0253 108.1923 172.4282 -9.3541 -63.6936 176.9595 56.3902 61.3529 -57.994 -178.5633 176.8024 57.4554 -63.1138 -56.6814 -177.555 62.8029 177.5894 56.7159 -62.9262 62.6024 -58.2711 -177.9132 178.5717 -1.3514 0.2481 -179.6751 1.3126 -178.447 179.601 -0.1586 -0.4734 179.45 179.0356 -1.0411 0.5922 -178.8466 -178.9084 1.6527 -110.6508 12.8022 133.3506 68.8477 -167.6993 -47.151 -179.4673 0.1713 0.3113 179.9499 -0.5227 179.8487 178.92 -0.7086 -168.038 -46.6457 72.301 12.5345 133.9268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:9,10,13,11,6,12,3,8,5,4,7,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3/rA:29OOCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s1s4;s5;s3;s3;s7s8;s2s5;s8;s3;s6;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.261177 0.000000 2.856788 5.554244 0.000000 2.397201 4.430571 1.493469 0.000000 4.152377 2.378319 3.777555 2.415846 0.000000 3.666023 3.203498 2.492676 1.394876 1.394800 0.000000 1.362668 4.938858 2.510838 1.394888 2.789787 2.416129 0.000000 3.654185 3.227626 4.283054 2.789662 1.394920 2.416032 2.416051 0.000000 3.940636 5.586007 1.539767 2.520684 4.381657 3.086641 3.584908 5.069294 0.000000 3.940414 6.162113 1.539694 2.520869 4.381623 3.086950 3.584737 5.069010 2.520929 0.000000 2.379189 4.448107 3.789756 2.416037 2.416069 2.789915 1.394991 1.394890 4.746019 4.745665 0.000000 5.645579 1.421770 4.980503 3.775535 1.493283 2.489677 4.282939 2.513467 5.369002 5.369252 3.791369 0.000000 4.868222 3.468146 5.776321 4.282877 2.513863 3.791595 3.775592 1.493353 6.517712 6.517454 2.489513 2.931004 0.000000 2.388704 6.451808 1.094282 2.147867 4.562712 3.408681 2.609045 4.797208 2.101894 2.117705 4.001011 5.881910 6.261554 0.000000 4.553673 3.271030 2.702887 2.160933 2.149031 1.087159 3.405057 3.397488 2.954368 2.956892 3.877035 2.678627 4.661047 3.767549 0.000000 4.729503 5.005140 2.199222 2.847125 4.162197 2.890650 4.101710 5.103199 1.095264 2.796954 5.078719 4.879156 6.490421 3.041220 2.410519 0.000000 4.565746 6.629691 2.180679 3.463790 5.441785 4.110248 4.451943 6.118539 1.095561 2.759791 5.704443 6.406261 7.581385 2.395764 3.883758 1.767850 0.000000 3.799072 5.521468 2.184006 2.754964 4.471613 3.375201 3.520004 4.979669 1.095792 3.482403 4.582054 5.506610 6.357014 2.475826 3.451027 1.770798 1.771102 0.000000 3.797581 6.493309 2.183391 2.756363 4.474396 3.378270 3.520093 4.981384 3.481993 1.095704 4.582591 5.510433 6.358948 2.496717 3.457658 3.811605 3.762796 4.333738 0.000000 4.566655 7.125059 2.180203 3.463741 5.441177 4.109659 4.452328 6.118271 2.757921 1.095525 5.704594 6.405516 7.581175 2.410355 3.884226 3.129990 2.543139 3.762531 1.770848 0.000000 4.728267 5.665097 2.199449 2.846191 4.160349 2.889599 4.100151 5.100916 2.798778 1.095252 5.076551 4.877717 6.488006 3.052942 2.412909 2.629375 3.134956 3.812428 1.771216 1.767988 0.000000 2.606110 5.270608 4.658140 3.397441 3.405351 3.877179 2.148998 2.161364 5.634636 5.633695 1.087305 4.672408 2.698357 4.675447 4.964317 6.063408 6.540311 5.375949 5.374995 6.540239 6.060636 0.000000 6.114772 2.047597 4.976482 4.001903 2.143969 2.628926 4.775550 3.374316 5.321293 5.080394 4.526687 1.096128 3.933071 5.971512 2.405629 4.689994 6.274919 5.649497 5.258136 6.068827 4.401106 5.481773 0.000000 6.166105 2.057473 5.835479 4.543771 2.170894 3.368749 4.827974 2.715610 6.369180 6.156076 4.083236 1.093642 2.605985 6.675665 3.663527 5.933079 7.407800 6.500369 6.140759 7.222952 5.691725 4.799505 1.750132 0.000000 4.833098 4.451252 6.254083 4.785384 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5.708127 4.414270 1.960782 3.952476 5.899502 2.841008 4.212037 5.847076 4.705392 6.180073 6.601023 5.238845 5.302855 2.395780 2.855251 4.863027 3.470643 4.455546 6.418515 0.000000 1.1319777 0.5663202 0.4254881 -9.90693 -9.90273 -9.90017 -9.89716 -9.89282 -9.88767 -9.88528 -9.88093 -0.98792 -0.93920 -0.79325 -0.74574 -0.69370 -0.69007 -0.62908 -0.62332 -0.60902 -0.56506 -0.54584 -0.52021 -0.48606 -0.45486 -0.44454 -0.41940 -0.39933 -0.39746 -0.39074 -0.38582 -0.37391 -0.36795 -0.35750 -0.34722 -0.34454 -0.32972 -0.32046 -0.31311 -0.30397 -0.29355 -0.29138 -0.27578 -0.25712 -0.21699 -0.21331 -0.19458 -0.03474 -0.02724 0.03008 0.06182 0.08738 0.09427 0.10256 0.10993 0.11757 0.12174 0.13159 0.13444 0.14480 0.15414 0.16202 0.16285 0.17329 0.17732 0.18123 0.18544 0.18791 0.19571 0.20579 0.21374 0.21981 0.22711 0.23899 0.25556 0.26580 0.27404 0.28767 0.29363 0.29802 0.30739 0.32890 0.33144 0.34314 