Gaussian 09 GINC-KIMIK2022 CBGUSER 000259224 EM64L-G09RevD.01 21-Feb-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 236.14269999999988 0 1 AuxInfo=1/0/N:15,18,12,13,16,14,17,8,9,10,11,7,6,4,5,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:34O1O1O1NNNNC3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s1s5s8;s2s4s5;s4;s5;s6;s14;s14;s3s16;s17;s6;s12;s12;s12;s13;s13;s13;s7;s7;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16952.inp" -scrdir="/scratch/" chk=000259224.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 000259224 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 18 10 11 17 9 11 12 10 11 13 8 14 19 9 26 27 9 10 20 21 22 23 24 25 15 16 28 29 30 17 31 18 32 33 34 1.2143 1.2155 1.2217 1.4089 1.4481 1.4856 1.4474 1.4046 1.4893 1.4371 1.4121 1.0262 1.3926 1.0193 1.0086 1.3945 1.4525 1.1018 1.1138 1.1032 1.1033 1.1079 1.1033 1.4923 1.3632 1.1159 1.1011 1.0958 1.4574 1.0872 1.5099 1.097 1.0995 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 9 11 10 10 11 8 8 14 9 9 26 6 6 9 4 4 7 1 1 5 2 2 4 4 4 4 20 20 21 5 5 5 23 23 24 6 6 15 14 14 14 28 28 29 14 14 17 3 3 16 17 17 17 32 32 33 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 12 12 11 13 13 14 19 19 26 27 27 9 10 10 7 8 8 5 8 8 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 15 16 16 28 29 30 29 30 30 17 31 31 16 18 18 32 33 34 33 34 34 122.2775 121.0631 116.512 124.6151 119.035 116.3493 120.4523 112.1567 116.9409 116.8084 120.1197 114.1047 120.0053 117.0426 122.92 118.5924 119.0251 122.3437 118.4105 126.7759 114.8088 119.2573 124.5046 116.2374 111.0251 109.6739 111.2336 107.0493 110.4735 107.2213 110.5226 109.5428 110.5504 108.7783 108.5526 108.8507 112.8769 122.4557 124.4954 110.8357 110.9932 114.3956 105.331 106.7064 108.0902 124.6562 119.9997 115.2916 124.5589 119.7684 115.669 111.2672 110.7208 111.8873 107.4507 107.7173 107.6 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 9 9 12 12 9 9 9 11 11 11 11 11 13 13 10 10 13 13 10 10 10 11 11 11 14 14 19 19 8 8 19 19 26 26 27 27 6 6 10 10 6 6 9 9 6 6 6 16 16 16 6 6 15 15 14 14 31 31 3 3 3 16 16 16 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 7 8 7 8 2 5 2 5 20 21 22 20 21 22 1 8 1 8 2 4 2 4 23 24 25 23 24 25 9 10 9 10 15 16 15 16 4 8 4 8 4 7 4 7 1 5 1 5 28 29 30 28 29 30 17 31 17 31 3 18 3 18 32 33 34 32 33 34 174.9569 -2.8302 -0.4753 -178.2625 -179.6954 0.596 -4.0675 176.2238 -66.3221 175.5784 57.1383 117.9932 -0.1063 -118.5464 -178.2906 0.9669 2.0103 -178.7321 -179.39 0.3015 0.3163 -179.9921 117.0295 -2.8124 -122.7612 -62.6941 177.464 57.5152 83.9876 -98.0158 -132.2196 45.777 167.0157 -17.5539 24.8723 -159.6973 171.8855 -10.4048 26.5827 -155.7076 -177.8452 4.4547 4.2805 -173.4196 -2.0636 178.7517 175.8696 -3.3151 154.0377 -89.2798 33.3512 -21.2836 95.3989 -141.9701 -170.1898 12.5718 4.7005 -172.5379 9.4248 -171.2737 -173.2203 6.0812 -121.2264 -1.8008 118.2233 59.4363 178.8619 -61.114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8900 LenP2D= 28850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.31D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00064 0.00254 0.00404 0.00682 0.00756 0.00997 0.01061 0.01199 0.01331 0.01389 0.01461 0.01663 0.01704 0.01832 0.01895 0.02015 0.02081 0.02339 0.03939 0.04241 0.04401 0.06294 0.06669 0.06870 0.06918 0.07146 0.07301 0.07353 0.07611 0.07678 0.14496 0.15186 0.15415 0.15655 0.15745 0.15931 0.15989 0.16006 0.16010 0.16026 0.16050 0.16111 0.16177 0.16324 0.16524 0.16896 0.22040 0.22799 0.23296 0.24505 0.24768 0.24894 0.24968 0.25055 0.25161 0.25189 0.25873 0.27355 0.30353 0.31592 0.32026 0.32281 0.32812 0.33090 0.33191 0.33309 0.33325 0.33378 0.33482 0.33660 0.33706 0.33839 0.34011 0.34160 0.34466 0.34979 0.35297 0.35989 0.36922 0.37662 0.38552 0.39722 0.40752 0.43112 0.43494 0.44726 0.45265 0.46553 0.47498 0.48651 0.57406 0.58757 0.82023 0.95687 0.97344 RFO step: Lambda=-7.56709004D-08. 1 2 3 0.00168104 0.00000269 0.00000000 0.00000256 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 2.40966 2.38998 2.41894 2.65514 2.69411 2.79099 2.70352 2.64445 2.79809 2.68671 2.62168 1.94321 2.60004 1.93951 1.92058 2.65234 2.74213 2.08795 2.07852 2.09032 2.08248 2.07790 2.08312 2.86041 2.64648 2.07873 2.09019 2.08716 2.76463 2.07285 2.89872 2.09271 2.08230 2.08799 2.14234 2.10619 2.03464 2.17700 2.07114 2.03505 2.25594 1.95839 2.03637 2.06828 2.12459 2.06937 2.16249 1.99359 2.10620 2.05486 2.08436 2.14396 2.11417 2.14442 2.02404 2.12118 2.13836 2.02361 1.93580 1.86528 1.94288 1.90297 1.92378 1.89130 1.91988 1.86961 1.92192 1.93308 1.89265 1.92694 1.99106 2.13034 2.16177 1.93345 1.93554 1.93372 1.92472 1.84107 1.89279 2.17689 2.05961 2.03742 2.17003 2.08631 2.02674 1.90862 1.91208 1.96303 1.88379 1.87650 1.91789 3.05621 -0.08638 -0.07841 3.06219 -3.13683 -0.00383 -0.00195 3.13105 -1.02837 -3.10062 1.12047 2.11978 0.04753 -2.01456 -3.07453 0.03198 0.06316 -3.11351 -3.12035 0.02994 0.02507 -3.10783 2.10742 0.00520 -2.09078 -1.03776 -3.13998 1.04723 0.90295 -2.45639 -2.52299 0.40085 -3.04610 0.08930 0.39041 -2.75738 2.85453 -0.28602 -0.06540 3.07722 3.06210 -0.08054 0.15163 -2.99102 0.05060 -3.05525 2.98217 -0.12368 -2.45541 -0.31218 1.79071 0.69251 2.83573 -1.34456 -3.08072 0.21187 0.05406 -2.93654 0.19256 -2.93324 -3.09829 0.05910 -1.63549 0.42585 2.56421 1.49111 -2.73074 -0.59238 0.00006 0.00004 0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -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 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00005 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00004 0.00000 0.00006 0.00002 0.00002 0.00001 -0.00006 -0.00004 0.00006 -0.00001 -0.00005 0.00006 -0.00002 0.00003 0.00000 -0.00008 0.00005 0.00000 -0.00005 -0.00003 0.00011 -0.00006 0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00003 -0.00005 0.00002 -0.00006 0.00002 0.00003 0.00009 -0.00004 -0.00004 0.00003 -0.00001 -0.00004 -0.00005 -0.00002 0.00009 -0.00003 -0.00009 0.00012 -0.00003 -0.00012 0.00006 0.00024 