Gaussian 09 GINC-KIMIK2028 CBGUSER 000095902 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.17479999999983 0 1 AuxInfo=1/0/N:17,12,13,14,10,11,20,18,15,21,8,19,9,16,6,5,4,7,2,3,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1/rA:35OO1O1NN2N2NC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s1s8;s8;s9;s1;s10;s11s13;s5s8;s4s6;s12;s16;s7;s18s19;s6s19;s10;s11;s12;s12;s13;s14;s15;s18;s17;s17;s17;s20;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18843.inp" -scrdir="/scratch/" chk=000095902.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095902 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 5 6 6 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 15 16 17 17 17 18 18 19 19 20 21 9 12 7 7 5 16 34 15 16 21 19 9 10 15 11 13 22 14 23 17 24 25 14 26 27 28 18 30 31 32 20 29 20 21 33 35 1.363 1.426 1.2561 1.256 1.3473 1.4036 1.0134 1.2926 1.3586 1.3519 1.4173 1.395 1.3949 1.4563 1.3949 1.3949 1.0868 1.3949 1.0866 1.5139 1.0972 1.0955 1.3947 1.0861 1.0861 1.1055 1.3918 1.0935 1.095 1.0951 1.3905 1.0852 1.3905 1.3856 1.0869 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 16 4 16 2 2 3 9 9 10 1 1 8 8 8 13 9 9 14 1 1 1 17 17 24 10 10 14 11 11 13 5 5 8 4 4 6 12 12 12 30 30 31 16 16 20 7 7 20 18 18 19 6 6 19 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 16 34 34 15 21 3 19 19 10 15 15 8 11 11 13 22 22 14 23 23 17 24 25 24 25 25 14 26 26 13 27 27 8 28 28 6 18 18 30 31 32 31 32 32 20 29 29 20 21 21 19 33 33 19 35 35 116.9987 120.6917 121.8223 117.4859 113.6777 116.8731 121.8148 119.0944 119.0908 119.9947 120.8839 119.1214 120.8807 119.1223 119.9969 120.0022 121.8709 118.1269 120.0045 120.8739 119.1192 109.0079 111.0187 108.9724 109.165 109.8315 108.8336 120.0041 120.0159 119.98 119.9978 120.0081 119.9941 121.7546 120.9321 117.3132 119.2199 117.75 123.0301 110.9677 110.6285 110.5791 108.8338 108.8375 106.8798 118.418 123.2161 118.3659 121.0317 121.0631 117.9052 119.7294 118.3223 121.9483 124.0442 113.5095 122.4463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 16 34 5 5 34 34 4 4 21 21 16 16 2 2 3 3 10 10 15 15 9 9 15 15 9 9 10 10 1 1 8 8 8 8 22 22 9 9 23 23 1 1 1 24 24 24 25 25 25 10 10 26 26 4 4 6 6 16 16 29 29 7 7 21 21 7 7 20 20 1 1 1 1 1 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 9 9 12 12 12 5 5 16 16 16 16 15 15 16 16 21 21 19 19 19 19 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 8 11 17 24 25 15 15 6 18 6 18 8 28 4 18 19 35 20 21 20 21 1 11 1 11 13 22 13 22 5 28 5 28 14 23 14 23 14 26 14 26 13 27 13 27 30 31 32 30 31 32 30 31 32 11 27 11 27 20 29 20 29 19 33 19 33 18 33 18 33 6 35 6 35 120.0708 -60.0067 -150.6022 -30.315 89.5392 179.9966 -0.0799 179.9178 -0.0454 -0.0089 -179.9721 179.9575 -0.0129 -179.9612 0.0001 -0.0032 -179.9912 -0.0049 179.9797 179.9769 -0.0385 179.9228 0.001 -0.0214 -179.9432 -0.0048 -179.9826 179.9403 -0.0374 -179.9969 -0.0255 0.0584 -179.9701 -179.9193 -0.4858 0.0038 179.4373 0.0038 -179.9669 179.9824 0.0117 -0.0048 179.8662 -179.4483 0.4228 -179.3273 -58.4194 59.7932 59.2504 -179.8416 -61.6291 -60.0015 60.9065 179.119 0.001 -179.87 179.9717 0.1007 179.9566 -0.0328 -0.0052 -179.9945 0.0133 179.9953 -179.9969 -0.0148 179.969 -0.0124 -0.0161 -179.9974 -179.9737 0.0132 0.0113 179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9460 LenP2D= 30133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.25D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00473 0.01222 0.01463 0.01643 0.01669 0.01771 0.01909 0.01991 0.01992 0.02032 0.02141 0.02153 0.02156 0.02157 0.02158 0.02160 0.02169 0.02204 0.02209 0.02214 0.02216 0.02236 0.02280 0.02296 0.02742 0.04144 0.05515 0.05642 0.05716 0.05810 0.10054 0.11175 0.13810 0.14549 0.15723 0.15963 0.15999 0.16000 0.16000 0.16002 0.16003 0.16010 0.16026 0.16055 0.16198 0.21786 0.21917 0.22012 0.22237 0.22436 0.22457 0.22944 0.23720 0.24502 0.24599 0.24905 0.25000 0.25080 0.25301 0.25783 0.30692 0.31000 0.33080 0.33740 0.33933 0.34127 0.34235 0.34294 0.34455 0.35169 0.35181 0.35264 0.35272 0.35330 0.35363 0.35744 0.36702 0.37737 0.41812 0.42689 0.42927 0.43636 0.44913 0.45253 0.45410 0.45786 0.46682 0.47012 0.47286 0.47769 0.49175 0.51116 0.52039 0.54346 0.58744 0.72909 0.79301 0.81040 RFO step: Lambda=-1.71900994D-07. 1 2 0.00148245 0.00000099 0.00000073 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.64904 2.79554 2.45150 2.45019 2.60639 2.61674 1.95137 2.49917 2.59948 2.55680 2.76406 2.70896 2.68741 2.76236 2.67538 2.65876 2.06817 2.66794 2.06596 2.88324 2.09542 2.09549 2.67535 2.06843 2.07024 2.08608 2.69931 2.08816 2.08493 2.08490 2.64254 2.06174 2.68347 2.67799 2.06567 2.06636 2.06639 2.11823 2.13948 2.02547 2.03731 2.05536 2.16197 2.05922 2.06199 2.06671 2.08394 2.13253 2.02090 2.15971 2.10258 2.11572 2.05608 2.11138 2.08999 2.10872 2.08447 1.86546 1.90521 1.90568 1.94451 1.94356 1.89868 2.08719 2.09815 2.09785 2.10418 2.08245 2.09655 2.11338 2.13387 2.03593 1.98521 2.14011 2.15786 1.91778 1.93320 1.93451 1.89149 1.89165 1.89411 2.05713 2.08854 2.13752 2.09533 2.09639 2.09147 2.07215 2.12786 2.08318 2.13241 2.05146 2.09932 3.13985 -0.00189 3.14061 -1.03734 1.03627 -3.14035 0.00083 3.14153 0.00005 0.00032 -3.14115 3.14080 0.00030 3.14158 -0.00014 0.00019 -3.14153 -0.00004 -3.14151 -3.14123 0.00049 3.14138 -0.00007 -0.00026 3.14147 -0.00015 3.14134 3.14149 -0.00020 -3.14054 0.00002 0.00100 3.14156 -3.14118 0.00077 0.00026 -3.14098 0.00019 3.14146 -3.14130 -0.00003 -0.00023 3.14149 3.14101 -0.00045 -3.13692 -1.04761 1.05592 1.06631 -3.12756 -1.02404 -1.05694 