0.34639 0.36048 0.36527 0.37846 0.38977 0.39998 0.40652 0.42004 0.42140 0.42981 0.43525 0.44218 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-0.94673 0.47819 0.36223 0.28363 -0.57310 -0.17889 0.08907 -0.27733 0.09742 0.02994 -0.06482 0.44654 0.14977 0.09517 0.02202 -0.06524 0.03614 0.27836 -0.25469 0.08417 -0.33211 0.02944 -0.18738 -0.33309 0.05663 0.18609 -0.02573 -0.01163 0.00549 -0.00596 -0.00916 0.03352 -0.01195 -0.03046 -0.03266 -0.00157 0.00663 -0.04817 -0.00046 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13221 0.85953 0.94433 0.87988 1.05866 1.22334 1.21110 0.24361 0.41617 0.43686 1.13228 0.85955 0.94397 0.88611 1.13990 1.30761 1.02111 0.38037 0.49904 0.24777 1.17424 0.81407 0.72100 0.58819 0.88911 0.89763 0.86487 0.11335 0.13366 0.04163 1.17427 0.81388 0.74821 0.37477 0.91695 0.91371 0.80897 -0.11388 -0.28705 0.21504 1.17428 0.81380 0.74938 0.40461 0.92016 0.91589 0.80061 -0.10455 -0.14628 0.22651 1.17431 0.81387 0.74873 0.53891 0.93179 0.93597 0.77886 0.11971 0.26240 0.26150 1.17434 0.81385 0.76866 0.32451 0.87527 0.88099 0.82284 0.03786 0.06197 0.20536 1.17435 0.81387 0.75783 0.37025 0.91590 0.92442 0.76528 -0.08441 -0.21973 0.19168 1.17424 0.81428 0.72788 0.68544 0.92472 0.89666 0.89317 0.21705 0.19259 0.17734 1.17424 0.81429 0.72749 0.68128 0.92166 0.91290 0.88015 0.21497 0.21922 0.14841 1.17431 0.81395 0.74884 0.54315 0.91545 0.94373 0.79272 0.18341 0.21838 0.25555 1.17427 0.81412 0.73791 0.68889 0.93773 0.92410 0.78103 0.18595 0.18630 0.07560 1.17413 0.81426 0.72360 0.72609 0.89379 0.93422 0.93127 0.16413 0.25347 0.23293 0.52551 0.29004 0.52163 0.22626 0.51593 0.27057 0.51531 0.26808 0.51398 0.25022 0.51532 0.26448 0.51518 0.26633 0.51562 0.26407 0.51666 0.22122 0.52389 0.27922 0.52148 0.25512 0.51565 0.25155 0.51082 0.23224 0.51315 0.25774 0.49195 0.15136 0.49610 0.16049 2.5762 0.4644 -1.5996 3.0678 -78.5677 -80.4332 -79.9980 6.7288 1.1586 2.2291 1.0986 -0.7669 -0.3317 6.7288 1.1586 2.2291 41.9924 -6.0736 6.5874 1.4677 -36.9279 -20.4291 -5.9177 0.0514 -5.6615 13.0012 -2304.8163 -1061.3928 -304.2439 28.5838 45.8723 11.0175 11.7689 -3.1273 10.6073 -597.1087 -436.3378 -225.4943 -9.4973 -12.1247 -21.9493 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 0 164.11649999999997 AuxInfo=1/0/N:9,10,13,11,6,12,3,8,5,4,7,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3/rA:29OOCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s1s4;s5;s3;s3;s7s8;s2s5;s8;s3;s6;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.470616 0.000000 3.031634 5.984819 0.000000 2.495052 4.751059 1.533321 0.000000 4.233632 2.506066 3.886202 2.489930 0.000000 3.741374 3.520630 2.565565 1.417048 1.413168 0.000000 1.409524 5.113193 2.594311 1.422424 2.827959 2.414779 0.000000 3.701173 3.199733 4.420371 2.887574 1.431076 2.452636 2.462775 0.000000 4.223915 6.039119 1.551090 2.561151 4.448599 3.104982 3.727845 5.216326 0.000000 3.983048 6.670742 1.553573 2.544746 4.501623 3.210852 3.577185 5.160507 2.560512 0.000000 2.384994 4.478701 3.893453 2.472798 2.439533 2.789990 1.415097 1.408695 4.899287 4.762441 0.000000 5.749256 1.487013 5.091664 3.860054 1.515695 2.531938 4.343098 2.568093 5.399222 5.530884 3.842264 0.000000 4.922097 3.256097 5.938622 4.405959 2.569138 3.854436 3.851808 1.518554 6.696090 6.624006 2.541447 3.002255 0.000000 2.561648 6.819783 1.113883 2.175780 4.663252 3.469749 2.684366 4.921122 2.143376 2.155575 4.095358 5.990255 6.412492 0.000000 4.649176 3.681643 2.749189 2.168366 2.161264 1.098263 3.412818 3.439813 2.890001 3.128397 3.888164 2.704140 4.727622 3.815359 0.000000 4.964985 5.495589 2.204439 2.859594 4.184250 2.874611 4.200528 5.207088 1.105346 2.832166 5.186221 4.859767 6.623805 3.081694 2.295038 0.000000 4.876618 7.104959 2.198528 3.517413 5.521039 4.148313 4.610225 6.277147 1.105666 2.797975 5.872608 6.445316 7.770602 2.462917 3.847421 1.783937 0.000000 4.155403 5.896400 2.205757 2.804608 4.526212 3.361113 3.717280 5.150609 1.104496 3.527973 4.790496 5.501915 6.568085 2.509986 3.328596 1.785837 1.793357 0.000000 3.725270 6.979563 2.209104 2.786737 4.629142 3.540026 3.460096 5.065653 3.528032 1.104671 4.556648 5.736993 6.454567 2.521575 3.692044 3.855317 3.807516 4.384587 0.000000 4.683204 7.646179 2.204922 3.508954 5.561593 4.225169 4.497661 6.232973 2.793567 1.105979 5.765558 6.549953 7.710377 2.487275 4.021431 3.155919 2.575173 3.810294 1.794104 0.000000 4.735217 6.184651 2.198736 2.822496 4.215614 2.968308 4.038921 5.120429 