Gaussian 09 GINC-KIMIK2125 CBGUSER 000042585 EM64L-G09RevD.01 14-May-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 266.1487999999998 0 1 AuxInfo=1/0/N:20,11,18,12,16,17,19,15,10,14,13,8,7,6,5,9,4,2,3,1/E:(18,19)/CRV:3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2,17.1,18.1,19.1/rA:31OO1O1O1NNN2N2NCCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s2s3;s1s5;s10;s6s11;s6s7;s5s8s13;s6s9;s5;s7s15;s8s16;s1s4;s19;s10;s11;s11;s12;s12;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32229.inp" -scrdir="/scratch/" chk=000042585.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000042585 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 15 16 16 17 18 19 20 20 20 10 19 9 9 19 10 14 16 12 13 15 13 17 14 18 15 11 21 12 22 23 24 25 14 17 18 26 27 28 20 29 30 31 1.4228 1.3667 1.2631 1.2632 1.2235 1.4492 1.3747 1.3741 1.4465 1.3738 1.3724 1.323 1.3675 1.3232 1.3672 1.4014 1.5262 1.099 1.5229 1.0995 1.0934 1.0935 1.0857 1.4307 1.3706 1.3702 1.0813 1.0808 1.08 1.4986 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 14 12 12 13 13 14 2 2 3 1 1 1 5 5 11 10 10 10 12 12 22 6 6 6 11 11 24 6 6 7 5 5 8 6 6 9 5 5 18 7 7 15 8 8 16 1 1 4 19 19 19 29 29 30 1 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 14 16 16 13 15 15 17 18 3 15 15 5 11 21 11 21 21 12 22 23 22 23 23 11 24 25 24 25 25 7 14 14 8 13 13 9 17 17 18 26 26 15 27 27 16 28 28 4 20 20 29 30 31 30 31 31 115.7305 129.7768 122.6063 107.6125 129.4196 122.817 107.7444 106.0651 106.0986 121.049 119.4876 119.4634 107.2426 111.6303 108.5787 115.3061 105.724 108.04 113.3573 108.8471 111.6965 109.4824 108.4794 104.601 115.006 108.4156 109.6756 113.9199 99.6333 109.8188 110.3209 128.4679 121.2091 110.3557 128.5807 121.0605 125.0133 105.1704 129.8057 105.2369 122.422 132.3404 110.6988 121.0449 128.2552 110.6963 121.5152 127.7885 126.133 109.819 124.0481 109.8221 109.7703 109.3802 110.6611 108.5867 108.5882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 10 10 14 14 14 16 16 16 10 10 16 16 10 10 14 14 13 13 13 15 15 15 12 12 15 15 12 12 13 13 17 17 13 13 18 18 14 14 2 2 3 3 1 1 1 5 5 5 21 21 21 10 10 10 22 22 22 23 23 23 6 6 7 7 6 6 9 9 5 5 26 26 1 1 1 4 4 4 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 10 10 10 19 19 10 10 10 10 10 10 14 14 14 14 16 16 16 16 12 12 12 12 12 12 13 13 13 13 15 15 15 15 13 13 17 17 14 14 18 18 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 5 11 21 4 20 1 11 21 1 11 21 8 13 8 13 18 26 18 26 11 24 25 11 24 25 7 14 7 14 9 17 9 17 6 14 15 27 5 13 16 28 6 17 6 17 12 22 23 12 22 23 12 22 23 6 24 25 6 24 25 6 24 25 5 8 5 8 7 27 7 27 8 28 8 28 29 30 31 29 30 31 174.4745 -58.3294 60.6662 0.0086 179.9761 92.8064 -32.2009 -151.4751 -86.3304 148.6623 29.388 -179.2002 1.4506 0.0369 -179.3123 179.2701 -0.4595 -0.0339 -179.7635 35.2046 -93.6132 146.482 -146.5854 84.5967 -35.308 178.6109 -1.9215 0.1904 179.6579 0.1642 -178.7494 178.7124 -0.2013 -0.0946 -179.6072 -0.0365 -179.6836 -0.0236 179.3825 0.0015 179.9296 -178.6307 0.0045 1.3329 179.968 -51.1941 -173.2862 71.7219 71.5042 -50.5879 -165.5799 -170.5092 67.3987 -47.5932 -73.403 52.628 169.4675 48.3346 174.3655 -68.7949 161.9229 -72.0461 44.7934 -0.8252 179.8871 178.591 -0.6967 0.1496 179.7645 -178.6922 0.9227 0.0205 -179.9019 179.7117 -0.2107 60.7974 -61.0808 179.8729 -119.2342 118.8876 -0.1587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 186 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 31 31 31 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= 53103 LenC2= 9097 LenP2D= 30146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.16D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00176 0.00482 0.00707 0.00773 0.01129 0.01436 0.01636 0.01886 0.01976 0.02250 0.02342 0.02364 0.02390 0.02468 0.02938 0.03575 0.03862 0.04273 0.04665 0.04776 0.04969 0.05231 0.06039 0.07050 0.07154 0.07355 0.08169 0.08807 0.09378 0.09547 0.09952 0.11732 0.14514 0.15873 0.15991 0.16031 0.16036 0.16073 0.16651 0.17844 0.19942 0.22796 0.24144 0.24245 0.24623 0.24884 0.24933 0.25011 0.25232 0.25874 0.27088 0.27867 0.29838 0.30758 0.33099 0.33717 0.34058 0.34296 0.34414 0.34454 0.34564 0.34603 0.35278 0.35852 0.35903 0.35994 0.36214 0.36862 0.40334 0.40475 0.42521 0.44280 0.44811 0.46101 0.47113 0.49733 0.50452 0.50637 0.52408 0.53134 0.58245 0.58852 0.71317 0.75834 0.79008 0.93472 RFO step: Lambda=-6.35349897D-08. 1 2 3 0.00098254 0.00000144 0.00000000 0.00000139 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.83960 2.67641 2.44960 2.47121 2.36032 2.76269 2.68261 2.65422 2.80458 2.64253 2.66989 2.60166 2.59179 2.56742 2.63084 2.69960 2.88706 2.08524 2.90556 2.08912 2.08584 2.08758 2.07561 2.74998 2.66301 2.63502 2.05489 2.05341 2.05449 2.84941 2.08860 2.08236 2.07755 2.03548 2.29329 2.12591 1.86287 2.21106 2.22416 1.84560 1.84825 1.85581 2.15112 2.03768 2.09436 1.91260 1.84705 1.87034 2.00339 1.87900 1.94716 1.99800 1.91548 1.86064 1.93390 1.87892 1.87084 1.96532 1.90311 1.85963 1.92027 1.92903 1.88383 1.94351 2.22465 2.11500 1.92155 2.24501 2.11525 2.21428 1.85939 2.20921 1.85302 2.11109 2.31896 1.92802 2.13846 2.21666 1.93150 2.11185 2.23982 2.13914 1.92443 2.21953 1.90892 1.93542 1.91518 1.87501 1.90101 1.92753 1.57377 -2.54016 -0.46027 0.02122 -3.10728 1.64088 -0.43418 -2.61374 -1.44312 2.76501 0.58544 -3.09632 0.10195 -0.00583 -3.09074 3.09860 -0.02834 0.00212 -3.12483 0.81072 -1.32583 2.92829 -2.41556 1.73107 -0.29800 3.07728 -0.05798 0.00553 -3.12973 0.09326 -3.07358 -3.11888 -0.00253 -0.00627 3.12945 0.00453 3.13618 0.00705 3.09689 -0.00575 3.14024 -3.10050 0.07123 0.04805 -3.06340 -0.95275 -3.13991 1.12269 1.15867 -1.02850 -3.04908 -2.98118 1.11484 -0.90575 -1.43051 0.69635 2.77513 0.74695 2.87381 -1.33059 2.78756 -1.36877 0.71002 -0.19094 3.01289 2.95755 -0.12181 -0.00123 -3.13233 3.11521 -0.01589 0.00218 3.13896 3.12663 -0.01977 1.30508 -0.75964 -2.89377 -1.82266 2.39580 0.26167 0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00005 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00005 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00036 0.00015 -0.00002 -0.00003 -0.00005 -0.00012 0.00011 -0.00001 -0.00002 -0.00004 0.00010 0.00003 0.00000 -0.00008 0.00000 0.00002 -0.00001 -0.00002 -0.00005 -0.00002 -0.00003 0.00002 -0.00002 -0.00004 -0.00009 -0.00005 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00001 0.00001 -0.00029 0.00000 0.00003 -0.00003 0.00011 -0.00010 -0.00003 -0.00001 0.00003 0.00002 -0.00004 0.00002 -0.00004 -0.00009 -0.00003 0.00014 -0.00004 0.00005 0.00010 -0.00008 -0.00014 0.00004 -0.00012 0.00021 0.00017 -0.00002 0.00004 0.00005 -0.00014 -0.00012 0.00001 0.00007 -0.00008 -0.00002 -0.00003 0.00006 -0.00005 0.00001 0.00005 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00004 -0.00005 -0.00005 0.00010 0.00005 -0.00018 0.00007 0.00016 -0.00002 -0.00008 0.00030 0.00039 0.00038 -0.00043 -0.00075 -0.00018 -0.00012 -0.00025 -0.00033 -0.00027 -0.00040 -0.00017 -0.00044 -0.00003 -0.00030 0.00015 0.00012 0.00003 0.00000 -0.00008 -0.00025 -0.00012 -0.00033 -0.00049 -0.00037 -0.00026 -0.00070 -0.00006 -0.00049 -0.00026 0.00020 -0.00046 0.00000 0.00009 0.00049 -0.00009 0.00004 0.00002 0.00026 0.00000 0.00001 -0.00142 -0.00197 -0.00159 -0.00214 -0.00006 -0.00012 -0.00025 -0.00010 -0.00015 -0.00029 0.00000 -0.00006 -0.00019 0.00053 0.00065 0.00045 0.00053 0.00065 0.00045 0.00073 0.00086 0.00066 0.00103 0.00074 0.00056 0.00026 0.00006 -0.00008 0.00051 0.00038 -0.00002 -0.00002 0.00001 0.00001 0.00018 0.00006 0.00023 -0.00015 -0.00027 -0.00010 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00012 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00006 0.00003 -0.00002 -0.00008 -0.00004 0.00001 0.00010 -0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00003 0.00007 -0.00013 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00007 0.00000 -0.00006 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 0.00009 -0.00001 -0.00006 0.00006 0.00000 -0.00008 0.00011 0.00006 0.00013 -0.00006 -0.00019 0.00011 0.00015 0.00004 0.00034 0.00038 0.00027 0.00005 0.00030 -0.00015 0.00010 -0.00012 -0.00013 0.00006 0.00005 -0.00055 -0.00061 -0.00048 0.00078 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0.00003 0.00008 -0.00007 -0.00024 0.00002 0.00008 -0.00009 -0.00003 -0.00006 0.00009 0.00002 0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00003 -0.00004 0.00007 0.00014 -0.00018 0.00001 0.00022 -0.00002 -0.00015 0.00041 0.00045 0.00051 -0.00050 -0.00094 -0.00007 0.00003 -0.00021 0.00001 0.00011 -0.00014 -0.00012 -0.00013 -0.00019 -0.00020 0.00004 -0.00001 0.00010 0.00005 -0.00064 -0.00086 -0.00061 0.00045 0.00022 0.00048 0.00064 0.00052 -0.00026 -0.00038 -0.00176 -0.00071 -0.00085 0.00020 0.00021 0.00032 -0.00007 0.00010 0.00020 0.00020 -0.00013 -0.00011 -0.00215 -0.00340 -0.00240 -0.00366 -0.00001 -0.00006 -0.00018 -0.00006 -0.00010 -0.00022 0.00010 0.00006 -0.00006 0.00040 0.00060 0.00030 0.00038 0.00058 0.00028 0.00056 0.00075 0.00046 -0.00008 -0.00009 -0.00021 -0.00022 -0.00008 -0.00026 0.00097 0.00078 0.00002 -0.00001 0.00008 0.00005 -0.00022 -0.00046 -0.00015 -0.00069 -0.00093 -0.00062 2.83995 2.67653 2.44958 2.47117 2.36028 2.76259 2.68271 2.65421 2.80455 2.64250 2.67001 2.60167 2.59179 2.56732 2.63085 2.69962 2.88706 2.08521 2.90554 2.08909 2.08581 2.08759 2.07558 2.74995 2.66290 2.63497 2.05488 2.05341 2.05449 2.84946 2.08853 2.08236 2.07756 2.03520 2.29327 2.12596 1.86285 2.21114 2.22418 1.84555 1.84825 1.85585 2.15111 2.03761 2.09444 1.91258 1.84693 1.87023 2.00349 1.87898 1.94731 1.99808 1.91539 1.86054 1.93394 1.87880 1.87102 1.96549 1.90313 1.85967 1.92035 1.92896 1.88359 1.94353 2.22473 2.11491 1.92152 2.24495 2.11533 2.21431 1.85940 2.20920 1.85305 2.11103 2.31899 1.92803 2.13844 2.21667 1.93148 2.11189 2.23981 2.13911 1.92439 2.21961 1.90906 1.93524 1.91519 1.87523 1.90099 1.92738 1.57419 -2.53971 -0.45976 0.02072 -3.10822 1.64081 -0.43415 -2.61396 -1.44311 2.76512 0.58531 -3.09644 0.10182 -0.00602 -3.09094 3.09864 -0.02835 0.00221 -3.12478 0.81009 -1.32669 2.92768 -2.41511 1.73129 -0.29752 3.07792 -0.05746 0.00528 -3.13011 0.09150 -3.07429 -3.11973 -0.00234 -0.00606 3.12977 0.00445 3.13628 0.00725 3.09709 -0.00588 3.14013 -3.10265 0.06783 0.04565 -3.06706 -0.95276 -3.13997 1.12251 1.15861 -1.02860 -3.04930 -2.98108 1.11490 -0.90581 -1.43011 0.69695 2.77544 0.74733 2.87439 -1.33031 2.78812 -1.36801 0.71048 -0.19101 3.01280 2.95734 -0.12203 -0.00131 -3.13260 3.11618 -0.01511 0.00220 3.13896 3.12671 -0.01972 1.30486 -0.76010 -2.89392 -1.82335 2.39487 0.26105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000013 0.009153 0.000983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.686977e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 15 16 16 17 18 19 20 20 20 10 19 9 9 19 10 14 16 12 13 15 13 17 14 18 15 11 21 12 22 23 24 25 14 17 18 