Gaussian 09 GINC-KIMIK2065 CBGUSER 000174810 EM64L-G09RevD.01 22-Sep-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 252.14209999999986 0 1 AuxInfo=1/0/N:19,13,14,11,12,18,9,17,15,16,10,7,5,6,8,2,3,4,1/E:(17,18)/CRV:6.3,8.3,9.3,10.3,12.2,13.2,17.1,18.1/rA:33OOO1O1N2NN2NCCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;;;s3s4;;s1s2s9;s9;s10;s11;s12s13;s5s9;s6s7s15;s6s8;s7s17;s6;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13319.inp" -scrdir="/scratch/" chk=000174810.chk nprocshared=4 mem=3800MB #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 000174810 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 16 16 16 16 14 14 14 14 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 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 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 2 2 2 2 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 (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 1 1 2 2 3 4 5 6 6 6 7 7 8 9 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 17 18 19 19 19 5 10 10 29 8 8 15 16 17 19 16 18 17 10 11 15 20 12 13 21 22 14 23 24 14 25 26 27 28 16 18 30 31 32 33 1.4176 1.434 1.4307 0.9717 1.2643 1.2644 1.2996 1.3722 1.3665 1.4458 1.3191 1.3724 1.399 1.5252 1.5348 1.506 1.0944 1.5273 1.5221 1.0969 1.0984 1.5222 1.0973 1.0981 1.5219 1.0967 1.0958 1.0966 1.0958 1.4573 1.375 1.0808 1.0879 1.093 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 10 1 16 16 17 16 3 3 4 10 10 10 11 11 15 1 1 1 2 2 9 9 9 9 13 13 21 10 10 10 14 14 23 11 11 11 14 14 25 12 12 12 13 13 27 5 5 9 6 6 7 6 6 8 7 7 17 6 6 6 31 31 32 1 2 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 10 29 15 17 19 19 18 4 17 17 11 15 20 15 20 20 2 9 12 9 12 12 13 21 22 21 22 22 14 23 24 23 24 24 14 25 26 25 26 26 13 27 28 27 28 28 9 16 16 7 15 15 8 18 18 17 30 30 31 32 33 32 33 33 106.5794 108.6467 107.1416 107.7301 125.6458 126.6241 105.0662 120.8656 119.5735 119.5609 114.7396 96.5967 112.7742 108.4866 111.6082 111.6566 110.2198 103.3009 110.1045 111.5338 106.7459 114.9365 112.9127 109.275 110.812 109.362 108.6127 105.5995 113.383 109.7212 109.4176 108.9506 108.9894 106.1195 110.7217 109.7759 109.5743 109.9591 109.6985 107.0373 110.4568 110.0644 109.5523 110.011 109.6778 107.0131 113.6042 122.4296 123.9513 111.2 126.3529 122.4471 123.7483 104.8344 131.4173 111.1693 120.9004 127.9303 111.7366 109.1832 108.7861 105.3863 109.8102 111.9391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 10 5 5 5 29 29 29 1 1 17 17 19 19 16 16 19 19 16 16 16 17 17 17 18 18 16 16 3 3 4 4 11 11 11 15 15 15 20 20 20 10 10 10 15 15 15 20 20 20 10 10 11 11 20 20 1 1 1 2 2 2 9 9 9 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 5 5 9 9 6 6 8 8 1 1 1 1 2 2 2 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 5 10 10 10 10 10 10 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 16 16 18 18 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 15 2 9 12 1 9 12 9 16 7 15 7 15 8 18 8 18 31 32 33 31 32 33 6 15 17 30 6 18 6 18 1 2 12 1 2 12 1 2 12 13 21 22 13 21 22 13 21 22 5 16 5 16 5 16 14 23 24 14 23 24 14 23 24 14 25 26 14 25 26 14 25 26 13 27 28 13 27 28 13 27 28 12 27 28 12 27 28 12 27 28 6 7 6 7 7 30 7 30 20.7336 84.6247 -34.6508 -157.8725 -86.5342 27.602 153.9047 2.5046 -178.8462 -0.0173 -179.9375 179.9368 0.0167 -179.9839 -0.0103 0.0624 -179.9639 12.1323 128.3087 -109.2667 -167.9221 -51.7457 70.679 0.037 179.9608 -0.0442 179.983 179.9719 0.0059 -0.0779 179.956 -81.1849 160.4504 38.7781 32.69 -85.6747 152.653 149.5278 31.1631 -90.5092 -44.4372 -166.3833 77.6601 -151.1413 86.9126 -29.044 85.4256 -36.5205 -152.4771 -22.4644 158.9101 96.4087 -82.2169 -140.1873 41.1872 71.9887 -50.0744 -166.1202 -168.3756 69.5613 -46.4845 -44.139 -166.2021 77.7521 55.1317 -66.4591 176.2633 177.0289 55.438 -61.8395 -68.1926 170.2166 52.939 54.5951 -67.0785 175.5168 177.0864 55.4128 -61.9919 -67.5345 170.7919 53.3872 -60.06 61.6451 179.093 61.4229 -176.872 -59.424 178.8819 -59.413 58.0349 31.3994 -148.5123 -150.0928 29.9954 0.0338 -179.9957 -179.9954 -0.025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8968 LenP2D= 29581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.04D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00335 0.00586 0.00715 0.00769 0.00984 0.01297 0.01443 0.01654 0.01800 0.01951 0.01960 0.02054 0.02312 0.02384 0.02527 0.03653 0.03981 0.04225 0.04399 0.04672 0.04829 0.04888 0.05207 0.05365 0.05906 0.05922 0.06454 0.07173 0.07228 0.07738 0.07953 0.08043 0.08278 0.08592 0.08640 0.09932 0.10245 0.11928 0.12010 0.12785 0.14892 0.15745 0.15979 0.16009 0.16269 0.16361 0.17626 0.19096 0.23101 0.24201 0.24598 0.24912 0.25004 0.25170 0.25783 0.26797 0.27215 0.28546 0.29194 0.29764 0.29991 0.30776 0.31633 0.33845 0.33854 0.33976 0.34006 0.34038 0.34062 0.34148 0.34162 0.34243 0.34288 0.34432 0.34824 0.35113 0.35796 0.35948 0.36758 0.39305 0.40164 0.41055 0.45613 0.46950 0.49120 0.52241 0.52937 0.54559 0.59232 0.62510 0.76680 0.78275 RFO step: Lambda=-7.21353682D-08. 