Gaussian 09 GINC-KIMIK2064 CBGUSER 000133109 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.18609999999984 0 1 AuxInfo=1/0/N:21,18,19,16,12,11,10,17,14,15,8,9,7,13,20,6,5,3,4,1,2/E:(2,3)(6,7)(9,10)(11,12)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1,21.1/rA:37O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s3;;;s7s9;s7s8;s8s9;s3s4;s1s8;s2s9;s13;s5s16;s14;s15;s4s5s6;s17;s10;s11;s12;s3;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21026.inp" -scrdir="/scratch/" chk=000133109.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000133109 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 13 14 15 16 16 17 18 18 18 19 19 19 21 21 21 14 15 7 13 25 13 20 17 20 20 36 37 10 11 11 12 14 10 12 15 22 23 24 16 18 19 17 26 21 27 28 29 30 31 32 33 34 35 1.2471 1.2473 1.4108 1.4082 1.0167 1.3532 1.3467 1.3492 1.3468 1.4119 1.0106 1.0106 1.3948 1.3948 1.3949 1.3949 1.4543 1.395 1.3948 1.4543 1.0857 1.0878 1.0857 1.3839 1.5249 1.5249 1.3798 1.0839 1.4918 1.093 1.0931 1.0947 1.0931 1.093 1.0948 1.0946 1.0949 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 7 7 13 13 17 20 20 36 3 3 10 11 11 12 10 10 12 7 7 9 7 7 8 8 8 9 3 3 4 1 1 8 2 2 9 13 13 17 5 5 16 14 14 14 27 27 28 15 15 15 30 30 31 4 4 5 17 17 17 33 33 34 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 13 25 25 20 20 36 37 37 10 11 11 12 14 14 12 15 15 9 22 22 8 23 23 9 24 24 4 16 16 8 18 18 9 19 19 17 26 26 16 21 21 27 28 29 28 29 29 30 31 32 31 32 32 5 6 6 33 34 35 34 35 35 132.6161 113.5983 113.0541 115.2622 114.9629 119.4443 119.456 121.0996 120.0085 119.9885 120.0031 119.9937 119.9844 120.0219 119.9967 119.9912 120.0121 120.0002 118.9525 121.0416 120.0029 119.3615 120.6355 120.0034 120.9977 118.9989 119.136 117.719 123.145 121.4554 118.2774 120.2672 121.4566 118.2697 120.2737 115.9411 122.207 121.852 123.7478 116.7142 119.538 110.2631 110.2658 109.0508 111.2959 107.9444 107.9359 110.2501 110.2815 109.0525 111.2854 107.9574 107.9293 126.941 116.5306 116.5284 110.3553 111.0607 110.3618 107.9527 109.0864 107.9447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 13 13 25 25 7 7 25 25 20 20 13 13 20 20 17 17 36 36 37 37 3 3 11 11 3 3 10 10 12 12 14 14 11 11 14 14 11 11 12 12 12 12 15 15 10 10 15 15 10 10 12 12 3 3 4 4 1 1 1 8 8 8 2 2 2 9 9 9 13 13 26 26 5 5 5 16 16 16 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 7 7 7 7 13 13 13 13 13 13 20 20 17 17 20 20 20 20 20 20 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 21 21 21 21 21 21 10 11 10 11 4 16 4 16 3 16 5 6 16 21 4 6 4 5 4 5 9 22 9 22 8 23 8 23 7 23 7 23 9 24 9 24 1 18 1 18 7 22 7 22 8 24 8 24 2 19 2 19 17 26 17 26 27 28 29 27 28 29 30 31 32 30 31 32 5 21 5 21 33 34 35 33 34 35 29.9563 -150.0604 -160.7388 19.2445 30.043 -149.946 -139.3061 40.7049 179.9978 -0.0138 -0.007 179.9867 0.0103 179.9991 0.0087 -179.9849 -0.0648 179.9295 -179.9706 0.0237 179.9923 0.8578 0.009 -179.1255 -179.982 0.0885 0.0013 -179.9283 -0.007 179.9217 -179.9723 -0.0436 0.0023 -179.9918 179.9676 -0.0265 -0.0556 179.9613 179.9791 -0.004 -0.0137 179.1024 179.9783 -0.9056 0.008 -179.9977 -179.984 0.0103 179.9861 0.011 -0.0219 -179.997 -179.9813 0.0545 0.0301 -179.934 -118.3114 118.3899 0.0437 61.6722 -61.6265 -179.9727 -117.9439 118.7689 0.4204 62.0321 -61.2552 -179.6037 -0.0284 179.9831 179.9359 -0.0526 -119.6527 0.0278 119.7026 60.3367 -179.9829 -60.3081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10656 LenP2D= 33733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.91D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00437 0.00512 0.00817 0.00875 0.01067 0.01293 0.01375 0.01449 0.01538 0.01568 0.01724 0.01904 0.01941 0.02042 0.02116 0.02151 0.02157 0.02159 0.02175 0.02188 0.02258 0.02333 0.02366 0.02388 0.02757 0.02962 0.03488 0.06968 0.07141 0.07259 0.07298 0.07358 0.07435 0.15259 0.15881 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16044 0.16085 0.16138 0.16219 0.16282 0.16436 0.23148 0.23447 0.23519 0.23710 0.24220 0.24332 0.24994 0.24999 0.25000 0.25000 0.25006 0.25013 0.25051 0.25164 0.25297 0.26531 0.29737 0.29904 0.33726 0.34252 0.34269 0.34289 0.34291 0.34374 0.34464 0.34467 0.34485 0.34496 0.35064 0.35167 0.35385 0.35558 0.36961 0.37703 0.41006 0.42491 0.42728 0.44116 0.44910 0.45237 0.45883 0.45895 0.45968 0.46436 0.46521 0.46698 0.47648 0.48660 0.51904 0.54023 0.55052 0.55612 0.65437 0.84302 0.84585 RFO step: Lambda=-2.40278220D-07. 1 2 3 0.00174560 0.00000376 0.00000000 0.00000174 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.39318 2.39244 2.67351 2.63982 1.93129 2.58066 2.59629 2.59128 2.59532 2.59923 1.91948 1.92060 2.68762 2.67817 2.67674 2.67112 2.84926 2.67541 2.67915 2.84795 2.06054 2.07501 2.06761 2.69726 2.87707 2.88175 2.66751 2.06785 2.85835 2.08987 2.08955 2.07915 2.09034 2.09015 2.07936 2.08927 2.07969 2.08942 2.29406 1.99732 1.99180 2.02372 2.02561 2.09247 2.06963 2.12108 2.16109 2.04506 2.07704 2.08728 2.05704 2.13886 2.10396 2.11674 2.06248 2.09394 2.05426 2.13499 2.11388 2.12134 2.04797 2.09027 2.13441 2.05851 2.09329 2.06722 2.12268 2.09996 2.11023 2.07300 2.10300 2.10544 2.07475 2.05661 2.11939 2.10718 2.12302 2.03751 2.12266 1.93623 1.93786 1.90543 1.86908 1.90669 1.90800 1.93430 1.93461 1.90347 1.87503 1.90780 1.90826 2.21472 2.03753 2.03094 1.93911 1.91203 1.93918 1.89996 1.87309 1.89940 0.00846 -3.13448 -3.13541 0.00483 0.00224 -3.13916 -3.13708 0.00470 3.14038 -0.00141 0.00229 -3.14034 -0.00047 3.14122 -0.00136 3.14127 -0.00085 3.13982 -3.13909 0.00158 3.13970 -0.00186 -0.00051 3.14112 -3.14018 0.00174 0.00012 -3.14114 0.00017 3.14145 -3.14050 0.00077 -0.00008 3.14117 3.14055 -0.00139 -0.00143 3.13981 3.14110 -0.00084 0.00061 -3.14102 -3.14058 0.00098 -0.00031 -3.14157 3.14089 -0.00037 3.13815 -0.00498 -0.00305 3.13701 3.14123 -0.00010 -0.00017 -3.14150 -2.09037 2.11654 0.01176 1.05158 -1.02470 -3.12947 -2.10048 2.10235 0.00054 1.04265 -1.03770 -3.13951 0.00116 -3.14053 -3.14069 0.00080 -2.10424 -0.00436 2.09487 1.03745 3.13733 -1.04663 -0.00007 -0.00005 -0.00005 -0.00004 0.00002 0.00000 -0.00008 0.00003 -0.00003 0.00007 -0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00009 0.00006 