1.03238 3.13590 0.00001 3.14147 -3.14127 0.00019 3.14137 0.00009 -0.00009 -3.14137 0.00026 -3.14126 3.14153 0.00002 3.14151 -0.00016 -0.00021 3.14130 3.14145 -0.00002 -0.00002 -3.14148 0.00004 -0.00003 -0.00012 -0.00010 -0.00005 0.00001 -0.00003 -0.00004 0.00001 0.00000 -0.00005 -0.00010 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00005 -0.00002 0.00000 0.00002 -0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00010 0.00007 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00003 0.00000 -0.00001 0.00004 0.00003 -0.00003 0.00002 0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00008 0.00000 -0.00006 -0.00003 -0.00003 -0.00005 -0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 0.00000 -0.00007 -0.00004 -0.00001 -0.00001 0.00013 0.00005 0.00000 -0.00005 0.00008 -0.00002 -0.00003 0.00002 0.00000 -0.00004 0.00007 -0.00002 -0.00008 0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00013 -0.00019 -0.00003 0.00004 0.00007 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00005 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00009 0.00006 -0.00003 -0.00001 0.00004 -0.00003 0.00009 -0.00006 0.00000 0.00002 -0.00003 -0.00087 -0.00093 0.00086 0.00089 0.00094 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00012 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00007 0.00007 -0.00004 0.00002 -0.00011 -0.00006 -0.00001 -0.00001 0.00006 0.00007 0.00035 0.00020 0.00028 0.00013 0.00003 -0.00005 -0.00002 -0.00011 0.00002 0.00008 0.00001 0.00007 0.00003 -0.00006 0.00011 0.00003 -0.00009 -0.00012 -0.00009 -0.00022 -0.00025 -0.00022 -0.00032 -0.00035 -0.00031 -0.00002 0.00006 -0.00009 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00023 -0.00012 -0.00010 -0.00009 0.00002 -0.00004 -0.00003 0.00001 0.00000 -0.00006 -0.00021 0.00007 -0.00008 -0.00002 -0.00002 -0.00002 0.00001 -0.00007 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00010 0.00001 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00007 -0.00011 0.00001 0.00010 -0.00014 -0.00008 -0.00003 -0.00001 0.00003 -0.00007 0.00008 -0.00001 -0.00039 0.00023 0.00016 0.00001 0.00002 -0.00003 -0.00010 0.00013 -0.00003 -0.00006 0.00008 0.00016 -0.00023 -0.00002 0.00009 -0.00001 0.00009 -0.00008 0.00002 0.00011 -0.00013 -0.00005 -0.00009 0.00014 0.00005 -0.00010 0.00005 0.00014 0.00021 -0.00032 0.00000 -0.00003 0.00000 0.00002 -0.00013 0.00012 0.00001 -0.00002 0.00001 -0.00003 0.00010 -0.00006 0.00004 -0.00002 -0.00002 0.00169 0.00179 -0.00019 -0.00046 -0.00021 0.00015 -0.00001 -0.00016 -0.00004 0.00000 0.00011 0.00104 -0.00002 0.00009 -0.00003 -0.00003 0.00002 0.00023 0.00025 -0.00007 -0.00006 -0.00002 -0.00011 0.00003 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0.00002 0.00014 -0.00017 -0.00004 -0.00010 0.00015 0.00010 -0.00013 0.00004 0.00013 0.00020 -0.00030 -0.00001 -0.00004 0.00002 0.00004 -0.00022 0.00018 -0.00002 -0.00003 0.00004 -0.00006 0.00019 -0.00013 0.00004 0.00000 -0.00005 0.00082 0.00086 0.00067 0.00043 0.00072 0.00014 0.00001 -0.00015 -0.00004 -0.00002 0.00009 0.00092 0.00002 0.00008 -0.00004 -0.00002 0.00003 0.00019 0.00020 0.00000 0.00001 -0.00005 -0.00009 -0.00008 -0.00012 0.00010 0.00006 0.00013 0.00009 0.00099 0.00184 0.00097 0.00182 -0.00003 -0.00021 0.00002 -0.00017 -0.00003 0.00007 0.00001 0.00010 0.00006 0.00000 0.00024 0.00018 -0.00203 -0.00183 -0.00187 -0.00209 -0.00189 -0.00193 -0.00211 -0.00191 -0.00195 -0.00005 0.00000 -0.00015 -0.00009 -0.00006 -0.00003 0.00006 0.00009 -0.00003 -0.00001 -0.00006 -0.00004 -0.00001 -0.00003 -0.00003 -0.00005 0.00004 -0.00001 0.00006 0.00000 2.64928 2.79534 2.45138 2.45009 2.60634 2.61679 1.95129 2.49916 2.59952 2.55675 2.76399 2.70873 2.68748 2.76226 2.67535 2.65866 2.06814 2.66789 2.06587 2.88320 2.09533 2.09546 2.67534 2.06841 2.07022 2.08605 2.69919 2.08816 2.08488 2.08484 2.64251 2.06174 2.68338 2.67792 2.06565 2.06635 2.06660 2.11817 2.13949 2.02552 2.03725 2.05527 2.16192 2.05924 2.06203 2.06660 2.08409 2.13249 2.02043 2.15997 2.10278 2.11573 2.05609 2.11136 2.08985 2.10886 2.08448 1.86538 1.90542 1.90565 1.94425 1.94358 1.89883 2.08720 2.09824 2.09775 2.10421 2.08260 2.09638 2.11333 2.13377 2.03608 1.98531 2.13998 2.15789 1.91791 1.93339 1.93421 1.89148 1.89161 1.89413 2.05716 2.08832 2.13770 2.09531 2.09636 2.09151 2.07209 2.12805 2.08305 2.13245 2.05146 2.09928 3.14067 -0.00103 3.14129 -1.03691 1.03699 -3.14021 0.00084 3.14138 0.00002 0.00030 -3.14106 -3.14147 0.00032 -3.14153 -0.00017 0.00017 -3.14150 0.00014 -3.14131 -3.14124 0.00050 3.14133 -0.00017 -0.00034 3.14135 -0.00005 3.14140 -3.14157 -0.00011 -3.13954 0.00186 0.00197 -3.13981 -3.14120 0.00056 0.00028 -3.14114 0.00016 3.14153 -3.14130 0.00008 -0.00017 3.14150 3.14125 -0.00026 -3.13895 -1.04944 1.05405 1.06422 -3.12945 -1.02597 -1.05905 1.03046 3.13395 -0.00004 3.14147 -3.14141 0.00010 3.14131 0.00006 -0.00003 -3.14128 0.00023 -3.14126 3.14147 -0.00002 3.14150 -0.00019 -0.00024 3.14126 3.14148 -0.00003 0.00004 -3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000023 0.006114 0.001482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.798134e-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 R34 R35 R36 1 1 2 3 4 4 4 5 6 6 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 15 16 17 17 17 18 18 19 19 20 21 9 12 7 7 5 16 34 15 16 21 19 9 10 15 11 13 22 14 23 17 24 25 14 26 27 28 18 30 31 32 20 29 20 21 33 35 1.4018 1.4793 1.2973 1.2966 1.3792 1.3847 1.0326 1.3225 1.3756 1.353 1.4627 1.4335 1.4221 1.4618 1.4157 1.407 1.0944 1.4118 1.0933 1.5257 1.1088 1.1089 1.4157 