26 27 28 20 29 30 31 1.5026 1.4163 1.2963 1.3077 1.249 1.462 1.4196 1.4046 1.4841 1.3984 1.4128 1.3767 1.3715 1.3586 1.3922 1.4286 1.5278 1.1035 1.5376 1.1055 1.1038 1.1047 1.0984 1.4552 1.4092 1.3944 1.0874 1.0866 1.0872 1.5078 1.1052 1.1019 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 14 12 12 13 13 14 2 2 3 1 1 1 5 5 11 10 10 10 12 12 22 6 6 6 11 11 24 6 6 7 5 5 8 6 6 9 5 5 18 7 7 15 8 8 16 1 1 4 19 19 19 29 29 30 1 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 14 16 16 13 15 15 17 18 3 15 15 5 11 21 11 21 21 12 22 23 22 23 23 11 24 25 24 25 25 7 14 14 8 13 13 9 17 17 18 26 26 15 27 27 16 28 28 4 20 20 29 30 31 30 31 31 116.6244 131.396 121.8059 106.7349 126.6844 127.4348 105.7449 105.8967 106.3298 123.2499 116.7506 119.9982 109.5841 105.8282 107.1623 114.786 107.659 111.5639 114.477 109.749 106.607 110.8041 107.654 107.1911 112.6047 109.0399 106.5492 110.0236 110.5254 107.9356 111.3552 127.4633 121.1806 110.0965 128.6299 121.1946 126.869 106.5349 126.5786 106.1703 120.9563 132.8665 110.4671 122.5249 127.0051 110.667 121.0 128.3325 122.5638 110.2614 127.1699 109.3733 110.8914 109.7315 107.4304 108.9197 110.4394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 10 10 14 14 14 16 16 16 10 10 16 16 10 10 14 14 13 13 13 15 15 15 12 12 15 15 12 12 13 13 17 17 13 13 18 18 14 14 2 2 3 3 1 1 1 5 5 5 21 21 21 10 10 10 22 22 22 23 23 23 6 6 7 7 6 6 9 9 5 5 26 26 1 1 1 4 4 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 10 10 10 19 19 10 10 10 10 10 10 14 14 14 14 16 16 16 16 12 12 12 12 12 12 13 13 13 13 15 15 15 15 13 13 17 17 14 14 18 18 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 5 11 21 4 20 1 11 21 1 11 21 8 13 8 13 18 26 18 26 11 24 25 11 24 25 7 14 7 14 9 17 9 17 6 14 15 27 5 13 16 28 6 17 6 17 12 22 23 12 22 23 12 22 23 6 24 25 6 24 25 6 24 25 5 8 5 8 7 27 7 27 8 28 8 28 29 30 31 29 30 90.1706 -145.5402 -26.3716 1.2156 -178.0342 94.0154 -24.8766 -149.7564 -82.6847 158.4233 33.5434 -177.406 5.8415 -0.334 -177.0865 177.5369 -1.6238 0.1212 -179.0395 46.451 -75.9645 167.7786 -138.4017 99.1829 -17.074 176.3151 -3.3221 0.317 -179.3202 5.3433 -176.1034 -178.6984 -0.1451 -0.359 179.3044 0.2594 179.6901 0.4041 177.4387 -0.3294 179.9228 -177.6458 4.0813 2.7532 -175.5197 -54.5884 -179.9036 64.3254 66.3866 -58.9286 -174.6996 -170.8092 63.8756 -51.8954 -81.9621 39.8979 159.0035 42.7971 164.6571 -76.2373 159.7156 -78.4245 40.6811 -10.9399 172.6257 169.455 -6.9794 -0.0705 -179.4694 178.4883 -0.9106 0.1248 179.8493 179.1428 -1.1328 74.7756 -43.524 -165.8006 -104.4309 137.2694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.1487999999998 AuxInfo=1/0/N:20,11,18,12,16,17,19,15,10,14,13,8,7,6,5,9,4,2,3,1/E:(18,19)/CRV:3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2,17.1,18.1,19.1/rA:31OO1O1O1NNN2N2NCCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s2s3;s1s5;s10;s6s11;s6s7;s5s8s13;s6s9;s5;s7s15;s8s16;s1s4;s19;s10;s11;s11;s12;s12;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.892909 0.000000 5.368606 2.199378 0.000000 2.310157 7.537078 5.549391 0.000000 2.312270 6.722003 5.697627 4.136269 0.000000 3.658466 3.583657 2.810353 4.843072 3.142679 0.000000 5.048174 4.221607 4.525774 6.731990 3.702509 2.213581 0.000000 4.271791 6.827760 6.508176 6.295364 2.215027 3.699917 2.798970 0.000000 5.677530 1.263146 1.263230 6.298382 5.592749 2.460527 3.621832 5.964607 0.000000 1.422753 6.639534 5.188866 2.721674 1.449158 3.183848 4.509256 3.629360 5.408527 0.000000 2.440170 5.590607 3.975191 2.813214 2.514010 2.504775 4.321549 4.330560 4.343870 1.526222 0.000000 2.903847 4.221709 2.643557 3.537160 3.173058 1.446499 3.623796 4.497748 2.961160 2.547845 1.522887 0.000000 3.788441 4.504278 4.139870 5.441422 2.527852 1.373800 1.322974 2.398197 3.573065 3.194263 3.068299 2.550178 0.000000 3.266225 5.916814 5.321292 5.167420 1.374748 2.525804 2.399745 1.323211 4.924030 2.557194 3.072447 3.182556 1.430718 0.000000 4.941081 2.302604 2.302392 5.992429 4.452664 1.372385 2.252486 4.587663 1.401361 4.551406 3.731494 2.475387 2.218104 3.617348 0.000000 3.131111 8.003702 7.067390 4.940682 1.374066 4.453068 4.588777 2.251846 6.913470 2.476718 3.748147 4.542636 3.618350 2.218362 5.709242 0.000000 5.618880 2.900951 3.611842 7.008190 4.674647 2.178651 1.367519 4.134627 2.510310 5.166388 4.618789 3.573299 2.149810 3.522400 1.370617 5.739263 0.000000 4.193986 8.024428 7.454926 6.174260 2.180655 4.673250 4.134594 1.367159 7.068443 3.576501 4.633812 5.155807 3.521784 2.150180 5.738430 1.370241 5.439687 0.000000 1.366655 7.330165 5.523559 1.223544 3.578325 4.465623 6.166644 5.620086 6.105608 2.362258 2.888583 3.355515 4.903441 4.556913 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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 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 1.13232 0.85929 0.95021 0.87718 1.24603 1.06169 1.15348 0.43383 0.17192 0.31874 1.13270 0.85885 0.98786 0.92592 0.89143 1.35672 1.06154 0.18427 0.43416 0.36109 1.13265 0.85891 0.98115 0.92731 1.29370 0.98176 1.05520 0.38352 0.24109 0.36960 1.13248 0.85918 0.97474 0.84858 1.03574 1.21970 1.14500 0.37491 0.37049 0.25677 1.15915 0.83097 0.83590 0.66139 1.00303 0.99421 1.12480 0.05365 0.08810 0.39618 1.15913 0.83097 0.83387 0.67385 0.98662 1.00736 1.12714 0.09145 0.09034 0.38120 1.15977 0.83021 0.89366 0.76116 0.90698 1.14854 0.87476 -0.09315 0.25853 0.26518 1.15977 0.83024 0.89261 0.75585 1.02332 