Gaussian 09 GINC-KIMIK2032 CBGUSER 000230008 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.1432999999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,17,14,15,7,16,13,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,7.3,8.3,10.3,11.3,12.1,16.1,17.1/rA:33O1O1NNNN1CCCCCCC3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s10s11;s1s3s4;s4;s14;s2s5s15;s6s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23220.inp" -scrdir="/scratch/" chk=000230008.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230008 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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 13 16 7 13 29 13 14 30 16 32 33 17 8 9 18 10 19 20 11 21 22 12 23 24 12 25 26 27 28 15 31 16 17 1.2163 1.2237 1.4977 1.3845 1.0146 1.4552 1.3887 1.0219 1.3909 1.0036 1.0093 1.1588 1.5409 1.5409 1.1274 1.533 1.1075 1.1091 1.533 1.1091 1.1075 1.5339 1.1061 1.1077 1.5339 1.1077 1.1061 1.1076 1.1064 1.3709 1.1165 1.4893 1.4149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 13 13 14 16 16 32 3 3 3 8 8 9 7 7 7 10 10 19 7 7 7 11 11 21 8 8 8 12 12 23 9 9 9 12 12 25 10 10 10 11 11 27 1 1 3 4 4 15 14 14 16 2 2 5 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 29 29 14 30 30 32 33 33 8 9 18 9 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 3 4 4 15 31 31 16 17 17 5 15 15 120.2442 116.6215 123.1343 120.1133 120.5441 119.3425 124.196 119.084 116.72 109.5773 109.5814 107.5927 112.0139 108.9846 108.9843 113.1182 110.0542 108.2037 110.0413 109.5301 105.601 113.1177 108.2042 110.0545 109.5301 110.0416 105.6003 111.4987 110.2424 109.5093 110.0495 109.7992 105.5709 111.4983 109.5095 110.2424 109.7993 110.0495 105.5709 111.425 109.7369 109.9613 109.7369 109.9613 105.8684 125.4331 119.9691 114.5978 123.1727 116.5389 120.2884 116.946 122.9767 120.0773 119.6879 122.3399 117.9722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 6 6 17 17 15 15 3 3 -1 -2 179.3514 estimate D2E/DX2|estimate D2E/DX2 180.0009 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 13 13 13 29 29 29 7 7 29 29 14 14 30 30 13 13 30 30 32 32 33 33 3 3 3 9 9 9 18 18 18 3 3 3 8 8 8 18 18 18 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 4 4 31 31 14 14 17 17 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 8 9 18 8 9 18 1 4 1 4 1 3 1 3 15 31 15 31 2 15 2 15 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 16 17 16 17 2 5 2 5 118.4062 -118.3119 0.0481 -61.62 61.6618 -179.9782 -0.023 179.9812 -179.995 0.0092 -0.0099 179.9861 179.9977 -0.0062 -179.9984 0.0028 -0.0059 179.9953 -179.9892 0.0135 -0.0077 179.9949 72.0764 -51.4631 -166.3877 -49.7583 -173.2978 71.7777 -170.4335 66.0271 -48.8975 -72.0731 166.3908 51.4666 49.7592 -71.7769 173.2989 170.4345 48.8984 -66.0258 52.9614 -69.5845 174.6823 176.508 53.9621 -61.7712 -67.825 169.6292 53.8959 -52.9632 -174.684 69.5825 67.8236 -53.8973 -169.6307 -176.51 61.7691 -53.9643 -55.5975 66.1513 -177.7848 67.059 -171.1921 -55.1283 -177.1503 -55.4015 60.6624 55.5984 -66.1504 177.7857 177.1513 55.4025 -60.6614 -67.0579 171.1932 55.1294 -179.9968 0.0045 0.002 -179.9968 -0.0143 179.9829 179.9844 -0.0183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 198 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= 9045 NPrTT= 46158 LenC2= 7661 LenP2D= 24846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.59D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00474 0.00522 0.00565 0.00831 0.00921 0.01010 0.01322 0.01626 0.01714 0.01799 0.01805 0.01812 0.01834 0.01993 0.02238 0.02448 0.03392 0.03715 0.03916 0.04248 0.04395 0.04644 0.04748 0.04779 0.05048 0.05436 0.05469 0.05600 0.05959 0.06327 0.06696 0.07868 0.08056 0.08099 0.08133 0.08196 0.08383 0.08721 0.09160 0.12000 0.12171 0.14136 0.14860 0.15399 0.15744 0.16003 0.16022 0.16230 0.17064 0.20197 0.21320 0.21912 0.22667 0.23496 0.24677 0.25019 0.25134 0.25863 0.26900 0.27274 0.27622 0.27925 0.28806 0.29137 0.29699 0.30974 0.31306 0.32103 0.32703 0.32726 0.32834 0.32853 0.32857 0.32886 0.32964 0.33001 0.33055 0.33293 0.34174 0.36283 0.42945 0.44000 0.45257 0.45473 0.46440 0.47089 0.47438 0.48440 0.51181 0.82400 0.94946 1.23264 RFO step: Lambda=-3.72833747D-08. 1 2 3 0.00173219 0.00000141 0.00000000 0.00000105 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.38282 2.39703 2.80859 2.60261 1.93060 2.72089 2.59465 1.93843 2.61515 1.92677 1.92508 2.27144 2.92546 2.93528 2.08940 2.93016 2.09237 2.09227 2.92175 2.09563 2.08791 2.92524 2.10168 2.09075 2.92590 2.09066 2.09687 2.09695 2.09144 2.61680 2.07109 2.84410 2.69783 2.11591 2.05596 2.10998 2.12477 2.09073 2.06767 2.13842 2.05858 2.08618 1.90826 1.94558 1.85461 1.93730 1.92034 1.89593 1.96611 1.91961 1.87640 1.93656 1.89642 1.86477 1.95812 1.87958 1.90429 1.91025 1.94218 1.86610 1.94198 1.93058 1.91020 1.90458 1.92832 1.84592 1.94466 1.91509 1.91193 1.92301 1.91023 1.85684 1.94239 1.90179 1.92278 1.90421 1.92641 1.86435 2.18202 2.12094 1.98021 2.17496 2.02644 2.08179 2.05855 2.10554 2.11909 2.13799 2.12753 2.01767 3.13708 3.14140 2.76453 -1.37011 0.69260 -0.43211 1.71643 -2.50404 -0.01290 3.13524 -3.09774 0.05041 0.02873 -3.11916 -3.10540 0.02989 -3.14075 0.00195 -0.00652 3.13618 -3.14094 0.00148 0.00001 -3.14076 1.22875 -0.94144 -2.96566 -0.92470 -3.09489 1.16407 -3.02384 1.08916 -0.93507 -1.20243 2.97757 0.95806 0.92945 -1.17374 3.08994 3.04302 0.93984 -1.07967 0.94500 -1.17502 3.08109 3.10584 0.98582 -1.04125 -1.13215 3.03102 1.00395 -0.95799 -3.09252 1.15827 1.12734 -1.00719 -3.03959 -3.09717 1.05148 -0.98091 -0.95672 1.14382 -3.09938 1.17839 -3.00426 -0.96428 -3.08231 -0.98177 1.05821 0.96735 -1.13177 3.10792 3.09731 0.99819 -1.04530 -1.14989 3.03418 0.99068 -3.13666 0.00287 0.00379 -3.13987 0.00116 -3.14125 -3.13835 0.00242 0.00005 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00007 0.00003 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00009 -0.00003 0.00011 -0.00001 0.00008 -0.00004 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00004 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00003 0.00000 -0.00003 -0.00006 -0.00012 0.00235 0.00225 0.00225 0.00199 0.00189 0.00189 -0.00030 -0.00024 0.00007 0.00013 0.00020 0.00014 0.00002 -0.00003 -0.00014 -0.00005 0.00004 0.00012 -0.00010 0.00002 -0.00006 0.00006 -0.00021 -0.00022 -0.00024 -0.00010 -0.00011 -0.00012 -0.00009 -0.00010 -0.00012 0.00027 0.00023 0.00025 0.00011 0.00008 0.00010 0.00018 0.00014 0.00016 0.00003 0.00005 0.00005 0.00004 0.00007 0.00006 0.00004 0.00007 0.00006 -0.00006 -0.00005 -0.00008 -0.00005 -0.00004 -0.00008 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00004 0.00003 0.00012 0.00003 0.00004 -0.00005 -0.00005 -0.00017 0.00004 -0.00008 0.00007 0.00003 0.00008 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00005 -0.00007 -0.00005 0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00014 -0.00014 0.00010 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00012 0.00002 0.00001 0.00002 -0.00011 0.00017 -0.00010 -0.00005 0.00002 0.00005 0.00011 -0.00003 -0.00005 0.00012 -0.00001 -0.00001 -0.00001 -0.00004 -0.00008 -0.00006 0.00004 0.00002 -0.00001 0.00010 0.00009 -0.00006 -0.00003 0.00000 0.00000 0.00000 0.00006 -0.00007 0.00002 0.00008 -0.00007 -0.00001 0.00003 -0.00006 0.00003 -0.00001 -0.00006 0.00007 0.00005 -0.00006 0.00002 -0.00004 0.00002 0.00002 -0.00031 -0.00025 0.00020 0.00016 0.00038 0.00226 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0.00005 0.00002 -0.00002 0.00001 -0.00021 -0.00001 0.00012 0.00001 -0.00003 0.00013 -0.00013 -0.00003 0.00003 0.00006 0.00010 -0.00003 -0.00008 0.00012 -0.00005 0.00004 0.00001 -0.00004 -0.00008 -0.00004 0.00004 -0.00001 0.00001 0.00010 0.00008 -0.00005 -0.00006 -0.00001 -0.00001 0.00004 0.00005 -0.00007 0.00001 0.00007 -0.00006 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00007 0.00006 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00036 -0.00037 0.00255 0.00241 0.00263 0.00426 0.00411 0.00434 0.00021 0.00005 -0.00155 -0.00171 -0.00033 -0.00018 -0.00054 -0.00039 -0.00045 -0.00026 -0.00024 -0.00005 0.00016 0.00017 0.00003 0.00005 -0.00055 -0.00052 -0.00049 -0.00041 -0.00037 -0.00034 -0.00055 -0.00052 -0.00049 0.00043 0.00035 0.00036 0.00016 0.00008 0.00009 0.00021 0.00013 0.00014 0.00025 0.00035 0.00023 0.00016 0.00026 0.00014 0.00023 0.00032 0.00020 0.00016 0.00014 0.00016 0.00028 0.00027 0.00029 0.00026 0.00025 0.00027 0.00001 0.00009 0.00005 -0.00010 -0.00002 -0.00006 0.00002 0.00009 0.00005 -0.00019 -0.00018 -0.00018 -0.00020 -0.00019 -0.00019 -0.00016 -0.00016 -0.00016 0.00008 -0.00005 -0.00012 -0.00024 0.00005 0.00004 0.00018 0.00017 2.38287 2.39706 2.80871 2.60254 1.93059 2.72091 2.59464 1.93843 2.61515 1.92678 1.92511 2.27147 2.92543 2.93521 2.08935 2.93012 2.09242 2.09226 2.92173 2.09565 2.08789 2.92528 2.10168 2.09074 2.92588 2.09067 2.09686 2.09696 2.09145 2.61679 2.07108 2.84412 2.69785 2.11598 2.05585 2.11010 2.12475 2.09070 2.06771 2.13844 2.05856 2.08619 1.90805 1.94557 1.85473 1.93731 1.92031 1.89607 1.96598 1.91958 1.87644 1.93662 1.89652 1.86475 1.95804 1.87970 1.90425 1.91029 1.94219 1.86606 1.94189 1.93054 1.91024 1.90457 1.92832 1.84602 1.94474 1.91504 1.91187 1.92300 1.91023 1.85688 1.94245 1.90172 1.92279 1.90428 1.92634 1.86435 2.18203 2.12090 1.98024 2.17497 2.02637 2.08185 2.05858 2.10552 2.11909 2.13798 2.12755 2.01766 3.13672 3.14103 2.76708 -1.36771 0.69523 -0.42786 1.72054 -2.49970 -0.01269 3.13529 -3.09928 0.04870 0.02840 -3.11933 -3.10595 0.02951 -3.14120 0.00169 -0.00676 3.13613 -3.14078 0.00165 0.00004 -3.14071 1.22820 -0.94196 -2.96615 -0.92510 -3.09525 1.16373 -3.02440 1.08864 -0.93556 -1.20200 2.97792 0.95842 0.92961 -1.17365 3.09003 3.04323 0.93997 -1.07953 0.94525 -1.17466 3.08132 3.10600 0.98608 -1.04111 -1.13192 3.03135 1.00415 -0.95783 -3.09238 1.15843 1.12763 -1.00692 -3.03930 -3.09690 1.05173 -0.98065 -0.95671 1.14391 -3.09933 1.17829 -3.00428 -0.96434 -3.08230 -0.98168 1.05826 0.96716 -1.13195 3.10774 3.09711 0.99800 -1.04549 -1.15006 3.03402 0.99053 -3.13658 0.00282 0.00368 -3.14011 0.00121 -3.14121 -3.13817 0.00259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.006922 0.001732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.847784e-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 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 13 16 7 13 29 13 14 30 16 32 33 17 8 9 18 10 19 20 11 21 22 12 23 24 12 25 26 27 28 15 31 16 17 1.2609 1.2685 1.4862 1.3772 1.0216 1.4398 1.373 1.0258 1.3839 1.0196 1.0187 1.202 1.5481 1.5533 1.1057 1.5506 1.1072 1.1072 1.5461 1.109 1.1049 1.548 1.1122 1.1064 1.5483 1.1063 1.1096 1.1097 1.1067 1.3848 1.096 1.505 1.4276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 13 13 14 16 16 32 3 3 3 8 8 9 7 7 7 10 10 19 7 7 7 11 11 21 8 8 8 12 12 23 9 9 9 12 12 25 10 10 10 11 11 27 1 1 3 4 4 15 14 14 16 2 2 5 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 29 29 14 30 30 32 33 33 8 9 18 9 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 3 4 4 15 31 31 16 17 17 5 15 15 121.2325 117.7978 120.8932 121.7404 119.7898 118.4685 122.5226 117.9481 119.5293 109.3353 111.4735 106.2616 110.9994 110.0275 108.6291 112.6495 109.9858 107.5101 110.9564 108.6568 106.8437 112.1919 107.6922 109.108 109.4495 111.2785 106.9198 111.2671 110.6138 109.4464 109.1247 110.4845 105.7633 111.4208 109.7264 109.5454 110.1805 109.4484 106.3894 111.291 108.9644 110.1673 109.1031 110.375 106.8195 125.0206 121.5208 113.4575 124.616 116.1063 119.2777 117.9464 120.6387 121.4148 122.4976 121.8983 115.604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 6 17 15 3 -1 179.7417 -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 13 13 13 29 29 29 7 7 29 29 14 14 30 30 13 13 30 30 32 32 33 33 3 3 3 9 9 9 18 18 18 3 3 3 8 8 8 18 18 18 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 4 4 31 31 14 14 17 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 8 9 18 8 9 18 1 4 1 4 1 3 1 3 15 31 15 31 2 15 2 15 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 16 17 16 17 2 5 2 158.396 -78.5016 39.6833 -24.7584 98.344 -143.4711 -0.7391 179.6362 -177.4873 2.888 1.6461 -178.7145 -177.9266 1.7128 -179.9518 0.1118 -0.3737 179.69 -179.9623 0.0848 0.0004 -179.9524 70.4022 -53.9404 -169.9201 -52.9813 -177.3238 66.6965 -173.2534 62.404 -53.5757 -68.8941 170.6023 54.893 53.2534 -67.2501 177.0406 174.3522 53.8486 -61.8607 54.1445 -67.3234 176.5336 177.9514 56.4835 -59.6595 -64.8671 