0.00006 -0.00020 0.00010 -0.00012 0.00001 -0.00005 0.00018 -0.00014 0.00010 -0.00003 -0.00014 0.00020 -0.00015 0.00002 -0.00008 -0.00018 -0.00004 -0.00013 0.00020 0.00022 0.00015 0.00017 0.00070 0.00060 0.00063 0.00074 0.00065 0.00067 -0.00016 -0.00017 -0.00005 -0.00006 -0.00002 -0.00004 -0.00013 -0.00014 -0.00082 -0.00077 -0.00085 -0.00072 -0.00067 -0.00074 0.00023 0.00027 0.00007 0.00012 0.00002 -0.00010 0.00017 0.00006 -0.00038 -0.00028 -0.00059 -0.00049 0.00000 -0.00010 -0.00005 -0.00015 0.00017 0.00018 0.00020 0.00021 -0.00294 -0.00274 -0.00303 -0.00283 -0.00262 -0.00292 0.00004 0.00014 -0.00009 0.00001 0.00057 0.00078 0.00046 0.00067 -0.00329 -0.00300 -0.00308 -0.00349 -0.00319 -0.00328 0.00001 0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00005 -0.00005 -0.00001 0.00006 0.00002 -0.00001 0.00005 0.00000 -0.00009 0.00005 0.00002 -0.00003 0.00001 0.00004 -0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00011 0.00005 0.00001 -0.00003 0.00003 -0.00001 0.00005 0.00000 -0.00005 -0.00002 -0.00001 0.00003 -0.00004 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00002 0.00010 -0.00003 -0.00012 -0.00019 -0.00001 0.00023 -0.00006 0.00003 0.00003 -0.00005 0.00003 -0.00008 0.00000 0.00018 -0.00007 -0.00002 -0.00002 0.00005 0.00000 -0.00003 0.00003 -0.00005 0.00011 -0.00003 0.00003 -0.00006 0.00001 -0.00018 0.00001 -0.00009 0.00010 -0.00013 -0.00001 -0.00022 -0.00010 0.00012 0.00011 0.00014 0.00021 0.00020 0.00023 0.00017 -0.00020 0.00028 -0.00009 0.00024 0.00011 0.00012 0.00000 -0.00309 -0.00291 -0.00311 -0.00299 -0.00281 -0.00300 -0.00009 -0.00019 -0.00010 -0.00020 0.00015 0.00030 0.00017 0.00032 0.00024 0.00005 -0.00068 -0.00088 -0.00022 -0.00002 -0.00011 0.00009 -0.00008 0.00030 -0.00018 0.00020 -0.00023 -0.00025 -0.00037 -0.00038 -0.00040 -0.00052 0.00010 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0.00001 -0.00037 0.00023 -0.00015 0.00022 0.00007 0.00000 -0.00015 -0.00391 -0.00368 -0.00396 -0.00371 -0.00347 -0.00375 0.00014 0.00008 -0.00003 -0.00009 0.00017 0.00020 0.00034 0.00038 -0.00014 -0.00024 -0.00127 -0.00137 -0.00021 -0.00011 -0.00016 -0.00006 0.00009 0.00048 0.00002 0.00041 -0.00317 -0.00299 -0.00340 -0.00320 -0.00302 -0.00343 0.00013 0.00013 0.00017 0.00017 0.00080 0.00083 0.00079 0.00081 -0.00415 -0.00380 -0.00381 -0.00418 -0.00382 -0.00384 2.40972 2.39002 2.41895 2.65516 2.69407 2.79102 2.70351 2.64444 2.79809 2.68666 2.62178 1.94322 2.60006 1.93953 1.92059 2.65232 2.74213 2.08793 2.07852 2.09033 2.08254 2.07791 2.08307 2.86032 2.64645 2.07875 2.09021 2.08721 2.76469 2.07287 2.89864 2.09270 2.08228 2.08802 2.14234 2.10618 2.03465 2.17696 2.07117 2.03505 2.25585 1.95842 2.03638 2.06835 2.12461 2.06950 2.16240 1.99367 2.10619 2.05491 2.08436 2.14391 2.11414 2.14438 2.02409 2.12118 2.13835 2.02363 1.93572 1.86531 1.94289 1.90308 1.92378 1.89124 1.92001 1.86957 1.92176 1.93284 1.89263 1.92726 1.99097 2.13029 2.16191 1.93337 1.93544 1.93371 1.92496 1.84131 1.89252 2.17697 2.05947 2.03748 2.16998 2.08646 2.02663 1.90866 1.91217 1.96287 1.88402 1.87629 1.91792 3.05595 -0.08655 -0.07853 3.06216 -3.13676 -0.00362 -0.00201 3.13113 -1.02755 -3.09991 1.12124 2.12073 0.04838 -2.01366 -3.07452 0.03161 0.06339 -3.11366 -3.12013 0.03001 0.02507 -3.10797 2.10351 0.00152 -2.09473 -1.04146 3.13973 1.04348 0.90309 -2.45631 -2.52302 0.40076 -3.04593 0.08950 0.39076 -2.75700 2.85439 -0.28626 -0.06667 3.07586 3.06189 -0.08066 0.15147 -2.99108 0.05068 -3.05477 2.98218 -0.12327 -2.45858 -0.31517 1.78731 0.68930 2.83271 -1.34799 -3.08059 0.21200 0.05423 -2.93637 0.19336 -2.93241 -3.09750 0.05991 -1.63964 0.42205 2.56040 1.48693 -2.73456 -0.59622 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000014 0.007081 0.001681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.259556e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 18 10 11 17 9 11 12 10 11 13 8 14 19 9 26 27 9 10 20 21 22 23 24 25 15 16 28 29 30 17 31 18 32 33 34 1.2751 1.2647 1.28 1.405 1.4257 1.4769 1.4306 1.3994 1.4807 1.4217 1.3873 1.0283 1.3759 1.0263 1.0163 1.4036 1.4511 1.1049 1.0999 1.1061 1.102 1.0996 1.1023 1.5137 1.4005 1.1 1.1061 1.1045 1.463 1.0969 1.5339 1.1074 1.1019 1.1049 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 9 11 10 10 11 8 8 14 9 9 26 6 6 9 4 4 7 1 1 5 2 2 4 4 4 4 20 20 21 5 5 5 23 23 24 6 6 15 14 14 14 28 28 29 14 14 17 3 3 16 17 17 17 32 32 33 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 12 12 11 13 13 14 19 19 26 27 27 9 10 10 7 8 8 5 8 8 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 15 16 16 28 29 30 29 30 30 17 31 31 16 18 18 32 33 34 33 34 34 122.7468 120.6757 116.5764 124.7327 118.6675 116.5995 129.2556 112.2074 116.6755 118.504 121.7298 118.5663 123.9014 114.224 120.6763 117.7349 119.4252 122.8399 121.1328 122.8661 115.9688 121.5347 122.5192 115.9442 110.9129 106.8727 111.319 109.0322 110.2244 108.3635 110.0008 107.1208 110.1177 110.7572 108.4409 110.4055 114.0791 122.0598 123.8602 110.7785 110.8981 110.794 110.2786 105.4856 108.449 124.7265 118.0069 116.7356 124.3333 119.5369 116.1237 109.3557 109.5543 112.4736 107.9331 107.5154 109.8868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 9 9 12 12 9 9 9 11 11 11 11 11 13 13 10 10 13 13 10 10 10 11 11 11 14 14 19 19 8 8 19 19 26 26 27 27 6 6 10 10 6 6 9 9 6 6 6 16 16 16 6 6 15 15 14 14 31 31 3 3 3 16 16 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 7 8 7 8 2 5 2 5 20 21 22 20 21 22 1 8 1 8 2 4 2 4 23 24 25 23 24 25 9 10 9 10 15 16 15 16 4 8 4 8 4 7 4 7 1 5 1 5 28 29 30 28 29 30 17 31 17 31 3 18 3 18 32 33 34 32 33 175.108 -4.9492 -4.4923 175.4505 -179.7271 -0.2197 -0.1115 179.3959 -58.9214 -177.6526 64.1983 121.4545 2.7234 -115.4258 -176.1578 1.8323 3.6187 -178.3913 -178.7827 1.7152 1.4367 -178.0655 120.7463 0.2978 -119.7927 -59.4591 180.0923 60.0018 51.7352 -140.741 -144.5568 22.9671 -174.5285 5.1166 22.369 -157.986 163.5528 -16.3879 -3.7474 176.312 175.4455 -4.6148 8.6876 -171.3727 2.8989 -175.0528 170.8655 -7.0861 -140.6846 -17.8868 