1.03049 0.87634 0.05407 0.13137 0.27036 1.15950 0.83058 0.89460 0.57327 0.98555 0.99340 0.99756 0.08848 0.14359 0.28725 1.17435 0.81409 0.74960 0.55359 0.98432 0.77880 0.80793 0.14529 0.03125 0.05061 1.17417 0.81416 0.71763 0.67432 0.85525 0.96018 0.89845 0.04727 0.23473 0.16755 1.17416 0.81421 0.73130 0.61478 0.90590 0.83521 0.95373 0.09208 0.08475 0.19225 1.17425 0.81400 0.78058 0.23223 0.94239 0.81963 0.85752 -0.02509 0.08882 0.17824 1.17419 0.81405 0.77307 0.23861 0.87610 0.87882 0.88407 -0.00216 0.04821 0.18680 1.17411 0.81417 0.76467 0.17840 0.81098 0.90171 0.94266 -0.08020 -0.03470 0.19781 1.17430 0.81415 0.76478 0.41820 0.90135 0.87394 0.85575 0.12053 0.00936 0.23701 1.17431 0.81407 0.76681 0.51110 0.94961 0.87826 0.80052 0.15538 0.14867 0.19604 1.17431 0.81417 0.76381 0.48658 0.85548 0.95973 0.82199 0.08356 0.16638 0.22024 1.17457 0.81399 0.81354 0.19763 0.73809 0.80096 0.93238 0.13346 0.06302 0.02941 1.17412 0.81429 0.72783 0.70999 0.94078 0.94500 0.88190 0.20457 0.20157 0.15728 0.51762 0.21665 0.51084 0.23154 0.50610 0.18739 0.51636 0.22123 0.51053 0.20228 0.51216 0.22532 0.51158 0.19521 0.51631 0.21730 0.50656 0.24169 0.50679 0.24310 0.50702 0.24091 6.7693 -1.5115 0.7192 6.9732 -120.4979 -134.0029 -110.2524 -3.2002 -2.8395 9.5073 1.0865 -12.4185 11.3320 -3.2002 -2.8395 9.5073 119.1022 -3.4326 4.1333 36.7709 69.7595 -9.0055 -5.7298 -9.8650 -17.8319 19.5176 -4185.4488 -2721.8821 -418.5532 -151.9179 -21.4713 101.6328 80.3618 5.5020 -9.7260 -1103.1864 -703.2837 -495.8054 53.3855 -64.7078 -5.0219 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 0 266.1487999999998 AuxInfo=1/0/N:20,11,18,12,16,17,19,15,10,14,13,8,7,6,5,9,4,2,3,1/E:(18,19)/CRV:3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2,17.1,18.1,19.1/rA:31OO1O1O1NNN2N2NCCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s2s3;s1s5;s10;s6s11;s6s7;s5s8s13;s6s9;s5;s7s15;s8s16;s1s4;s19;s10;s11;s11;s12;s12;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.226577 0.000000 5.694961 2.291135 0.000000 2.338853 9.450778 7.922415 0.000000 2.422385 6.844000 5.899926 3.376313 0.000000 3.837164 3.661959 2.930582 5.908963 3.199008 0.000000 5.358569 4.190172 4.638076 7.071131 3.809696 2.291928 0.000000 4.434796 6.882595 6.690867 5.291777 2.277372 3.768045 2.875280 0.000000 5.982639 1.296274 1.307708 8.204792 5.732646 2.541436 3.663657 6.074414 0.000000 1.502649 6.850435 5.451991 2.777331 1.461952 3.284956 4.657423 3.710347 5.614795 0.000000 2.417509 5.722127 4.137700 4.114302 2.518750 2.514141 4.384922 4.407193 4.455426 1.527768 0.000000 2.886638 4.455323 2.910552 5.067334 3.153987 1.484121 3.724243 4.517127 3.174147 2.577730 1.537556 0.000000 4.014759 4.530245 4.264234 5.768638 2.590789 1.398365 1.376737 2.451855 3.634912 3.296991 3.090312 2.576371 0.000000 3.432866 5.973957 5.482175 4.725611 1.419575 2.559028 2.467312 1.358619 5.017409 2.626249 3.102648 3.171057 1.455227 0.000000 5.189749 2.321243 2.370435 7.313948 4.537988 1.412843 2.284413 4.660871 1.428569 4.690352 3.776632 2.597670 2.241375 3.665632 0.000000 3.212557 8.130353 7.295463 3.218272 1.404552 4.530607 4.694659 2.291889 7.069745 2.504899 3.809038 4.548143 3.690835 2.266319 5.809674 0.000000 5.928659 2.853093 3.695633 7.885859 4.779396 2.261690 1.371514 4.210024 2.534959 5.322735 4.684580 3.710429 2.193362 3.585159 1.409202 5.847468 0.000000 4.313240 8.118063 7.671374 4.526090 2.237844 4.757333 4.232608 1.392179 7.210154 3.637694 4.719823 5.174986 3.595320 2.201732 5.835396 1.394391 5.539131 0.000000 1.416293 8.633790 7.073314 1.249027 3.227030 5.225584 6.568941 5.157642 7.393924 2.484210 3.654519 4.295308 5.252535 4.417620 6.586664 3.465138 7.254413 4.671276 0.000000 2.399704 9.139317 7.554342 2.471723 4.472213 6.008911 7.400078 6.160818 7.941237 3.798073 4.747044 5.032114 6.148829 5.460509 7.260216 4.714827 7.979836 5.754434 1.507843 0.000000 2.110481 7.788696 6.312353 2.338223 2.081744 4.278732 5.554812 4.305698 6.547834 1.103459 2.188815 3.528956 4.235315 3.414175 5.660649 2.621896 6.270458 3.931327 2.527617 3.997344 0.000000 3.394485 5.661825 4.287708 4.784271 2.782096 2.668442 4.230874 4.396004 4.476324 2.167403 1.105512 2.189447 3.092421 3.179509 3.764416 3.985606 4.534674 4.768275 4.538069 5.749767 2.552869 0.000000 2.638210 6.248178 4.364574 4.138880 3.421819 3.413781 5.436974 5.458552 4.965523 2.125162 1.103777 2.147503 4.161839 4.173958 4.551964 4.588551 5.609897 5.646474 3.680981 4.671980 2.426797 1.778142 0.000000 2.411798 4.936701 3.420082 4.742685 3.286612 2.119595 4.143214 4.658577 3.709350 2.700501 2.178905 1.104700 2.993638 3.394340 3.167156 4.578148 4.200138 5.228404 3.771265 4.238096 3.713294 3.089185 2.609682 0.000000 3.733583 4.008378 2.071227 5.890932 4.208363 2.082704 4.353852 5.537338 2.724324 3.491925 2.180538 1.098366 3.406362 4.197883 2.676206 5.604639 4.008557 6.243535 5.094257 5.719655 4.315541 2.642154 2.370510 1.781594 0.000000 3.293122 9.017963 7.992655 2.521547 2.174041 5.370251 5.750310 3.361731 7.899268 2.752081 4.199727 5.145495 4.678861 3.298819 6.709654 1.087400 6.859317 2.278105 3.124779 4.424609 2.473029 4.435002 4.769787 5.116793 6.158845 0.000000 7.003041 2.742208 4.214159 8.960379 5.818399 3.318997 2.159718 5.016723 2.927952 6.405654 5.738009 4.732798 3.234346 4.565826 2.238279 6.821450 1.086620 6.387144 8.324222 9.010464 7.341224 5.531062 6.635612 5.205029 4.911717 7.856689 0.000000 5.260842 9.040639 8.713741 