1.0946 1.0955 1.1039 1.4284 1.105 1.1033 1.1033 1.3984 1.091 1.42 1.4171 1.0931 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 9 5 5 16 4 16 2 2 3 9 9 10 1 1 8 8 8 13 9 9 14 1 1 1 17 17 24 10 10 14 11 11 13 5 5 8 4 4 6 12 12 12 30 30 31 16 16 20 7 7 20 18 18 19 6 6 19 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 16 34 34 15 21 3 19 19 10 15 15 8 11 11 13 22 22 14 23 23 17 24 25 24 25 25 14 26 26 13 27 27 8 28 28 6 18 18 30 31 32 31 32 32 20 29 29 20 21 21 19 33 33 19 35 35 118.3957 121.3658 122.5833 116.051 116.7293 117.7637 123.8719 117.9846 118.1435 118.4139 119.4012 122.1849 115.789 123.7423 120.4687 121.2221 117.805 120.973 119.7475 120.8209 119.4316 106.8828 109.1604 109.1875 111.4125 111.3578 108.7863 119.587 120.2152 120.1978 120.5609 119.3157 120.1234 121.0877 122.2619 116.6504 113.7444 122.6195 123.6361 109.8807 110.7641 110.8392 108.3745 108.3837 108.5246 117.8646 119.6645 122.4709 120.0536 120.1141 119.8323 118.7254 121.9171 119.3574 122.1779 117.5399 120.2822 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 9 9 16 34 5 5 34 34 4 4 21 21 16 16 2 2 3 3 10 10 15 15 9 9 15 15 9 9 10 10 1 1 8 8 8 8 22 22 9 9 23 23 1 1 1 24 24 24 25 25 25 10 10 26 26 4 4 6 6 16 16 29 29 7 7 21 21 7 7 20 1 1 1 1 1 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 9 9 12 12 12 5 5 16 16 16 16 15 15 16 16 21 21 19 19 19 19 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 8 11 17 24 25 15 15 6 18 6 18 8 28 4 18 19 35 20 21 20 21 1 11 1 11 13 22 13 22 5 28 5 28 14 23 14 23 14 26 14 26 13 27 13 27 30 31 32 30 31 32 30 31 32 11 27 11 27 20 29 20 29 19 33 19 33 18 33 18 33 6 35 6 179.9 -0.1082 179.944 -59.4354 59.3737 -179.9288 0.0476 179.9964 0.0031 0.0186 -179.9747 -180.0456 0.0172 -180.001 -0.0078 0.0109 -179.9962 -0.0025 -179.9952 -179.9795 0.0279 179.9878 -0.0042 -0.0149 179.9931 -0.0088 179.9855 -180.006 -0.0117 -179.9396 0.0009 0.0575 -180.0019 -179.9763 0.0439 0.0151 -179.9647 0.0107 179.9926 -179.9834 -0.0015 -0.0133 179.9943 179.9668 -0.0256 -179.7325 -60.0236 60.4996 61.0949 -179.1962 -58.6731 -60.558 59.1509 179.6741 0.0005 179.9928 -179.9814 0.0109 179.9874 0.0051 -0.0052 -179.9875 0.0149 -179.9807 179.9966 0.0011 179.9952 -0.0092 -0.0122 179.9835 179.9915 -0.0012 -0.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,12,13,14,10,11,20,18,15,21,8,19,9,16,6,5,4,7,2,3,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1/rA:35OO1O1NN2N2NC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s1s8;s8;s9;s1;s10;s11s13;s5s8;s4s6;s12;s16;s7;s18s19;s6s19;s10;s11;s12;s12;s13;s14;s15;s18;s17;s17;s17;s20;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.991020 0.000000 11.098769 2.195194 0.000000 4.846161 6.286943 6.253777 0.000000 4.135657 6.873513 7.202929 1.347350 0.000000 7.115299 4.722127 4.096108 2.382757 3.617062 0.000000 10.380414 1.256097 1.256040 5.562921 6.351100 3.702305 0.000000 2.399011 9.124595 9.595831 3.587819 2.402693 5.960789 8.703332 0.000000 1.362971 10.482220 10.853163 4.686864 3.661980 7.062800 10.011385 1.394952 0.000000 3.667196 8.848682 9.634308 4.160860 2.817937 6.392625 8.617552 1.394881 2.416001 0.000000 2.377843 11.468771 12.009939 5.958203 4.818113 8.340749 11.100380 2.416077 1.394938 2.789683 0.000000 1.426008 11.897916 11.931604 5.751866 5.133806 7.928656 11.256245 3.464799 2.378207 4.634630 2.963656 0.000000 4.152623 9.997864 10.921050 5.553992 4.212540 7.781485 9.861784 2.416086 2.789762 1.394945 2.415848 4.960504 0.000000 3.653461 11.250433 12.040640 6.319821 5.038045 8.654590 11.033190 2.789883 2.416109 2.415980 1.394882 4.273072 1.394731 0.000000 2.843148 8.157260 8.391803 2.210185 1.292583 4.591455 7.595369 1.456303 2.480366 2.458392 3.755818 3.882486 3.741379 4.246071 0.000000 6.238661 4.912348 4.876856 1.403605 2.390818 1.358560 4.159348 4.788988 5.992292 5.089292 7.200384 7.132624 6.468369 7.403473 3.519514 0.000000 2.394060 12.017774 11.776463 5.813361 5.536813 7.722525 11.244360 4.432315 3.604564 5.733575 4.423835 1.513867 6.280965 5.727096 4.376226 7.163385 0.000000 6.869785 4.135474 4.711027 2.392999 2.740339 2.417469 3.710198 5.016395 6.356074 4.926123 7.398346 7.816330 6.213200 7.337394 4.028899 1.391809 8.067473 0.000000 8.965366 2.306033 2.305944 4.145904 4.959162 2.417616 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0.81489 0.95714 0.88470 -0.08401 -0.20315 0.21710 1.17438 0.81400 0.75880 0.54092 0.93357 0.96365 0.72707 0.01967 0.14876 0.20457 1.17437 0.81405 0.76794 0.53192 0.89869 0.96429 0.74131 0.17261 0.18152 0.18878 0.51642 0.21605 0.51733 0.24015 0.51921 0.27112 0.52242 0.26557 0.51984 0.24237 0.51964 0.24309 0.51208 0.25259 0.51069 0.20453 0.51158 0.27070 0.51196 0.25360 0.51312 0.26901 0.51044 0.19601 0.49596 0.21092 0.51230 0.18953 -9.5046 0.6519 -1.1144 9.5919 -153.3977 -112.8191 -124.5628 -1.2749 7.2743 -1.5132 -23.1378 17.4407 5.6971 -1.2749 7.2743 -1.5132 -524.6652 -29.1903 4.4340 -42.3889 32.2667 -12.4108 28.9759 1.2486 -6.0349 4.6104 -14570.2500 -1767.5910 -190.9416 239.9732 182.6155 98.3671 15.8394 -26.1379 2.2206 -2294.0869 -2116.0356 -359.8893 -69.2453 28.5274 -4.9959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,12,13,14,10,11,20,18,15,21,8,19,9,16,6,5,4,7,2,3,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1/rA:35OO1O1NN2N2NC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s1s8;s8;s9;s1;s10;s11s13;s5s8;s4s6;s12;s16;s7;s18s19;s6s19;s10;s11;s12;s12;s13;s14;s15;s18;s17;s17;s17;s20;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.088066 0.000000 11.098691 2.288882 0.000000 