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00007 0.00005 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00004 -0.00003 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00004 0.00003 -0.00004 0.00000 0.00013 -0.00004 0.00004 -0.00006 -0.00001 0.00001 0.00002 -0.00001 0.00005 -0.00008 0.00003 0.00000 0.00003 0.00005 -0.00005 0.00001 0.00002 0.00002 -0.00007 -0.00006 0.00005 0.00003 -0.00003 0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00004 -0.00003 -0.00008 0.00005 0.00002 0.00024 -0.00016 -0.00007 -0.00001 -0.00001 0.00001 0.00005 0.00002 -0.00007 0.00000 0.00010 -0.00011 0.00007 0.00004 -0.00011 -0.00004 -0.00001 0.00005 0.00015 -0.00009 -0.00006 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00004 -0.00007 0.00003 -0.00006 0.00003 -0.00003 -0.00013 0.00010 0.00008 -0.00004 0.00000 0.00002 -0.00016 0.00006 0.00011 -0.00002 0.00006 -0.00004 0.00002 -0.00004 -0.00004 0.00007 -0.00006 0.00006 -0.00121 -0.00075 -0.00096 -0.00051 0.00087 0.00031 0.00063 0.00007 -0.00034 0.00024 -0.00017 0.00030 0.00023 -0.00030 -0.00006 -0.00053 -0.00038 0.00004 0.00008 0.00050 0.00025 0.00026 -0.00021 -0.00019 -0.00033 -0.00034 0.00010 0.00009 0.00010 0.00011 -0.00006 -0.00005 -0.00019 0.00011 -0.00002 0.00028 0.00019 0.00012 0.00002 -0.00005 0.00013 0.00011 0.00014 0.00012 0.00007 -0.00021 0.00006 -0.00022 0.00000 0.00055 0.00001 0.00056 0.00048 0.00059 -0.00009 0.00002 -0.00008 0.00010 -0.00001 -0.00001 0.00017 0.00006 0.00014 0.00036 0.00020 -0.00041 -0.00019 -0.00035 -0.00016 0.00040 -0.00027 0.00029 0.00018 0.00025 0.00027 -0.00036 -0.00028 -0.00027 -0.00011 -0.00007 -0.00010 -0.00004 0.00004 0.00000 -0.00019 0.00005 -0.00002 0.00013 0.00001 -0.00003 -0.00015 0.00000 -0.00007 0.00005 0.00005 -0.00007 -0.00003 0.00008 0.00005 0.00001 -0.00005 -0.00011 -0.00010 -0.00010 -0.00016 -0.00008 0.00005 0.00001 0.00001 -0.00008 -0.00002 0.00005 -0.00007 0.00000 -0.00006 -0.00003 -0.00006 -0.00005 0.00012 -0.00013 0.00001 0.00016 -0.00007 -0.00008 -0.00026 0.00024 0.00001 0.00004 -0.00012 0.00009 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00002 -0.00003 0.00008 -0.00005 -0.00008 0.00029 -0.00022 -0.00029 0.00013 0.00016 0.00002 0.00008 -0.00010 -0.00006 0.00003 0.00003 -0.00007 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0.00001 -0.00007 -0.00017 -0.00002 -0.00019 -0.00004 -0.00114 0.00020 -0.00113 0.00021 0.00007 0.00012 0.00001 0.00007 0.00014 0.00000 0.00020 0.00005 -0.00066 0.00391 -0.00071 0.00385 0.00121 0.00172 0.00089 0.00140 0.00088 0.00119 0.00101 -0.00047 -0.00016 -0.00034 0.00009 0.00024 0.00049 -0.00448 -0.00433 -0.00408 -0.00055 -0.00069 -0.00106 -0.00119 0.00004 0.00002 0.00010 0.00017 0.00015 0.00024 2.39312 2.39239 2.67345 2.63981 1.93129 2.58066 2.59622 2.59128 2.59533 2.59929 1.91948 1.92058 2.68749 2.67816 2.67671 2.67110 2.84935 2.67534 2.67915 2.84808 2.06054 2.07502 2.06758 2.69716 2.87691 2.88159 2.66740 2.06780 2.85837 2.08990 2.08957 2.07907 2.09035 2.09021 2.07929 2.08928 2.07964 2.08939 2.29403 1.99722 1.99193 2.02363 2.02559 2.09255 2.06962 2.12102 2.16106 