173.6649 57.522 -54.8885 -177.1885 66.3639 64.5921 -57.7079 -174.1555 -177.4546 60.2455 -56.2022 -54.816 65.5363 -177.5815 67.5166 -172.1311 -55.2489 -176.6036 -56.2513 60.6309 55.425 -64.8455 178.071 177.4628 57.1924 -59.8911 -65.884 173.8456 56.7621 -179.7172 0.1644 0.2173 -179.9011 0.0662 -179.9806 -179.8144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1432999999999 AuxInfo=1/0/N:12,10,11,8,9,17,14,15,7,16,13,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,7.3,8.3,10.3,11.3,12.1,16.1,17.1/rA:33O1O1NNNN1CCCCCCC3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s10s11;s1s3s4;s4;s14;s2s5s15;s6s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.813565 0.000000 2.312779 6.347379 0.000000 2.316314 4.159427 2.389872 0.000000 6.345671 2.262263 7.280841 4.892162 0.000000 5.933624 4.739128 5.618162 3.660848 3.582928 0.000000 2.860095 7.480804 1.497668 3.792207 8.635763 7.115608 0.000000 3.935211 8.409405 2.482716 4.687496 9.477567 7.759306 1.540884 0.000000 3.934275 8.408493 2.482780 4.686865 9.476632 7.758930 1.540887 2.555113 0.000000 5.097980 9.278657 3.122244 5.278898 10.049445 7.818828 2.565007 1.532984 2.970956 0.000000 5.097249 9.277817 3.122277 5.278321 10.048549 7.818433 2.565002 2.970954 1.532983 2.534736 0.000000 5.763781 10.055328 3.716638 5.980981 10.810738 8.461732 2.983181 2.535063 2.535055 1.533934 1.533932 0.000000 1.216347 5.020494 1.384491 1.455159 6.152653 5.089846 2.499725 3.541426 3.540776 4.412556 4.412021 5.086498 0.000000 2.763450 2.771465 3.673603 1.388730 3.692970 3.509074 4.959395 5.880596 5.879808 6.600204 6.599487 7.338287 2.464508 0.000000 4.134321 2.380129 4.817050 2.427180 2.468929 2.573671 6.197277 7.051357 7.050613 7.612334 7.611628 8.351717 3.744385 1.370871 0.000000 4.989085 1.223674 6.104313 3.751185 1.390882 3.566130 7.393496 8.278069 8.277192 8.965745 8.964919 9.731161 4.894452 2.438749 1.489266 0.000000 5.045988 3.638528 5.121472 2.900948 2.850740 1.158842 6.601186 7.344775 7.344231 7.626775 7.626231 8.321554 4.355129 2.447976 1.414870 2.516308 0.000000 2.377543 7.187021 2.129467 3.983924 8.602834 7.548860 1.127372 2.185298 2.185297 3.519397 3.519392 3.959948 2.538670 4.921119 6.252546 7.284723 6.882927 0.000000 3.769075 7.959703 2.666987 4.462803 9.030592 7.471514 2.184343 1.107533 3.509486 2.177235 3.967586 3.493996 3.429058 5.544680 6.679440 7.846229 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13243 0.85927 0.97133 0.83280 1.29156 1.05841 1.06918 0.43198 0.21885 0.36693 1.13242 0.85928 0.96898 0.83690 1.30751 1.05800 1.05031 0.45634 0.21685 0.36076 1.15913 0.83119 0.81883 0.72187 0.94867 0.99386 1.17346 0.14476 0.17176 0.47041 1.15915 0.83115 0.82576 0.73167 0.96307 1.00260 1.14840 0.14478 0.19402 0.44717 1.15910 0.83130 0.82544 0.72502 0.96930 1.01219 1.17153 0.20935 0.22869 0.51772 1.16032 0.82969 0.94203 0.74436 0.80261 1.06821 0.88004 0.19981 0.15898 0.22126 1.17439 0.81411 0.72899 0.61029 0.77396 0.90664 0.89495 0.01782 0.11995 0.03077 1.17428 0.81422 0.72324 0.63009 0.90767 0.88520 0.87573 0.16226 0.12014 0.11428 1.17428 0.81422 0.72322 0.63013 0.90535 0.87617 0.88709 0.15699 0.08777 0.15208 1.17427 0.81427 0.72288 0.61408 0.89452 0.87551 0.89685 0.17700 0.10744 0.14936 1.17427 0.81427 0.72287 0.61410 0.89625 0.88040 0.89022 0.18255 0.12703 0.12417 1.17428 0.81428 0.72299 0.61620 0.88773 0.91525 0.86269 0.14799 0.17912 0.05975 1.17443 0.81439 0.79338 0.11066 0.85704 0.86003 0.79911 0.07992 0.06898 0.14120 1.17448 0.81404 0.76799 0.53381 0.85002 0.96528 0.73689 -0.02310 0.13967 0.16693 1.17413 0.81411 0.74036 0.39079 0.92039 0.85919 0.91048 -0.08611 -0.08318 0.22844 1.17449 0.81402 0.79382 0.20038 0.88389 0.86274 0.76398 0.11091 0.07598 0.15012 1.17453 0.81355 0.78125 0.31927 0.80075 0.95446 0.82250 0.28292 0.15349 0.20350 0.50279 0.23528 0.51263 0.26434 0.51216 0.28167 0.51214 0.28161 0.51263 0.26430 0.51685 0.29315 0.51414 0.26809 0.51414 0.26809 0.51685 0.29315 0.51374 0.28392 0.51550 0.27678 0.49784 0.20463 0.49217 0.17640 0.48617 0.19177 0.49838 0.16603 0.49273 0.17207 -4.6319 2.7476 0.9842 5.4747 -81.0442 -118.5800 -103.2681 4.1151 0.9270 -5.6437 19.9199 -17.6159 -2.3040 4.1151 0.9270 -5.6437 106.6317 -28.2922 -3.6854 -45.8978 28.0737 7.4690 -4.2892 -6.6005 -3.0358 -15.9087 -6421.7160 -1081.4056 -465.0520 292.9842 141.3389 -55.3077 -130.9664 80.4985 -90.1741 -1622.7997 -1418.6350 -247.6789 -81.3536 11.6488 -2.6698 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 0 220.1432999999999 AuxInfo=1/0/N:12,10,11,8,9,17,14,15,7,16,13,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,7.3,8.3,10.3,11.3,12.1,16.1,17.1/rA:33O1O1NNNN1CCCCCCC3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s10s11;s1s3s4;s4;s14;s2s5s15;s6s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.892348 0.000000 2.340925 6.371327 0.000000 2.358266 4.199143 2.355555 0.000000 6.413385 2.326009 7.240120 4.884698 0.000000 6.006250 4.859748 5.549301 3.679706 3.617397 0.000000 2.881392 7.528586 1.486244 3.757756 8.613662 7.031737 0.000000 4.330547 8.790569 2.475697 4.786873 9.651094 7.604136 1.548084 0.000000 3.366604 7.955596 2.512329 4.479718 9.154057 7.752015 1.553283 2.555910 0.000000 5.255083 9.396825 3.102185 5.253127 10.007112 7.579499 2.578686 1.550575 2.991944 0.000000 4.481896 8.607741 3.118650 4.961121 9.515424 7.715255 2.572427 2.984898 1.546125 2.556177 0.000000 5.530427 9.742803 3.709063 5.796986 10.482130 8.266591 3.007008 2.557675 2.556632 1.547969 1.548319 0.000000 1.260934 5.061026 1.377241 1.439831 6.149587 5.083700 2.495679 3.752260 3.234926 4.467696 4.029618 4.919526 0.000000 2.823078 2.828053 3.640832 1.373030 3.698757 3.539915 4.942072 6.084330 5.538634 6.608634 6.096360 7.069287 2.457303 0.000000 4.207631 2.427275 4.796660 2.441908 2.445485 2.629622 6.186874 7.209345 6.792857 7.591606 7.183769 8.099319 3.754816 1.384753 0.000000 5.077003 1.268456 6.108235 3.779730 1.383879 3.649610 7.416580 8.544786 7.935006 9.007398 8.417819 9.442900 4.925300 2.477111 1.505034 0.000000 5.097346 3.713663 5.054467 2.893962 2.847356 1.201997 6.531509 7.312719 7.213840 7.474005 7.364099 8.088001 4.333666 2.443489 1.427632 2.557953 0.000000 2.597215 7.401105 2.086080 3.999343 