2.836209 1.105424 5.025156 4.986314 6.518801 3.085965 2.580442 2.660091 3.181326 3.851297 1.783903 1.788788 0.000000 2.546156 5.252815 4.749777 3.445561 3.443155 3.884234 2.156497 2.181140 5.802680 5.616693 1.094810 4.743318 2.761787 4.753425 4.982482 6.189115 6.724469 5.618568 5.291859 6.573542 5.981701 0.000000 6.219508 2.137237 4.999994 4.028439 2.164430 2.614086 4.821043 3.469905 5.145989 5.246302 4.598995 1.109689 4.079705 6.012311 2.322041 4.425637 6.111802 5.396200 5.574924 6.186658 4.525172 5.586429 0.000000 6.253260 2.042150 5.870800 4.582361 2.183521 3.344191 4.883318 2.824448 6.348429 6.154783 4.176191 1.103074 2.808326 6.735977 3.588952 5.835557 7.380273 6.507685 6.197331 7.206981 5.589784 4.940827 1.793335 0.000000 4.874947 4.202514 6.420582 4.908573 3.476369 4.624051 4.060675 2.176047 7.245374 7.197349 2.649544 4.077067 1.103124 6.726368 5.588410 7.313235 8.296299 7.027369 6.953501 8.259094 7.234578 2.415897 5.153766 3.906017 0.000000 5.695993 2.550051 6.431474 4.922001 2.805759 4.165515 4.554659 2.173927 6.966081 7.194713 3.343667 2.788176 1.103835 6.984746 4.894102 6.779513 8.066989 6.752123 7.164208 8.266741 6.994784 3.644768 3.894092 2.647281 1.795424 0.000000 5.504402 3.657131 6.406771 4.908755 2.976404 4.268824 4.436400 2.178222 7.269252 6.856823 3.194737 3.153014 1.107971 6.937164 5.053970 7.128235 8.320300 7.283649 6.577267 7.961258 6.660618 3.400050 4.145587 2.585704 1.782780 1.778124 0.000000 0.990024 6.985762 2.545289 2.557804 4.725316 3.951989 1.987798 4.440373 3.713468 3.478918 3.231964 6.219444 5.765952 1.792585 4.693257 4.586022 4.189903 3.731292 3.317091 3.999087 4.377557 3.521772 6.541184 6.808538 5.804971 6.492946 6.329771 0.000000 6.225453 0.991380 5.596462 4.471753 2.621054 3.339175 4.916501 3.377441 5.455350 6.443083 4.463011 2.024698 3.710204 6.401302 3.449854 4.932834 6.508252 5.191085 6.873817 7.355091 6.023514 5.275945 2.470158 2.866768 4.551657 3.053792 4.311699 6.664139 0.000000 1.1296781 0.5238569 0.4000964 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 30702 LenC2= 5754 LenP2D= 19532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.78D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.121124685637 -578.213666553031 -0.092541867393 -578.419153066181 -0.205486513150 -578.429422843681 -0.010269777500 -578.433872241084 -0.004449397403 -578.434457467275 -0.000585226191 -578.434480403580 -0.000022936305 -578.434483696932 -0.000003293353 -578.434429116468 0.000054580465 -578.434429326620 -0.000000210153 -578.434429302596 0.000000024024 -578.434429374142 -0.000000071546 -578.434429379421 -0.000000005278 -578.434429379451 -0.000000000030 -578.434429379458 -0.000000000007 -578.434429379464 -0.000000000006 -578.434429379 16 5.765162589986e+02 -2.975545302966e+03 1.007117545806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431106. IVT= 99608 IEndB= 99608 NGot= 4160749568 MDV= 4073483755 LenX= 4073483755 LenY= 4073457070 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01355402e+00 1.82728256e-01 -6.29323288e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012830968 -0.033797713 0.009002402 -0.034602801 0.008922611 0.023053979 0.017316827 0.012835431 -0.000403208 0.010821503 0.014268774 0.001183542 -0.002612010 0.010561360 -0.013017667 -0.002786190 -0.002809536 -0.000522352 -0.022423783 0.012243186 -0.005008626 -0.006475771 -0.016005473 0.004268334 -0.000336828 -0.000784674 0.004006602 0.000878243 -0.001783164 -0.002474592 -0.000026784 -0.007185834 0.004516592 0.010530642 0.002079275 -0.019207124 -0.006740492 -0.006030124 0.002134059 0.003476278 -0.009304255 0.002148918 0.002524497 0.006023614 -0.002088332 -0.004152972 0.005296644 -0.001447183 0.006439724 0.001919130 -0.000023782 -0.001766595 -0.002066660 0.005404851 -0.001148878 -0.003037839 -0.006237845 0.006541831 0.002161239 0.000310125 -0.004073931 0.004917233 -0.000993994 -0.000075491 -0.004932158 0.000330001 0.006260322 0.005518000 -0.009446135 -0.006563867 -0.002689831 0.003115893 0.000738224 -0.005187094 0.000278921 -0.005804603 0.004959093 0.000892069 -0.006901928 0.001491325 -0.005205825 0.017110289 -0.000783086 -0.004647481 0.011023575 0.003200526 0.010077862 0.034602801 0.009175184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.454108765625 -578.454141490580 -0.000032724955 -578.454141453081 0.000000037500 -578.454141570883 -0.000000117803 -578.454141578048 -0.000000007165 -578.454141580840 -0.000000002791 -578.454141580927 -0.000000000088 -578.454141580946 -0.000000000019 -578.454141581 8 5.755077319202e+02 -2.940731770638e+03 9.903637865795e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431106. IVT= 99608 IEndB= 99608 NGot= 4160749568 MDV= 4073483755 LenX= 4073483755 LenY= 4073457070 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= 13203 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 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 -18.790144 -18.753412 -9.964718 -9.941349 -9.927403 -9.914474 -9.913171 -9.905760 -9.904148 -9.896748 -9.894158 -9.893445 -9.882316 -0.967781 -0.916125 -0.782554 -0.739573 -0.688588 -0.684216 -0.626142 -0.624057 -0.602169 -0.561636 -0.536613 -0.517977 -0.478427 -0.448150 -0.431376 -0.409107 -0.395871 -0.391328 -0.385687 -0.382978 -0.371371 -0.359548 -0.347985 -0.346567 -0.338920 -0.329757 -0.319983 -0.314895 -0.309330 -0.300934 -0.286861 -0.279460 -0.268700 -0.216126 -0.214703 -0.190574 -0.035340 -0.032296 0.021345 0.054304 0.080927 0.089362 0.101116 0.104951 0.109782 0.114076 0.123086 0.131940 0.139460 0.144156 0.149748 0.162224 0.163558 0.173303 0.177536 0.179905 0.184728 0.189222 0.197272 0.201479 0.211768 0.221993 0.231491 0.256998 0.260309 0.273376 0.274000 0.284019 0.290776 0.301901 0.313607 0.324021 0.325164 0.342648 0.348928 0.358363 0.362732 0.377502 0.388401 0.395516 0.400147 0.405450 0.417896 0.423741 0.427717 0.439032 0.454824 0.471030 0.474310 0.486516 0.509629 0.530188 0.537193 0.561161 0.570949 0.595956 0.634209 0.643990 0.665389 0.721018 0.737134 0.744910 0.750796 0.766500 0.793604 0.853555 0.860292 0.885628 0.918507 0.924499 0.938001 0.953213 0.963562 1.005756 1.008151 1.030041 1.067644 1.072582 1.079942 1.093606 1.100881 1.110197 1.122104 1.140214 1.151752 1.167611 1.182265 1.204535 1.211047 1.234956 1.318189 1.351942 1.370204 1.445365 1.641660 1.729753 22.310724 22.527317 22.555560 22.611806 22.614792 22.631939 22.645381 22.668617 22.705598 22.723593 22.817995 41.485884 41.524422 29.116768 29.119158 15.956084 15.958724 15.959184 15.955674 15.954509 15.953551 15.953926 15.953370 15.957068 15.957130 15.955603 2.573048 2.535593 1.532936 1.415772 1.681715 1.508864 1.561690 1.350027 1.613053 1.440478 1.560909 1.494641 1.423643 1.398043 1.506512 1.271457 1.220963 1.183642 1.198919 1.091679 1.228902 1.116975 1.032086 1.288307 1.348992 1.437579 1.489680 1.753789 1.252745 1.346391 1.597687 1.472957 1.934909 2.112314 1.313611 1.712608 1.418072 1.694666 1.508184 1.482653 1.169072 1.599395 1.355540 1.094546 1.254691 1.250101 1.283298 1.260481 1.026108 1.481822 1.354180 1.111435 1.366498 1.188908 1.081222 1.167392 1.186086 1.279572 1.378903 1.242490 1.273526 1.184687 1.492378 1.553607 1.333002 1.601258 1.463961 1.381074 1.561764 1.573373 1.646139 1.616490 1.112156 1.757128 2.026633 1.683557 1.778713 1.750194 2.242983 2.080178 1.930294 2.171714 1.873461 1.869903 2.101735 2.279372 2.505729 1.639106 2.192020 1.825282 1.663482 1.798024 2.077973 2.014860 1.809531 2.801396 3.252645 2.594700 2.433518 2.208476 2.513944 2.363603 2.359476 2.639215 2.333971 2.880063 2.903611 2.994991 3.187933 3.106885 3.042692 2.850421 2.795458 2.726650 2.824684 2.660519 2.921335 2.572406 2.739582 2.730437 2.734703 2.698375 2.595108 2.809428 2.674718 2.984733 2.699261 2.710855 2.802965 2.603026 2.767608 2.809702 2.856620 2.986694 4.785188 5.047271 57.410449 57.413105 57.408048 57.396910 57.396855 57.405823 57.393395 57.386034 57.392750 57.399121 57.387232 105.851718 105.845709 5.755077319202D+02 PT1966.200S 2017-04-26T21:18:50.000+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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.405698 -0.417717 -0.237746 0.435139 0.245600 -0.566057 0.034357 0.390563 -0.703370 -0.694611 -0.589497 -0.505915 -0.847894 0.184452 0.252111 0.213502 0.216607 0.235803 0.220201 0.218495 0.220312 0.262116 0.196889 0.223397 0.232803 0.256940 0.229105 0.356694 0.343418 0.00000 -9.91447 -9.91317 -9.90576 -9.90415 -9.89675 -9.89416 -9.89345 -9.88232 -0.96778 -0.91613 -0.78255 -0.73957 -0.68859 -0.68422 -0.62614 -0.62406 -0.60217 -0.56164 -0.53661 -0.51798 -0.47843 -0.44815 -0.43138 -0.40911 -0.39587 -0.39133 -0.38569 -0.38298 -0.37137 -0.35955 -0.34798 -0.34657 -0.33892 -0.32976 -0.31998 -0.31490 -0.30933 -0.30093 -0.28686 -0.27946 -0.26870 -0.21613 -0.21470 -0.19057 -0.03534 -0.03230 0.02135 0.05430 0.08093 0.08936 0.10112 0.10495 0.10978 0.11408 0.12309 0.13194 0.13946 0.14416 0.14975 0.16222 0.16356 0.17330 0.17754 0.17991 