2.04514 2.07698 2.08731 2.05690 2.13897 2.10404 2.11673 2.06241 2.09397 2.05432 2.13490 2.11392 2.12147 2.04780 2.09015 2.13469 2.05835 2.09315 2.06726 2.12278 2.09996 2.11033 2.07289 2.10294 2.10547 2.07477 2.05658 2.11943 2.10718 2.12304 2.03747 2.12268 1.93622 1.93780 1.90573 1.86887 1.90664 1.90801 1.93452 1.93443 1.90366 1.87489 1.90792 1.90806 2.21475 2.03752 2.03092 1.93909 1.91204 1.93923 1.89995 1.87303 1.89944 0.00528 -3.13730 -3.13586 0.00475 0.00516 -3.13655 -3.13689 0.00459 3.13996 -0.00151 0.00112 -3.14063 -0.00101 3.14082 0.00013 -3.14130 0.00018 -3.14156 -3.14024 0.00121 3.13983 -0.00178 -0.00076 3.14082 -3.14031 0.00169 0.00034 -3.14084 0.00017 3.14137 -3.14049 0.00071 -0.00025 3.14114 3.14036 -0.00142 -0.00258 3.14000 3.13998 -0.00063 0.00068 -3.14090 -3.14056 0.00104 -0.00017 -3.14158 3.14109 -0.00032 3.13750 -0.00107 -0.00376 3.14086 -3.14075 0.00161 0.00072 -3.14010 -2.08949 2.11772 0.01277 1.05111 -1.02486 -3.12982 -2.10039 2.10259 0.00104 1.03817 -1.04203 3.13960 0.00061 -3.14122 3.14144 -0.00039 -2.10420 -0.00434 2.09497 1.03762 3.13748 -1.04639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000022 0.009227 0.001745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.502658e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 13 14 15 16 16 17 18 18 18 19 19 19 21 21 21 14 15 7 13 25 13 20 17 20 20 36 37 10 11 11 12 14 10 12 15 22 23 24 16 18 19 17 26 21 27 28 29 30 31 32 33 34 35 1.2664 1.266 1.4148 1.3969 1.022 1.3656 1.3739 1.3712 1.3734 1.3755 1.0157 1.0163 1.4222 1.4172 1.4165 1.4135 1.5078 1.4158 1.4177 1.5071 1.0904 1.098 1.0941 1.4273 1.5225 1.525 1.4116 1.0943 1.5126 1.1059 1.1057 1.1002 1.1062 1.1061 1.1004 1.1056 1.1005 1.1057 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 7 7 13 13 17 20 20 36 3 3 10 11 11 12 10 10 12 7 7 9 7 7 8 8 8 9 3 3 4 1 1 8 2 2 9 13 13 17 5 5 16 14 14 14 27 27 28 15 15 15 30 30 31 4 4 5 17 17 17 33 33 34 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 13 25 25 20 20 36 37 37 10 11 11 12 14 14 12 15 15 9 22 22 8 23 23 9 24 24 4 16 16 8 18 18 9 19 19 17 26 26 16 21 21 27 28 29 28 29 29 30 31 32 31 32 32 5 6 6 33 34 35 34 35 35 131.4398 114.4383 114.1218 115.9508 116.0592 119.8897 118.581 121.5291 123.8211 117.1731 119.0057 119.5926 117.8594 122.5479 120.5483 121.2802 118.1715 119.9737 117.7004 122.3259 121.1162 121.5439 117.3399 119.7635 122.2926 117.944 119.9365 118.4429 121.6205 120.3187 120.9072 118.7741 120.4931 120.6327 118.8742 117.8353 121.4319 120.7328 121.6401 116.7405 121.6194 110.9379 111.0314 109.1729 107.0904 109.2454 109.3201 110.8271 110.8451 109.0609 107.4311 109.3086 109.3355 126.894 116.742 116.364 111.103 109.5513 111.107 108.8599 107.3204 108.8274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 25 25 7 7 25 25 20 20 13 13 20 20 17 17 36 36 37 37 3 3 11 11 3 3 10 10 12 12 14 14 11 11 14 14 11 11 12 12 12 12 15 15 10 10 15 15 10 10 12 12 3 3 4 4 1 1 1 8 8 8 2 2 2 9 9 9 13 13 26 26 5 5 5 16 16 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 7 7 7 7 13 13 13 13 13 13 20 20 17 17 20 20 20 20 20 20 