5.162163 3.301332 5.787802 5.012256 2.163151 8.193686 4.657644 5.790450 6.257104 4.560223 3.232109 6.795337 2.237584 6.363602 1.087189 5.436582 6.448652 4.837491 5.804411 6.694711 6.279438 7.326463 2.809043 7.125062 0.000000 2.778099 9.061804 7.693260 3.083372 4.511493 5.989406 7.131888 5.844217 7.934158 4.158732 5.160796 5.225497 5.989707 5.293652 7.175744 4.670514 7.759791 5.491162 2.144944 1.105237 4.534645 6.154200 5.284085 4.333890 5.994135 4.523479 8.744977 6.112442 0.000000 2.561191 8.706564 6.993256 3.256847 4.898971 5.858030 7.490085 6.660590 7.514420 4.026891 4.639692 4.736700 6.240125 5.792305 7.016291 5.404878 7.886213 6.443330 2.161681 1.101937 4.340994 5.711455 4.412390 3.876935 5.248669 5.227729 8.898473 7.232577 1.779171 0.000000 3.334147 10.219065 8.579508 2.647225 5.292401 7.060637 8.423530 6.987905 9.009553 4.609713 5.625893 6.051658 7.163234 6.376786 8.334610 5.335944 9.047477 6.415484 2.145129 1.099391 4.591777 6.584207 5.451724 5.301415 6.710266 4.849123 10.084587 7.004763 1.793928 1.808050 0.000000 0.5974804 0.2241377 0.1755930 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 53103 LenC2= 8964 LenP2D= 29529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.35D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -998.579846016158 -998.616258408971 -0.036412392813 -996.607731538375 2.008526870596 -998.742721409093 -2.134989870718 -998.946161375456 -0.203439966363 -998.609332646315 0.336828729141 -998.998523905148 -0.389191258833 -999.054331346880 -0.055807441731 -999.062413510742 -0.008082163862 -999.064885120500 -0.002471609759 -999.064984083916 -0.000098963415 -999.064998131221 -0.000014047305 -999.065006386468 -0.000008255248 -999.064987559349 0.000018827119 -999.065007770183 -0.000020210834 -999.065008914345 -0.000001144163 -999.065009098352 -0.000000184007 -999.065009147493 -0.000000049141 -999.065009152046 -0.000000004553 -999.065009152538 -0.000000000492 -999.065009152630 -0.000000000092 -999.065009152642 -0.000000000012 -999.065009153 22 9.966024050882e+02 -5.542245595025e+03 1.942630735100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082125. IVT= 169572 IEndB= 169572 NGot= 4160749568 MDV= 3854212116 LenX= 3854212116 LenY= 3854162391 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.66324088e+00 -5.94676295e-01 2.82959862e-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 8 8 8 8 7 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 0.000239322 0.005999168 -0.024262035 -0.038761794 0.016682127 -0.009967227 0.018457165 -0.045850570 0.011781270 0.002351267 -0.014082097 0.039967945 0.002299815 -0.030688025 0.010083663 0.020530982 -0.022026168 0.011615292 -0.032733437 0.031205024 -0.011566637 -0.010428261 0.032965726 -0.009178554 -0.004198346 0.007725262 -0.002142325 0.002816970 0.013082430 0.037178592 -0.002550497 0.019707250 -0.002840031 0.016926706 -0.011468405 0.020763993 0.018690087 -0.015078677 0.006656273 -0.013940206 -0.012721083 -0.000817695 -0.005128493 0.000436466 -0.001966751 0.021971958 -0.004669214 0.004457036 -0.024165875 0.031796682 -0.011457656 0.012108666 0.026804914 -0.004815236 0.011773812 -0.017147319 -0.041152688 0.001952983 -0.006743294 0.000288304 0.005260463 -0.003045232 0.003269944 -0.001952159 0.005734564 0.002225814 0.006147254 -0.002947192 -0.004285293 0.003174449 -0.007322720 -0.001920946 -0.012039451 -0.005926152 -0.008129238 0.003253237 -0.001252006 0.000642195 -0.004513137 0.000191073 -0.000668930 0.001852509 0.004861279 -0.000676426 0.002259832 0.004522673 -0.006613918 -0.002514282 0.003099894 -0.007567741 0.000858462 -0.003846375 0.001099006 0.045850570 0.015499870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -999.103841830128 -999.103875717401 -0.000033887272 -999.104028624511 -0.000152907111 -999.104024003831 0.000004620681 -999.104029548641 -0.000005544811 -999.104029305901 0.000000242740 -999.104029569047 -0.000000263145 -999.104029613122 -0.000000044075 -999.104029613435 -0.000000000313 -999.104029613546 -0.000000000111 -999.104029613535 0.000000000011 -999.104029614 11 9.948810911603e+02 -5.452389790585e+03 1.899041074260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082125. IVT= 169572 IEndB= 169572 NGot= 4160749568 MDV= 3854212116 LenX= 3854212116 LenY= 3854162391 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.841481 -18.799567 -18.799160 -18.798529 -14.218572 -14.105249 -14.095602 -14.019280 -14.012001 -10.068545 -10.043408 -10.009180 -10.007444 -9.998279 -9.972125 -9.959318 -9.958324 -9.954100 -9.941148 -9.936247 -1.108500 -1.045396 -0.985391 -0.975586 -0.957923 -0.950308 -0.860642 -0.843346 -0.782830 -0.758440 -0.725226 -0.719124 -0.680942 -0.656078 -0.627882 -0.590413 -0.579003 -0.572461 -0.546719 -0.533958 -0.502250 -0.495013 -0.483581 -0.477124 -0.463626 -0.458725 -0.451934 -0.443343 -0.438513 -0.434171 -0.423737 -0.416353 -0.407374 -0.405211 -0.398172 -0.386528 -0.378701 -0.376622 -0.371392 -0.360219 -0.343324 -0.304511 -0.281041 -0.277687 -0.270078 -0.265908 -0.264596 -0.261249 -0.244967 -0.238672 -0.226664 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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 N 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 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 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 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 N 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 