8.695472 7.466213 1.105663 2.188937 2.175407 3.528336 3.512109 3.983705 2.624783 5.014580 6.329166 7.434899 6.847908 0.000000 4.536065 8.725738 2.679787 4.739134 9.470062 7.326714 2.189576 1.107235 3.516564 2.204165 3.994538 3.524448 3.870624 6.022823 7.067381 8.417547 7.092151 2.544460 0.000000 4.924832 9.600391 3.410281 5.735979 10.604818 8.688015 2.157269 1.107180 2.819454 2.174515 3.383179 2.824582 4.573103 6.979868 8.167658 9.449877 8.354886 2.449171 1.778274 0.000000 4.072370 8.814767 3.440714 5.474636 10.138959 8.823538 2.165511 2.828851 1.108958 3.397375 2.182228 2.834119 4.145691 6.493564 7.790265 8.883046 8.266562 2.437457 3.832985 2.640182 0.000000 2.797282 7.217419 2.718245 4.177340 8.572189 7.569738 2.181058 3.505993 1.104872 3.995879 2.202524 3.523553 2.949659 5.028503 6.308224 7.314022 6.900467 2.510074 4.345152 3.818123 1.778683 0.000000 5.160512 8.852441 2.855778 4.674610 9.247257 6.614103 2.901885 2.203513 3.435390 1.112164 2.854700 2.182015 4.172005 6.036897 6.880888 8.340611 6.611714 3.918294 2.535939 3.102846 4.105735 4.265358 0.000000 6.262003 10.375446 4.088299 6.197285 10.895292 8.281495 3.525717 2.184176 3.990137 1.106376 3.518131 2.195213 5.465308 7.566104 8.497476 9.940197 8.280838 4.350175 2.535075 2.486054 4.213680 5.037831 1.769046 0.000000 5.142382 9.135477 4.112779 5.773270 10.115096 8.488255 3.525073 3.988312 2.183841 3.515879 1.106328 2.191601 4.853829 6.794413 7.869109 9.016158 8.108490 4.337606 5.040124 4.207272 2.500604 2.542638 3.858531 4.360180 0.000000 4.292067 7.937568 2.844783 4.298945 8.663261 6.763642 2.868139 3.404972 2.183957 2.844553 1.109616 2.184630 3.640807 5.413499 6.380697 7.641756 6.462575 3.874676 4.240206 4.072668 3.096927 2.515999 2.694147 3.857576 1.774254 0.000000 6.050908 10.516795 4.427157 6.638418 11.399030 9.298415 3.405667 2.835347 2.831852 2.178072 2.180183 1.109658 5.611359 7.889967 8.996730 10.304111 9.070496 4.188523 3.846163 2.650909 2.657900 3.845667 3.091350 2.497502 2.501264 3.094901 0.000000 6.384442 10.304546 4.490081 6.374559 10.867459 8.453359 4.016083 3.518060 3.517745 2.191434 2.194400 1.106743 5.676317 7.636260 8.549587 9.915800 8.398734 5.039557 4.368759 3.833854 3.843319 4.369922 2.490166 2.542535 2.536621 2.507075 1.779591 0.000000 3.245995 6.708286 1.021628 2.515058 7.253959 5.075563 2.160753 2.584536 3.113307 2.779399 3.264517 3.582745 2.094125 3.886999 4.830336 6.255771 4.791968 2.940799 2.649238 3.661898 4.068404 3.469408 2.202004 3.687599 4.312483 2.794010 4.454636 4.178746 0.000000 3.265824 4.808019 2.525618 1.025774 5.035755 3.043866 4.011773 4.762015 4.804935 4.998319 5.025816 5.664955 2.143098 2.068851 2.659302 4.143967 2.561510 4.441922 4.629321 5.803358 5.841550 4.686136 4.245727 5.860743 5.899489 4.257627 6.596380 6.116043 2.252886 0.000000 2.460262 2.473361 3.975669 2.100171 4.021297 4.580304 5.062535 6.363147 5.544704 7.047935 6.305648 7.401275 2.623785 1.095975 2.145483 2.652498 3.432871 4.946058 6.372526 7.142530 6.398215 4.882032 6.620022 8.044619 6.917854 5.749711 8.120502 8.059015 4.459793 3.008680 0.000000 6.816574 3.248652 7.323644 5.002378 1.019601 2.942712 8.758220 9.673466 9.348394 9.911600 9.581450 10.445595 6.370434 4.004570 2.629941 2.114689 2.476390 8.937012 9.449390 10.677790 10.374451 8.858284 9.071720 10.745166 10.219377 8.672202 11.412257 10.753818 7.194443 4.943074 4.556448 0.000000 7.126938 2.548487 8.136582 5.787553 1.018710 4.595807 9.472292 10.562334 9.971982 10.961526 10.380723 11.401224 6.985959 4.530659 3.376896 2.067446 3.865716 9.496272 10.390964 11.489611 10.930319 9.328910 10.226064 11.866155 10.938505 9.545988 12.298630 11.801777 8.206384 6.010517 4.678236 1.761027 0.000000 1.0446365 0.1702750 0.1570351 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= 196 196 196 196 196 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 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= 9045 NPrTT= 46158 LenC2= 7702 LenP2D= 24975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.64D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -796.800772344326 -796.157716162990 0.643056181336 -796.781666021965 -0.623949858975 -797.140079782567 -0.358413760602 -797.100173575981 0.039906206586 -797.216512186245 -0.116338610264 -797.224159697355 -0.007647511109 -797.225104167776 -0.000944470422 -797.225379981259 -0.000275813483 -797.225407062829 -0.000027081570 -797.225409579846 -0.000002517017 -797.225332406046 0.000077173800 -797.225332357832 0.000000048213 -797.225332623074 -0.000000265242 -797.225332697164 -0.000000074090 -797.225332715711 -0.000000018547 -797.225332716132 -0.000000000421 -797.225332716297 -0.000000000164 -797.225332716297 0.000000000000 -797.225332716323 -0.000000000026 -797.225332716 20 7.939154676410e+02 -4.135564030693e+03 1.406320068130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82234056e+00 1.08098506e+00 3.87230812e-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 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 1 1 0.004190694 -0.059787771 -0.019384801 -0.003021290 -0.063718675 -0.020474435 -0.000852214 -0.012723627 -0.004117460 0.000048826 -0.009983498 -0.003229571 -0.006865048 0.003436245 0.001256601 -0.000068619 0.088403511 0.028520574 0.009686943 -0.007575663 -0.002463402 -0.001646669 -0.009308822 0.004886092 -0.001880511 -0.004731344 -0.009232448 -0.004497079 0.000327631 0.006822322 -0.004472454 0.004314432 -0.005354970 -0.005600947 0.006747080 0.002434106 -0.000142672 0.058087052 0.018728467 -0.020383645 -0.004543398 -0.001020885 0.010849215 0.000653167 -0.000029637 0.016047507 0.043924263 0.013825962 -0.003916052 -0.078201056 -0.025148763 0.002266934 0.014804674 0.004713581 0.001276619 -0.000319794 -0.002048038 -0.001118782 0.001341512 -0.001184193 -0.001130978 0.000316770 0.001684254 0.001327089 -0.001407118 0.001433754 0.002269631 0.002549201 -0.000001077 0.000876368 -0.000062549 0.000029177 0.000869046 0.000008733 -0.000096179 0.002127216 0.001925238 0.001392766 0.000220322 -0.002020638 -0.000715809 -0.000232972 0.000805375 0.000263074 0.003175858 0.005089546 0.001537457 0.000404577 0.002230039 0.000726384 -0.000964687 0.013110181 0.004236870 -0.003361219 