102.6002 39.6776 162.4755 -77.0375 -176.5121 12.1391 3.0976 -168.2512 11.0327 -168.0621 -177.5189 3.3862 -93.7064 24.3993 146.9184 85.4345 -156.4599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.14269999999988 AuxInfo=1/0/N:15,18,12,13,16,14,17,8,9,10,11,7,6,4,5,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:34O1O1O1NNNNC3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s1s5s8;s2s4s5;s4;s5;s6;s14;s14;s3s16;s17;s6;s12;s12;s12;s13;s13;s13;s7;s7;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.609179 0.000000 6.243675 8.460323 0.000000 4.080799 2.301006 6.687505 0.000000 2.289507 2.320436 7.083299 2.422405 0.000000 2.849804 5.510439 4.323347 3.735293 3.753461 0.000000 4.820479 4.708553 5.372995 2.408854 4.211762 2.860549 0.000000 2.386699 4.073517 5.172886 2.415820 2.443175 1.437081 2.441716 0.000000 3.635324 3.588724 5.585194 1.408925 2.822263 2.452363 1.392643 1.394483 0.000000 1.214289 3.647932 6.037590 2.868982 1.447384 2.464387 3.781555 1.452547 2.501222 0.000000 3.593667 1.215473 7.412956 1.448051 1.404581 4.296300 3.753897 2.859447 2.502185 2.525364 0.000000 5.562597 2.719909 7.518992 1.485644 3.763229 4.972720 2.842431 3.787183 2.520372 4.352552 2.494915 0.000000 2.758194 2.774167 8.179144 3.775699 1.489271 4.993263 5.699904 3.820113 4.311279 2.530852 2.459194 4.953050 0.000000 3.639388 6.330781 2.933084 4.539037 4.637421 1.412106 3.451150 2.473103 3.279533 3.392453 5.151031 5.681205 5.814846 0.000000 4.477893 7.741204 2.852002 5.959790 5.901577 2.420616 4.654124 3.761133 4.646865 4.538321 6.543928 7.091512 6.967054 1.492290 0.000000 4.228323 6.125267 2.374194 4.386200 4.748962 2.432751 3.469918 2.896354 3.330632 3.786732 5.049025 5.376578 5.932719 1.363164 2.527703 0.000000 5.526033 7.338571 1.221730 5.651520 6.088252 3.791190 4.606336 4.352222 4.672752 5.182134 6.338285 6.479630 7.193474 2.498358 3.038866 1.457426 0.000000 6.294858 7.371154 2.367274 5.924039 6.468474 4.937740 5.237205 5.148540 5.242131 5.847579 6.544554 6.566671 7.484306 3.802410 4.523796 2.511997 1.509853 0.000000 2.678913 5.980835 4.954707 4.396040 4.035210 1.026239 3.657536 2.056884 3.203435 2.652308 4.776696 5.680428 5.106848 2.088145 2.546132 3.307377 4.579954 5.808145 0.000000 6.101928 3.441260 7.118961 2.143757 4.423392 5.236243 2.918202 4.185799 2.884206 4.896952 3.221056 1.101813 5.634793 5.689522 7.109693 5.153282 6.063741 5.968977 6.072175 0.000000 5.989820 2.214337 8.443527 2.135888 3.917433 5.849129 3.935462 4.550021 3.431687 4.821233 2.519163 1.113849 4.839925 6.592481 8.028565 6.256756 7.352585 7.319684 6.499062 1.781656 0.000000 6.028770 3.488579 7.939421 2.147430 4.395611 5.177150 2.792291 4.133471 2.826780 4.841733 3.227843 1.103229 5.615455 6.004254 7.315336 5.870018 6.998478 7.234096 5.800714 1.811476 1.784768 0.000000 3.497665 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|34 H 1S|2S 1.13241 0.85927 0.96812 0.83661 1.21284 1.11929 1.08933 0.40944 0.26417 0.33448 1.13242 0.85926 0.96886 0.83758 1.06706 1.27442 1.07953 0.27219 0.41969 0.32385 1.13242 0.85928 0.96842 0.84374 1.14353 0.98857 1.28371 0.26310 0.36461 0.38610 1.15917 0.83108 0.81843 0.72923 1.01904 0.97569 1.08852 0.18159 0.14284 0.29033 1.15925 0.83098 0.82736 0.71618 1.02985 0.97257 1.06897 0.20422 0.14212 0.26594 1.15919 0.83107 0.82070 0.79132 0.93836 1.18272 0.97711 0.09284 0.46567 0.19411 1.15910 0.83126 0.82296 0.76402 1.06981 0.99148 1.08217 0.34528 0.23092 0.31637 1.17408 0.81419 0.73082 0.37812 0.85675 0.89743 0.90461 0.07892 -0.00224 0.14765 1.17442 0.81400 0.77218 0.27173 0.81630 0.87947 0.84211 0.02634 -0.02006 0.10997 1.17444 0.81390 0.78870 0.19220 0.82390 0.90479 0.80305 0.11258 0.10785 0.13109 1.17439 0.81440 0.78976 0.13217 0.84731 0.84322 0.83710 0.08567 0.13004 0.11365 1.17422 0.81439 0.72996 0.72343 0.95360 0.83705 0.90286 0.22307 0.13063 0.17198 1.17424 0.81438 0.73346 0.70515 0.90697 0.80502 0.97470 0.16390 0.11730 0.21172 1.17454 0.81398 0.77739 0.30729 0.83316 0.73099 0.95540 -0.11119 0.17814 -0.03932 1.17411 0.81430 0.71946 0.73419 0.93531 0.92867 0.90154 0.21769 0.22684 0.20173 1.17421 0.81409 0.74024 0.49439 0.91263 0.86318 0.90712 0.12452 0.32132 0.05966 1.17455 0.81389 0.79073 0.30199 0.89138 0.69193 0.91913 0.05550 0.15834 0.02129 1.17419 0.81422 0.72963 0.70566 0.94308 0.91975 0.88518 0.26259 0.21586 0.15870 0.49168 0.19200 0.51249 0.25576 0.49454 0.20771 0.50913 0.24168 0.50896 0.24412 0.50009 0.22651 0.50864 0.24435 0.48523 0.16290 0.49905 0.17999 0.48958 0.19584 0.50525 0.24174 0.51227 0.26496 0.51723 0.24405 0.50889 0.25150 0.50790 0.23965 0.51130 0.26267 -2.5014 4.2774 0.8664 5.0302 -134.6100 -97.5600 -102.1372 -2.3326 1.9774 0.7955 -23.1743 13.8757 9.2985 -2.3326 1.9774 0.7955 -122.1980 56.4854 34.5548 -26.9987 -1.1249 -7.8400 24.2593 21.3559 43.6377 -8.6964 -5262.7220 -1113.1938 -1097.0391 -156.7495 252.3785 -85.4624 -146.8459 108.6007 -148.2051 -836.5333 -889.1572 -407.3246 -10.5580 8.8363 -65.2217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.14269999999988 AuxInfo=1/0/N:15,18,12,13,16,14,17,8,9,10,11,7,6,4,5,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:34O1O1O1NNNNC3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s1s5s8;s2s4s5;s4;s5;s6;s14;s14;s3s16;s17;s6;s12;s12;s12;s13;s13;s13;s7;s7;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694251 0.000000 6.869532 9.002767 0.000000 4.113098 2.349062 6.834037 0.000000 2.357775 2.336806 7.664491 2.395084 0.000000 2.736375 5.546917 4.369001 3.755415 3.706542 0.000000 4.819684 4.728165 4.876641 2.380443 4.170509 2.944291 0.000000 2.395800 4.131933 5.318941 2.425244 2.443443 1.421746 2.440798 0.000000 3.651308 3.634895 5.543356 1.405042 2.798962 2.493468 1.375880 1.403558 0.000000 1.275140 3.661170 6.550792 2.840436 1.430643 2.412457 3.754836 1.451074 2.480676 0.000000 3.654423 1.264724 7.839215 1.425660 1.399384 4.282256 3.709922 2.867772 2.484698 2.507251 0.000000 5.589214 2.758609 7.450764 1.476927 3.732951 4.997263 2.801035 3.783602 2.504564 