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 1.13245 0.85922 0.95256 0.90704 1.08544 1.17823 1.14093 0.26115 0.39203 0.35402 1.13277 0.85882 0.99194 0.93571 0.92031 1.29263 1.06857 0.21740 0.41477 0.37313 1.13275 0.85886 0.98707 0.93511 1.33037 0.90345 1.05529 0.44314 0.22317 0.37961 1.13254 0.85915 0.97570 0.86403 1.16938 1.08957 1.11810 0.33518 0.36768 0.33818 1.15924 0.83096 0.83420 0.69704 0.98621 0.98857 1.10526 0.07311 0.11025 0.38256 1.15923 0.83095 0.83162 0.71349 0.96326 0.98945 1.11835 0.09407 0.10525 0.39727 1.15989 0.83013 0.89919 0.79272 0.90250 1.11928 0.86361 -0.07704 0.27213 0.27649 1.15989 0.83016 0.89803 0.78777 0.97842 1.02530 0.88080 0.02937 0.19073 0.27655 1.15961 0.83055 0.89073 0.62931 0.97382 0.96780 0.98329 0.10737 0.12287 0.29236 1.17447 0.81406 0.74997 0.59708 0.98070 0.73807 0.80697 0.11621 0.06229 0.07456 1.17421 0.81419 0.72189 0.66508 0.85439 0.94286 0.89756 0.01269 0.22137 0.14106 1.17425 0.81420 0.73093 0.66914 0.91649 0.79828 0.94378 0.12186 0.09142 0.17216 1.17436 0.81407 0.77645 0.30178 0.91811 0.80639 0.84218 -0.05483 0.06532 0.19994 1.17430 0.81412 0.77018 0.28616 0.87143 0.84624 0.86696 -0.04796 0.06046 0.17893 1.17424 0.81421 0.76414 0.23509 0.77377 0.89239 0.92981 -0.10190 -0.02376 0.20929 1.17438 0.81415 0.76743 0.44630 0.87593 0.87754 0.84236 0.11098 0.01599 0.22369 1.17438 0.81410 0.77000 0.51660 0.93436 0.88148 0.78331 0.13623 0.15147 0.20108 1.17437 0.81420 0.76354 0.51112 0.85323 0.93329 0.81938 0.08086 0.16530 0.22622 1.17473 0.81398 0.81799 0.22070 0.78205 0.78140 0.84861 0.06344 0.09357 0.06332 1.17416 0.81434 0.72721 0.71943 0.96071 0.90943 0.88128 0.21845 0.18272 0.16144 0.50902 0.19315 0.50633 0.24349 0.50818 0.24913 0.50761 0.22502 0.50244 0.19979 0.50518 0.19786 0.50741 0.19945 0.51199 0.22432 0.50014 0.23931 0.50300 0.24388 0.50387 0.24165 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 O O O O N 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 -0.263074 -0.206063 -0.248810 -0.249521 -0.167400 -0.202946 -0.038919 -0.057000 0.042285 -0.114375 -0.445307 -0.432514 0.156232 0.179164 0.332726 -0.148748 -0.363003 -0.341520 0.340208 -0.749171 0.297824 0.250176 0.242689 0.267370 0.297771 0.296956 0.293143 0.263683 0.260550 0.253120 0.254475 0.00000 2.41547533e+00 -1.48519363e+00 2.65054362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1395 -3.7750 0.6737 7.2387 -137.7018 -123.0923 -108.7021 -8.6926 -3.9473 6.0962 -14.5364 0.0731 14.4633 -8.6926 -3.9473 6.0962 102.9378 -61.8709 -1.2039 49.7179 55.9302 -34.9045 7.5102 -19.5984 -5.8793 10.0065 -6106.5684 -2076.6621 -411.2717 -24.0562 38.8502 123.8910 51.0145 107.2166 15.1233 -1115.3709 -881.4697 -399.2679 77.2972 1.5445 19.2181 0 -999.1040296 7.196E-9 1.96E-5 -10.8074561,0.0543605,10.7530957,-6.4627591,-2.9346952,4.5323962 C01 [X(C11H11N5O4)] 2.4154753 -1.4851936 0.2650544 @ 0.000017519 -0.000031782 -0.000028474 0.000010306 0.000003931 0.000016556 -0.000033148 0.000009517 -0.000033302 0.000014553 -0.000005960 0.000015726 0.000005227 0.000006813 0.000004900 0.000005134 -0.000046278 -0.000002451 0.000016286 -0.000013317 -0.000004725 0.000000748 -0.000030321 0.000027671 0.000011081 -0.000025286 -0.000002019 -0.000005362 -0.000011936 0.000073351 -0.000006731 -0.000010095 0.000007393 0.000026901 0.000027945 0.000005666 0.000011269 0.000014678 -0.000002705 -0.000028221 0.000047866 -0.000024178 -0.000024936 0.000064506 0.000023844 -0.000006757 0.000018564 -0.000008403 -0.000008770 -0.000047711 -0.000009761 0.000008346 -0.000003499 0.000001816 -0.000037210 0.000043671 -0.000019261 -0.000000441 -0.000011870 0.000006694 0.000014332 0.000004514 -0.000023412 0.000005362 0.000001847 -0.000010097 -0.000002793 0.000004019 -0.000008447 -0.000007524 -0.000012384 -0.000002774 0.000011229 0.000003911 -0.000011173 -0.000003802 -0.000008966 0.000003792 0.000001690 0.000002615 -0.000000168 -0.000000443 0.000000108 0.000003367 0.000006820 0.000001588 0.000002247 0.000002750 -0.000000924 -0.000000643 -0.000003416 0.000004235 -0.000001031 266.1487999999998 AuxInfo=1/0/N:20,11,18,12,16,17,19,15,10,14,13,8,7,6,5,9,4,2,3,1/E:(18,19)/CRV:3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2,17.1,18.1,19.1/rA:31OO1O1O1NNN2N2NCCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s2s3;s1s5;s10;s6s11;s6s7;s5s8s13;s6s9;s5;s7s15;s8s16;s1s4;s19;s10;s11;s11;s12;s12;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000042585 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H11N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.1487999999998 0 1 AuxInfo=1/0/N:20,11,18,12,16,17,19,15,10,14,13,8,7,6,5,9,4,2,3,1/E:(18,19)/CRV:3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2,17.1,18.1,19.1/rA:31OO1O1O1NNN2N2NCCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s2s3;s1s5;s10;s6s11;s6s7;s5s8s13;s6s9;s5;s7s15;s8s16;s1s4;s19;s10;s11;s11;s12;s12;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2233.inp" -scrdir="/scratch/" chk=000042585-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000042585 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 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| 0.000212 0.000050 0.063281 0.011812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.862290e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1559.3636246132 222 524 222 72 72 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 31 31 31 