4.844404 6.346084 6.265722 0.000000 4.083251 7.039820 7.318665 1.379242 0.000000 7.022106 4.790783 4.139465 2.311629 3.604872 0.000000 10.424046 1.297277 1.296586 5.591577 6.483809 3.749116 0.000000 2.401786 9.325324 9.738598 3.666880 2.425333 5.973122 8.866054 0.000000 1.401810 10.711322 11.009505 4.798159 3.712776 7.097970 10.196448 1.433521 0.000000 3.703241 9.122936 9.867218 4.281014 2.903017 6.465602 8.859042 1.422117 2.453062 0.000000 2.484785 11.743085 12.211955 6.091302 4.896786 8.402703 11.328706 2.473363 1.415749 2.828263 0.000000 1.479335 12.550284 12.489970 6.266968 5.560770 8.378812 11.857810 3.763815 2.475051 4.927483 2.894372 0.000000 4.233887 10.307039 11.184925 5.686193 4.309163 7.868294 10.133753 2.465003 2.834129 1.406953 2.455619 5.152980 0.000000 3.754919 11.555900 12.285607 6.455162 5.128378 8.732280 11.295079 2.843168 2.445618 2.439423 1.411811 4.305841 1.415737 0.000000 2.761032 8.350225 8.521232 2.300470 1.322506 4.607233 7.749928 1.461778 2.499845 2.524637 3.801324 4.239182 3.813180 4.304711 0.000000 6.215128 4.972452 4.937170 1.384717 2.409961 1.375583 4.210791 4.833833 6.073561 5.173573 7.301916 7.647332 6.565019 7.505099 3.584462 0.000000 2.413983 12.869443 12.535222 6.525457 6.122488 8.397883 12.048488 4.803690 3.735813 6.115337 4.390465 1.525745 6.536458 5.795717 4.863509 7.897662 0.000000 6.949262 4.180879 4.793385 2.467845 2.872721 2.471714 3.766980 5.153314 6.530920 5.095314 7.593447 8.423134 6.393395 7.529084 4.192874 1.428413 8.877027 0.000000 8.961381 2.367085 2.368466 4.130547 5.038066 2.425090 1.462677 7.436217 8.749991 7.504685 9.905376 10.395838 8.816787 9.929210 6.293047 2.748532 10.605949 2.425009 0.000000 8.335543 2.783821 3.658805 3.711097 4.267130 2.845402 2.497261 6.543363 7.927569 6.405938 8.971061 9.806022 7.652037 8.845353 5.584371 2.421357 10.210221 1.398374 1.420029 0.000000 8.346671 3.655896 2.786484 3.556125 4.739062 1.353000 2.495522 7.156027 8.350317 7.492717 9.615397 9.719192 8.872984 9.840303 5.850483 2.335979 9.750175 2.797078 1.417130 2.454974 0.000000 4.561452 8.135521 9.018808 3.895562 2.565684 5.891052 7.953508 2.161526 3.435824 1.094426 3.922508 5.882676 2.182237 3.439674 2.724568 4.538534 6.965073 4.225569 6.650557 5.469861 6.791348 0.000000 2.763857 12.785203 13.177792 6.984982 5.862696 9.285518 12.331919 3.468881 2.187600 3.921410 1.093260 2.571353 3.440508 2.169172 4.685281 8.247137 4.087527 8.620083 10.896122 10.006471 10.534931 5.015717 0.000000 2.120083 13.023997 13.040010 6.820620 6.035933 8.962922 12.373106 4.092919 2.757503 5.108937 2.836275 1.108847 5.155153 4.181921 4.735142 8.181880 2.189232 8.885781 10.915018 10.271203 10.289119 6.106080 2.329416 0.000000 2.120457 13.029371 13.045399 6.824198 6.038827 8.967432 12.378435 4.094107 2.757510 5.109694 2.834351 1.108885 5.154752 4.180312 4.737411 8.186086 2.188574 8.890093 10.920047 10.275977 10.294007 6.107396 2.325925 1.803085 0.000000 5.328296 10.359344 11.444345 6.344908 4.973836 8.408668 10.322884 3.455005 3.928694 2.174307 3.446391 6.223792 1.094568 2.182033 4.696575 7.059415 7.624416 6.672890 9.085246 7.825742 9.303620 2.521033 4.341363 6.179960 6.179551 0.000000 4.647884 12.484315 13.300720 7.541044 6.204214 9.809038 12.280465 3.938687 3.434776 3.433699 2.169783 4.950487 2.182028 1.095526 5.400178 8.565050 6.474097 8.523037 10.937187 9.810434 10.897267 4.350187 2.485416 4.696089 4.693715 2.516096 0.000000 2.336334 8.875705 8.772980 2.549629 2.127488 4.685792 8.140467 2.191575 2.673571 3.487853 4.086386 3.722976 4.655977 4.887514 1.103904 3.933751 4.046192 4.831968 6.680007 6.176797 6.012853 3.813474 4.781710 4.333312 4.335877 5.621802 5.962143 0.000000 6.577584 4.882344 5.786871 2.723585 2.564510 3.440448 4.678252 4.537733 5.962072 4.241927 6.892261 8.054937 5.465779 6.678220 3.843583 2.184787 8.685569 1.091024 3.435277 2.187225 3.886368 3.283570 7.953921 8.457993 8.461950 5.658410 7.628632 4.680884 0.000000 3.385244 13.971365 13.606992 7.628756 7.217117 9.474045 13.140790 5.785735 4.604633 7.039528 5.020652 2.166935 7.319879 6.428686 5.946135 8.999087 1.105008 9.981313 11.701552 11.315209 10.824697 7.941935 4.498398 2.535282 2.531020 8.389006 6.972594 5.149848 9.777936 0.000000 2.667381 12.521642 12.100980 6.230056 5.953556 7.990508 11.662318 4.898521 4.003482 6.247858 4.812028 2.176863 6.794066 6.175937 4.765781 7.573019 1.103299 8.612931 10.236645 9.912694 9.331676 7.018565 4.633928 3.106442 2.534557 7.880099 6.918528 3.873244 8.494926 1.790790 0.000000 2.672443 12.524467 12.103495 6.234587 5.958703 7.993846 11.665077 4.903970 4.008395 6.253241 4.816085 2.177797 6.799069 6.180297 4.771324 7.576929 1.103280 8.616817 10.239716 9.916132 9.334655 7.024054 4.636766 2.533492 3.106677 7.885069 6.922421 3.878587 8.499080 1.790879 1.791079 0.000000 9.060599 2.450734 3.993463 4.637500 4.981451 3.937914 2.706648 7.096768 8.516574 6.750974 9.449055 10.539544 7.887485 9.167342 6.300811 3.433532 11.049788 2.183258 2.175627 1.093105 3.441192 5.731148 10.514432 10.962250 10.967098 7.910428 10.068771 7.003655 2.562041 12.152993 10.785277 10.788650 0.000000 4.652007 6.955204 6.551369 1.032619 2.121928 2.414953 6.059274 4.010001 4.906243 4.887860 6.283901 5.974637 6.263216 6.853124 2.549217 2.059046 6.000654 3.367957 4.634534 4.480402 3.765976 4.682881 7.069386 6.588956 6.592469 7.029259 7.948650 2.329805 3.742006 7.086597 5.639368 5.643741 5.479691 0.000000 9.065354 4.008057 2.471464 4.407565 5.676919 2.096281 2.721379 8.064620 9.191523 8.493864 10.498839 10.382265 9.885889 10.803137 