4.317016 2.469385 0.000000 2.808942 2.754484 8.957709 3.742203 1.480686 4.916127 5.648931 3.806094 4.279134 2.504318 2.450761 4.919622 0.000000 3.955695 6.587549 2.991723 4.594480 4.912810 1.387331 3.182726 2.538166 3.234621 3.672551 5.339521 5.632250 6.156262 0.000000 4.742944 7.944867 2.881163 5.985205 6.122476 2.435038 4.441924 3.819310 4.605677 4.773158 6.682546 7.024292 7.255944 1.513664 0.000000 4.793445 6.613548 2.427186 4.536975 5.284135 2.438967 2.981837 3.033290 3.287604 4.272182 5.447483 5.334057 6.599789 1.400458 2.571897 0.000000 6.187662 7.931942 1.280048 5.818843 6.720800 3.804310 4.041784 4.492765 4.617934 5.726366 6.812183 6.415697 8.027650 2.536901 3.078423 1.462977 0.000000 7.098214 8.208762 2.434637 6.222305 7.306279 4.972044 4.670277 5.349751 5.254148 6.518733 7.223504 6.594113 8.587567 3.865821 4.582251 2.543519 1.533939 0.000000 2.328119 5.940893 4.984307 4.415155 3.871672 1.028304 3.858419 2.045464 3.285660 2.474955 4.700106 5.744303 4.863528 2.064704 2.547431 3.315922 4.586445 5.829988 0.000000 6.095393 3.535276 7.029872 2.137071 4.394046 5.212324 2.804487 4.116124 2.817152 4.829885 3.218714 1.104894 5.621927 5.597970 7.029246 5.030849 5.936675 5.893180 6.077857 0.000000 5.977763 2.191829 8.469802 2.081852 3.839407 5.823524 3.874179 4.504781 3.380100 4.737408 2.444763 1.099907 4.762180 6.561864 7.972853 6.285502 7.393955 7.494498 6.491720 1.795325 0.000000 6.077240 3.475526 7.629119 2.143075 4.367454 5.261039 2.818885 4.189419 2.859518 4.838889 3.185987 1.106148 5.564887 5.881235 7.155817 5.684322 6.714978 7.010413 5.976016 1.813659 1.788844 0.000000 3.587975 2.719244 9.374155 4.081464 2.126746 5.596799 6.133520 4.429278 4.779572 3.232445 2.737210 5.099968 1.102002 6.725325 7.913434 6.984734 8.355556 8.735741 5.649432 5.682377 4.790558 5.891526 0.000000 2.266430 3.827674 8.895578 4.482887 2.088088 4.794963 6.089832 3.942201 4.731279 2.499087 3.348038 5.787270 1.099580 6.037651 6.975929 6.637271 8.054373 8.721887 4.540834 6.445760 5.750240 6.399345 1.811735 0.000000 3.544507 2.745506 9.725680 4.067129 2.128473 5.567497 6.070419 4.441901 4.751987 3.228184 2.743032 5.085958 1.102342 6.873985 7.930660 7.378943 8.826662 9.430638 5.471207 5.935424 4.805552 5.584403 1.788324 1.808167 0.000000 4.989761 5.632036 3.884657 3.295412 4.788343 2.649420 1.026344 2.657719 2.072250 4.097610 4.540419 3.795675 6.257972 2.470781 3.628136 2.207110 3.149125 3.960773 3.604283 3.661666 4.867915 3.815497 6.765092 6.557165 6.766842 0.000000 5.705950 4.831938 5.467912 2.593033 4.749101 3.957711 1.016329 3.362951 2.096853 4.570123 4.013101 2.433875 6.198657 4.138202 5.347549 3.777425 4.637808 5.056559 4.854102 2.316972 3.528969 2.231899 6.616062 6.766261 6.522147 1.756098 0.000000 5.412183 8.694837 2.433131 6.756937 6.862951 3.283027 5.205547 4.608225 5.397120 5.512526 7.443024 7.769774 7.953849 2.163929 1.100016 2.788187 2.854991 4.274454 3.412696 7.658170 8.714507 7.978737 8.522787 7.628413 8.713250 4.329853 6.082313 0.000000 4.313201 8.007047 3.961895 6.237374 6.004470 2.510537 4.985330 3.920489 4.920266 4.597705 6.747372 7.406131 6.989409 2.170026 1.106079 3.455436 4.135740 5.608155 2.160216 7.555558 8.288583 7.529641 7.731204 6.577172 7.617358 4.314703 5.935555 1.810202 0.000000 5.542520 8.403967 2.824619 6.310056 6.738140 3.057902 4.472198 4.363253 4.908586 5.454245 7.156208 7.200969 7.948061 2.167500 1.104477 3.015748 3.282964 4.811517 3.240506 7.199412 8.210185 7.174302 8.653072 7.744489 8.531996 3.588927 5.262913 1.754615 1.793456 0.000000 4.594995 5.791996 3.364505 3.814048 4.673749 2.669585 2.666833 2.721705 2.767122 3.883816 4.698599 4.566178 5.993563 2.146436 3.537362 1.096906 2.188007 2.662605 3.625565 4.188727 5.448248 5.078135 6.253490 6.156868 6.800894 2.222081 3.393629 3.796180 4.285462 4.034716 0.000000 7.143868 8.477741 2.982198 6.674091 7.476794 5.307974 5.405480 5.682397 5.765442 6.681922 7.513220 7.154586 8.643675 4.244853 4.922281 3.012680 2.169181 1.107414 6.083164 6.460744 7.973651 7.695387 8.705593 8.705118 9.566664 4.753837 5.871421 4.454692 5.862676 5.342974 3.030907 0.000000 8.125489 9.158554 2.575331 7.111086 8.334735 5.866826 5.383304 6.314801 6.137068 7.542853 8.191782 7.354063 9.645845 4.678487 5.184234 3.433815 2.167630 1.101904 6.710825 6.598957 8.280494 7.676273 9.807434 9.792943 10.462441 4.624732 5.651443 4.797243 6.259718 5.232500 3.679540 1.786620 0.000000 6.979620 7.463845 3.298884 5.530834 6.832643 4.984929 4.148211 5.069891 4.737325 6.234430 6.571814 5.740768 8.135218 4.102304 5.096456 2.702777 2.206711 1.104919 5.932719 4.950499 6.600375 6.202872 8.217556 8.399518 8.940336 3.631808 4.393749 4.987547 6.081931 5.322910 2.412637 1.784300 1.806473 0.000000 0.7188510 0.2382663 0.1980851 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8823 LenP2D= 28558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.55D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -871.892721595685 -870.923006525540 0.969715070145 -871.768713066857 -0.845706541317 -872.164490639399 -0.395777572542 -872.329234107290 -0.164743467891 -872.371328450925 -0.042094343634 -872.375325120419 -0.003996669494 -872.376077760081 -0.000752639662 -872.376243537856 -0.000165777775 -872.376256456397 -0.000012918541 -872.376162351599 0.000094104797 -872.376162131320 0.000000220279 -872.376162988992 -0.000000857671 -872.376163103922 -0.000000114931 -872.376163159573 -0.000000055651 -872.376163162492 -0.000000002919 -872.376163162616 -0.000000000124 -872.376163162658 -0.000000000042 -872.376163162644 0.000000000015 -872.376163163 19 8.689421421480e+02 -4.763213816803e+03 1.658894132941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.84112314e-01 1.68284150e+00 3.40871494e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026443638 -0.057778414 -0.047407260 -0.054985203 -0.009623314 0.037576494 0.071310783 0.007899359 -0.035511582 0.002306117 0.003620694 -0.004535433 -0.005766150 0.004230542 0.005937623 -0.006857982 -0.007707986 