1 2 0.00083122 0.00000036 0.00000021 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.73646 2.92899 2.72979 1.87565 2.44935 2.45848 2.52384 2.63853 2.65694 2.80186 2.60630 2.59607 2.70741 2.93017 2.95790 2.87823 2.08201 2.88358 2.91547 2.08619 2.09380 2.91388 2.08752 2.08940 2.91893 2.09551 2.09040 2.09312 2.08907 2.74030 2.66229 2.05277 2.07658 2.08002 2.08011 1.87858 1.92649 1.88994 1.84037 2.21412 2.22869 1.84881 2.16714 2.03779 2.07825 1.99516 1.76065 1.92846 1.90109 1.91098 1.96455 1.88012 1.77326 1.88894 1.97113 1.85559 2.08396 1.96067 1.88208 1.90715 1.95182 1.88914 1.87062 1.98661 1.87972 1.85869 1.94866 1.91817 1.86599 1.91952 1.92822 1.90362 1.91695 1.92736 1.86757 1.92964 1.92200 1.90132 1.90754 1.93387 1.86857 1.98294 2.16965 2.12860 1.94568 2.23824 2.09927 2.18851 1.87334 2.22134 1.91657 2.14720 2.21941 1.88587 1.91802 1.91787 1.92997 1.92818 1.88417 0.24490 1.62274 -0.45246 -2.66084 -1.04273 0.90113 -3.06438 0.08155 -3.12695 0.00014 -3.14118 3.14008 -0.00124 -3.14069 0.00065 0.00258 -3.13927 0.00400 2.11128 -2.10100 -3.13961 -1.03233 1.03858 -0.00089 3.14045 0.00130 -3.14122 -3.14023 0.00168 0.00051 -3.14077 -1.57648 2.69770 0.49749 0.46021 -1.54879 2.53419 2.54184 0.53283 -1.66737 -0.70370 -2.86232 1.39316 -2.65763 1.46694 -0.56077 1.47048 -0.68813 -2.71584 -0.36386 2.84287 1.74110 -1.33536 -2.41928 0.78745 1.42769 -0.74264 -2.73917 -2.83981 1.27305 -0.72348 -0.58604 -2.75637 1.53028 1.01979 -1.09921 3.13587 3.13899 1.01999 -1.02812 -1.08748 3.07670 1.02859 0.87380 -1.23598 3.00285 3.00655 0.89677 -1.14758 -1.20905 2.96435 0.92000 -1.10542 1.01294 3.06796 1.02030 3.13866 -1.08950 3.07597 -1.08886 0.96616 -0.01199 3.12989 3.05734 -0.08396 -0.00124 3.14132 3.14009 -0.00053 -0.00008 0.00006 -0.00006 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00003 0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 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 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00008 0.00002 0.00004 0.00003 -0.00003 -0.00002 0.00025 0.00025 0.00026 0.00027 0.00028 0.00029 0.00025 0.00026 0.00026 -0.00141 -0.00109 -0.00107 -0.00075 -0.00026 0.00005 -0.00046 -0.00015 2.73628 2.92919 2.72953 1.87562 2.44932 2.45848 2.52377 2.63845 2.65698 2.80182 2.60628 2.59609 2.70737 2.93014 2.95786 2.87843 2.08199 2.88357 2.91548 2.08622 2.09380 2.91386 2.08754 2.08941 2.91891 2.09553 2.09040 2.09312 2.08908 2.74028 2.66233 2.05278 2.07661 2.08001 2.08010 1.87857 1.92664 1.88997 1.84038 2.21398 2.22882 1.84879 2.16715 2.03779 2.07824 1.99517 1.76064 1.92862 1.90082 1.91108 1.96454 1.88008 1.77317 1.88898 1.97123 1.85568 2.08386 1.96071 1.88212 1.90716 1.95169 1.88918 1.87061 1.98664 1.87975 1.85867 1.94862 1.91820 1.86595 1.91958 1.92819 1.90361 1.91699 1.92730 1.86756 1.92969 1.92196 1.90131 1.90759 1.93382 1.86858 1.98293 2.16969 2.12859 1.94572 2.23818 2.09929 2.18848 1.87330 2.22140 1.91658 2.14718 2.21943 1.88586 1.91804 1.91794 1.92976 1.92823 1.88423 0.24542 1.62242 -0.45282 -2.66105 -1.04314 0.90064 -3.06486 0.08106 -3.12711 -0.00007 -3.14109 3.13967 -0.00136 -3.14021 0.00093 0.00326 -3.13878 0.00416 2.11120 -2.10095 -3.13970 -1.03266 1.03837 -0.00084 3.14023 0.00143 -3.14138 -3.13900 0.00313 0.00194 -3.13912 -1.57610 2.69814 0.49780 0.46027 -1.54867 2.53418 2.54195 0.53300 -1.66734 -0.70378 -2.86228 1.39318 -2.65753 1.46715 -0.56058 1.47071 -0.68780 -2.71552 -0.36363 2.84278 1.74122 -1.33555 -2.41922 0.78719 1.42725 -0.74308 -2.73958 -2.84023 1.27262 -0.72387 -0.58633 -2.75666 1.53003 1.01959 -1.09949 3.13563 3.13877 1.01970 -1.02837 -1.08776 3.07635 1.02828 0.87383 -1.23601 3.00284 3.00663 0.89679 -1.14754 -1.20903 2.96432 0.91998 -1.10517 1.01319 3.06822 1.02058 3.13894 -1.08921 3.07622 -1.08861 0.96643 -0.01341 3.12880 3.05627 -0.08471 -0.00150 3.14137 3.13963 -0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000013 0.004064 0.000831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.429603e-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 1 1 2 2 3 4 5 6 6 6 7 7 8 9 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 17 18 19 19 19 5 10 10 29 8 8 15 16 17 19 16 18 17 10 11 15 20 12 13 21 22 14 23 24 14 25 26 27 28 16 18 30 31 32 33 1.4481 1.55 1.4445 0.9925 1.2961 1.301 1.3356 1.3963 1.406 1.4827 1.3792 1.3738 1.4327 1.5506 1.5653 1.5231 1.1018 1.5259 1.5428 1.104 1.108 1.542 1.1047 1.1057 1.5446 1.1089 1.1062 1.1076 1.1055 1.4501 1.4088 1.0863 1.0989 1.1007 1.1007 -DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 10 1 16 16 17 16 3 3 4 10 10 10 11 11 15 1 1 1 2 2 9 9 9 9 13 13 21 10 10 10 14 14 23 11 11 11 14 14 25 12 12 12 13 13 27 5 5 9 6 6 7 6 6 8 7 7 17 6 6 6 31 31 32 1 2 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 10 29 15 17 19 19 18 4 17 17 11 15 20 15 20 20 2 9 12 9 12 12 13 21 22 21 22 22 14 23 24 23 24 24 14 25 26 25 26 26 13 27 28 27 28 28 9 16 16 7 15 15 8 18 18 17 30 30 31 32 33 32 33 33 107.6349 110.3796 108.2854 105.4456 126.8595 127.6948 105.9293 124.168 116.7569 119.0751 114.3141 100.878 110.4928 108.9246 109.4913 112.5607 107.7229 101.6005 108.2281 112.9377 106.3176 119.4022 112.338 107.8353 109.2716 111.8311 108.2395 107.1789 113.8244 107.6998 106.4951 111.6498 109.9032 106.9131 109.9805 110.4789 109.0693 109.8333 110.4293 107.0041 110.5601 110.1225 108.9375 109.2941 110.8027 107.0609 113.6141 124.3118 121.9597 111.4791 128.2416 120.2793 125.3922 107.3343 127.2734 109.8116 123.0256 127.1628 108.0523 109.8944 109.8858 110.5794 110.4764 107.955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 10 5 5 5 29 29 29 1 1 17 17 19 19 16 16 19 19 16 16 16 17 17 17 18 18 16 16 3 3 4 4 11 11 11 15 15 15 20 20 20 10 10 10 15 15 15 20 20 20 10 10 11 11 20 20 1 1 1 2 2 2 9 9 9 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 5 5 9 9 6 6 8 1 1 1 1 2 2 2 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 5 10 10 10 10 10 10 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 16 16 18 18 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 15 2 9 12 1 9 12 9 16 7 15 7 15 8 18 8 18 31 32 33 31 32 33 6 15 17 30 6 18 6 18 1 2 12 1 2 