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 0 266.1487999999998 AuxInfo=1/0/N:20,11,18,12,16,17,19,15,10,14,13,8,7,6,5,9,4,2,3,1/E:(18,19)/CRV:3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2,17.1,18.1,19.1/rA:31OO1O1O1NNN2N2NCCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s2s3;s1s5;s10;s6s11;s6s7;s5s8s13;s6s9;s5;s7s15;s8s16;s1s4;s19;s10;s11;s11;s12;s12;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.226577 0.000000 5.694960 2.291135 0.000000 2.338853 9.450777 7.922415 0.000000 2.422385 6.843999 5.899926 3.376313 0.000000 3.837165 3.661959 2.930582 5.908963 3.199008 0.000000 5.358569 4.190172 4.638076 7.071131 3.809696 2.291928 0.000000 4.434796 6.882595 6.690867 5.291777 2.277372 3.768045 2.875281 0.000000 5.982639 1.296274 1.307709 8.204792 5.732645 2.541435 3.663656 6.074414 0.000000 1.502650 6.850435 5.451991 2.777331 1.461951 3.284956 4.657424 3.710347 5.614795 0.000000 2.417509 5.722127 4.137700 4.114302 2.518749 2.514141 4.384923 4.407193 4.455425 1.527767 0.000000 2.886638 4.455322 2.910551 5.067334 3.153987 1.484121 3.724243 4.517126 3.174146 2.577730 1.537557 0.000000 4.014759 4.530244 4.264233 5.768638 2.590789 1.398365 1.376738 2.451856 3.634911 3.296991 3.090312 2.576371 0.000000 3.432866 5.973957 5.482175 4.725611 1.419575 2.559028 2.467313 1.358618 5.017409 2.626249 3.102648 3.171057 1.455227 0.000000 5.189749 2.321243 2.370435 7.313949 4.537988 1.412843 2.284413 4.660871 1.428568 4.690353 3.776632 2.597670 2.241375 3.665633 0.000000 3.212557 8.130352 7.295463 3.218272 1.404552 4.530606 4.694660 2.291888 7.069745 2.504899 3.809038 4.548143 3.690835 2.266318 5.809674 0.000000 5.928659 2.853093 3.695634 7.885859 4.779395 2.261689 1.371514 4.210024 2.534959 5.322735 4.684580 3.710429 2.193362 3.585159 1.409202 5.847467 0.000000 4.313240 8.118063 7.671374 4.526091 2.237844 4.757333 4.232608 1.392179 7.210154 3.637694 4.719822 5.174986 3.595320 2.201732 5.835396 1.394391 5.539130 0.000000 1.416293 8.633790 7.073314 1.249028 3.227030 5.225585 6.568942 5.157642 7.393924 2.484210 3.654519 4.295308 5.252535 4.417619 6.586665 3.465138 7.254412 4.671276 0.000000 2.399703 9.139318 7.554342 2.471722 4.472213 6.008912 7.400079 6.160818 7.941237 3.798073 4.747044 5.032115 6.148829 5.460509 7.260217 4.714826 7.979836 5.754434 1.507843 0.000000 2.110481 7.788695 6.312353 2.338223 2.081744 4.278732 5.554813 4.305698 6.547834 1.103459 2.188814 3.528956 4.235315 3.414175 5.660650 2.621896 6.270458 3.931326 2.527617 3.997344 0.000000 3.394485 5.661825 4.287708 4.784271 2.782095 2.668442 4.230875 4.396003 4.476324 2.167403 1.105512 2.189447 3.092421 3.179509 3.764416 3.985606 4.534674 4.768274 4.538069 5.749767 2.552869 0.000000 2.638210 6.248177 4.364574 4.138881 3.421819 3.413781 5.436974 5.458552 4.965522 2.125163 1.103777 2.147503 4.161838 4.173958 4.551964 4.588551 5.609897 5.646474 3.680981 4.671980 2.426797 1.778142 0.000000 2.411798 4.936700 3.420081 4.742685 3.286612 2.119595 4.143214 4.658576 3.709350 2.700501 2.178905 1.104700 2.993638 3.394340 3.167156 4.578148 4.200138 5.228405 3.771265 4.238096 3.713294 3.089184 2.609682 0.000000 3.733582 4.008378 2.071227 5.890932 4.208363 2.082704 4.353852 5.537338 2.724324 3.491924 2.180538 1.098365 3.406362 4.197882 2.676206 5.604639 4.008556 6.243535 5.094257 5.719655 4.315541 2.642154 2.370509 1.781593 0.000000 3.293123 9.017962 7.992655 2.521547 2.174041 5.370251 5.750310 3.361731 7.899267 2.752081 4.199726 5.145495 4.678861 3.298819 6.709655 1.087400 6.859317 2.278105 3.124779 4.424609 2.473028 4.435002 4.769787 5.116793 6.158845 0.000000 7.003040 2.742208 4.214159 8.960378 5.818398 3.318996 2.159717 5.016723 2.927952 6.405654 5.738008 4.732798 3.234345 4.565826 2.238278 6.821450 1.086620 6.387143 8.324222 9.010464 7.341224 5.531062 6.635612 5.205028 4.911717 7.856688 0.000000 5.260843 9.040638 8.713741 5.162164 3.301332 5.787802 5.012257 2.163151 8.193686 4.657644 5.790449 6.257104 4.560223 3.232109 6.795337 2.237584 6.363602 1.087189 5.436582 6.448652 4.837490 5.804411 6.694711 6.279438 7.326463 2.809043 7.125061 0.000000 2.778099 9.061804 7.693259 3.083372 4.511493 5.989406 7.131889 5.844217 7.934158 4.158732 5.160795 5.225496 5.989707 5.293651 7.175744 4.670514 7.759790 5.491162 2.144943 1.105237 4.534645 6.154199 5.284085 4.333890 5.994134 4.523479 8.744976 6.112442 0.000000 2.561191 8.706564 6.993256 3.256847 4.898971 5.858031 7.490086 6.660589 7.514420 4.026891 4.639692 4.736700 6.240125 5.792304 7.016292 5.404877 7.886212 6.443331 2.161680 1.101937 4.340994 5.711455 4.412391 3.876935 5.248669 5.227729 8.898473 7.232577 1.779170 0.000000 3.334147 10.219064 8.579508 2.647225 5.292401 7.060637 8.423531 6.987905 9.009553 4.609713 5.625893 6.051658 7.163234 6.376785 8.334611 5.335944 9.047477 6.415484 2.145129 1.099390 4.591778 6.584207 5.451725 5.301416 6.710265 4.849124 10.084587 7.004764 1.793928 1.808050 0.000000 C11H11N5O4 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 0 266.1487999999998 AuxInfo=1/0/N:20,11,18,12,16,17,19,15,10,14,13,8,7,6,5,9,4,2,3,1/E:(18,19)/CRV:3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,13.2,17.1,18.1,19.1/rA:31OO1O1O1NNN2N2NCCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s2s3;s1s5;s10;s6s11;s6s7;s5s8s13;s6s9;s5;s7s15;s8s16;s1s4;s19;s10;s11;s11;s12;s12;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5974805 0.2241377 0.1755930 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= 