0.18473 0.18922 0.19727 0.20148 0.21177 0.22199 0.23149 0.25700 0.26031 0.27338 0.27400 0.28402 0.29078 0.30190 0.31361 0.32402 0.32516 0.34265 0.34893 0.35836 0.36273 0.37750 0.38840 0.39552 0.40015 0.40545 0.41790 0.42374 0.42772 0.43903 0.45482 0.47103 0.47431 0.48652 0.50963 0.53019 0.53719 0.56116 0.57095 0.59596 0.63421 0.64399 0.66539 0.72102 0.73713 0.74491 0.75080 0.76650 0.79360 0.85356 0.86029 0.88563 0.91851 0.92450 0.93800 0.95321 0.96356 1.00576 1.00815 1.03004 1.06764 1.07258 1.07994 1.09361 1.10088 1.11020 1.12210 1.14021 1.15175 1.16761 1.18226 1.20453 1.21105 1.23496 1.31819 1.35194 1.37020 1.44536 1.64166 1.72975 22.31072 22.52732 22.55556 22.61181 22.61479 22.63194 22.64538 22.66862 22.70560 22.72359 22.81799 41.48588 41.52442 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 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 -18.79014 -18.75341 -9.96472 -9.94135 -9.92740 -9.91447 -9.91317 -9.90576 -9.90415 -9.89675 -9.89416 -9.89345 -9.88232 -0.96778 -0.91613 -0.78255 -0.73957 -0.68859 -0.68422 -0.62614 -0.62406 -0.60217 -0.56164 -0.53661 -0.51798 -0.47843 -0.44815 -0.43138 -0.40911 -0.39587 -0.39133 -0.38569 -0.38298 -0.37137 -0.35955 -0.34798 -0.34657 -0.33892 -0.32976 -0.31998 -0.31490 -0.30933 -0.30093 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0.28457 -0.15621 -0.11966 0.25839 0.01758 -0.16156 0.00367 0.28504 -0.02195 0.15279 -0.03285 0.02663 -0.02734 0.07865 -0.00795 -0.11945 0.14119 -0.37184 -1.18879 -1.09363 0.27365 -0.91254 0.78823 0.04787 0.08645 0.28157 0.24357 -0.19539 -0.34433 -0.01443 -0.03644 0.16714 0.07127 0.09181 -0.08248 -0.07064 0.11552 -0.26561 -0.10380 0.06190 0.19327 -0.30076 -0.03213 0.20104 -0.08311 -0.16802 -0.05872 0.12874 0.15998 -0.01769 0.00559 0.00645 -0.00601 -0.00264 0.02998 -0.00577 -0.01646 -0.02626 0.00736 0.01517 -0.03782 0.00506 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13231 0.85943 0.94891 0.89761 1.00022 1.14243 1.31089 0.20213 0.39070 0.52730 1.13240 0.85945 0.94951 0.90839 1.12059 1.34614 0.95658 0.40483 0.54907 0.21385 1.17433 0.81409 0.72073 0.60972 0.86805 0.87986 0.86358 0.10504 0.11581 0.05371 1.17432 0.81397 0.74347 0.40463 0.89904 0.89406 0.81172 -0.11784 -0.29972 0.23031 1.17434 0.81389 0.74687 0.43383 0.90492 0.89800 0.80042 -0.09245 -0.18797 0.24109 1.17437 0.81389 0.74829 0.56891 0.92065 0.92931 0.76726 0.15824 0.24744 0.26837 1.17446 0.81385 0.76896 0.39049 0.86585 0.85095 0.80821 0.06050 0.03921 0.20635 1.17443 0.81391 0.75677 0.41385 0.90673 0.91147 0.74872 -0.08695 -0.22112 0.19721 1.17427 0.81433 0.72629 0.69300 0.92066 0.88624 0.89276 0.21632 0.17796 0.18616 1.17428 0.81432 0.72691 0.68768 0.91643 0.91431 0.86659 0.20830 0.22632 0.13960 1.17432 0.81401 0.74735 0.55439 0.89919 0.94143 0.79631 0.16947 0.19885 0.26207 1.17439 0.81413 0.73754 0.69898 0.88743 0.92978 0.77688 0.16337 0.19397 0.11315 1.17417 0.81429 0.72151 0.74020 0.87997 0.93154 0.92582 0.16508 0.23991 0.23761 0.52152 0.32107 0.51705 0.25127 0.51163 0.27509 0.51087 0.27381 0.51036 0.25982 0.51060 0.26057 0.51092 0.27565 0.51069 0.26988 0.51225 0.23162 0.51673 0.28248 0.51591 0.26968 0.51195 0.26055 0.50476 0.22971 0.50720 0.26530 0.48471 0.17650 0.48926 0.17557 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.411935 -0.440812 -0.204924 0.446041 0.267064 -0.596718 0.021170 0.384977 -0.687976 -0.674745 -0.557400 -0.489622 -0.830114 0.157401 0.231674 0.213274 0.215321 0.229814 0.228826 0.213431 0.219424 0.256126 0.200783 0.214413 0.227504 0.265530 0.227508 0.338793 0.335171 0.00000 1.20852298e+00 4.58797574e-01 -6.67185538e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0718 1.1661 -0.1696 3.2900 -78.6396 -81.6123 -78.9635 6.0024 2.9439 0.1506 1.0989 -1.8738 0.7749 6.0024 2.9439 0.1506 66.9321 5.5145 13.5572 -2.7227 -35.6820 -9.4931 -8.7104 3.5130 1.5996 2.0300 -2549.7430 -1087.7899 -296.5283 36.8344 91.2394 13.7787 -16.9688 12.7707 0.7091 -616.0798 -450.6509 -227.3595 -24.7546 9.1572 -29.3356 0 -578.4541416 7.663E-9 1.885E-5 0.8169976,-1.3931429,0.5761452,4.4626612,2.1886989,0.1119825 C01 [X(C11H16O2)] 1.208523 0.4587976 -0.0667186 @ 0.000020126 -0.000057153 0.000002720 0.000048522 -0.000016196 -0.000055323 0.000011676 0.000021235 -0.000023195 0.000004525 -0.000025412 0.000012440 0.000024645 -0.000020140 -0.000006126 -0.000006567 -0.000001231 -0.000006974 -0.000048726 0.000060034 -0.000003025 -0.000007755 0.000013680 -0.000005480 0.000003711 -0.000004525 0.000016472 -0.000000242 -0.000014406 0.000017741 0.000002739 -0.000009138 -0.000000681 -0.000062445 0.000027893 0.000070617 0.000002837 -0.000000085 -0.000005242 -0.000007620 0.000002029 0.000007551 0.000000347 0.000005042 0.000001795 0.000001886 -0.000007305 0.000003164 0.000001396 -0.000002497 0.000005574 -0.000001572 -0.000004817 0.000002026 0.000004372 -0.000001658 -0.000000281 0.000004400 -0.000004409 -0.000000237 0.000008442 -0.000008378 0.000002863 -0.000003388 0.000000792 -0.000000596 0.000014966 0.000004535 -0.000008927 0.000004617 0.000006521 -0.000006842 -0.000002294 0.000003544 -0.000005266 -0.000003573 0.000005424 -0.000006267 -0.000002514 0.000008975 -0.000002671 -0.000003521 0.000003346 0.000003689 -0.000008990 0.000014298 -0.000009515 164.11649999999997 AuxInfo=1/0/N:9,10,13,11,6,12,3,8,5,4,7,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3/rA:29OOCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s1s4;s5;s3;s3;s7s8;s2s5;s8;s3;s6;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000020402 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:9,10,13,11,6,12,3,8,5,4,7,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3/rA:29OOCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s1s4;s5;s3;s3;s7s8;s2s5;s8;s3;s6;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12611.inp" -scrdir="/scratch/" chk=000020402-Freq.chk nprocshared=8 mem=31GB #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 000020402 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 16 16 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 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 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 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 (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| 0.000087 0.000027 0.099611 0.032009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.008833e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 796.4060703545 162 376 162 49 49 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 29 29 29 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 0 164.11649999999997 AuxInfo=1/0/N:9,10,13,11,6,12,3,8,5,4,7,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3/rA:29OOCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s1s4;s5;s3;s3;s7s8;s2s5;s8;s3;s6;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.470616 0.000000 3.031634 5.984819 0.000000 2.495052 4.751059 1.533321 0.000000 4.233632 2.506066 3.886202 2.489931 0.000000 3.741375 3.520631 2.565564 1.417048 1.413169 0.000000 1.409525 5.113193 2.594310 1.422423 2.827959 2.414778 0.000000 3.701174 3.199733 4.420371 2.887574 1.431076 2.452637 2.462776 0.000000 4.223915 6.039119 1.551090 2.561151 4.448599 3.104982 3.727845 5.216326 0.000000 3.983049 6.670742 1.553574 2.544747 4.501623 3.210852 3.577185 5.160507 2.560512 0.000000 2.384994 4.478701 3.893453 2.472798 2.439533 2.789991 1.415098 1.408695 4.899287 4.762442 0.000000 5.749256 1.487013 5.091664 3.860054 1.515694 2.531938 4.343097 2.568093 5.399222 5.530885 3.842265 0.000000 4.922097 3.256097 5.938623 4.405959 2.569138 3.854436 3.851808 1.518554 6.696090 6.624007 2.541447 3.002255 0.000000 2.561648 6.819784 1.113883 2.175781 4.663253 3.469749 2.684367 4.921123 2.143376 2.155576 4.095358 5.990255 6.412493 0.000000 4.649176 3.681643 2.749189 2.168367 2.161264 1.098263 3.412818 3.439813 2.890001 3.128398 3.888164 2.704139 4.727622 3.815359 0.000000 4.964985 5.495589 2.204439 2.859594 4.184251 2.874611 4.200528 5.207088 1.105346 2.832165 5.186221 4.859767 6.623805 3.081693 2.295038 0.000000 4.876619 7.104959 2.198529 3.517414 5.521039 4.148313 4.610225 6.277147 1.105666 2.797974 5.872608 6.445316 7.770602 2.462917 3.847421 1.783937 0.000000 4.155403 5.896400 2.205757 2.804608 4.526213 3.361113 3.717280 5.150609 1.104496 3.527973 4.790496 5.501915 6.568085 2.509986 3.328596 1.785837 1.793358 0.000000 3.725270 6.979563 2.209104 2.786737 4.629142 3.540025 3.460096 5.065653 3.528033 1.104672 4.556649 5.736993 6.454567 2.521576 3.692044 3.855317 3.807516 4.384587 0.000000 4.683204 7.646179 2.204923 3.508955 5.561594 4.225169 4.497661 6.232973 2.793567 1.105979 5.765559 6.549953 7.710378 2.487276 4.021432 3.155919 2.575173 3.810294 1.794104 0.000000 4.735217 6.184651 2.198736 2.822497 4.215614 2.968308 4.038921 5.120429 2.836209 1.105424 5.025157 4.986314 6.518801 3.085966 2.580442 2.660091 3.181326 3.851297 1.783903 1.788789 0.000000 2.546156 5.252814 4.749777 3.445561 3.443155 