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 21 21 21 21 21 10 11 10 11 4 16 4 16 3 16 5 6 16 21 4 6 4 5 4 5 9 22 9 22 8 23 8 23 7 23 7 23 9 24 9 24 1 18 1 18 7 22 7 22 8 24 8 24 2 19 2 19 17 26 17 26 27 28 29 27 28 29 30 31 32 30 31 32 5 21 5 21 33 34 35 33 34 0.485 -179.5927 -179.6455 0.2768 0.1283 -179.8607 -179.7416 0.2695 179.9308 -0.0806 0.131 -179.9285 -0.0268 179.9788 -0.0777 -180.0184 -0.0485 -180.1016 -179.8565 0.0904 179.8916 -0.1064 -0.0294 179.9727 -179.9191 0.0997 0.0071 -179.9741 0.0099 179.9919 -179.9376 0.0444 -0.0047 179.9756 179.9403 -0.0795 -0.0821 179.8976 179.972 -0.0482 0.035 -179.9672 -179.9419 0.0559 -0.0178 -179.9989 179.9599 -0.0213 179.803 -0.2853 -0.1745 179.7372 -180.0209 -0.0059 -0.0097 -179.9947 -119.7693 121.2688 0.6739 60.2511 -58.7108 -179.3057 -120.3488 120.4556 0.0312 59.7396 -59.456 180.1196 0.0666 -179.9392 180.0517 0.0458 -120.5642 -0.2496 120.027 59.4415 179.756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.18609999999984 AuxInfo=1/0/N:21,18,19,16,12,11,10,17,14,15,8,9,7,13,20,6,5,3,4,1,2/E:(2,3)(6,7)(9,10)(11,12)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1,21.1/rA:37O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s3;;;s7s9;s7s8;s8s9;s3s4;s1s8;s2s9;s13;s5s16;s14;s15;s4s5s6;s17;s10;s11;s12;s3;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.336662 0.000000 5.088808 6.020348 0.000000 6.916081 6.394444 2.381142 0.000000 9.078601 8.442916 4.145654 2.409807 0.000000 8.991483 7.547047 4.727360 2.346421 2.346471 0.000000 4.199542 4.772892 1.410763 3.079707 5.211924 5.298024 0.000000 2.358687 4.200209 3.705387 5.277685 7.557437 7.289843 2.415967 0.000000 4.772862 2.358767 3.705590 4.473635 6.662846 6.128182 2.415986 2.416003 0.000000 5.008936 3.607858 2.429764 3.221877 5.354083 5.102498 1.394752 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27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 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1S|2S|36 H 1S|2S|37 H 1S|2S 1.13251 0.85918 0.97421 0.86296 1.35131 1.07268 0.95463 0.45057 0.21112 0.35200 1.13251 0.85918 0.97438 0.86350 1.12171 1.30119 0.95530 0.25473 0.40369 0.35192 1.15904 0.83120 0.81146 0.75989 0.95203 0.99220 1.19977 0.12791 0.21797 0.46756 1.15960 0.83044 0.87699 0.71576 1.05279 0.95631 0.97248 0.11461 0.17318 0.18809 1.15967 0.83037 0.88611 0.71235 1.10111 0.94051 0.92481 0.22949 0.17876 0.09338 1.15908 0.83136 0.82131 0.73036 1.00303 1.08632 1.05521 0.17740 0.39403 0.34367 1.17434 0.81396 0.76642 0.27321 0.84851 0.94520 0.80469 -0.10331 -0.24030 0.16670 1.17429 0.81381 0.75808 0.39849 0.92035 0.93549 0.79387 -0.14169 -0.27460 0.21680 1.17428 0.81376 0.75653 0.41005 0.93443 0.92251 0.79450 -0.32676 -0.10421 0.21381 1.17430 0.81380 0.75236 0.58601 0.95176 0.93126 0.76188 0.16838 0.13904 0.22877 1.17428 0.81391 0.74806 0.59156 0.92460 0.95835 0.76541 0.21239 0.23059 0.21594 1.17431 0.81379 0.74940 0.61369 0.96198 0.93119 0.74638 0.19357 0.15888 0.21578 1.17438 0.81414 0.77834 0.23478 0.87336 0.83844 0.85585 0.06542 0.10684 0.05491 1.17459 0.81376 0.79398 