12 1 2 12 13 21 22 13 21 22 13 21 22 5 16 5 16 5 16 14 23 24 14 23 24 14 23 24 14 25 26 14 25 26 14 25 26 13 27 28 13 27 28 13 27 28 12 27 28 12 27 28 12 27 28 6 7 6 7 7 30 7 14.032 92.976 -25.924 -152.455 -59.7443 51.631 -175.5758 4.6725 -179.1609 0.0083 -179.9761 179.9135 -0.0709 -179.948 0.0372 0.1478 -179.8669 0.2293 120.9675 -120.3784 -179.8861 -59.1479 59.5062 -0.0511 179.9347 0.0743 -179.9784 -179.9217 0.096 0.0293 -179.953 -90.3259 154.5668 28.5042 26.3683 -88.739 145.1984 145.6365 30.5292 -95.5333 -40.3192 -163.9986 79.8222 -152.2711 84.0496 -32.1296 84.2524 -39.4269 -155.6061 -20.8474 162.8844 99.7577 -76.5105 -138.6143 45.1175 81.8006 -42.5501 -156.9428 -162.709 72.9402 -41.4525 -33.5778 -157.9285 87.6788 58.4298 -62.98 179.672 179.8508 58.441 -58.9071 -62.3081 176.2821 58.9341 50.0648 -70.8166 172.0507 172.2628 51.3814 -65.7513 -69.2737 169.8448 52.7121 -63.3359 58.0369 175.7812 58.4591 179.8319 -62.4239 176.24 -62.3872 55.3571 -0.6872 179.3296 175.1724 -4.8108 -0.0708 179.9846 179.9141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.14209999999986 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13257 0.85895 0.97069 0.92760 0.94111 1.28929 1.13993 0.20385 0.41500 0.29495 1.13232 0.85937 0.94751 0.90368 1.09680 1.22872 1.13483 0.28246 0.44123 0.35848 1.13271 0.85885 0.98849 0.92654 1.10708 1.14942 1.05079 0.30125 0.31644 0.36014 1.13268 0.85888 0.98470 0.92820 1.35235 0.91405 1.05344 0.42913 0.17957 0.37154 1.16018 0.82970 0.92669 0.81815 0.80050 0.99291 0.98857 0.03890 0.19383 0.23040 1.15915 0.83096 0.83665 0.67090 0.98395 1.01766 1.11344 0.07168 0.09130 0.38352 1.15975 0.83026 0.88936 0.75054 1.01325 1.05164 0.87493 0.04456 0.13502 0.27759 1.15950 0.83057 0.89513 0.57353 1.00721 0.97154 0.99767 0.16886 0.05147 0.29657 1.17423 0.81397 0.72811 0.59472 0.84804 0.89402 0.93025 0.06259 0.01569 0.27017 1.17450 0.81377 0.76260 0.44756 0.95976 0.81245 0.71301 0.12034 0.07465 -0.03453 1.17424 0.81416 0.72440 0.63445 0.89341 0.88201 0.90904 0.07886 0.15606 0.17783 1.17420 0.81417 0.72491 0.61453 0.85081 0.92226 0.92716 0.12304 0.14362 0.19205 1.17423 0.81422 0.72294 0.61748 0.86231 0.89770 0.92470 0.05906 0.13201 0.21064 1.17423 0.81426 0.72319 0.61712 0.91697 0.86181 0.90863 0.16215 0.05442 0.16521 1.17431 0.81376 0.76831 0.36888 0.92107 0.84358 0.84249 0.05013 0.09173 0.13491 1.17425 0.81390 0.77139 0.30420 0.88302 0.86957 0.85864 -0.07966 0.07348 0.21365 1.17412 0.81417 0.76511 0.17735 0.80197 0.91298 0.93844 -0.07950 -0.02177 0.19946 1.17431 0.81408 0.76643 0.50466 0.86174 0.96396 0.80136 0.11772 0.18980 0.20347 1.17415 0.81433 0.73768 0.70264 1.00796 0.74612 0.97529 0.18733 0.07679 0.21677 0.51390 0.17372 0.51491 0.22661 0.51598 0.25003 0.51391 0.23546 0.51321 0.25185 0.51863 0.27425 0.51795 0.25833 0.51634 0.25838 0.51861 0.26169 0.49848 0.15238 0.51178 0.19395 0.51156 0.21537 0.51103 0.23153 0.51091 0.22475 -3.7377 1.6424 -1.3328 4.2946 -133.2643 -115.3823 -109.7825 -9.3093 0.4047 2.0523 -13.7879 4.0941 9.6939 -9.3093 0.4047 2.0523 -193.7696 6.7206 -1.9059 24.9931 30.3544 10.9083 23.5490 3.4633 -0.1822 3.8264 -7125.0838 -1105.0617 -328.5491 7.5688 0.0362 19.5125 -7.1912 -2.9613 -1.0361 -1274.7736 -1084.6811 -247.9956 -8.6512 -20.1705 -16.6250 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 0 252.14209999999986 AuxInfo=1/0/N:19,13,14,11,12,18,9,17,15,16,10,7,5,6,8,2,3,4,1/E:(17,18)/CRV:6.3,8.3,9.3,10.3,12.2,13.2,17.1,18.1/rA:33OOO1O1N2NN2NCCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;;;s3s4;;s1s2s9;s9;s10;s11;s12s13;s5s9;s6s7s15;s6s8;s7s17;s6;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419133 0.000000 8.078864 8.627693 0.000000 7.167817 8.150616 2.294901 0.000000 1.448075 3.145160 6.703459 5.719897 0.000000 4.476296 5.400473 3.649411 2.879238 3.067240 0.000000 4.689694 4.862118 4.203909 4.613926 3.696436 2.293890 0.000000 6.998698 7.736988 1.296140 1.300973 5.584604 2.522452 3.665576 0.000000 2.402749 2.497373 7.008793 6.798941 2.394413 3.928672 2.955291 6.203945 0.000000 1.549955 1.444540 8.264574 7.762021 2.420578 4.909572 4.375133 7.344444 1.550577 0.000000 3.263160 3.852084 7.310525 7.249301 3.299542 4.515904 3.384838 6.597938 1.565256 2.617810 0.000000 2.492074 2.377767 9.610661 9.149475 3.692276 6.292070 5.611423 8.718801 2.656299 1.525927 3.022809 0.000000 3.858897 4.145960 8.819179 8.787322 4.388906 6.035750 4.827417 8.137061 2.581838 2.956793 1.542798 2.537012 0.000000 3.240457 3.764597 9.699838 9.338853 4.212608 6.537461 5.748601 8.863567 3.017892 2.570400 2.528772 1.541961 1.544631 0.000000 2.257038 3.111934 5.967438 5.432128 1.335559 2.561022 2.453938 5.001818 1.523093 2.369701 2.513212 3.736741 3.840727 4.125572 0.000000 3.662865 4.315569 4.528066 4.217669 2.463725 1.396252 1.379193 3.621980 2.600151 3.753202 3.269047 5.108031 4.770046 5.358521 1.450104 0.000000 5.757111 6.407942 2.324790 2.357265 4.398074 1.405994 2.276841 1.432698 4.785713 5.975029 5.221417 7.335513 6.756394 7.495116 3.652460 2.229796 0.000000 5.831817 6.109979 2.869670 3.689784 4.658725 2.267588 1.373782 2.546017 4.306218 5.685351 4.640233 6.959073 6.105034 7.058847 3.578972 2.197604 1.408826 0.000000 4.468067 5.794449 4.428324 2.833810 3.041274 1.482682 3.726560 3.142371 4.699553 5.321145 5.335127 6.673611 6.775249 6.987295 3.183584 2.575171 2.593163 3.715682 0.000000 3.318218 2.591521 6.932480 7.014557 3.248888 4.230780 2.772029 6.273075 1.101754 2.194153 2.194245 3.210674 3.027348 3.692132 2.195747 2.853869 4.847859 4.124615 5.208618 0.000000 4.213136 4.583195 6.741050 