3.884234 2.156498 2.181140 5.802680 5.616693 1.094810 4.743317 2.761787 4.753426 4.982482 6.189115 6.724470 5.618568 5.291859 6.573543 5.981701 0.000000 6.219508 2.137237 4.999994 4.028439 2.164430 2.614086 4.821043 3.469905 5.145989 5.246303 4.598996 1.109689 4.079705 6.012312 2.322041 4.425638 6.111802 5.396200 5.574924 6.186659 4.525172 5.586429 0.000000 6.253260 2.042151 5.870800 4.582361 2.183521 3.344191 4.883318 2.824448 6.348429 6.154783 4.176191 1.103075 2.808326 6.735977 3.588951 5.835557 7.380273 6.507685 6.197331 7.206981 5.589783 4.940827 1.793335 0.000000 4.874948 4.202514 6.420582 4.908572 3.476369 4.624051 4.060675 2.176047 7.245374 7.197349 2.649544 4.077066 1.103123 6.726369 5.588410 7.313235 8.296300 7.027368 6.953502 8.259095 7.234578 2.415897 5.153765 3.906016 0.000000 5.695993 2.550051 6.431474 4.922001 2.805759 4.165515 4.554659 2.173928 6.966080 7.194714 3.343667 2.788176 1.103835 6.984747 4.894102 6.779513 8.066989 6.752122 7.164208 8.266741 6.994784 3.644768 3.894092 2.647281 1.795424 0.000000 5.504402 3.657131 6.406771 4.908755 2.976404 4.268824 4.436400 2.178222 7.269253 6.856824 3.194738 3.153015 1.107972 6.937165 5.053970 7.128235 8.320301 7.283649 6.577267 7.961259 6.660618 3.400050 4.145587 2.585704 1.782779 1.778125 0.000000 0.990024 6.985762 2.545288 2.557804 4.725316 3.951988 1.987798 4.440373 3.713468 3.478918 3.231964 6.219444 5.765953 1.792585 4.693256 4.586021 4.189903 3.731291 3.317091 3.999087 4.377556 3.521773 6.541184 6.808538 5.804971 6.492946 6.329772 0.000000 6.225453 0.991379 5.596462 4.471753 2.621054 3.339175 4.916501 3.377440 5.455350 6.443084 4.463011 2.024698 3.710203 6.401302 3.449853 4.932835 6.508252 5.191085 6.873817 7.355091 6.023514 5.275945 2.470158 2.866768 4.551656 3.053791 4.311699 6.664138 0.000000 C11H16O2 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 0 164.11649999999997 AuxInfo=1/0/N:9,10,13,11,6,12,3,8,5,4,7,2,1/E:(1,2)/CRV:4.3,5.3,8.3,9.3,10.3,11.3/rA:29OOCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s1s4;s5;s3;s3;s7s8;s2s5;s8;s3;s6;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1296781 0.5238568 0.4000963 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= 30702 LenC2= 5754 LenP2D= 19532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.78D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.164235526562 -578.245375985274 -0.081140458712 -578.436279402467 -0.190903417193 -578.447250492662 -0.010971090195 -578.453408903097 -0.006158410435 -578.454059670080 -0.000650766983 -578.454087982454 -0.000028312374 -578.454092343441 -0.000004360988 -578.454152274146 -0.000059930705 -578.454152490634 -0.000000216488 -578.454152487298 0.000000003336 -578.454152594756 -0.000000107458 -578.454152603875 -0.000000009120 -578.454152604007 -0.000000000132 -578.454152604038 -0.000000000030 -578.454152604039 -0.000000000001 -578.454152604 16 5.755077092871e+02 -2.940731621769e+03 9.903636895231e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431378. IVT= 99880 IEndB= 99880 NGot= 4160749568 MDV= 4073483483 LenX= 4073483483 LenY= 4073456798 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749112 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340004. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.15D-15 1.11D-09 XBig12= 2.77D+02 9.28D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 7.51D+01 1.38D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 2.02D-01 4.31D-02. 87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 4.47D-05 6.50D-04. 47 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 3.97D-09 8.69D-06. 4 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 3.07D-13 5.45D-08. 2 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 3.52D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 401 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.892 -1.290 131.711 -4.421 -2.993 85.768 284.683 13.992 255.452 -12.758 -13.625 134.