53103 LenC2= 8964 LenP2D= 29529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.35D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -998.616542124587 -998.634633345773 -0.018091221186 -996.541604759831 2.093028585942 -998.642663572357 -2.101058812527 -998.675403707643 -0.032740135286 -999.024764985883 -0.349361278239 -998.996362369808 0.028402616074 -999.050633646676 -0.054271276867 -999.102487235301 -0.051853588625 -999.103504141993 -0.001016906693 -999.103900510532 -0.000396368539 -999.103978725066 -0.000078214534 -999.103982508993 -0.000003783927 -999.104050713020 -0.000068204026 -999.104048881553 0.000001831467 -999.104051232720 -0.000002351167 -999.104051013230 0.000000219490 -999.104051335740 -0.000000322510 -999.104051454016 -0.000000118276 -999.104051455809 -0.000000001793 -999.104051455900 -0.000000000091 -999.104051455934 -0.000000000035 -999.104051455914 0.000000000020 -999.104051456 23 9.948809482745e+02 -5.452389658047e+03 1.899041033704e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082489. IVT= 169936 IEndB= 169936 NGot= 4160749568 MDV= 3854211752 LenX= 3854211752 LenY= 3854162027 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921915. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 1.21D+03 2.87D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 6.33D+02 8.59D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 2.61D+00 1.23D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 2.73D-03 5.07D-03. 80 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 5.67D-07 7.35D-05. 18 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 5.59D-11 1.27D-06. 3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 1.39D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.733 -36.571 189.567 11.544 8.335 97.480 623.236 -138.373 467.574 54.559 40.417 172.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1797.500S 2017-05-14T21:31:19.000+02:00 -18.84150 -18.79956 -18.79917 -18.79853 -14.21858 -14.10525 -14.09560 -14.01928 -14.01200 -10.06855 -10.04341 -10.00918 -10.00745 -9.99828 -9.97213 -9.95931 -9.95832 -9.95410 -9.94114 -9.93625 -1.10850 -1.04540 -0.98539 -0.97559 -0.95792 -0.95031 -0.86064 -0.84334 -0.78283 -0.75844 -0.72523 -0.71912 -0.68094 -0.65608 -0.62788 -0.59042 -0.57901 -0.57246 -0.54672 -0.53396 -0.50225 -0.49501 -0.48358 -0.47713 -0.46363 -0.45873 -0.45194 -0.44334 -0.43851 -0.43417 -0.42374 -0.41635 -0.40737 -0.40521 -0.39817 -0.38653 -0.37870 -0.37662 -0.37139 -0.36022 -0.34333 -0.30451 -0.28104 -0.27769 -0.27008 -0.26591 -0.26460 -0.26125 -0.24497 -0.23868 -0.22666 -0.21699 -0.14063 -0.08579 -0.08116 -0.02163 -0.00637 0.01592 0.03519 0.04378 0.05491 0.05796 0.06907 0.07675 0.08593 0.09057 0.09737 0.10141 0.10932 0.11899 0.12479 0.12633 0.13039 0.13508 0.13949 0.14056 0.15046 0.15814 0.16565 0.17895 0.18103 0.19430 0.20129 0.20946 0.21535 0.22222 0.22525 0.23455 0.24058 0.24849 0.25441 0.26440 0.27345 0.28186 0.28446 0.29292 0.30165 0.30976 0.31976 0.32194 0.32984 0.33459 0.34239 0.35038 0.35250 0.36101 0.38087 0.38585 0.39529 0.40575 0.41501 0.42141 0.42993 0.43473 0.44585 0.45935 0.46623 0.48730 0.48945 0.49798 0.51222 0.52714 0.53620 0.54049 0.55256 0.56513 0.56997 0.57673 0.60734 0.61510 0.62732 0.64519 0.65306 0.67910 0.68397 0.68769 0.70935 0.71377 0.73547 0.74739 0.75909 0.77749 0.79533 0.81165 0.81910 0.82782 0.83682 0.83906 0.85515 0.87400 0.90719 0.90779 0.91839 0.93854 0.96234 0.98037 0.99267 0.99914 1.00422 1.03511 1.04104 1.06848 1.09521 1.10636 1.12360 1.16565 1.18374 1.22412 1.23627 1.25566 1.26912 1.31660 1.34743 1.35998 1.38435 1.44168 1.47853 1.54493 1.57939 1.61586 1.73652 1.74960 22.31790 22.33968 22.38695 22.41815 22.44626 22.54090 22.57938 22.59907 22.61475 22.62641 22.65440 31.32986 31.43600 31.44622 31.51908 31.57306 41.44990 41.47730 41.49655 41.55102 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 O O O O N 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 -0.263086 -0.206061 -0.248785 -0.249496 -0.167436 -0.202808 -0.038951 -0.057006 0.042338 -0.114132 -0.445265 -0.432666 0.156291 0.179200 0.332481 -0.148758 -0.362955 -0.341531 0.340062 -0.749115 0.297703 0.250172 0.242678 0.267435 0.297791 0.296982 0.293134 0.263661 0.260543 0.253113 0.254466 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 O O O O N N N N N C C C C C C C C C C C -0.263086 -0.206061 -0.248785 -0.249496 -0.167436 -0.202808 -0.038951 -0.057006 0.042338 0.183571 0.047585 0.132559 0.156291 0.179200 0.332481 0.148224 -0.069821 -0.077870 0.340062 0.019007 0.00000 -2.52383568e+00 -1.26608860e+00 -3.71119507e-01 2.77732921e+02 -3.65706611e+01 1.89567143e+02 1.15443699e+01 8.33535340e+00 9.74797626e+01 0.0005 0.0005 0.0009 1.3313 5.5743 10.0564 27.7766 34.2446 44.1655 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3733 34.1629 44.0635 55.7614 68.1786 73.3843 117.2732 150.1261 176.0117 181.5708 200.4874 255.7260 275.9345 298.7766 308.3024 339.2527 367.1317 392.6666 426.5854 464.0793 493.0988 551.3581 570.3855 581.8707 600.1339 619.7710 639.9505 649.5628 676.6917 681.6748 713.8793 726.9019 754.2689 786.3177 833.9503 870.6917 876.2597 881.5730 883.8734 902.3238 930.7778 972.8614 989.8064 1036.0713 1043.9916 1059.1323 1087.5432 1100.7687 1122.2253 1147.0808 1177.0774 1182.0246 1191.3019 1211.6741 1223.5403 1244.5181 1268.7771 1308.3289 1310.5412 1318.3008 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