0.009447065 0.001338387 -0.012216899 0.002012006 0.002125303 0.003396564 -0.003964257 -0.007627904 0.001803334 0.002599451 -0.025314660 0.051844832 0.042922702 0.051934908 0.008746085 -0.033592452 -0.006275894 -0.002900550 0.001852980 0.000989703 -0.002025448 -0.002439239 -0.009626789 0.010674353 -0.024932360 0.026334236 0.001569702 -0.002622096 -0.002776104 -0.002557625 0.014660802 -0.050523813 -0.007168847 0.029413403 0.004828893 -0.002550717 0.013475854 0.005921026 0.000791447 -0.001149299 0.002554145 0.001483957 0.001103665 0.008616929 -0.003027132 -0.005966794 0.002480432 0.000683598 -0.001875149 -0.000218328 0.001715500 0.000668661 0.001681474 0.007258588 0.002297348 0.000400569 0.001706755 0.001096028 -0.000390042 -0.003798127 -0.005182320 -0.005456436 0.006627107 0.006704601 -0.009547752 -0.002981136 -0.000614174 -0.002203904 -0.004358965 -0.001283387 -0.007312722 0.002361256 -0.004437671 -0.006274232 0.000799946 0.001996783 -0.004819233 -0.004516756 0.001016332 0.002575972 0.000651429 -0.002093742 -0.005865367 0.005346868 0.002825419 0.071310783 0.018029037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -872.397727846014 -872.398215893626 -0.000488047611 -872.398210440092 0.000005453534 -872.398216752426 -0.000006312334 -872.398306936831 -0.000090184406 -872.398307064125 -0.000000127294 -872.398307177073 -0.000000112948 -872.398307563214 -0.000000386141 -872.398307610686 -0.000000047472 -872.398307611358 -0.000000000672 -872.398307611534 -0.000000000176 -872.398307611555 -0.000000000021 -872.398307611570 -0.000000000015 -872.398307612 13 8.683461143332e+02 -4.735531817322e+03 1.645126010609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 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 -18.758150 -18.748301 -18.723063 -14.086898 -14.068365 -14.052832 -14.051255 -10.053535 -10.030277 -10.019233 -9.975079 -9.969370 -9.961568 -9.960157 -9.930828 -9.898669 -9.894796 -9.886674 -0.999014 -0.959957 -0.932836 -0.915253 -0.891207 -0.874026 -0.853653 -0.750727 -0.710331 -0.680604 -0.671041 -0.662619 -0.635707 -0.609287 -0.598738 -0.576004 -0.542450 -0.513159 -0.497363 -0.489219 -0.465581 -0.460860 -0.449895 -0.434875 -0.424485 -0.419306 -0.400510 -0.395722 -0.388675 -0.379119 -0.373785 -0.371406 -0.369836 -0.361934 -0.358658 -0.355929 -0.349459 -0.344204 -0.331390 -0.317122 -0.308354 -0.291902 -0.260075 -0.249658 -0.240823 -0.224291 -0.219703 -0.182264 -0.178822 -0.073132 -0.062840 -0.039599 0.016157 0.029956 0.049269 0.052672 0.065283 0.079747 0.083725 0.090613 0.094971 0.104078 0.106912 0.121655 0.133468 0.138565 0.145117 0.146555 0.149359 0.156377 0.161747 0.170440 0.172879 0.173887 0.181651 0.183243 0.184863 0.192346 0.209018 0.215715 0.226233 0.238288 0.240893 0.246653 0.250941 0.252660 0.256142 0.269743 0.275690 0.279782 0.288659 0.294079 0.295894 0.298602 0.307749 0.318938 0.328289 0.336522 0.337343 0.348650 0.355029 0.370411 0.384237 0.388340 0.400748 0.405351 0.414902 0.429414 0.433258 0.442572 0.446157 0.463227 0.470756 0.479414 0.491427 0.505976 0.506951 0.526008 0.541685 0.551813 0.558624 0.563540 0.586808 0.610711 0.618362 0.639336 0.663778 0.695127 0.707985 0.711511 0.753658 0.762306 0.778759 0.789258 0.801004 0.807868 0.819691 0.824240 0.859250 0.862626 0.869645 0.883821 0.897689 0.907735 0.915626 0.937266 0.946328 0.965828 0.992535 1.006069 1.016505 1.027863 1.039798 1.056189 1.078067 1.081809 1.083295 1.097132 1.105718 1.107038 1.136673 1.145045 1.163629 1.185420 1.208886 1.252770 1.260583 1.318480 1.366371 1.386011 1.414887 1.452495 1.521751 1.669142 1.676618 1.705724 22.292396 22.374723 22.395443 22.527309 22.539181 22.548695 22.565423 22.623906 22.628085 22.685890 22.708201 31.437429 31.469475 31.501973 31.519650 41.537320 41.558004 41.567461 29.117500 29.117767 29.117661 22.045428 22.044884 22.045209 22.045449 15.958735 15.957354 15.955945 15.958178 15.958003 15.956860 15.953946 15.957084 15.955139 15.953758 15.955195 2.187477 2.468877 2.058753 2.583328 1.995714 2.260319 2.052476 1.670429 1.616586 1.655363 1.667065 1.632187 1.413977 1.683447 1.814933 1.441921 1.558549 1.495718 1.678640 1.533734 1.239470 1.548569 1.413187 1.489158 1.161870 1.642809 1.674341 1.260427 1.238720 1.184321 1.745146 1.241519 1.662478 1.519765 1.310774 1.444635 1.677149 1.438657 1.270957 1.919415 1.446043 1.625463 1.900628 2.368935 2.054777 2.217062 1.842144 1.772816 2.338234 1.896565 2.091327 2.201407 1.641353 1.669164 1.904492 1.740374 1.710049 1.615632 1.366776 1.235871 1.508624 1.325738 1.307423 1.716428 1.459459 1.540067 1.059494 1.289941 2.032102 1.456673 1.363718 1.698978 1.141504 1.415060 1.426515 1.170434 1.282250 1.416140 1.468495 1.572028 1.327172 1.412264 1.931720 1.600671 1.643579 1.324444 1.655540 1.660972 1.656609 1.382146 1.785768 1.339387 2.158283 2.038896 1.845720 1.708613 1.818106 2.037192 1.676792 2.077493 1.771935 1.668015 2.322851 2.383408 2.176472 1.776549 1.856130 1.882611 2.013057 2.208477 2.018136 2.837863 2.618603 2.329005 2.836012 2.040569 2.628079 2.741988 2.692658 2.110477 3.015736 2.283323 2.050511 2.207579 2.199904 2.221413 2.377038 2.439315 2.395837 2.153011 2.628830 2.765760 2.624375 2.566516 2.543679 2.911955 2.858721 2.685072 2.850695 2.868679 2.969192 2.977170 2.901592 2.849365 2.710496 2.832202 2.882117 2.983171 2.836663 2.731688 2.957564 2.764053 2.771198 2.718346 2.577468 2.620285 2.685028 2.664366 2.631218 2.609910 3.002225 2.784121 2.740925 2.858437 2.785687 2.730330 2.887900 2.661549 2.883016 3.585586 3.868107 4.047692 4.069896 5.174743 5.170496 5.199592 57.404243 57.407009 57.402905 57.394551 57.409790 57.398939 57.396844 57.389109 57.386086 57.392611 57.391269 80.071894 80.074087 80.071726 80.070839 105.844552 105.843037 105.845450 8.683461143332D+02 PT10597.900S 2018-02-21T08:23:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.225957 -0.234866 -0.233487 -0.235938 -0.217434 -0.453101 -0.613367 0.019680 0.313539 0.147504 0.232293 -0.661199 -0.606850 0.379617 -0.853819 -0.411359 0.181276 -0.808873 0.316320 0.231754 0.297751 0.249182 0.246925 0.273398 0.247011 0.351867 0.320959 0.314583 0.253017 0.222774 0.238720 0.239606 0.252443 0.226031 0.00000 -14.05283 -14.05126 -10.05353 -10.03028 -10.01923 -9.97508 -9.96937 -9.96157 -9.96016 -9.93083 -9.89867 -9.89480 -9.88667 -0.99901 -0.95996 -0.93284 -0.91525 -0.89121 -0.87403 -0.85365 -0.75073 -0.71033 -0.68060 -0.67104 -0.66262 -0.63571 -0.60929 -0.59874 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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 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 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|34 H 1S|2S 1.13252 0.85919 0.97012 0.86904 1.26233 1.07060 1.04354 0.44599 0.30067 0.33572 1.13251 0.85919 0.97182 0.86189 1.04078 1.24832 1.09337 0.26439 0.43045 0.37045 1.13252 0.85920 0.97133 0.87370 1.13724 0.99758 1.23506 0.31480 0.37546 0.36946 1.15914 0.83110 0.81911 0.71539 0.98997 1.01164 1.09589 0.12027 0.17541 0.30230 1.15922 0.83100 0.82697 0.70749 0.99777 1.00646 1.07838 0.12994 0.17721 0.28251 1.15911 0.83114 0.82028 0.75594 0.95754 1.13795 1.02497 0.09379 0.40656 0.24795 1.15905 0.83131 0.81712 0.75953 1.01242 0.98342 1.16036 0.25296 0.21339 0.46650 1.17408 0.81421 0.73690 0.34362 0.84438 0.90901 0.90694 0.00631 -0.00436 0.16387 1.17437 0.81413 0.77246 0.22060 0.81465 0.88209 0.85673 0.01318 0.00219 0.10004 1.17446 0.81396 0.78342 0.23949 0.84413 0.86365 0.80383 0.11703 0.11794 0.12935 1.17442 0.81443 0.78835 0.13646 0.85263 0.83357 0.82588 0.05860 0.14460 0.13598 1.17421 0.81436 0.73103 0.72780 0.98242 0.83283 0.88490 0.23949 0.11962 0.15659 1.17424 0.81435 0.73582 0.70427 0.86802 0.85041 0.97373 0.12889 0.14139 0.20737 1.17453 0.81405 0.77480 0.31493 0.82349 0.74657 0.94350 -0.05836 0.16371 -0.06443 1.17417 0.81429 0.72614 0.71902 0.92595 0.93555 0.87935 0.18343 0.23158 0.18169 1.17426 0.81411 0.73508 0.53165 0.90273 0.87276 0.88617 0.15159 0.32263 0.09362 1.17464 0.81393 0.78693 0.35224 0.86562 0.69538 0.89509 0.06321 0.17740 0.02059 1.17423 0.81427 0.72804 0.71136 0.93064 0.92353 0.87139 0.22537 0.24146 0.16059 0.48392 0.18866 0.50916 0.24721 0.49881 0.19935 0.50993 0.25471 0.50849 0.24093 0.50311 0.22339 0.50862 0.24271 0.47297 0.15005 0.49180 0.16677 0.50221 0.22127 0.51120 0.29076 0.50292 0.23952 0.51351 0.21142 0.50382 0.25345 0.50633 0.24467 0.50996 0.27685 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.289722 -0.273177 -0.266345 -0.220228 -0.196953 -0.435239 -0.656065 0.105037 0.349545 0.112741 0.235093 -0.663242 -0.598482 0.367220 -0.771178 -0.484599 0.154965 -0.780886 0.327412 0.243630 0.301835 0.235362 0.250580 0.273493 0.248665 0.376985 0.341436 0.276522 0.198039 0.257560 0.275070 0.242736 0.248995 0.213195 0.00000 -9.69663826e-01 1.38764292e+00 5.71136504e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4646 3.5270 1.4517 4.5411 -139.4183 -101.6752 -102.7603 -6.8152 3.6260 1.8317 -24.8004 12.9428 11.8576 -6.8152 3.6260 1.8317 -108.0162 71.1591 43.6190 -27.4410 -29.0980 1.3746 21.9865 22.6507 42.4385 0.0889 -6113.5038 -1072.5425 -1050.1904 -407.7168 286.9383 -302.4808 -292.9904 19.0855 -274.4341 -941.2438 -965.5659 -382.5227 -40.6866 -7.9132 -130.1900 0 -872.3983076 6.573E-9 2.408E-5 -18.4384846,9.6226487,8.8158359,-5.0669208,2.6958761,1.3618155 C01 [X(C11H16N4O3)] -0.9696638 1.3876429 0.5711365 @ 0.000004310 -0.000036899 -0.000056436 -0.000032762 -0.000002516 0.000024202 0.000013513 0.000002744 -0.000027174 -0.000012251 -0.000043890 0.000008652 -0.000011102 -0.000001738 -0.000029435 -0.000032057 0.000026059 -0.000014031 0.000015175 0.000004582 -0.000008376 0.000000689 -0.000014570 -0.000029695 0.000010089 -0.000006294 0.000017777 0.000002598 0.000048223 0.000122344 0.000042692 0.000038503 -0.000064383 -0.000005759 0.000012571 0.000024687 -0.000024959 0.000013616 -0.000039213 0.000029777 -0.000010931 0.000006454 -0.000015044 0.000051713 -0.000021774 0.000006208 -0.000009027 0.000001861 0.000015934 0.000010159 0.000061102 -0.000011095 0.000020585 -0.000027463 0.000000043 0.000001115 -0.000003523 0.000006721 -0.000003519 -0.000009806 -0.000001647 0.000002089 -0.000001172 -0.000005958 0.000000724 0.000000774 0.000004038 -0.000026601 0.000000758 0.000008168 -0.000001125 0.000007160 0.000006275 0.000018917 0.000031395 0.000017530 -0.000005416 0.000002619 -0.000006716 0.000004640 -0.000005134 0.000015144 -0.000032654 0.000037092 -0.000004188 0.000001593 -0.000000524 -0.000018894 -0.000011797 -0.000000695 -0.000008344 -0.000008310 -0.000006947 -0.000011461 -0.000006706 -0.000006291 0.000004476 -0.000014291 -0.000003292 -0.000001142 -0.000021549 0.000008487 236.14269999999988 AuxInfo=1/0/N:15,18,12,13,16,14,17,8,9,10,11,7,6,4,5,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:34O1O1O1NNNNC3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s1s5s8;s2s4s5;s4;s5;s6;s14;s14;s3s16;s17;s6;s12;s12;s12;s13;s13;s13;s7;s7;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000259224 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.14269999999988 0 1 AuxInfo=1/0/N:15,18,12,13,16,14,17,8,9,10,11,7,6,4,5,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:34O1O1O1NNNNC3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s1s5s8;s2s4s5;s4;s5;s6;s14;s14;s3s16;s17;s6;s12;s12;s12;s13;s13;s13;s7;s7;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18648.inp" -scrdir="/scratch/" chk=000259224-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 000259224 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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| 0.000189 0.000046 0.052963 0.013299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.946074e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1349.6614008597 212 496 212 67 67 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.14269999999988 AuxInfo=1/0/N:15,18,12,13,16,14,17,8,9,10,11,7,6,4,5,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:34O1O1O1NNNNC3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s1s5s8;s2s4s5;s4;s5;s6;s14;s14;s3s16;s17;s6;s12;s12;s12;s13;s13;s13;s7;s7;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694250 