6.703203 3.320975 10.273696 3.890530 2.183283 3.448302 1.093470 7.835522 11.378730 10.978110 10.983114 10.353863 11.872417 6.733846 4.979563 11.320011 9.810727 9.813332 4.346724 4.415733 0.000000 0.7427315 0.0949387 0.0842700 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9288 LenP2D= 29476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.82D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -984.751562585922 -984.750422605537 0.001139980385 -985.124240868475 -0.373818262938 -985.142402801462 -0.018161932986 -985.164323234353 -0.021920432891 -985.172590586160 -0.008267351807 -985.176705923638 -0.004115337477 -985.177667112011 -0.000961188373 -985.177685836162 -0.000018724151 -985.177690793078 -0.000004956916 -985.177670621499 0.000020171579 -985.177670749150 -0.000000127651 -985.177670750165 -0.000000001015 -985.177670796205 -0.000000046040 -985.177670852673 -0.000000056468 -985.177670856270 -0.000000003597 -985.177670856343 -0.000000000073 -985.177670856382 -0.000000000039 -985.177670856389 -0.000000000007 -985.177670856 19 9.821384925880e+02 -5.286182978031e+03 1.825262058714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.73939071e+00 2.56482819e-01 -4.38424338e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023862202 0.020487474 0.021825440 0.006984657 -0.052380581 -0.008144188 0.028558497 0.044688140 0.005773114 0.046803114 0.009632387 -0.000404948 0.008621684 -0.014336602 -0.002222426 -0.007258523 0.006538937 0.001177164 -0.002065442 0.001788882 0.000279620 0.029002382 0.012748907 0.002581854 -0.015410232 -0.015419927 -0.001402011 -0.002093692 -0.023529298 -0.002265405 -0.011895637 -0.006625037 -0.001248087 -0.016651000 0.015340970 -0.014920554 0.007971144 -0.010487916 -0.002087125 -0.011608323 -0.004212163 -0.000343158 -0.034566966 0.010315866 0.002128809 -0.028640081 0.005654987 0.001794601 0.004089097 0.003456588 0.005450432 0.012927375 -0.028790652 -0.004846547 -0.011243974 0.000338249 0.000463840 -0.011995712 -0.021805171 -0.002830508 -0.005009087 0.032523134 0.005139140 0.006380803 0.004125423 0.000489581 -0.004440462 0.004450082 0.000993648 0.000204086 -0.006165176 -0.005662423 -0.009664439 -0.000925235 -0.000700833 0.001168446 -0.006005593 -0.000997051 -0.005273234 -0.003657018 -0.000146153 -0.003057671 -0.000078791 0.000568245 -0.006491222 0.001915522 0.000551082 -0.004065113 0.003315396 -0.004511138 -0.002313032 0.003143823 0.005061385 0.005757214 0.000636588 -0.003402757 0.006073929 -0.002611542 -0.000593845 -0.002819059 0.015398630 0.002648379 0.008158271 0.000530720 -0.000197174 0.052380581 0.013502909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -985.208842638719 -985.208869424765 -0.000026786046 -985.208869215536 0.000000209228 -985.208869393298 -0.000000177762 -985.208869543339 -0.000000150041 -985.208869572484 -0.000000029145 -985.208869573676 -0.000000001192 -985.208869573837 -0.000000000161 -985.208869573885 -0.000000000048 -985.208869573874 0.000000000011 -985.208869574 10 9.806881036471e+02 -5.222644540682e+03 1.794580521973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810635 -18.786829 -18.786618 -14.199651 -14.084786 -14.059515 -14.023763 -10.006361 -9.985455 -9.975179 -9.969355 -9.965140 -9.956999 -9.947019 -9.935182 -9.934930 -9.926149 -9.923515 -9.920678 -9.916713 -9.909808 -1.094382 -0.986581 -0.968929 -0.938799 -0.897435 -0.812202 -0.788990 -0.772378 -0.729485 -0.724102 -0.702629 -0.678446 -0.647739 -0.616745 -0.601670 -0.595896 -0.558728 -0.550593 -0.545843 -0.520530 -0.500995 -0.491172 -0.480113 -0.461377 -0.457919 -0.451447 -0.448082 -0.424770 -0.420851 -0.419299 -0.415912 -0.411497 -0.399290 -0.390027 -0.376395 -0.370869 -0.369138 -0.364673 -0.358573 -0.342449 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35 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.280869 -0.213686 -0.213111 -0.355942 0.040720 -0.025668 0.037107 0.276764 0.251566 -0.345999 -0.365581 -0.248486 -0.251025 -0.222797 -0.405363 0.139393 -0.679810 -0.276613 0.378487 -0.285379 -0.435490 0.267537 0.242525 0.209666 0.212017 0.237786 0.237266 0.235334 0.284782 0.217727 0.234438 0.217871 0.293546 0.293122 0.298165 0.00000 -14.05952 -14.02376 -10.00636 -9.98546 -9.97518 -9.96935 -9.96514 -9.95700 -9.94702 -9.93518 -9.93493 -9.92615 -9.92351 -9.92068 -9.91671 -9.90981 -1.09438 -0.98658 -0.96893 -0.93880 -0.89744 -0.81220 -0.78899 -0.77238 -0.72948 -0.72410 -0.70263 -0.67845 -0.64774 -0.61675 -0.60167 -0.59590 -0.55873 -0.55059 -0.54584 -0.52053 -0.50099 -0.49117 -0.48011 -0.46138 -0.45792 -0.45145 -0.44808 -0.42477 -0.42085 -0.41930 -0.41591 -0.41150 -0.39929 -0.39003 -0.37639 -0.37087 -0.36914 -0.36467 -0.35857 -0.34245 -0.33656 -0.32763 -0.29929 -0.29436 -0.29293 -0.28074 -0.25646 -0.25471 -0.25097 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13232 0.85937 0.94171 0.91014 1.10278 1.02580 1.30422 0.30063 0.24075 0.47228 1.13276 0.85884 0.98964 0.93368 1.32553 0.91006 1.05018 0.43579 0.21006 0.38013 1.13276 0.85884 0.98994 0.93439 1.18548 1.04942 1.05048 0.35857 0.28620 0.37887 1.15916 0.83102 0.83281 0.74264 0.94984 0.96516 1.17984 0.10096 0.16016 0.44134 1.15984 0.83016 0.89548 0.77399 0.90807 1.08793 0.88187 -0.03335 0.21658 0.27919 1.15972 0.83037 0.88399 0.74457 0.94952 1.11874 0.86883 -0.05375 0.25864 0.30272 1.15965 0.83048 0.89269 0.64882 0.99945 0.94364 0.96910 0.17010 0.04287 0.31560 1.17430 0.81393 0.75168 0.44724 0.89206 0.91915 0.81415 -0.14491 -0.16177 0.22897 1.17445 0.81387 0.77372 0.33343 0.96095 0.76219 0.80575 -0.06456 -0.01004 0.20360 1.17439 0.81400 0.75473 0.55860 0.95651 0.90762 0.74288 0.15241 0.05917 0.22619 1.17431 0.81415 0.74726 0.52146 0.92429 0.91622 0.80152 0.15101 0.01791 0.28392 1.17443 0.81420 0.74831 0.60994 0.73117 0.87965 0.96665 0.07575 0.06553 0.17767 1.17438 0.81416 0.75176 0.53050 0.90621 0.94042 0.76972 -0.03963 0.14882 0.24918 1.17443 0.81411 0.75640 0.53854 0.93518 0.91822 0.74290 0.06620 0.04464 0.23732 1.17434 0.81410 0.76439 0.52724 0.87429 0.95571 0.77470 0.03250 0.22801 0.22686 1.17440 0.81419 0.78103 0.25582 0.84066 0.92391 0.78812 -0.07594 0.12596 0.19013 1.17421 0.81433 0.72507 0.69207 0.92752 0.85545 0.93776 0.21031 0.11516 0.23188 1.17432 0.81418 0.75252 0.51578 0.93902 0.91071 0.78602 0.05196 0.09552 0.23653 1.17431 0.81409 0.76312 0.34986 0.78590 0.94257 0.87093 -0.09012 -0.20163 0.23730 1.17442 0.81404 0.76011 0.54656 0.92570 0.95831 0.71852 0.01344 0.12977 0.20981 1.17442 0.81408 0.76827 0.54292 0.89501 0.95655 0.73166 0.16960 0.16592 0.19244 0.51288 0.22314 0.51640 0.23522 0.51435 0.27149 0.51435 0.27169 0.51512 0.25189 0.51536 0.25436 0.50974 0.23549 0.50785 0.21355 0.50700 0.27892 0.50829 0.25942 0.50836 0.25938 0.50591 0.20366 0.48478 0.21015 0.50810 0.20089 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.289997 -0.226682 -0.224954 -0.362947 0.000229 -0.063336 0.027601 0.265197 0.246651 -0.346524 -0.352052 -0.243312 -0.245524 -0.227936 -0.372152 0.181722 -0.683779 -0.276556 0.353659 -0.250681 -0.410867 0.263981 0.248382 0.214166 0.213959 0.232988 0.230277 0.254765 0.278598 0.214075 0.232286 0.232260 0.290422 0.305072 0.291011 0.00000 -4.38731766e+00 4.76269175e-01 -1.58493617e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.1514 1.2106 -0.4029 11.2242 -149.2652 -111.4752 -125.3933 -4.7691 0.0583 -0.6335 -20.5540 17.2360 3.3179 -4.7691 0.0583 -0.6335 -669.9887 -19.3110 23.3178 -57.3379 62.5501 -16.3382 18.6655 4.7248 5.3955 4.3648 -15586.1614 -1817.7409 -159.3355 241.1669 -253.4022 218.3492 28.6364 -224.0190 30.6863 -2406.6293 -2264.1156 -371.0144 5.4802 -67.1628 39.1450 0 -985.2088696 3.842E-9 3.125E-5 -15.2813791,12.8145764,2.4668027,-3.5456892,0.0433813,-0.4709693 C01 [X(C14H14N4O3)] -4.3873177 0.4762692 -0.1584936 @ 0.000015249 0.000052140 -0.000002848 -0.000027288 0.000111269 -0.000022161 -0.000053478 -0.000090543 -0.000017219 -0.000062759 0.000019239 0.000013157 0.000016590 0.000006294 -0.000013820 0.000006413 0.000026102 -0.000000661 0.000029098 -0.000006457 0.000053677 -0.000054477 0.000118675 0.000023952 0.000017352 -0.000134946 -0.000000643 0.000003691 -0.000010687 0.000011968 -0.000008190 0.000037919 -0.000023487 0.000017952 -0.000041495 -0.000020014 0.000013070 -0.000003846 0.000001177 0.000004606 0.000010725 0.000002603 -0.000004750 -0.000028974 -0.000053495 0.000035275 -0.000061903 0.000009188 -0.000013930 -0.000005254 0.000012381 -0.000008723 0.000045136 0.000000069 0.000045482 -0.000005897 -0.000009914 -0.000007024 0.000009187 -0.000002177 0.000002018 -0.000048650 -0.000008138 -0.000011346 -0.000005447 0.000002506 0.000018742 -0.000029131 0.000015082 0.000001908 0.000031062 0.000013628 0.000026460 0.000013105 0.000002738 -0.000013718 0.000004766 0.000003577 0.000010628 -0.000012675 -0.000001769 0.000016641 0.000012489 0.000024830 -0.000009076 0.000008194 -0.000000628 0.000007763 0.000013215 -0.000011424 -0.000012532 0.000011817 -0.000010349 0.000004071 -0.000024092 0.000008648 0.000003635 0.000006059 0.000000908 -0.000005980 -0.000029472 -0.000001235 -0.000003372 0.000002077 -0.000000107 272.17479999999983 AuxInfo=1/0/N:17,12,13,14,10,11,20,18,15,21,8,19,9,16,6,5,4,7,2,3,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1/rA:35OO1O1NN2N2NC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s1s8;s8;s9;s1;s10;s11s13;s5s8;s4s6;s12;s16;s7;s18s19;s6s19;s10;s11;s12;s12;s13;s14;s15;s18;s17;s17;s17;s20;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000095902 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H14N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.17479999999983 0 1 AuxInfo=1/0/N:17,12,13,14,10,11,20,18,15,21,8,19,9,16,6,5,4,7,2,3,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1/rA:35OO1O1NN2N2NC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s1s8;s8;s9;s1;s10;s11s13;s5s8;s4s6;s12;s16;s7;s18s19;s6s19;s10;s11;s12;s12;s13;s14;s15;s18;s17;s17;s17;s20;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3863.inp" -scrdir="/scratch/" chk=000095902-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095902 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000045 0.019406 0.006661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.611774e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1462.1670471870 238 560 238 75 75 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,12,13,14,10,11,20,18,15,21,8,19,9,16,6,5,4,7,2,3,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1/rA:35OO1O1NN2N2NC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s1s8;s8;s9;s1;s10;s11s13;s5s8;s4s6;s12;s16;s7;s18s19;s6s19;s10;s11;s12;s12;s13;s14;s15;s18;s17;s17;s17;s20;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.088066 0.000000 11.098691 2.288882 0.000000 4.844404 6.346084 6.265722 0.000000 4.083251 7.039819 7.318665 1.379242 0.000000 7.022106 4.790782 4.139465 2.311629 3.604872 0.000000 10.424046 1.297276 1.296586 5.591577 6.483809 3.749116 0.000000 2.401786 9.325324 9.738598 3.666880 2.425333 5.973122 8.866054 0.000000 1.401810 10.711321 11.009504 4.798158 3.712775 7.097969 10.196448 1.433521 0.000000 3.703242 