7.000085 3.982450 4.433416 2.897127 6.194061 2.174226 3.523746 1.103962 4.021618 2.205832 3.505538 2.934892 3.207699 4.846411 4.048103 5.485103 2.377885 0.000000 3.136123 4.392651 7.207973 6.907227 3.036418 4.293103 3.678031 6.400315 2.196011 3.028202 1.107993 3.431830 2.162852 2.763809 2.549064 3.275902 5.112186 4.783015 4.900843 3.071588 1.780149 0.000000 2.549253 2.704741 10.300172 9.627335 3.955970 6.832321 6.447845 9.324882 3.528082 2.138625 3.970504 1.104668 3.506925 2.203357 4.336517 5.772902 7.988648 7.760418 6.996295 4.154257 5.020912 4.177294 0.000000 3.401107 2.426107 10.074834 9.791513 4.516862 6.916244 5.957828 9.265509 3.098135 2.123446 3.540336 1.105663 2.857247 2.181955 4.370927 5.650610 7.854097 7.327689 7.429890 3.289888 4.375321 4.192595 1.775792 0.000000 4.450090 4.112177 9.130387 9.292104 5.006625 6.521544 5.015362 8.540539 2.861415 3.229218 2.192479 2.767712 1.108895 2.185820 4.312881 5.171197 7.131965 6.315073 7.390674 2.906800 2.548849 3.091194 3.816553 2.640727 0.000000 4.733932 5.244409 9.168124 9.214194 5.177249 6.596179 5.382946 8.548146 3.530151 4.009213 2.172336 3.501124 1.106192 2.191430 4.633515 5.410017 7.225281 6.554910 7.343661 3.974717 2.528762 2.476279 4.362930 3.832174 1.780661 0.000000 3.032723 4.249569 9.588426 9.031060 3.940027 6.336757 5.891072 8.677432 3.340076 2.919695 2.744663 2.186238 2.177921 1.107631 4.090289 5.315533 7.378803 7.120414 6.605758 4.231552 3.768314 2.515734 2.496884 3.094892 3.097037 2.537295 0.000000 4.204873 4.512543 10.757385 10.436449 5.278562 7.639720 6.771504 9.947347 4.052084 3.502705 3.497470 2.169370 2.195649 1.105487 5.222263 6.448085 8.575507 8.087355 8.083138 4.603681 4.366544 3.752727 2.567854 2.458126 2.551504 2.514480 1.779730 0.000000 2.603429 0.992550 7.948807 7.431821 2.893199 4.796133 4.441099 7.049649 2.643664 2.017534 4.168026 3.263573 4.762767 4.544337 2.826740 3.837695 5.779690 5.576633 5.171875 2.638262 4.771883 4.650356 3.575988 3.389816 4.765648 5.844320 4.921173 5.384840 0.000000 6.816276 6.909724 2.768832 4.221311 5.702533 3.323314 2.166552 2.945506 5.091802 6.529799 5.305837 7.738612 6.684415 7.779127 4.560462 3.240387 2.239140 1.086281 4.735632 4.754825 4.546761 5.541917 8.605429 8.012525 6.782750 7.057119 7.915267 8.759177 6.398246 0.000000 3.527561 5.076735 5.461374 3.930004 2.176021 2.101349 4.001333 4.193136 4.212390 4.567532 4.923797 5.864538 6.248046 6.249791 2.721479 2.661745 3.442678 4.336951 1.098879 4.870949 5.289248 4.449696 6.075048 6.681232 6.910843 6.874705 5.821824 7.325749 4.533985 5.410360 0.000000 5.133362 6.212272 4.402105 2.606330 3.755363 2.126163 4.317034 3.144365 5.439571 5.968696 6.250951 7.388940 7.683328 7.858946 3.935174 3.281929 2.917141 4.136039 1.100698 5.826004 6.384753 5.908348 7.660678 8.083052 8.224072 8.318173 7.529135 8.953427 5.464889 5.078972 1.808144 0.000000 5.136840 6.705701 4.406633 2.616654 3.755859 2.126092 4.314545 3.150353 5.398072 6.075058 5.773083 7.324105 7.208237 7.449480 3.929927 3.278748 2.919151 4.135415 1.100745 5.985696 5.872936 5.173988 7.636629 8.151524 7.919655 7.638417 6.946721 8.526785 6.158035 5.078690 1.807057 1.780496 0.000000 0.9660817 0.1860390 0.1719800 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8929 LenP2D= 29301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.10D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -945.674486668303 -945.817911826524 -0.143425158221 -945.951467241235 -0.133555414711 -942.254568272832 3.696898968403 -945.509139694688 -3.254571421855 -946.078715931779 -0.569576237091 -946.054939678733 0.023776253046 -946.124879096618 -0.069939417886 -946.132666995627 -0.007787899009 -946.137080991651 -0.004413996023 -946.137382960979 -0.000301969328 -946.137406522914 -0.000023561935 -946.137408583673 -0.000002060759 -946.137494289264 -0.000085705591 -946.137494432009 -0.000000142744 -946.137494274481 0.000000157527 -946.137494470015 -0.000000195534 -946.137494675501 -0.000000205485 -946.137494677913 -0.000000002412 -946.137494678067 -0.000000000154 -946.137494678111 -0.000000000044 -946.137494678087 0.000000000024 -946.137494678 22 9.435441219172e+02 -5.214005104270e+03 1.822715892132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 498073600 MDV= 212985541 LenX= 212985541 LenY= 212937576 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47051174e+00 6.46169104e-01 -5.24360022e-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 8 8 8 8 7 7 7 7 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 -0.012927074 -0.026944043 0.027854691 -0.012025794 -0.009354678 -0.006627087 0.018612142 0.037910763 -0.007109676 0.003896864 -0.045054055 0.008040201 0.015843653 -0.019940224 0.028073461 -0.017106819 -0.033302901 0.005700740 0.007968707 0.044340414 -0.011641750 0.008003994 0.005073335 -0.001137686 0.012537635 0.003760935 0.000660898 -0.041005327 0.024497924 -0.029751610 0.000598555 0.014591477 0.002937860 -0.006805170 -0.008057054 0.003783098 -0.002788741 0.002384484 0.000736386 -0.002864006 0.002101663 0.002238108 0.028445720 0.019118940 -0.016843244 -0.024141605 -0.031989799 0.010129509 -0.004722684 0.003450685 -0.000461638 0.003980868 0.044516863 -0.007438946 0.001702756 -0.018261452 -0.005313179 -0.003061212 0.002374219 -0.005240676 0.005660767 0.001780212 -0.001884322 0.001438218 -0.003818206 0.004847265 0.000802843 -0.007282839 -0.000075897 0.003656000 -0.000182029 -0.005592599 -0.002888388 0.002256043 -0.007329349 -0.000359891 0.006172142 0.003295487 0.001441528 -0.001106077 0.006770865 -0.006735153 -0.000552828 -0.000343378 0.017544029 -0.004041509 -0.008309673 0.003771835 0.002933253 -0.000408963 -0.010219913 0.003454798 0.005332623 0.008696754 -0.003003980 0.002835412 0.003048909 -0.007826476 0.002273069 0.045054055 0.014741245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.171598417920 -946.171619772900 -0.000021354979 -946.171619656221 0.000000116679 -946.171619862405 -0.000000206185 -946.171619951166 -0.000000088760 -946.171620008888 -0.000000057722 -946.171620013586 -0.000000004698 -946.171620013946 -0.000000000360 -946.171620013996 -0.000000000050 -946.171620013985 0.000000000012 -946.171620014 10 9.420269853471e+02 -5.153182753156e+03 1.793546792195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 498073600 MDV= 212985541 LenX= 212985541 LenY= 212937576 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= 23871 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 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 -18.827521 -18.806230 -18.805401 -18.791993 -14.225400 -14.112738 -14.081342 -14.033528 -10.027639 -10.015539 -10.014803 -9.983842 -9.968443 -9.952257 -9.944913 -9.917767 -9.913280 -9.909420 -9.908090 -1.116835 -1.026796 -0.988341 -0.959439 -0.959086 -0.860390 -0.822974 -0.776417 -0.771454 -0.708309 -0.693136 -0.686313 -0.675189 -0.599703 -0.596000 -0.573926 -0.560159 -0.535090 -0.520111 -0.501729 -0.496194 -0.489104 -0.462177 -0.458648 -0.450352 -0.445582 -0.434148 -0.425835 -0.417929 -0.414407 -0.392144 -0.387979 -0.382435 -0.376772 -0.365105 -0.358980 -0.340423 -0.331241 -0.319343 -0.306832 -0.300856 -0.293177 -0.285457 -0.278858 -0.275259 -0.272180 -0.269667 -0.256883 -0.252375 -0.244667 -0.226141 -0.148306 -0.101906 -0.017029 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1.196528 1.223362 1.242177 1.297589 1.336765 1.356133 1.394126 1.417134 1.442415 1.464086 1.522766 1.563169 1.721588 1.743109 1.793470 22.344695 22.395446 22.460516 22.533983 22.563040 22.588012 22.602329 22.648588 22.657901 22.663634 22.684554 31.324257 31.435626 31.477909 31.536728 41.445466 41.510091 41.538858 41.543272 29.116249 29.116919 29.117008 29.116407 22.047056 22.045493 22.046851 22.046302 15.960442 15.954365 15.953991 15.951629 15.953659 15.956377 15.955499 15.957468 15.955775 15.958090 15.958074 2.468012 2.268405 1.829316 2.700107 2.693099 2.059277 2.150087 1.538493 2.057336 1.616430 1.600731 1.653270 1.994369 1.676766 1.595806 1.606602 1.907386 1.650242 1.432084 1.738005 2.305612 1.502654 1.381201 1.701879 1.747394 1.547202 1.816858 1.525498 1.107114 1.427539 1.280328 1.236580 1.273204 1.356483 1.353399 1.677580 1.594944 1.780144 1.737041 1.424978 1.330538 1.446996 1.666342 1.854517 1.997783 2.259728 2.196339 2.184177 2.289322 2.511476 2.095162 2.494133 2.137178 2.022326 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2.809662 2.872214 2.916926 2.905923 3.760572 3.346175 3.680877 3.103415 3.055389 3.817316 4.426075 4.724065 5.326030 5.295073 5.129571 57.410080 57.414930 57.418315 57.393205 57.410990 57.397059 57.407803 57.384187 57.385300 57.382668 57.390446 80.067150 80.070145 80.065211 80.069802 105.851589 105.842339 105.845169 105.839090 9.420269853471D+02 PT4165.200S 2017-09-22T15:25:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N N N 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 -0.173938 -0.385404 -0.191693 -0.204531 0.020167 -0.159209 -0.026905 0.047944 -0.331783 0.155887 -0.444459 -0.486733 -0.415314 -0.397996 -0.009157 0.117556 0.317662 -0.397528 -0.639075 0.312374 0.258474 0.233990 0.250637 0.234939 0.207123 0.223722 0.225278 0.219702 0.349146 0.294271 0.273070 0.257438 0.264346 0.00000 -14.11274 -14.08134 -14.03353 -10.02764 -10.01554 -10.01480 -9.98384 -9.96844 -9.95226 -9.94491 -9.91777 -9.91328 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-0.04696 -0.07881 -0.92348 -0.64991 -1.75256 0.24867 0.08732 -0.33474 -0.29553 0.33107 -0.04733 -0.02295 0.21502 -0.00683 -0.25333 0.30151 0.01563 -0.26103 -0.05050 -0.04288 0.21288 0.10188 0.26827 -0.01244 -0.05989 0.04317 -0.01661 0.00381 -0.00132 -0.19642 -0.00512 -0.02219 -0.00420 -0.01146 -0.00507 0.00747 -0.02707 0.01059 0.03929 0.01897 -0.02695 0.01440 -0.01123 0.00019 -0.00520 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 O 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 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 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 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 O 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 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13274 0.85883 0.98078 0.94162 0.90745 1.19917 1.19679 0.20566 0.39284 0.38769 1.13235 0.85937 0.94779 0.91422 1.11040 1.26604 1.06625 0.31822 0.46395 0.32131 1.13278 0.85881 0.99238 0.93456 1.17257 1.02795 1.08003 0.34963 0.28697 0.36811 1.13276 0.85883 0.99008 0.93475 1.32576 0.94499 1.01436 0.43303 0.24046 0.34249 1.16025 0.82968 0.92775 0.83370 0.78930 1.03708 0.92308 0.07009 0.20838 0.26682 1.15924 0.83095 0.83317 0.71237 0.96778 1.01605 1.08240 0.08633 0.16166 0.33030 1.15985 0.83019 0.89300 0.78432 1.01919 0.97102 0.90713 0.07478 0.15472 0.28374 1.15961 0.83054 0.89166 0.62742 0.98929 0.95824 0.97838 0.17381 0.09061 0.25774 1.17428 0.81400 0.72514 0.61306 0.83422 0.88226 0.92945 0.04408 0.00805 0.23666 1.17469 0.81369 0.76291 0.50885 0.94492 0.77326 0.69585 0.11382 0.07833 -0.00654 1.17430 0.81418 0.72377 0.65272 0.89042 0.88523 0.87875 0.10104 0.16682 0.14318 1.17423 0.81418 0.72501 0.63173 0.84843 0.92605 0.91303 0.12615 0.16411 0.15466 