0.000000 6.869532 9.002766 0.000000 4.113098 2.349062 6.834037 0.000000 2.357775 2.336806 7.664491 2.395085 0.000000 2.736375 5.546916 4.369002 3.755415 3.706542 0.000000 4.819684 4.728164 4.876641 2.380442 4.170509 2.944291 0.000000 2.395800 4.131932 5.318941 2.425244 2.443443 1.421746 2.440798 0.000000 3.651309 3.634895 5.543356 1.405042 2.798963 2.493468 1.375880 1.403558 0.000000 1.275140 3.661170 6.550792 2.840437 1.430643 2.412457 3.754836 1.451074 2.480677 0.000000 3.654423 1.264724 7.839215 1.425660 1.399384 4.282256 3.709921 2.867771 2.484697 2.507251 0.000000 5.589214 2.758608 7.450764 1.476926 3.732951 4.997262 2.801034 3.783601 2.504564 4.317016 2.469385 0.000000 2.808942 2.754484 8.957710 3.742203 1.480686 4.916127 5.648930 3.806094 4.279134 2.504318 2.450762 4.919622 0.000000 3.955695 6.587549 2.991723 4.594480 4.912811 1.387331 3.182726 2.538166 3.234621 3.672551 5.339520 5.632249 6.156262 0.000000 4.742944 7.944866 2.881163 5.985205 6.122475 2.435038 4.441924 3.819310 4.605677 4.773157 6.682545 7.024292 7.255944 1.513663 0.000000 4.793445 6.613547 2.427187 4.536975 5.284135 2.438968 2.981837 3.033290 3.287604 4.272182 5.447483 5.334056 6.599788 1.400458 2.571897 0.000000 6.187662 7.931941 1.280049 5.818843 6.720800 3.804311 4.041783 4.492765 4.617933 5.726366 6.812183 6.415696 8.027650 2.536901 3.078423 1.462977 0.000000 7.098215 8.208762 2.434637 6.222306 7.306280 4.972044 4.670277 5.349752 5.254148 6.518734 7.223504 6.594113 8.587567 3.865822 4.582251 2.543519 1.533939 0.000000 2.328119 5.940892 4.984307 4.415155 3.871672 1.028304 3.858419 2.045464 3.285660 2.474955 4.700105 5.744303 4.863528 2.064704 2.547430 3.315922 4.586445 5.829988 0.000000 6.095393 3.535275 7.029871 2.137071 4.394046 5.212325 2.804487 4.116124 2.817152 4.829885 3.218714 1.104894 5.621927 5.597970 7.029245 5.030848 5.936674 5.893180 6.077857 0.000000 5.977763 2.191829 8.469802 2.081852 3.839408 5.823524 3.874179 4.504780 3.380100 4.737409 2.444763 1.099907 4.762180 6.561864 7.972853 6.285502 7.393954 7.494498 6.491720 1.795325 0.000000 6.077240 3.475526 7.629119 2.143075 4.367455 5.261040 2.818885 4.189419 2.859519 4.838890 3.185987 1.106148 5.564887 5.881235 7.155817 5.684322 6.714977 7.010413 5.976016 1.813660 1.788844 0.000000 3.587976 2.719244 9.374155 4.081464 2.126746 5.596800 6.133520 4.429278 4.779573 3.232446 2.737211 5.099968 1.102003 6.725326 7.913434 6.984734 8.355556 8.735742 5.649432 5.682377 4.790558 5.891527 0.000000 2.266429 3.827673 8.895578 4.482886 2.088087 4.794962 6.089831 3.942200 4.731279 2.499086 3.348038 5.787269 1.099579 6.037651 6.975929 6.637270 8.054373 8.721886 4.540833 6.445759 5.750240 6.399344 1.811735 0.000000 3.544507 2.745506 9.725680 4.067129 2.128472 5.567496 6.070418 4.441900 4.751987 3.228184 2.743032 5.085957 1.102342 6.873985 7.930659 7.378943 8.826661 9.430638 5.471207 5.935424 4.805552 5.584403 1.788325 1.808167 0.000000 4.989762 5.632036 3.884657 3.295412 4.788343 2.649421 1.026344 2.657720 2.072250 4.097611 4.540418 3.795674 6.257972 2.470782 3.628136 2.207110 3.149125 3.960773 3.604284 3.661666 4.867914 3.815497 6.765093 6.557164 6.766842 0.000000 5.705950 4.831938 5.467912 2.593033 4.749101 3.957711 1.016329 3.362951 2.096853 4.570124 4.013101 2.433875 6.198658 4.138201 5.347548 3.777424 4.637807 5.056559 4.854102 2.316973 3.528969 2.231899 6.616062 6.766261 6.522146 1.756097 0.000000 5.412184 8.694837 2.433131 6.756938 6.862952 3.283028 5.205548 4.608226 5.397120 5.512527 7.443024 7.769774 7.953849 2.163930 1.100017 2.788188 2.854992 4.274454 3.412696 7.658170 8.714508 7.978738 8.522788 7.628413 8.713250 4.329854 6.082313 0.000000 4.313201 8.007046 3.961895 6.237373 6.004470 2.510537 4.985330 3.920489 4.920265 4.597704 6.747371 7.406131 6.989409 2.170025 1.106079 3.455436 4.135741 5.608155 2.160215 7.555557 8.288582 7.529641 7.731204 6.577171 7.617357 4.314703 5.935554 1.810203 0.000000 5.542520 8.403966 2.824619 6.310056 6.738140 3.057902 4.472197 4.363253 4.908585 5.454245 7.156207 7.200968 7.948061 2.167500 1.104477 3.015748 3.282964 4.811516 3.240506 7.199411 8.210184 7.174302 8.653072 7.744488 8.531996 3.588927 5.262912 1.754616 1.793456 0.000000 4.594995 5.791995 3.364505 3.814048 4.673750 2.669586 2.666833 2.721705 2.767123 3.883816 4.698599 4.566177 5.993564 2.146436 3.537362 1.096905 2.188006 2.662605 3.625565 4.188727 5.448249 5.078135 6.253491 6.156868 6.800894 2.222081 3.393629 3.796180 4.285461 4.034716 0.000000 7.143868 8.477740 2.982197 6.674091 7.476794 5.307975 5.405480 5.682397 5.765442 6.681921 7.513220 7.154585 8.643675 4.244853 4.922281 3.012679 2.169181 1.107414 6.083164 6.460744 7.973650 7.695386 8.705593 8.705117 9.566664 4.753837 5.871421 4.454692 5.862676 5.342973 3.030907 0.000000 8.125490 9.158553 2.575331 7.111086 8.334735 5.866827 5.383304 6.314801 6.137068 7.542853 8.191782 7.354062 9.645845 4.678487 5.184234 3.433815 2.167630 1.101904 6.710825 6.598957 8.280494 7.676274 9.807435 9.792942 10.462441 4.624732 5.651443 4.797243 6.259718 5.232500 3.679540 1.786620 0.000000 6.979621 7.463845 3.298884 5.530835 6.832644 4.984930 4.148211 5.069892 4.737325 6.234431 6.571814 5.740768 8.135218 4.102304 5.096456 2.702777 2.206710 1.104919 5.932719 4.950499 6.600376 6.202872 8.217557 8.399517 8.940336 3.631808 4.393749 4.987548 6.081931 5.322910 2.412638 1.784300 1.806473 0.000000 C11H16N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.14269999999988 AuxInfo=1/0/N:15,18,12,13,16,14,17,8,9,10,11,7,6,4,5,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:34O1O1O1NNNNC3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s1s5s8;s2s4s5;s4;s5;s6;s14;s14;s3s16;s17;s6;s12;s12;s12;s13;s13;s13;s7;s7;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7188510 0.2382663 0.1980851 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= 9870 NPrTT= 50512 