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT947.500S 2017-04-26T21:21:05.000+02:00 -18.79015 -18.75341 -9.96472 -9.94135 -9.92740 -9.91447 -9.91318 -9.90576 -9.90415 -9.89675 -9.89416 -9.89344 -9.88231 -0.96778 -0.91613 -0.78256 -0.73957 -0.68859 -0.68422 -0.62614 -0.62406 -0.60217 -0.56164 -0.53661 -0.51798 -0.47843 -0.44815 -0.43138 -0.40911 -0.39587 -0.39133 -0.38569 -0.38298 -0.37137 -0.35955 -0.34798 -0.34657 -0.33892 -0.32976 -0.31998 -0.31490 -0.30933 -0.30093 -0.28686 -0.27946 -0.26870 -0.21613 -0.21471 -0.19058 -0.03534 -0.03230 0.02134 0.05430 0.08093 0.08936 0.10112 0.10495 0.10979 0.11407 0.12309 0.13194 0.13946 0.14415 0.14975 0.16222 0.16356 0.17331 0.17754 0.17991 0.18473 0.18923 0.19727 0.20148 0.21177 0.22199 0.23149 0.25701 0.26031 0.27337 0.27401 0.28401 0.29078 0.30191 0.31362 0.32403 0.32516 0.34266 0.34894 0.35836 0.36273 0.37751 0.38839 0.39550 0.40016 0.40545 0.41789 0.42380 0.42771 0.43902 0.45483 0.47102 0.47429 0.48652 0.50960 0.53016 0.53719 0.56114 0.57093 0.59596 0.63419 0.64400 0.66539 0.72099 0.73712 0.74489 0.75078 0.76650 0.79358 0.85355 0.86029 0.88563 0.91851 0.92450 0.93800 0.95321 0.96358 1.00576 1.00814 1.03003 1.06767 1.07259 1.07994 1.09361 1.10089 1.11019 1.12211 1.14022 1.15175 1.16759 1.18227 1.20454 1.21105 1.23495 1.31819 1.35194 1.37019 1.44535 1.64166 1.72975 22.31072 22.52732 22.55556 22.61181 22.61480 22.63194 22.64538 22.66862 22.70559 22.72359 22.81799 41.48588 41.52442 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.411930 -0.440804 -0.204832 0.445873 0.267001 -0.596653 0.021130 0.385091 -0.687920 -0.674747 -0.557440 -0.489596 -0.830116 0.157382 0.231690 0.213261 0.215299 0.229802 0.228826 0.213426 0.219418 0.256135 0.200787 0.214417 0.227499 0.265528 0.227498 0.338797 0.335177 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.073133 -0.105627 -0.047450 0.445873 0.267001 -0.364962 0.021130 0.385091 -0.029558 -0.013077 -0.301305 -0.074393 -0.109591 0.00000 1.21470469e+00 -4.43873268e-01 5.33089366e-02 1.65892391e+02 -1.28964827e+00 1.31710730e+02 -4.42060631e+00 -2.99307909e+00 8.57684263e+01 -10.0299 -0.0009 -0.0005 -0.0003 6.2616 7.6273 13.5082 73.7959 84.8736 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.0431 73.7925 84.8725 116.5435 141.5186 177.1732 200.4882 218.6242 223.8641 240.2323 263.5943 281.2551 317.3474 347.9843 365.2567 371.4281 408.6777 427.9121 486.4261 501.2301 507.9362 569.0958 628.0894 690.1948 726.5653 746.6768 790.9130 880.7666 884.6752 890.2776 912.4754 919.5475 954.7668 972.0174 1007.3758 1038.7366 1048.8593 1089.2764 1115.6693 1122.9200 1153.1378 1158.4289 1190.2436 1214.3653 1268.2335 1279.8949 1292.7610 1305.7111 1335.1092 1370.3010 1379.2163 1394.3105 1397.5034 1399.5790 1425.2150 1464.4027 1465.2079 1468.4171 1474.9476 1478.9583 1483.6710 1489.4742 1500.1341 1578.3516 1635.2287 2914.7378 2966.7015 2974.0428 2977.7768 2981.8193 3057.2147 3065.5057 3072.3082 3078.1270 3081.4380 3086.0621 3093.7959 3105.0197 3152.3655 3552.1361 3558.0439 2.7595 3.3112 5.0431 3.9498 1.0440 2.4646 2.4880 1.2505 3.6981 1.0920 2.9715 1.9824 2.4342 2.4559 1.5827 1.3123 3.2486 3.2575 3.6354 3.1172 4.3202 3.2671 4.3108 4.4801 5.7356 3.2305 3.2280 1.4584 2.3274 1.7481 1.1718 3.3676 1.4546 1.7059 1.4855 2.4918 1.5292 1.9196 2.4450 1.5203 1.1676 1.8667 2.2282 2.0757 1.3256 1.3701 1.7472 2.1697 1.8368 1.2107 1.1935 2.3604 1.2184 1.3579 3.8462 1.0485 1.0739 1.0549 1.1213 1.0787 1.0990 1.1242 2.6446 6.2680 6.9489 1.0813 1.0684 1.0401 1.0350 1.0353 1.0929 1.0952 1.1001 1.0995 1.1005 1.0998 1.1004 1.0900 1.0917 1.0662 1.0651 0.0001 0.0106 0.0214 0.0316 0.0123 0.0456 0.0589 0.0352 0.1092 0.0371 0.1216 0.0924 0.1444 0.1752 0.1244 0.1067 0.3197 0.3514 0.5068 0.4614 0.6567 0.6234 1.0020 1.2574 1.7839 1.0612 1.1897 0.6666 1.0732 0.8164 0.5749 1.6777 0.7813 0.9496 0.8882 1.5840 0.9912 1.3420 1.7931 1.1295 0.9148 1.4759 1.8599 1.8035 1.2562 1.3223 1.7204 2.1794 1.9291 1.3394 1.3376 2.7036 1.4020 1.5672 4.6030 1.3248 1.3584 1.3402 1.4373 1.3901 1.4254 1.4694 3.5064 9.1999 10.9477 5.4125 5.5404 5.4201 5.4070 5.4237 6.0184 6.0640 6.1179 6.1377 6.1566 6.1711 6.2059 6.1916 6.3920 7.9266 7.9442 0.1183 0.2545 1.8181 1.1248 1.7562 0.6283 0.9421 0.6801 3.7072 0.1704 0.6132 29.7670 11.0516 34.3342 118.0090 95.6094 1.1953 0.4560 5.2958 8.2584 16.5729 1.2552 2.0016 7.4924 5.9425 3.2685 18.8951 6.9819 9.0276 47.6264 1.0848 54.8541 0.1727 3.6364 23.0082 31.3005 17.9893 21.1200 4.4868 149.4193 24.6166 16.3536 8.3659 58.2219 9.3925 2.2879 26.9933 0.6875 22.5803 41.8048 16.2630 9.2402 8.3492 18.7775 0.5968 0.7282 19.5682 3.6595 26.3613 17.3769 4.5056 7.7642 61.0852 45.1368 30.4216 54.8175 67.1142 30.1156 30.6150 31.3142 18.7361 23.0594 0.3481 90.5361 22.5356 33.8336 10.1418 21.7112 6.5516 5.2030 27.2227 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 -0.06 0.03 -0.04 0.06 0.00 0.01 0.07 0.01 0.02 0.06 0.01 0.02 0.04 0.01 0.02 0.08 0.00 0.01 -0.02 0.00 0.01 -0.03 0.03 0.18 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