1.17429 0.81426 0.72181 0.64036 0.85102 0.88521 0.92276 0.05607 0.12848 0.20649 1.17428 0.81428 0.72240 0.63456 0.91319 0.85998 0.88842 0.16369 0.07434 0.14420 1.17438 0.81380 0.76849 0.38379 0.91270 0.85040 0.81583 0.00859 0.01669 0.19022 1.17434 0.81395 0.76832 0.35100 0.87246 0.85471 0.84237 -0.09428 0.09088 0.18048 1.17426 0.81418 0.76603 0.24300 0.78638 0.88723 0.91664 -0.08902 0.02095 0.16946 1.17437 0.81410 0.76885 0.51031 0.85785 0.92863 0.81507 0.11444 0.18461 0.19659 1.17422 0.81433 0.73683 0.73300 1.01184 0.76856 0.91846 0.20234 0.10347 0.18230 0.50748 0.18226 0.51222 0.23541 0.51268 0.27447 0.50962 0.23889 0.50882 0.25810 0.51293 0.28200 0.51338 0.26900 0.51229 0.27336 0.51441 0.26668 0.48378 0.15887 0.50744 0.19876 0.50315 0.19348 0.50698 0.23174 0.50695 0.23093 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 O O O O N N N N 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 -0.203563 -0.399900 -0.203790 -0.217529 -0.046130 -0.180272 -0.077943 0.042693 -0.261192 0.140212 -0.430415 -0.477598 -0.400740 -0.389350 0.065115 0.145768 0.310881 -0.364823 -0.645349 0.310261 0.252370 0.212849 0.251494 0.233071 0.205068 0.217621 0.214348 0.218911 0.357357 0.293804 0.303378 0.261274 0.262121 0.00000 -1.50954753e+00 4.43819316e-01 1.06598295e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8369 1.1281 0.0271 3.9994 -135.4920 -113.5624 -109.9238 -11.2796 -4.6358 2.1980 -15.8326 6.0970 9.7355 -11.2796 -4.6358 2.1980 -186.0998 6.5782 36.5978 26.7517 15.1695 13.0770 25.9974 -1.9393 7.6389 3.6673 -7291.7455 -1057.7656 -497.9457 -165.2992 -256.3433 -67.2014 12.0427 -137.3770 15.5695 -1275.3800 -1177.3145 -249.4920 -4.0022 -51.5266 -27.8551 0 -946.17162 6.446E-9 3.189E-5 -11.7711272,4.5329847,7.2381425,-8.3860925,-3.4465839,1.634166 C01 [X(C11H14N4O4)] -1.5095475 0.4438193 0.0106598 @ 0.000115941 -0.000025443 0.000068184 0.000021365 -0.000006089 0.000075967 -0.000006223 0.000000967 -0.000010356 0.000002372 -0.000011624 -0.000012255 -0.000081227 0.000010239 -0.000045086 -0.000026797 -0.000060125 0.000039576 -0.000021339 -0.000028731 -0.000004796 0.000015469 0.000004457 0.000012755 -0.000077007 0.000087324 -0.000007587 -0.000051389 -0.000009140 -0.000106735 0.000030117 -0.000047048 -0.000026427 0.000011910 0.000017834 0.000026383 -0.000015428 -0.000004333 -0.000011442 0.000012876 0.000008245 -0.000004436 0.000063035 -0.000068142 0.000077474 0.000010450 0.000037777 -0.000025440 0.000009045 0.000038079 -0.000033192 0.000018161 0.000000825 -0.000004258 0.000009338 0.000051254 0.000007809 0.000003636 -0.000019042 -0.000008429 -0.000002512 0.000014893 -0.000011304 0.000004551 0.000012143 -0.000003350 -0.000005123 -0.000003917 0.000012365 -0.000002799 -0.000010003 -0.000003827 0.000001122 0.000005921 -0.000013328 0.000002102 0.000004403 -0.000005399 -0.000001169 0.000006022 0.000003368 -0.000003852 0.000008412 -0.000007876 -0.000012281 -0.000007020 0.000002473 -0.000003401 -0.000003449 -0.000017937 -0.000007198 -0.000004898 0.000009432 -0.000007333 -0.000002291 0.000014697 -0.000006414 0.000002502 0.000012975 252.14209999999986 AuxInfo=1/0/N:19,13,14,11,12,18,9,17,15,16,10,7,5,6,8,2,3,4,1/E:(17,18)/CRV:6.3,8.3,9.3,10.3,12.2,13.2,17.1,18.1/rA:33OOO1O1N2NN2NCCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;;;s3s4;;s1s2s9;s9;s10;s11;s12s13;s5s9;s6s7s15;s6s8;s7s17;s6;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000174810 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.14209999999986 0 1 AuxInfo=1/0/N:19,13,14,11,12,18,9,17,15,16,10,7,5,6,8,2,3,4,1/E:(17,18)/CRV:6.3,8.3,9.3,10.3,12.2,13.2,17.1,18.1/rA:33OOO1O1N2NN2NCCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;;;s3s4;;s1s2s9;s9;s10;s11;s12s13;s5s9;s6s7s15;s6s8;s7s17;s6;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14110.inp" -scrdir="/scratch/" chk=000174810-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 000174810 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 16 16 16 16 14 14 14 14 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 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 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 2 2 2 2 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 (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| 0.000439 0.000066 0.064857 0.018948 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.024003e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1471.4373352118 218 512 218 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14209999999986 AuxInfo=1/0/N:19,13,14,11,12,18,9,17,15,16,10,7,5,6,8,2,3,4,1/E:(17,18)/CRV:6.3,8.3,9.3,10.3,12.2,13.2,17.1,18.1/rA:33OOO1O1N2NN2NCCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;;;s3s4;;s1s2s9;s9;s10;s11;s12s13;s5s9;s6s7s15;s6s8;s7s17;s6;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419133 0.000000 8.078864 8.627694 0.000000 7.167817 8.150616 2.294901 0.000000 1.448075 3.145161 6.703459 5.719896 0.000000 4.476297 5.400473 3.649410 2.879237 3.067240 0.000000 4.689695 4.862118 4.203909 4.613926 3.696436 2.293890 0.000000 6.998698 7.736989 1.296139 1.300973 5.584604 2.522452 3.665576 0.000000 2.402750 2.497373 7.008793 6.798941 2.394413 3.928673 2.955292 6.203946 0.000000 1.549956 1.444540 8.264574 7.762021 2.420579 4.909573 4.375134 7.344444 1.550577 0.000000 3.263161 3.852085 7.310525 7.249301 3.299542 4.515904 3.384838 6.597938 1.565256 2.617811 0.000000 2.492074 2.377766 9.610661 9.149474 3.692276 6.292070 5.611423 8.718801 2.656298 1.525926 3.022809 0.000000 3.858898 4.145960 8.819179 8.787322 4.388906 