LenC2= 8823 LenP2D= 28558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.55D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -871.900185564065 -870.704115104046 1.196070460019 -871.707763438531 -1.003648334485 -872.094110923654 -0.386347485123 -872.345873541715 -0.251762618061 -872.388500058229 -0.042626516514 -872.396424316757 -0.007924258528 -872.397768818530 -0.001344501773 -872.398109742108 -0.000340923577 -872.398144204768 -0.000034462660 -872.398160254253 -0.000016049485 -872.398265111750 -0.000104857497 -872.398264842601 0.000000269149 -872.398265460035 -0.000000617434 -872.398265534891 -0.000000074856 -872.398265592560 -0.000000057668 -872.398265594708 -0.000000002148 -872.398265594853 -0.000000000146 -872.398265594900 -0.000000000046 -872.398265594900 0.000000000000 -872.398265595 20 8.683464866363e+02 -4.735533053508e+03 1.645126900417e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736105. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 6.17D+02 1.91D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 2.09D+02 2.35D+00. 102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 5.43D-01 5.70D-02. 102 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 2.99D-04 1.48D-03. 71 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 3.31D-08 1.63D-05. 8 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 2.82D-12 1.76D-07. 2 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 8.90D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.869 3.902 174.424 -3.205 1.032 109.400 452.836 10.700 374.208 -12.909 -8.633 187.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2386S 2018-02-21T08:33:57.000+01:00 -18.75814 -18.74830 -18.72306 -14.08688 -14.06835 -14.05282 -14.05124 -10.05353 -10.03025 -10.01921 -9.97508 -9.96936 -9.96156 -9.96014 -9.93083 -9.89866 -9.89479 -9.88667 -0.99900 -0.95995 -0.93283 -0.91525 -0.89120 -0.87402 -0.85364 -0.75072 -0.71032 -0.68060 -0.67104 -0.66262 -0.63571 -0.60928 -0.59873 -0.57600 -0.54244 -0.51315 -0.49735 -0.48921 -0.46557 -0.46085 -0.44989 -0.43487 -0.42448 -0.41930 -0.40050 -0.39572 -0.38867 -0.37911 -0.37378 -0.37140 -0.36983 -0.36193 -0.35866 -0.35592 -0.34945 -0.34420 -0.33139 -0.31712 -0.30835 -0.29190 -0.26006 -0.24965 -0.24082 -0.22429 -0.21970 -0.18226 -0.17882 -0.07313 -0.06284 -0.03959 0.01617 0.02998 0.04928 0.05270 0.06529 0.07976 0.08374 0.09062 0.09498 0.10409 0.10692 0.12167 0.13350 0.13858 0.14515 0.14657 0.14937 0.15639 0.16180 0.17047 0.17296 0.17391 0.18171 0.18327 0.18491 0.19239 0.20905 0.21577 0.22630 0.23837 0.24090 0.24669 0.25099 0.25272 0.25616 0.26977 0.27576 0.27985 0.28871 0.29419 0.29603 0.29866 0.30776 0.31911 0.32837 0.33652 0.33736 0.34869 0.35499 0.37049 0.38427 0.38837 0.40082 0.40535 0.41495 0.42942 0.43330 0.44260 0.44620 0.46326 0.47076 0.47944 0.49147 0.50600 0.50696 0.52606 0.54172 0.55183 0.55864 0.56355 0.58683 0.61073 0.61839 0.63935 0.66381 0.69507 0.70801 0.71158 0.75368 0.76233 0.77876 0.78928 0.80106 0.80791 0.81974 0.82427 0.85926 0.86265 0.86965 0.88384 0.89772 0.90778 0.91562 0.93729 0.94642 0.96585 0.99255 1.00611 1.01652 1.02789 1.03981 1.05624 1.07809 1.08181 1.08328 1.09713 1.10572 1.10705 1.13672 1.14505 1.16363 1.18544 1.20893 1.25281 1.26060 1.31850 1.36643 1.38602 1.41499 1.45258 1.52180 1.66915 1.67663 1.70573 22.29242 22.37473 22.39545 22.52731 22.53919 22.54871 22.56544 22.62391 22.62809 22.68591 22.70821 31.43745 31.46949 31.50199 31.51966 41.53733 41.55801 41.56747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.289811 -0.273209 -0.266400 -0.220582 -0.197243 -0.435104 -0.655978 0.105054 0.349803 0.113036 0.235254 -0.663313 -0.598469 0.367079 -0.771140 -0.484479 0.155003 -0.780912 0.327392 0.243630 0.301849 0.235398 0.250587 0.273469 0.248657 0.376950 0.341420 0.276506 0.198038 0.257547 0.275044 0.242730 0.248994 0.213198 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 O O O N N N N C C C C C C C C C C C -0.289811 -0.273209 -0.266400 -0.220582 -0.197243 -0.107712 0.062391 0.105054 0.349803 0.113036 0.235254 0.117564 0.174244 0.367079 -0.039049 -0.209435 0.155003 -0.075990 0.00000 -7.52184821e-01 1.46503609e+00 -6.92415705e-01 2.47869495e+02 3.90151559e+00 1.74423693e+02 -3.20534466e+00 1.03191362e+00 1.09399947e+02 -8.7081 -5.3709 -0.0008 -0.0007 -0.0007 5.5696 35.6999 51.6726 59.8901 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6620 51.6560 59.8706 62.1891 85.7719 90.2241 104.1187 114.0609 117.3553 142.9030 181.7937 200.7247 218.0115 226.9827 237.3780 290.5234 306.3718 321.3731 337.6851 367.6429 375.1171 392.6634 398.2559 407.4939 449.5552 452.9382 501.5782 517.2145 542.0571 597.7477 613.4318 619.6255 638.1924 649.0540 661.1039 704.4563 730.6435 752.4887 833.0257 874.1008 912.2385 929.9371 952.8286 995.4569 1020.0847 1021.8485 1040.5910 1051.0260 1074.1758 1123.6726 1131.1796 1146.9974 1179.9953 1203.3379 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1.0397 1.0328 1.1027 1.0965 1.0977 1.1024 1.0994 1.0962 1.0970 1.0896 1.1024 1.0587 1.0750 1.0920 0.0034 0.0047 0.0059 0.0032 0.0124 0.0076 0.0155 0.0082 0.0316 0.0506 0.0790 0.0555 0.0542 0.0801 0.1461 0.1890 0.1740 0.1858 0.2144 0.2646 0.2917 0.1310 0.4953 0.4368 0.8487 0.5265 0.8423 0.2016 0.4258 0.6739 0.6695 1.0193 1.7289 0.4655 0.9828 2.9332 2.7354 1.5451 1.4348 0.5982 1.5277 1.7029 1.3356 1.1207 1.0484 0.9804 1.0210 1.7443 1.2578 0.9643 0.9857 1.7371 1.8649 3.1806 2.7084 3.3017 5.5943 2.3723 4.1029 1.3593 2.5090 1.5162 1.4190 1.6435 1.3595 1.3555 1.3889 1.3740 1.8370 1.3527 1.3682 2.2735 1.4710 3.0198 8.5392 10.8988 6.9563 6.6998 2.8757 4.7384 5.4256 5.4222 5.4724 5.5251 6.1089 6.0782 6.1136 6.2667 6.2715 6.2809 6.2948 6.2601 6.4061 7.2723 7.5391 8.5831 2.6849 2.5509 2.0523 1.8627 1.8032 1.9309 0.3783 0.4198 11.5926 5.4419 2.8824 4.6914 7.8988 2.1037 5.2838 4.2320 1.7716 6.7318 11.8857 10.0513 16.7107 51.1611 17.8870 20.1028 9.6007 15.4450 11.9138 118.4115 1.1264 28.5404 44.1301 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