0.014501836 0.004756685 0.004518994 -0.008192534 -0.002746460 0.088403511 0.018069728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -797.239430944982 -797.239491568660 -0.000060623678 -797.239491089746 0.000000478914 -797.239491813417 -0.000000723671 -797.239491900865 -0.000000087448 -797.239491906832 -0.000000005967 -797.239491907465 -0.000000000633 -797.239491907579 -0.000000000113 -797.239491907591 -0.000000000013 -797.239491907580 0.000000000011 -797.239491908 10 7.933260237325e+02 -4.135964899973e+03 1.406838757883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 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 -18.754316 -18.735243 -14.074918 -14.048680 -14.027937 -14.026329 -10.052311 -10.017025 -9.982663 -9.962842 -9.954905 -9.950877 -9.914134 -9.912496 -9.904082 -9.902045 -9.901178 -0.987328 -0.949625 -0.896871 -0.869657 -0.849466 -0.831881 -0.764775 -0.741844 -0.688454 -0.684779 -0.631601 -0.587507 -0.569615 -0.568531 -0.558745 -0.539620 -0.523708 -0.509864 -0.496920 -0.446946 -0.437551 -0.424462 -0.421124 -0.411488 -0.404898 -0.400441 -0.381192 -0.371900 -0.356538 -0.352782 -0.349825 -0.347319 -0.344334 -0.333971 -0.319224 -0.318255 -0.315303 -0.308262 -0.291993 -0.281302 -0.276385 -0.241080 -0.235545 -0.232702 -0.217285 -0.211843 -0.092922 -0.038093 -0.023748 -0.010331 0.011738 0.046200 0.065124 0.077611 0.084488 0.090827 0.093042 0.095493 0.099870 0.106399 0.111487 0.116210 0.136268 0.140182 0.154048 0.157343 0.167739 0.168309 0.171195 0.178716 0.186058 0.192373 0.195366 0.198756 0.202007 0.208336 0.218186 0.221324 0.233302 0.235148 0.244898 0.263765 0.271019 0.277697 0.283471 0.290292 0.303675 0.307620 0.319485 0.322301 0.324225 0.336676 0.341564 0.342150 0.349386 0.355008 0.358149 0.370906 0.380114 0.392677 0.405857 0.411287 0.416783 0.429493 0.443510 0.447294 0.455465 0.464367 0.473363 0.479581 0.491893 0.504139 0.504739 0.510013 0.514766 0.545927 0.553334 0.561163 0.599299 0.605322 0.611497 0.651788 0.658618 0.662917 0.701207 0.710930 0.757351 0.763902 0.781874 0.785829 0.788650 0.802617 0.822223 0.826194 0.844825 0.857175 0.861034 0.902722 0.934403 0.950093 0.952967 0.970163 0.990286 1.011721 1.023312 1.039025 1.054763 1.068609 1.087043 1.095921 1.096941 1.106442 1.118930 1.142005 1.162671 1.175104 1.204027 1.209158 1.270362 1.290656 1.313366 1.356875 1.360295 1.412498 1.467516 1.505427 1.678312 1.694242 22.301545 22.384566 22.455253 22.526905 22.578853 22.590856 22.614147 22.642142 22.654411 22.667154 22.687226 31.434197 31.459507 31.480078 31.492875 41.536868 41.555930 29.117558 29.117764 22.044569 22.045345 22.048180 22.045843 15.959267 15.958361 15.955401 15.947774 15.959892 15.954177 15.957400 15.958471 15.958552 15.958469 15.957304 2.327726 2.468931 2.208949 1.964620 2.193318 2.161973 1.424952 1.716746 1.513516 1.402737 1.706576 1.570595 1.448431 1.539663 1.509573 1.639027 1.493430 1.358272 1.465580 0.989829 1.400807 1.355696 1.434809 1.396526 1.170231 1.093062 1.266253 2.241869 1.292181 2.355025 1.277290 1.162076 1.283664 1.453476 1.200207 1.508841 1.956202 1.517586 1.114902 1.401710 1.347225 2.291964 2.002587 1.965549 1.759947 2.364554 1.753169 1.889380 2.070720 2.313683 1.300713 1.335867 1.375125 1.395226 1.292447 2.035049 1.382106 1.148433 1.250746 1.328608 1.312634 1.577977 1.449794 1.610147 1.458026 1.519841 1.344529 1.550853 1.494669 1.526518 1.258415 1.481846 1.650737 1.188513 1.265030 1.806938 1.309171 1.417995 1.766589 1.293787 1.411283 1.324824 1.387509 1.383108 1.410318 1.552435 1.550083 1.474779 1.428042 1.416220 1.489188 1.539894 1.442193 2.349166 1.868601 1.623941 1.772954 2.092805 2.467335 1.716355 1.883677 2.156936 2.899780 2.833204 2.135685 2.250441 2.062445 1.943479 2.459683 2.181693 2.696955 2.151359 2.418177 2.912504 2.325740 2.156464 2.156231 2.005128 2.130602 2.196520 2.044313 1.856324 1.650846 2.024606 2.202282 2.187805 2.393732 2.408085 2.552304 2.555464 2.627459 2.895999 2.757436 3.379503 3.501274 2.957152 2.998960 2.783169 3.009431 3.138181 2.946539 3.023904 2.871642 3.129378 3.017146 3.003530 2.877630 3.151824 2.810415 2.604414 2.729223 2.619037 2.684961 2.764777 2.787950 2.817931 2.809043 2.927475 2.790266 2.737585 3.432223 3.225416 3.802747 2.884644 3.473081 3.764518 5.122990 5.099106 57.410550 57.396892 57.421369 57.395003 57.412792 57.412678 57.409764 57.368789 57.381654 57.385266 57.394598 80.072783 80.073775 80.058996 80.073433 105.845657 105.844974 7.933260237325D+02 PT5878.900S Thu Jan 4 22:44:54 2018 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 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 H H -0.232743 -0.247344 -0.433933 -0.447751 -0.649650 -0.007323 -0.071884 -0.407106 -0.407286 -0.426181 -0.426118 -0.380276 0.300866 -0.126015 0.131395 0.169671 -0.306203 0.261937 0.223027 0.206177 0.206246 0.223074 0.189997 0.217770 0.217775 0.190000 0.202341 0.207712 0.297536 0.331430 0.322061 0.335591 0.335207 0.00000 -14.02633 -10.05231 -10.01702 -9.98266 -9.96284 -9.95490 -9.95088 -9.91413 -9.91250 -9.90408 -9.90204 -9.90118 -0.98733 -0.94963 -0.89687 -0.86966 -0.84947 -0.83188 -0.76478 -0.74184 -0.68845 -0.68478 -0.63160 -0.58751 -0.56962 -0.56853 -0.55874 -0.53962 -0.52371 -0.50986 -0.49692 -0.44695 -0.43755 -0.42446 -0.42112 -0.41149 -0.40490 -0.40044 -0.38119 -0.37190 -0.35654 -0.35278 -0.34983 -0.34732 -0.34433 -0.33397 -0.31922 -0.31825 -0.31530 -0.30826 -0.29199 -0.28130 -0.27639 -0.24108 -0.23555 -0.23270 -0.21729 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13252 0.85918 0.97409 0.85609 1.29209 1.04441 1.04560 0.44324 0.30508 0.30974 1.13252 0.85920 0.97320 0.85719 1.29522 1.04195 1.03992 0.46476 0.30880 0.30104 1.15913 0.83116 0.82028 0.72436 0.96214 1.07012 1.08436 0.14950 0.31518 0.31652 1.15913 0.83115 0.82719 0.71987 0.97739 1.07445 1.07322 0.14196 0.31639 0.30682 1.15912 0.83130 0.82497 0.73254 0.97757 1.08180 1.08344 0.21672 0.36400 0.36646 1.16043 0.82964 0.94942 0.77015 0.79264 0.95484 0.95816 0.21551 0.20304 0.20161 1.17439 0.81412 0.73213 0.59253 0.76378 0.92331 0.89081 0.01113 0.12080 0.01050 1.17428 0.81421 0.72080 0.65523 0.90109 0.87692 0.88555 0.17534 0.10623 0.15270 1.17429 0.81422 0.72337 0.63710 0.91523 0.86774 0.87758 