0.33063 0.93899 0.86869 0.67483 0.07198 0.07285 0.16927 1.17458 0.81374 0.79275 0.34022 0.87640 0.93186 0.67524 0.06749 0.08695 0.16861 1.17417 0.81409 0.74131 0.50268 0.91797 0.89235 0.89285 0.03485 0.27152 0.23992 1.17443 0.81402 0.77710 0.29649 0.94742 0.79898 0.82077 -0.00639 0.08474 0.02124 1.17416 0.81423 0.72759 0.71388 0.87849 0.94669 0.92881 0.17757 0.23217 0.20266 1.17416 0.81423 0.72757 0.71320 0.90879 0.91935 0.92543 0.18746 0.23201 0.19791 1.17440 0.81428 0.78366 0.24826 0.89376 0.81851 0.83261 0.31338 0.11302 0.09880 1.17415 0.81427 0.72733 0.70631 0.90385 0.93252 0.92294 0.19064 0.21296 0.19986 0.51737 0.20112 0.51223 0.20024 0.51405 0.18249 0.50001 0.19120 0.51502 0.22862 0.50970 0.24797 0.50954 0.24736 0.50857 0.22654 0.51013 0.25183 0.50968 0.24711 0.50839 0.22528 0.51113 0.25564 0.50964 0.23324 0.51094 0.25704 0.49268 0.18375 0.49209 0.18139 3.9565 0.1624 -1.0466 4.0958 -127.5901 -129.8304 -116.3908 -0.4011 -1.3152 9.1615 -2.9863 -5.2267 8.2130 -0.4011 -1.3152 9.1615 -3.6539 9.9569 18.1043 112.2203 -18.4355 2.0240 19.9929 15.4830 -1.5845 19.5620 -7888.4903 -2471.2694 -550.2684 64.0482 -24.1460 -37.5509 43.9694 76.3548 32.8429 -2029.3768 -1331.7167 -438.8731 147.3939 62.6670 51.5494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.18609999999984 AuxInfo=1/0/N:21,18,19,16,12,11,10,17,14,15,8,9,7,13,20,6,5,3,4,1,2/E:(2,3)(6,7)(9,10)(11,12)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1,21.1/rA:37O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s3;;;s7s9;s7s8;s8s9;s3s4;s1s8;s2s9;s13;s5s16;s14;s15;s4s5s6;s17;s10;s11;s12;s3;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.445213 0.000000 5.036411 6.160670 0.000000 7.209714 6.237726 2.391734 0.000000 9.231877 8.618884 4.195668 2.457499 0.000000 9.460313 7.204835 4.731981 2.340964 2.335758 0.000000 4.230711 4.867381 1.414758 3.017274 5.253510 5.229970 0.000000 2.409354 4.236415 3.731086 5.421801 7.719239 7.491171 2.467735 0.000000 4.858335 2.410483 3.778543 4.294796 6.752024 5.849020 2.457451 2.448998 0.000000 5.075312 3.689843 2.502830 2.933814 5.385660 4.729272 1.422228 2.839025 1.415765 0.000000 2.813486 5.067631 2.416895 4.413587 6.551168 6.647025 1.417224 1.416469 2.816786 2.446628 0.000000 3.697784 2.823304 4.259790 5.372771 7.804807 7.148551 2.846925 1.413495 1.417743 2.460641 2.445775 0.000000 6.433323 6.774289 1.396934 1.365627 2.798986 3.569799 2.562998 5.014256 4.543666 3.133804 3.774408 5.323901 0.000000 1.266417 5.224654 4.918001 6.834663 9.047462 8.965654 3.824381 1.507764 3.851539 4.345753 2.505151 2.562134 6.278965 0.000000 6.189149 1.266023 5.050116 4.974652 7.353220 5.989597 3.848597 3.813811 1.507071 2.547812 4.323488 2.509727 5.558163 5.071447 0.000000 7.226018 8.199916 2.426519 2.438461 2.429749 4.090683 3.800093 6.154141 5.945175 4.544539 4.807161 6.633476 1.427327 7.278156 6.985459 0.000000 8.616849 8.996193 3.702118 2.803728 1.371245 3.572505 4.986974 7.416677 6.893633 5.479002 6.117667 7.749931 2.431333 8.612642 7.742196 1.411586 0.000000 2.429504 5.084364 6.293518 8.013726 10.327146 10.008383 