6.035750 4.827418 8.137062 2.581838 2.956793 1.542798 2.537012 0.000000 3.240457 3.764597 9.699839 9.338852 4.212608 6.537462 5.748602 8.863567 3.017892 2.570399 2.528772 1.541961 1.544631 0.000000 2.257038 3.111934 5.967438 5.432128 1.335558 2.561022 2.453939 5.001818 1.523093 2.369701 2.513212 3.736741 3.840727 4.125571 0.000000 3.662865 4.315570 4.528067 4.217669 2.463724 1.396253 1.379194 3.621981 2.600151 3.753202 3.269047 5.108030 4.770046 5.358521 1.450104 0.000000 5.757110 6.407942 2.324790 2.357265 4.398073 1.405993 2.276841 1.432699 4.785713 5.975029 5.221416 7.335512 6.756393 7.495116 3.652460 2.229795 0.000000 5.831817 6.109979 2.869671 3.689784 4.658724 2.267588 1.373781 2.546018 4.306217 5.685351 4.640232 6.959073 6.105033 7.058847 3.578972 2.197604 1.408826 0.000000 4.468067 5.794449 4.428324 2.833810 3.041274 1.482682 3.726561 3.142371 4.699553 5.321145 5.335127 6.673611 6.775249 6.987295 3.183584 2.575171 2.593163 3.715682 0.000000 3.318218 2.591521 6.932481 7.014558 3.248888 4.230780 2.772030 6.273076 1.101754 2.194152 2.194245 3.210673 3.027347 3.692131 2.195747 2.853869 4.847859 4.124615 5.208618 0.000000 4.213136 4.583195 6.741050 7.000085 3.982450 4.433417 2.897127 6.194061 2.174226 3.523746 1.103963 4.021618 2.205832 3.505538 2.934892 3.207698 4.846410 4.048103 5.485104 2.377885 0.000000 3.136124 4.392651 7.207974 6.907227 3.036418 4.293104 3.678031 6.400316 2.196011 3.028202 1.107992 3.431829 2.162851 2.763809 2.549063 3.275902 5.112186 4.783015 4.900844 3.071588 1.780149 0.000000 2.549252 2.704741 10.300172 9.627334 3.955970 6.832321 6.447846 9.324882 3.528082 2.138625 3.970504 1.104668 3.506925 2.203357 4.336516 5.772901 7.988647 7.760418 6.996294 4.154257 5.020912 4.177294 0.000000 3.401107 2.426107 10.074835 9.791513 4.516862 6.916245 5.957828 9.265509 3.098135 2.123446 3.540337 1.105663 2.857247 2.181956 4.370927 5.650610 7.854096 7.327689 7.429890 3.289888 4.375321 4.192595 1.775793 0.000000 4.450090 4.112177 9.130388 9.292104 5.006625 6.521545 5.015362 8.540539 2.861415 3.229217 2.192479 2.767712 1.108895 2.185820 4.312881 5.171197 7.131965 6.315072 7.390674 2.906800 2.548849 3.091193 3.816553 2.640727 0.000000 4.733933 5.244408 9.168125 9.214194 5.177249 6.596180 5.382946 8.548147 3.530151 4.009213 2.172336 3.501124 1.106192 2.191430 4.633514 5.410017 7.225280 6.554909 7.343661 3.974716 2.528763 2.476278 4.362930 3.832174 1.780661 0.000000 3.032724 4.249569 9.588426 9.031060 3.940027 6.336758 5.891073 8.677433 3.340076 2.919695 2.744663 2.186238 2.177921 1.107630 4.090289 5.315533 7.378803 7.120414 6.605759 4.231552 3.768315 2.515734 2.496884 3.094893 3.097037 2.537295 0.000000 4.204872 4.512542 10.757385 10.436449 5.278562 7.639720 6.771504 9.947347 4.052083 3.502704 3.497470 2.169369 2.195649 1.105487 5.222262 6.448084 8.575506 8.087354 8.083138 4.603680 4.366544 3.752726 2.567853 2.458125 2.551504 2.514480 1.779730 0.000000 2.603429 0.992550 7.948807 7.431820 2.893199 4.796133 4.441100 7.049649 2.643664 2.017533 4.168026 3.263572 4.762767 4.544336 2.826740 3.837695 5.779689 5.576633 5.171875 2.638262 4.771883 4.650356 3.575987 3.389816 4.765647 5.844319 4.921173 5.384839 0.000000 6.816277 6.909725 2.768832 4.221310 5.702532 3.323314 2.166551 2.945506 5.091802 6.529799 5.305837 7.738612 6.684416 7.779127 4.560462 3.240387 2.239139 1.086281 4.735631 4.754826 4.546761 5.541918 8.605429 8.012525 6.782751 7.057119 7.915268 8.759177 6.398246 0.000000 3.527560 5.076735 5.461374 3.930004 2.176020 2.101349 4.001333 4.193136 4.212390 4.567532 4.923796 5.864537 6.248045 6.249791 2.721479 2.661745 3.442678 4.336951 1.098880 4.870949 5.289248 4.449696 6.075047 6.681232 6.910842 6.874704 5.821824 7.325748 4.533985 5.410360 0.000000 5.133361 6.212273 4.402105 2.606329 3.755362 2.126163 4.317035 3.144365 5.439571 5.968697 6.250951 7.388940 7.683328 7.858946 3.935174 3.281930 2.917141 4.136040 1.100697 5.826004 6.384753 5.908349 7.660677 8.083052 8.224072 8.318173 7.529135 8.953426 5.464890 5.078972 1.808145 0.000000 5.136840 6.705701 4.406633 2.616654 3.755859 2.126092 4.314546 3.150354 5.398073 6.075059 5.773083 7.324104 7.208237 7.449480 3.929927 3.278748 2.919151 4.135415 1.100746 5.985696 5.872937 5.173989 7.636628 8.151524 7.919654 7.638417 6.946721 8.526784 6.158035 5.078690 1.807057 1.780496 0.000000 C11H14N4O4 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 0 252.14209999999986 AuxInfo=1/0/N:19,13,14,11,12,18,9,17,15,16,10,7,5,6,8,2,3,4,1/E:(17,18)/CRV:6.3,8.3,9.3,10.3,12.2,13.2,17.1,18.1/rA:33OOO1O1N2NN2NCCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;;;s3s4;;s1s2s9;s9;s10;s11;s12s13;s5s9;s6s7s15;s6s8;s7s17;s6;s9;s11;s11;s12;s12;s13;s13;s14;s14;s2;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9660817 0.1860390 0.1719800 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= 10153 NPrTT= 52444 LenC2= 8929 LenP2D= 29301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.10D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -945.715664431692 -945.818518322213 -0.102853890521 -945.899335328582 -0.080817006369 -944.627713975635 1.271621352947 -946.027337274394 -1.399623298758 -945.977196557353 0.050140717040 -946.137234625154 -0.160038067801 -946.157075986491 -0.019841361338 -946.170369246369 -0.013293259878 -946.171319859040 -0.000950612671 -946.171372773314 -0.000052914274 -946.171386602272 -0.000013828958 -946.171390668129 -0.000004065857 -946.171612095634 -0.000221427505 -946.171612205584 -0.000000109950 -946.171611789842 0.000000415742 -946.171612353291 -0.000000563449 -946.171612742256 -0.000000388965 -946.171612747518 -0.000000005263 -946.171612747729 -0.000000000211 -946.171612747743 -0.000000000014 -946.171612747787 -0.000000000044 -946.171612747799 -0.000000000012 -946.171612748 23 9.420269982027e+02 -5.153182885242e+03 1.793546939079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185714. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 1.18D+03 3.02D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 5.47D+02 6.51D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.77D+00 1.15D-01. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.32D-03 3.40D-03. 74 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 3.42D-07 5.97D-05. 13 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 3.05D-11 1.32D-06. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 9.07D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 485 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.957 -11.921 150.685 2.527 13.951 108.330 582.802 -75.356 371.598 4.337 83.054 207.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2316.400S 2017-09-22T15:35:36.000+02:00 -18.82752 -18.80623 -18.80540 -18.79199 -14.22540 -14.11274 -14.08134 -14.03353 -10.02764 -10.01553 -10.01480 -9.98384 -9.96844 -9.95226 -9.94491 -9.91776 -9.91328 -9.90942 -9.90809 -1.11683 -1.02679 -0.98834 -0.95944 -0.95909 -0.86039 -0.82297 -0.77642 -0.77145 -0.70831 -0.69313 -0.68631 -0.67519 -0.59970 -0.59600 -0.57392 -0.56016 -0.53509 -0.52011 -0.50173 -0.49619 -0.48910 -0.46218 -0.45865 -0.45035 -0.44558 -0.43415 -0.42583 -0.41793 -0.41441 -0.39214 -0.38798 -0.38243 -0.37677 -0.36510 -0.35898 -0.34042 -0.33124 -0.31934 -0.30683 -0.30085 -0.29318 -0.28546 -0.27886 -0.27526 -0.27218 -0.26967 -0.25688 -0.25237 -0.24467 -0.22614 -0.14830 -0.10191 -0.01703 -0.00212 0.00493 0.03087 0.03496 0.05262 0.05923 0.07314 0.07883 0.09528 0.10496 0.10737 0.11076 0.11742 0.11977 0.12856 0.13031 0.13662 0.14398 0.14667 0.14951 0.15941 0.16239 0.16735 0.17414 0.18814 0.19643 0.19895 0.20127 0.20843 0.21863 0.22327 0.22886 0.23497 0.24645 0.26517 0.27105 0.27682 0.27895 0.28223 0.29291 0.29638 0.30141 0.31163 0.32357 0.32705 0.33525 0.34307 0.34662 0.37140 0.37686 0.38063 0.39291 0.39778 0.40983 0.41358 0.42368 0.43287 0.44488 0.45148 0.45910 0.47146 0.47496 0.48507 0.49752 0.50463 0.52337 0.52597 0.54325 0.55684 0.57361 0.59171 0.59430 0.60912 0.61102 0.63017 0.64669 0.66256 0.66798 0.68110 0.68681 0.71684 0.72360 0.73808 0.76813 0.79327 0.81313 0.82221 0.82593 0.85392 0.85931 0.87846 0.88378 0.90608 0.91177 0.92310 0.95549 0.96019 0.97828 0.99180 1.00287 1.00781 1.05141 1.06153 1.07151 1.08190 1.10011 1.11544 1.13436 1.14908 1.16513 1.18201 1.19653 1.22335 1.24217 1.29758 1.33677 1.35613 1.39413 1.41713 1.44241 1.46408 1.52277 1.56317 1.72158 1.74310 1.79347 22.34470 22.39545 22.46052 22.53398 22.56304 22.58802 22.60233 22.64859 22.65790 22.66364 22.68456 31.32426 31.43563 31.47791 31.53673 41.44547 41.51009 41.53886 41.54327 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 O O O O N N N N 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 -0.203559 -0.399889 -0.203790 -0.217534 -0.046080 -0.180351 -0.077995 0.042675 -0.261138 0.140121 -0.430382 -0.477502 -0.400705 -0.389433 0.065015 0.145848 0.310958 -0.364830 -0.645279 0.310289 0.252350 0.212815 0.251490 0.233054 0.205068 0.217623 0.214362 0.218917 0.357355 0.293802 0.303356 0.261270 0.262099 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 O O O O N N N N C C C C C C C C C C C -0.203559 -0.042533 -0.203790 -0.217534 -0.046080 -0.180351 -0.077995 0.042675 0.049151 0.140121 0.034784 0.007042 0.021985 0.043846 0.065015 0.145848 0.310958 -0.071028 0.181447 0.00000 1.49910434e+00 4.67910416e-01 -9.69224361e-02 2.83957449e+02 -1.19214066e+01 1.50685236e+02 2.52655113e+00 1.39509899e+01 1.08329944e+02 -19.0320 -5.2887 -0.0006 -0.0005 0.0007 5.7918 31.3885 42.0227 59.7327 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0331 41.8882 59.7069 81.0828 89.3637 124.0622 147.6038 153.1624 185.8594 232.3044 242.6171 256.4920 257.7346 312.7645 332.6895 346.4123 356.0735 374.6561 391.6280 435.3932 455.9321 472.3560 485.2118 564.6580 580.1751 583.3862 597.4937 608.2446 670.7314 688.7032 697.5581 727.1410 749.4815 762.4607 826.7812 846.8725 861.1000 880.4062 895.8356 908.2506 923.4605 942.2787 956.4242 1025.0504 1054.3887 1067.2906 1086.8448 1107.3235 1110.0924 1121.7600 1126.9014 1143.3224 1155.5126 1193.8599 1205.2875 1213.3865 1243.2153 1256.1742 1273.8059 1294.0969 1301.3300 1320.0670 1322.7131 1338.0807 1340.9162 1341.3047 1346.1283 1375.0119 1379.0098 1425.5292 1452.3058 1462.1502 1464.8387 1467.8685 1474.4792 1481.2253 1482.2750 1484.2519 1544.2922 2978.4176 2990.1506 2991.0235 3010.2947 3019.1726 3046.0446 3053.3960 3061.8054 3073.2472 3078.3536 3122.0846 3135.2552 3254.5880 3541.4608 6.2972 5.6924 5.1710 3.9854 6.4474 2.9710 3.6069 1.0850 7.4100 5.0254 4.8244 3.2702 4.4429 1.7120 3.4175 4.7396 1.4935 5.3594 4.4979 4.1968 4.9142 8.0693 3.1308 3.1395 4.8250 5.6500 4.6759 5.5600 6.2952 7.5931 6.0125 10.2987 9.4752 2.5700 2.1754 2.5803 3.3808 1.3972 4.0187 3.2889 1.9525 2.5772 2.5313 3.0849 2.1190 1.9076 1.8657 2.3416 3.1677 1.5014 1.3138 1.6899 1.9013 1.7868 2.9172 2.1472 2.1256 1.4506 1.4771 1.3399 4.2625 5.6462 1.5023 1.3642 2.8249 2.2475 1.5111 2.2090 4.1750 2.7273 1.0827 3.1325 1.1131 1.1022 2.0392 1.0459 1.0958 1.1885 8.3765 1.0643 1.0628 1.0625 1.0624 1.0326 1.0975 1.0997 1.0936 1.1012 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