9.122936 9.867219 4.281014 2.903018 6.465602 8.859043 1.422117 2.453062 0.000000 2.484785 11.743084 12.211955 6.091302 4.896786 8.402703 11.328706 2.473363 1.415749 2.828263 0.000000 1.479335 12.550284 12.489970 6.266968 5.560770 8.378812 11.857810 3.763814 2.475051 4.927482 2.894371 0.000000 4.233887 10.307039 11.184926 5.686193 4.309163 7.868294 10.133754 2.465003 2.834129 1.406953 2.455619 5.152979 0.000000 3.754920 11.555900 12.285608 6.455162 5.128378 8.732281 11.295079 2.843168 2.445618 2.439423 1.411811 4.305840 1.415737 0.000000 2.761033 8.350225 8.521233 2.300470 1.322506 4.607233 7.749929 1.461778 2.499844 2.524637 3.801324 4.239182 3.813179 4.304711 0.000000 6.215128 4.972452 4.937171 1.384717 2.409960 1.375583 4.210792 4.833833 6.073561 5.173573 7.301916 7.647332 6.565019 7.505100 3.584462 0.000000 2.413983 12.869442 12.535222 6.525457 6.122488 8.397883 12.048488 4.803689 3.735813 6.115337 4.390464 1.525745 6.536457 5.795717 4.863509 7.897661 0.000000 6.949262 4.180879 4.793385 2.467845 2.872721 2.471714 3.766981 5.153314 6.530919 5.095314 7.593447 8.423133 6.393395 7.529084 4.192874 1.428413 8.877027 0.000000 8.961382 2.367084 2.368466 4.130547 5.038067 2.425090 1.462677 7.436218 8.749991 7.504686 9.905376 10.395838 8.816788 9.929211 6.293047 2.748533 10.605950 2.425010 0.000000 8.335544 2.783820 3.658805 3.711098 4.267130 2.845402 2.497261 6.543364 7.927570 6.405939 8.971061 9.806023 7.652038 8.845354 5.584372 2.421358 10.210221 1.398375 1.420029 0.000000 8.346672 3.655896 2.786483 3.556126 4.739063 1.353001 2.495522 7.156028 8.350317 7.492718 9.615397 9.719192 8.872984 9.840304 5.850483 2.335979 9.750175 2.797078 1.417130 2.454974 0.000000 4.561452 8.135520 9.018809 3.895561 2.565683 5.891051 7.953508 2.161526 3.435823 1.094427 3.922508 5.882675 2.182237 3.439675 2.724568 4.538534 6.965072 4.225569 6.650558 5.469862 6.791348 0.000000 2.763857 12.785202 13.177792 6.984981 5.862695 9.285517 12.331919 3.468881 2.187601 3.921409 1.093260 2.571353 3.440507 2.169171 4.685281 8.247136 4.087527 8.620083 10.896122 10.006471 10.534931 5.015716 0.000000 2.120082 13.023996 13.040010 6.820619 6.035932 8.962921 12.373106 4.092918 2.757503 5.108937 2.836275 1.108846 5.155152 4.181921 4.735142 8.181880 2.189231 8.885781 10.915018 10.271203 10.289119 6.106080 2.329416 0.000000 2.120456 13.029370 13.045399 6.824197 6.038827 8.967432 12.378435 4.094107 2.757510 5.109694 2.834352 1.108885 5.154752 4.180312 4.737411 8.186086 2.188573 8.890093 10.920048 10.275978 10.294007 6.107396 2.325925 1.803085 0.000000 5.328296 10.359344 11.444345 6.344907 4.973835 8.408668 10.322884 3.455005 3.928694 2.174306 3.446391 6.223792 1.094569 2.182034 4.696574 7.059415 7.624416 6.672889 9.085246 7.825743 9.303620 2.521033 4.341363 6.179960 6.179552 0.000000 4.647883 12.484314 13.300720 7.541044 6.204214 9.809038 12.280465 3.938687 3.434776 3.433699 2.169783 4.950486 2.182028 1.095525 5.400178 8.565049 6.474097 8.523037 10.937187 9.810435 10.897267 4.350187 2.485416 4.696089 4.693716 2.516097 0.000000 2.336334 8.875705 8.772981 2.549629 2.127489 4.685792 8.140468 2.191575 2.673570 3.487854 4.086386 3.722976 4.655978 4.887515 1.103905 3.933751 4.046191 4.831968 6.680008 6.176798 6.012854 3.813475 4.781709 4.333311 4.335877 5.621802 5.962143 0.000000 6.577584 4.882343 5.786871 2.723585 2.564510 3.440448 4.678252 4.537733 5.962071 4.241927 6.892261 8.054937 5.465779 6.678220 3.843583 2.184787 8.685569 1.091024 3.435277 2.187225 3.886369 3.283570 7.953921 8.457993 8.461950 5.658410 7.628632 4.680885 0.000000 3.385243 13.971364 13.606992 7.628756 7.217117 9.474044 13.140790 5.785734 4.604633 7.039527 5.020652 2.166935 7.319879 6.428686 5.946135 8.999086 1.105008 9.981312 11.701552 11.315209 10.824697 7.941934 4.498398 2.535282 2.531020 8.389007 6.972593 5.149847 9.777936 0.000000 2.667380 12.521641 12.100980 6.230056 5.953556 7.990508 11.662318 4.898520 4.003482 6.247858 4.812028 2.176864 6.794065 6.175937 4.765781 7.573018 1.103299 8.612931 10.236646 9.912695 9.331676 7.018565 4.633928 3.106442 2.534557 7.880099 6.918528 3.873243 8.494926 1.790790 0.000000 2.672443 12.524466 12.103494 6.234587 5.958703 7.993846 11.665077 4.903969 4.008395 6.253241 4.816085 2.177797 6.799068 6.180297 4.771324 7.576928 1.103281 8.616816 10.239716 9.916132 9.334655 7.024054 4.636766 2.533492 3.106678 7.885069 6.922421 3.878586 8.499080 1.790879 1.791079 0.000000 9.060599 2.450733 3.993463 4.637500 4.981450 3.937914 2.706648 7.096768 8.516573 6.750974 9.449055 10.539544 7.887485 9.167343 6.300811 3.433532 11.049788 2.183258 2.175627 1.093105 3.441192 5.731148 10.514432 10.962250 10.967098 7.910428 10.068771 7.003655 2.562041 12.152993 10.785277 10.788650 0.000000 4.652007 6.955204 6.551370 1.032619 2.121928 2.414953 6.059274 4.010001 4.906242 4.887861 6.283901 5.974637 6.263216 6.853124 2.549218 2.059045 6.000653 3.367957 4.634535 4.480402 3.765977 4.682881 7.069386 6.588956 6.592468 7.029258 7.948650 2.329805 3.742006 7.086596 5.639367 5.643741 5.479691 0.000000 9.065354 4.008057 2.471464 4.407566 5.676919 2.096281 2.721380 8.064620 9.191523 8.493865 10.498839 10.382264 9.885890 10.803138 6.703204 3.320975 10.273696 3.890530 2.183283 3.448302 1.093470 7.835522 11.378729 10.978109 10.983113 10.353863 11.872417 6.733847 4.979563 11.320010 9.810726 9.813332 4.346723 4.415733 0.000000 