0.19766 0.07843 0.13830 1.17430 0.81427 0.72261 0.62352 0.89903 0.86160 0.89129 0.19508 0.09132 0.13740 1.17429 0.81428 0.72233 0.62595 0.89221 0.87060 0.89342 0.15658 0.11098 0.14046 1.17430 0.81428 0.72296 0.62324 0.88600 0.91562 0.85174 0.15086 0.18382 0.05489 1.17446 0.81440 0.79285 0.11819 0.84822 0.82464 0.82721 0.09276 0.10322 0.09862 1.17445 0.81405 0.77024 0.51125 0.85291 0.86178 0.84875 -0.02061 0.15360 0.16087 1.17418 0.81414 0.73942 0.41383 0.91361 0.87775 0.87553 -0.07052 0.06219 0.05829 1.17455 0.81406 0.79209 0.22151 0.87026 0.79983 0.81062 0.12077 0.10491 0.11479 1.17460 0.81361 0.78330 0.36917 0.78459 0.87255 0.87465 0.28905 0.17682 0.17436 0.51430 0.22421 0.51331 0.26603 0.51206 0.27747 0.51252 0.28691 0.51250 0.23907 0.51579 0.30673 0.51415 0.26957 0.51440 0.27424 0.51360 0.28778 0.51306 0.28955 0.51494 0.27773 0.49590 0.20641 0.49052 0.17441 0.49570 0.17565 0.48885 0.16666 0.48753 0.17361 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 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 H H -0.262034 -0.273804 -0.432747 -0.427560 -0.637913 -0.035430 -0.033500 -0.462360 -0.423911 -0.410420 -0.401112 -0.377702 0.305423 -0.127286 0.141582 0.176616 -0.312700 0.261495 0.220662 0.210470 0.200565 0.248430 0.177481 0.216282 0.211359 0.198612 0.197386 0.207334 0.297691 0.335077 0.328656 0.344490 0.338869 0.00000 -1.68202643e+00 8.94183378e-01 1.04335736e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2753 2.2728 2.6519 5.5205 -80.4088 -112.3705 -110.9373 5.0901 -0.0618 -10.2463 20.8301 -11.1317 -9.6984 5.0901 -0.0618 -10.2463 113.7445 -19.2468 -2.8767 -16.4068 30.3995 15.2810 -28.8915 -6.9546 -3.7866 -27.6704 -6134.7150 -799.0586 -780.2971 262.5956 176.2513 -92.4497 -197.3084 136.4390 -192.7430 -1441.9508 -1496.8091 -297.4932 -146.8535 21.2470 -40.4295 0 -797.2394919 4.574E-9 1.522E-5 15.4866523,-8.2761152,-7.2105371,3.7843285,-0.0459722,-7.6178786 C01[X(C11H16N4O2)] -1.6820264 0.8941834 1.0433574 @ 0.000001511 -0.000047754 -0.000015298 0.000002136 -0.000028455 -0.000008689 0.000034145 0.000034989 -0.000030328 -0.000001289 -0.000005916 -0.000007768 -0.000008273 -0.000003011 0.000002450 -0.000009562 0.000011572 -0.000004480 -0.000017592 -0.000015218 -0.000019084 -0.000019503 0.000030890 -0.000004313 0.000000365 -0.000009508 0.000024457 0.000010502 -0.000001271 0.000010760 0.000001748 0.000004394 0.000012769 0.000011342 -0.000002465 -0.000025644 -0.000019365 0.000063589 0.000031547 0.000013320 -0.000016778 0.000015163 -0.000001896 -0.000013252 -0.000019423 -0.000011651 0.000013535 0.000019078 0.000016968 0.000001546 0.000001055 -0.000003042 0.000019177 0.000020693 0.000007490 0.000000395 0.000006529 -0.000002042 0.000004090 0.000005500 -0.000005614 -0.000004465 -0.000009652 0.000004782 -0.000010907 0.000002802 0.000007026 0.000003681 -0.000010223 -0.000003213 0.000011539 -0.000005402 -0.000002517 -0.000009834 -0.000010458 0.000004801 -0.000005526 -0.000005582 -0.000002472 0.000003185 0.000004293 0.000003079 0.000008981 -0.000013921 -0.000009462 -0.000021592 0.000029298 -0.000002336 0.000001193 -0.000000451 -0.000010606 -0.000002253 0.000005848 0.000004997 -0.000003002 0.000002483 0.000006223 -0.000011552 -0.000004011 220.1432999999999 AuxInfo=1/0/N:12,10,11,8,9,17,14,15,7,16,13,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,7.3,8.3,10.3,11.3,12.1,16.1,17.1/rA:33O1O1NNNN1CCCCCCC3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s10s11;s1s3s4;s4;s14;s2s5s15;s6s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000230008 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1432999999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,17,14,15,7,16,13,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,7.3,8.3,10.3,11.3,12.1,16.1,17.1/rA:33O1O1NNNN1CCCCCCC3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s10s11;s1s3s4;s4;s14;s2s5s15;s6s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24454.inp" -scrdir="/scratch/" chk=000230008-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230008 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 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 1 1 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 1.0078250 1.0078250 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 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| 0.000314 0.000080 0.094044 0.029999 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.381730e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.5606251725 202 472 202 63 63 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 0 220.1432999999999 AuxInfo=1/0/N:12,10,11,8,9,17,14,15,7,16,13,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,7.3,8.3,10.3,11.3,12.1,16.1,17.1/rA:33O1O1NNNN1CCCCCCC3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s10s11;s1s3s4;s4;s14;s2s5s15;s6s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.892348 0.000000 2.340925 6.371327 0.000000 2.358265 4.199143 2.355555 0.000000 6.413385 2.326009 7.240120 4.884698 0.000000 6.006250 4.859748 5.549301 3.679706 3.617398 0.000000 2.881392 7.528586 1.486244 3.757756 8.613662 7.031738 0.000000 4.330547 8.790569 2.475698 4.786873 9.651095 7.604137 1.548085 0.000000 3.366604 7.955597 2.512329 4.479719 9.154058 7.752015 1.553283 2.555910 0.000000 5.255083 9.396825 3.102184 5.253128 10.007112 7.579500 2.578686 1.550575 2.991944 0.000000 4.481896 8.607741 3.118649 4.961120 9.515424 7.715255 2.572427 2.984898 1.546124 2.556176 0.000000 5.530427 9.742804 3.709063 5.796986 10.482130 8.266592 3.007009 2.557675 2.556631 1.547968 1.548319 0.000000 1.260933 5.061026 1.377241 1.439831 6.149587 5.083700 2.495679 3.752260 3.234927 4.467697 4.029618 4.919526 0.000000 2.823077 2.828052 3.640833 1.373031 3.698758 3.539915 4.942073 6.084330 5.538635 6.608635 6.096360 7.069287 2.457303 0.000000 4.207631 2.427275 4.796659 2.441908 2.445486 2.629623 6.186874 7.209345 6.792857 7.591606 7.183768 8.099319 3.754815 1.384753 0.000000 5.077003 1.268456 6.108235 3.779730 1.383880 3.649610 7.416580 8.544786 7.935006 9.007398 8.417818 9.442900 4.925299 2.477110 1.505033 0.000000 5.097346 3.713663 5.054466 2.893962 2.847356 1.201997 6.531509 7.312719 7.213840 7.474005 7.364098 8.088001 4.333665 2.443489 1.427633 2.557953 0.000000 2.597216 7.401106 2.086081 3.999343 8.695473 7.466214 1.105663 2.188937 2.175408 3.528335 3.512109 3.983705 2.624784 5.014581 6.329167 7.434899 6.847909 0.000000 4.536065 8.725739 2.679787 4.739134 9.470063 7.326714 2.189576 1.107235 3.516564 2.204165 3.994538 3.524447 3.870625 6.022824 7.067381 8.417546 7.092150 2.544460 0.000000 4.924832 9.600391 3.410282 5.735979 10.604818 8.688016 2.157269 1.107180 2.819454 2.174515 3.383179 2.824582 4.573103 6.979868 8.167658 9.449877 8.354886 2.449171 1.778274 0.000000 4.072370 8.814767 3.440714 5.474636 10.138959 8.823538 2.165511 2.828851 1.108958 3.397374 2.182229 2.834119 4.145691 6.493564 7.790264 8.883046 8.266562 2.437457 3.832985 2.640182 0.000000 2.797283 7.217419 2.718246 4.177340 8.572190 7.569739 2.181059 3.505994 1.104873 3.995879 2.202524 3.523553 2.949659 5.028503 6.308224 7.314022 6.900468 2.510075 4.345152 3.818124 1.778683 0.000000 5.160512 8.852441 2.855777 4.674610 9.247258 6.614104 2.901885 2.203512 3.435390 1.112163 2.854700 2.182014 4.172006 6.036897 6.880888 8.340611 6.611714 3.918294 2.535938 3.102846 4.105735 4.265358 0.000000 6.262002 10.375446 4.088299 6.197285 10.895292 8.281495 3.525717 2.184176 3.990137 1.106376 3.518131 2.195213 5.465308 7.566104 8.497476 9.940196 8.280838 4.350174 2.535075 2.486054 4.213680 5.037831 1.769046 0.000000 5.142383 9.135478 4.112779 5.773270 10.115096 8.488255 3.525073 3.988312 2.183842 3.515879 1.106329 2.191600 4.853829 6.794413 7.869109 9.016158 8.108490 4.337606 5.040124 4.207273 2.500605 2.542639 3.858531 4.360179 0.000000 4.292066 7.937568 2.844782 4.298945 8.663261 6.763642 2.868139 3.404972 2.183957 2.844553 1.109616 2.184630 3.640807 5.413499 6.380696 7.641756 6.462574 3.874676 4.240205 4.072668 3.096927 2.515999 2.694146 3.857576 1.774254 0.000000 6.050909 10.516795 4.427158 6.638418 11.399030 9.298415 3.405668 2.835347 2.831853 2.178072 2.180183 1.109658 5.611359 7.889968 8.996730 10.304111 9.070496 4.188524 3.846163 2.650909 2.657901 3.845667 3.091350 2.497502 2.501264 3.094901 0.000000 6.384443 10.304546 4.490082 6.374559 10.867459 8.453360 4.016084 3.518061 3.517745 2.191434 2.194400 1.106744 5.676318 7.636261 8.549587 9.915800 8.398734 5.039557 4.368759 3.833855 3.843320 4.369922 2.490166 2.542535 2.536621 2.507075 1.779591 0.000000 3.245995 6.708287 1.021627 2.515059 7.253960 5.075564 2.160752 2.584536 3.113306 2.779399 3.264516 3.582745 2.094126 3.887000 4.830336 6.255771 4.791968 2.940799 2.649238 3.661897 4.068403 3.469408 2.202004 3.687599 4.312483 2.794009 4.454636 4.178746 0.000000 3.265823 4.808019 2.525617 1.025774 5.035756 3.043867 4.011772 4.762015 4.804934 4.998319 5.025815 5.664954 2.143099 2.068851 2.659303 4.143967 2.561510 4.441922 4.629321 5.803358 5.841550 4.686136 4.245727 5.860742 5.899489 4.257626 6.596379 6.116043 2.252886 0.000000 2.460261 2.473361 3.975669 2.100170 4.021298 4.580305 5.062535 6.363147 5.544704 7.047935 6.305647 7.401275 2.623784 1.095974 2.145483 2.652498 3.432871 4.946058 6.372526 7.142530 6.398215 4.882032 6.620022 8.044619 6.917854 5.749711 8.120503 8.059016 4.459793 3.008680 0.000000 6.816573 3.248652 7.323644 5.002377 1.019600 2.942712 8.758219 9.673466 9.348393 9.911599 9.581449 10.445595 6.370434 4.004569 2.629941 2.114689 2.476390 8.937012 9.449390 10.677789 10.374450 8.858284 9.071720 10.745165 10.219377 8.672202 11.412257 10.753817 7.194443 4.943074 4.556447 0.000000 7.126938 2.548487 8.136581 5.787553 1.018710 4.595807 9.472292 10.562335 9.971982 10.961526 10.380722 11.401224 6.985959 4.530658 3.376896 2.067446 3.865716 9.496272 10.390965 11.489611 10.930319 9.328910 10.226065 11.866155 10.938505 9.545988 12.298630 11.801778 8.206385 6.010517 4.678236 1.761027 0.000000 C11H16N4O2 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 0 220.1432999999999 AuxInfo=1/0/N:12,10,11,8,9,17,14,15,7,16,13,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,7.3,8.3,10.3,11.3,12.1,16.1,17.1/rA:33O1O1NNNN1CCCCCCC3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s9;s10s11;s1s3s4;s4;s14;s2s5s15;s6s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0446365 0.1702750 0.1570351 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= 9045 NPrTT= 46158 LenC2= 7702 LenP2D= 24975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.64D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -796.818199235708 -796.049384329894 0.768814905815 -796.749907724928 -0.700523395034 -797.011007554565 -0.261099829637 -797.130498212354 -0.119490657789 -797.224750780825 -0.094252568470 -797.234832829017 -0.010082048193 -797.238252674171 -0.003419845154 -797.239145296496 -0.000892622324 -797.239235507523 -0.000090211028 -797.239256767934 -0.000021260411 -797.239258953112 -0.000002185178 -797.239487278657 -0.000228325546 -797.239487665760 -0.000000387103 -797.239487482664 0.000000183096 -797.239487759139 -0.000000276475 -797.239487775278 -0.000000016139 -797.239487775942 -0.000000000664 -797.239487776640 -0.000000000698 -797.239487776634 0.000000000006 -797.239487776651 -0.000000000017 -797.239487777 21 7.933259386338e+02 -4.135965003305e+03 1.406838951722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389181. 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= 20503 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= 8.76D-15 1.00D-09 XBig12= 3.98D+02 1.48D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 2.62D+02 3.79D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 1.50D+00 1.05D-01. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 9.24D-04 3.25D-03. 65 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 1.21D-07 5.97D-05. 9 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 1.46D-11 4.11D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 1.92D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 472 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.008 -9.655 161.471 -8.658 -0.403 96.901 343.524 -33.865 368.082 -21.885 1.428 146.