C14H14N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,12,13,14,10,11,20,18,15,21,8,19,9,16,6,5,4,7,2,3,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1/rA:35OO1O1NN2N2NC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s2s3;;s1s8;s8;s9;s1;s10;s11s13;s5s8;s4s6;s12;s16;s7;s18s19;s6s19;s10;s11;s12;s12;s13;s14;s15;s18;s17;s17;s17;s20;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7427315 0.0949386 0.0842700 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= 11935 NPrTT= 61908 LenC2= 9288 LenP2D= 29476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.82D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 220 221 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -984.782380954243 -984.928827308337 -0.146446354094 -985.132748079115 -0.203920770778 -982.245805751100 2.886942328015 -984.973329832553 -2.727524081453 -985.170141498065 -0.196811665512 -985.187571718450 -0.017430220385 -985.203702083307 -0.016130364857 -985.208468370792 -0.004766287485 -985.208740014530 -0.000271643738 -985.208761442827 -0.000021428297 -985.208767294350 -0.000005851523 -985.208868116325 -0.000100821976 -985.208869645444 -0.000001529119 -985.208866457117 0.000003188327 -985.208869751491 -0.000003294374 -985.208870170165 -0.000000418674 -985.208870174714 -0.000000004549 -985.208870174947 -0.000000000233 -985.208870174996 -0.000000000050 -985.208870174979 0.000000000017 -985.208870175 21 9.806881410427e+02 -5.222644644662e+03 1.794580586257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.89D+03 4.70D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 8.26D+02 9.90D+00. 105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.38D+00 1.57D-01. 105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.53D-03 6.03D-03. 87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 7.00D-07 1.26D-04. 21 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 6.45D-11 1.38D-06. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 8.50D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 530 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 525.484 -22.132 219.074 0.022 0.045 82.255 1080.598 -36.849 498.294 0.137 0.227 124.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2800.900S 2017-06-29T18:49:22.000+02:00 -18.81063 -18.78682 -18.78661 -14.19965 -14.08478 -14.05951 -14.02376 -10.00636 -9.98545 -9.97518 -9.96935 -9.96513 -9.95700 -9.94702 -9.93518 -9.93494 -9.92615 -9.92352 -9.92068 -9.91671 -9.90981 -1.09438 -0.98658 -0.96893 -0.93880 -0.89743 -0.81220 -0.78899 -0.77238 -0.72948 -0.72410 -0.70263 -0.67845 -0.64774 -0.61674 -0.60167 -0.59590 -0.55873 -0.55059 -0.54584 -0.52053 -0.50099 -0.49117 -0.48011 -0.46138 -0.45792 -0.45145 -0.44808 -0.42477 -0.42085 -0.41930 -0.41591 -0.41150 -0.39929 -0.39003 -0.37640 -0.37087 -0.36914 -0.36468 -0.35857 -0.34245 -0.33657 -0.32763 -0.29929 -0.29436 -0.29293 -0.28074 -0.25646 -0.25471 -0.25097 -0.24916 -0.23295 -0.22652 -0.22079 -0.19595 -0.12865 -0.09438 -0.07889 -0.04339 -0.03472 -0.01032 0.03286 0.04603 0.06717 0.06934 0.07628 0.07676 0.08328 0.09929 0.10544 0.10896 0.11991 0.12479 0.13118 0.14120 0.14595 0.14608 0.15108 0.15810 0.16355 0.16820 0.16874 0.17387 0.17900 0.18196 0.18667 0.20401 0.21925 0.22454 0.23623 0.24151 0.24677 0.24973 0.25297 0.25831 0.26884 0.27103 0.27626 0.27848 0.28665 0.28842 0.29907 0.30949 0.31069 0.32226 0.32504 0.32825 0.34058 0.34122 0.34209 0.35484 0.35663 0.36424 0.36909 0.38103 0.38492 0.38557 0.38759 0.39167 0.39283 0.40352 0.40784 0.41374 0.42133 0.42147 0.43087 0.44106 0.44912 0.47415 0.48725 0.49761 0.50849 0.52639 0.53632 0.53839 0.55743 0.56493 0.56564 0.57649 0.58962 0.59340 0.60677 0.62364 0.63074 0.63293 0.63511 0.64303 0.66029 0.67365 0.68320 0.68846 0.69533 0.74466 0.74538 0.76688 0.79936 0.80827 0.81142 0.81996 0.83792 0.85039 0.87784 0.89000 0.90365 0.90565 0.91811 0.93900 0.94278 0.98101 0.98702 0.99670 1.01817 1.02345 1.05012 1.05334 1.06278 1.06565 1.07701 1.11199 1.13090 1.15156 1.18322 1.19958 1.24557 1.25228 1.26248 1.29947 1.32081 1.34184 1.37322 1.41226 1.46064 1.47997 1.54373 1.55536 1.74413 1.78005 22.26552 22.27219 22.47902 22.48041 22.51052 22.55124 22.56363 22.59501 22.60790 22.61000 22.65470 22.68451 22.71039 22.76518 31.35684 31.43823 31.50908 31.54044 41.46066 41.54621 41.56060 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.289968 -0.226689 -0.224960 -0.362955 0.000241 -0.063370 0.027600 0.265082 0.246661 -0.346443 -0.352086 -0.243366 -0.245511 -0.227928 -0.372132 0.181779 -0.683862 -0.276583 0.353620 -0.250617 -0.410802 0.263961 0.248395 0.214186 0.213967 0.232986 0.230274 0.254767 0.278581 0.214106 0.232309 0.232282 0.290403 0.305070 0.291003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N C C C C C C C C C C C C C C -0.289968 -0.226689 -0.224960 -0.057884 0.000241 -0.063370 0.027600 0.265082 0.246661 -0.082483 -0.103692 0.184788 -0.012525 0.002346 -0.117365 0.181779 -0.005166 0.001998 0.353620 0.039785 -0.119798 0.00000 -4.40779743e+00 -2.69223036e-01 1.39438731e-03 5.25484445e+02 -2.21317174e+01 2.19074351e+02 2.18187836e-02 4.54178684e-02 8.22552907e+01 -3.7961 -3.6484 -0.0003 0.0004 0.0006 6.7739 17.9581 35.0894 36.7103 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8848 35.0893 36.7090 69.0196 74.4418 78.7110 92.5291 117.3731 149.3305 160.6347 200.8394 209.5239 241.3785 244.2867 253.5072 283.2446 322.0854 334.8562 339.8846 396.6566 424.5065 462.2276 480.9492 492.1614 507.5765 542.0985 548.8779 593.0924 613.1820 649.7272 666.2524 667.4263 683.1998 742.3154 758.5574 760.7654 762.4324 773.0770 827.0736 828.0045 853.7335 864.6672 896.5352 909.5738 949.4659 951.6824 959.9007 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