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1869.800S Thu Jan 4 22:52:58 2018 -18.75430 -18.73524 -14.07492 -14.04868 -14.02794 -14.02633 -10.05230 -10.01702 -9.98266 -9.96284 -9.95491 -9.95088 -9.91413 -9.91249 -9.90409 -9.90205 -9.90119 -0.98732 -0.94962 -0.89687 -0.86965 -0.84947 -0.83188 -0.76477 -0.74184 -0.68845 -0.68478 -0.63160 -0.58750 -0.56961 -0.56853 -0.55874 -0.53962 -0.52371 -0.50986 -0.49692 -0.44695 -0.43755 -0.42446 -0.42112 -0.41149 -0.40490 -0.40044 -0.38119 -0.37189 -0.35654 -0.35278 -0.34983 -0.34731 -0.34433 -0.33397 -0.31923 -0.31825 -0.31530 -0.30826 -0.29200 -0.28130 -0.27638 -0.24107 -0.23554 -0.23270 -0.21729 -0.21184 -0.09293 -0.03809 -0.02375 -0.01032 0.01174 0.04620 0.06512 0.07761 0.08449 0.09083 0.09304 0.09548 0.09987 0.10640 0.11149 0.11622 0.13626 0.14018 0.15405 0.15735 0.16774 0.16831 0.17120 0.17873 0.18605 0.19239 0.19537 0.19875 0.20201 0.20834 0.21819 0.22133 0.23333 0.23519 0.24490 0.26375 0.27103 0.27776 0.28349 0.29029 0.30368 0.30764 0.31949 0.32231 0.32425 0.33666 0.34154 0.34215 0.34937 0.35500 0.35814 0.37090 0.38011 0.39267 0.40587 0.41129 0.41679 0.42950 0.44350 0.44729 0.45545 0.46435 0.47336 0.47956 0.49191 0.50414 0.50473 0.51002 0.51476 0.54591 0.55334 0.56117 0.59928 0.60534 0.61153 0.65180 0.65860 0.66290 0.70119 0.71091 0.75735 0.76391 0.78185 0.78582 0.78863 0.80261 0.82224 0.82619 0.84481 0.85718 0.86102 0.90271 0.93442 0.95010 0.95297 0.97016 0.99028 1.01173 1.02330 1.03903 1.05476 1.06860 1.08705 1.09592 1.09694 1.10646 1.11893 1.14201 1.16267 1.17512 1.20401 1.20917 1.27039 1.29065 1.31338 1.35688 1.36030 1.41251 1.46749 1.50540 1.67832 1.69424 22.30155 22.38458 22.45525 22.52690 22.57885 22.59085 22.61415 22.64214 22.65441 22.66715 22.68723 31.43420 31.45951 31.48008 31.49288 41.53688 41.55594 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 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 H H -0.262168 -0.273820 -0.432601 -0.427733 -0.637952 -0.035479 -0.033851 -0.462371 -0.423830 -0.410165 -0.401088 -0.378039 0.305722 -0.127238 0.141541 0.176652 -0.312647 0.261559 0.220681 0.210459 0.200564 0.248437 0.177455 0.216260 0.211375 0.198618 0.197475 0.207383 0.297669 0.335099 0.328664 0.344497 0.338871 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 O O N N N N C C C C C C C C C C C -0.262168 -0.273820 -0.134932 -0.092635 0.045416 -0.035479 0.227707 -0.031231 0.025171 -0.016450 0.008905 0.026820 0.305722 0.201426 0.141541 0.176652 -0.312647 0.00000 1.71949765e+00 1.32585396e+00 -5.40706067e-02 2.31008157e+02 -9.65486964e+00 1.61470706e+02 -8.65834578e+00 -4.03396685e-01 9.69010244e+01 -2.7979 -0.0005 -0.0004 0.0003 4.5347 14.8582 29.8377 37.9821 51.7990 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 27.4271 37.0289 51.0712 63.9313 70.1247 99.1811 116.6223 128.9889 183.5730 206.1265 220.2621 233.0253 264.8272 306.4559 317.4447 367.8707 385.0072 421.1579 437.3429 464.5456 477.0413 492.8989 517.2334 522.2929 548.2914 604.9729 605.6919 641.0125 686.8250 688.6639 713.0783 739.1625 775.8747 795.3286 818.2649 837.8980 862.4782 871.8833 925.1038 959.4188 991.3465 1006.3840 1012.9765 1045.8383 1055.2638 1056.1981 1091.5272 1109.1991 1116.3641 1145.8457 1156.1275 1196.1925 1242.3164 1258.0522 1261.1153 1276.2657 1301.0015 1319.1274 1326.9485 1331.6969 1336.1528 1349.6264 1354.3537 1357.2350 1367.1815 1445.0668 1456.7483 1465.2019 1467.4542 1470.2395 1476.1646 1489.5588 1578.8834 1618.7035 1651.0524 1679.9736 2131.4690 2944.8576 2970.1887 2972.4443 2984.0439 2987.3203 3026.9595 3031.4724 3035.4428 3042.5284 3048.4354 3058.4188 3159.2969 3486.8743 3518.4036 3539.5304 3673.5460 5.8628 4.6229 4.6973 5.4730 5.7680 4.8863 6.7674 6.8438 4.3579 2.9050 3.6384 3.6715 4.9353 2.6396 2.4965 2.1663 2.3263 4.6173 1.6972 2.3452 3.5255 2.7439 1.3086 4.5591 1.5681 1.7279 4.1606 2.6169 5.1639 1.9363 6.3466 4.9767 1.5347 3.5901 3.2210 1.9398 2.4112 2.0802 1.4162 2.9286 3.0668 1.3008 2.8847 1.4619 1.8208 1.7794 1.7135 3.3833 1.0550 2.3329 1.7247 1.8631 1.3606 1.4037 1.3963 1.3484 1.6801 3.0376 1.5446 1.3808 1.4128 1.4407 3.2848 1.4639 1.3470 1.8501 1.1266 1.1043 1.0872 1.4986 1.0889 1.2274 2.6348 2.0347 4.8606 5.0850 12.5892 1.0687 1.0655 1.0614 1.0633 1.0619 1.0862 1.0926 1.0963 1.1002 1.1016 1.1003 1.0924 1.0771 1.0454 1.0775 1.1042 0.0026 0.0037 0.0072 0.0132 0.0167 0.0283 0.0542 0.0671 0.0865 0.0727 0.1040 0.1175 0.2039 0.1461 0.1482 0.1727 0.2032 0.4825 0.1913 0.2982 0.4727 0.3928 0.2063 0.7327 0.2777 0.3726 0.8993 0.6335 1.4352 0.5411 1.9014 1.6020 0.5443 1.3380 1.2706 0.8024 1.0568 0.9317 0.7141 1.5883 1.7758 0.7762 1.7440 0.9421 1.1946 1.1695 1.2028 2.4525 0.7747 1.8047 1.3582 1.5706 1.2372 1.3089 1.3084 1.2941 1.6755 3.1142 1.6024 1.4428 1.4860 1.5461 3.5500 1.5889 1.4834 2.2763 1.4086 1.3968 1.3794 1.9085 1.3979 1.6046 3.8699 3.1412 7.8066 8.4556 33.6983 5.4604 5.5384 5.5253 5.5785 5.5834 5.8637 5.9160 5.9514 6.0004 6.0316 6.0638 6.4243 7.7159 7.6245 7.9537 8.7798 0.0968 0.2187 0.5416 9.7718 5.7911 7.2917 13.9327 5.3294 0.8020 1.2167 0.9248 1.5458 26.0878 0.6630 2.5684 0.2450 11.2604 3.3823 25.3875 1.4917 11.9771 3.9660 73.0127 4.1305 127.9635 134.5087 18.8741 6.2315 3.8724 29.9008 41.7962 89.4391 1.2888 1.9747 2.3365 1.5209 8.4028 5.0793 15.5434 73.0815 18.1342 23.9729 0.4109 1.2920 3.2022 5.8940 1.1612 6.4093 2.9650 4.0008 10.3147 228.2089 120.4624 288.7654 185.6358 36.4687 43.4716 59.4127 6.1360 2.0822 1.3160 4.4722 203.2351 6.9941 4.4012 45.9247 60.8885 21.3077 15.2841 437.4322 50.7649 202.1342 247.5678 14.0063 571.4046 282.1154 86.5209 38.6843 27.8517 37.8121 21.7665 26.6497 36.7919 72.8767 40.2451 33.4253 60.8172 54.0987 20.9640 9.9932 62.0418 41.8959 42.3116 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 1 1 0.02 0.03 -0.11 0.08 0.00 0.25 0.01 0.03 -0.12 0.01 0.02 -0.14 0.05 -0.02 0.17 -0.04 0.00 -0.22 0.02 0.03 -0.07 0.07 0.06 0.06 -0.08 -0.05 -0.06 0.00 0.01 0.15 -0.15 -0.10 0.03 -0.10 -0.06 0.16 0.01 0.03 -0.13 0.03 0.02 -0.04 0.02 0.01 -0.01 0.05 -0.01 0.14 -0.01 0.00 -0.13 0.06 0.07 -0.13 0.14 0.11 0.05 0.09 0.07 0.09 -0.07 -0.04 -0.03 -0.11 -0.07 -0.15 -0.01 0.00 0.12 0.04 0.03 0.24 -0.22 -0.15 0.04 -0.17 -0.11 0.00 -0.09 -0.05 0.20 -0.15 -0.10 0.23 0.01 0.03 -0.10 0.00 0.02 -0.21 0.05 0.02 0.04 0.02 -0.02 0.09 0.06 -0.03 0.28 0.01 -0.08 -0.06 -0.04 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