5.074950 2.607923 4.422238 5.283719 3.887960 3.004496 7.610658 1.522482 5.303606 8.695120 9.994339 0.000000 7.468797 2.428113 5.309350 4.512370 6.668981 4.950933 4.403244 5.059609 2.610806 2.981196 5.252701 3.894534 5.428813 6.431914 1.524954 6.811471 7.306121 6.794088 0.000000 8.552621 7.296858 3.616526 1.373897 1.373382 1.375451 4.385431 6.795296 5.549094 4.243381 5.771138 6.700987 2.322628 8.206529 6.034465 2.715251 2.328326 9.384683 5.298817 0.000000 9.669958 10.500363 4.979394 4.315677 2.456557 4.792024 6.339024 8.707185 8.363226 6.947573 7.352639 9.152690 3.840116 9.805276 9.249284 2.553279 1.512572 11.239226 8.812199 3.705381 0.000000 6.132970 4.062279 2.724650 2.184254 4.613158 3.686720 2.157183 3.928967 2.200982 1.090391 3.421484 3.461934 2.830467 5.435069 2.805397 4.244141 4.936833 6.355839 2.635145 3.362140 6.444624 0.000000 2.426443 6.133260 2.657443 4.953526 6.836514 7.271297 2.200561 2.154238 3.914212 3.455461 1.098047 3.423148 4.046953 2.649597 5.420474 4.801263 6.190407 4.165186 6.331668 6.249582 7.266332 4.343582 0.000000 4.085464 2.453125 5.353737 6.368918 8.818165 8.007862 3.940373 2.201716 2.158918 3.435193 3.453631 1.094131 6.397890 2.830446 2.666651 7.721363 8.817471 2.673748 4.184154 7.667241 10.232938 4.348995 4.343564 0.000000 4.715413 6.927053 1.021995 3.272417 4.693724 5.580269 2.059701 3.921310 4.517079 3.372398 2.506662 4.738593 2.040295 4.857418 5.887038 2.515152 3.917994 6.329223 6.271212 4.362832 4.972545 3.725116 2.296870 5.818227 0.000000 6.928808 8.781276 2.679549 3.429452 3.417662 5.184923 4.088007 6.224998 6.434081 5.091640 4.817699 6.918572 2.205365 7.170093 7.616299 1.094257 2.183735 8.650203 7.615158 3.809502 2.785546 4.991466 4.561880 8.011916 2.322415 0.000000 3.155558 4.699205 6.557697 8.114583 10.469107 10.007756 5.283213 2.906314 4.329327 5.315438 4.231816 2.977129 7.819323 2.178157 5.037538 8.963135 10.218731 1.105910 6.534369 9.468434 11.505720 6.346309 4.640746 2.459196 6.685976 8.990724 0.000000 3.164480 4.676811 6.549453 8.096627 10.453535 9.983813 5.272154 2.896803 4.309502 5.298937 4.225018 2.958240 7.807717 2.179207 5.014899 8.955447 10.208393 1.105742 6.510347 9.449280 11.498431 6.328812 4.639375 2.436446 6.682774 8.987972 1.778889 0.000000 2.534788 6.149654 7.069417 8.935591 11.187836 10.997386 5.945893 3.518973 5.502005 6.293218 4.655600 4.086072 8.427680 2.151450 6.403142 9.422384 10.762992 1.100237 7.894131 10.309471 11.940339 7.376304 4.713458 3.764599 6.976667 9.272414 1.798801 1.799497 0.000000 7.634585 3.156638 5.041549 4.049770 6.108139 4.392512 4.294624 5.258943 2.904598 2.943363 5.272666 4.234527 5.025360 6.675877 2.179126 6.360336 6.781419 7.165918 1.106161 4.756377 8.269517 2.409712 6.309047 4.656890 6.019754 7.200489 6.836513 7.041678 8.255517 0.000000 7.630207 3.157338 5.042686 4.045975 6.107644 4.383279 4.293919 5.255386 2.902829 2.943402 5.270280 4.231013 5.025914 6.671179 2.179277 6.363400 6.783942 7.160005 1.106062 4.752261 8.273919 2.412477 6.306499 4.652891 6.021794 7.205233 7.060557 6.808470 8.246641 1.783248 0.000000 8.326933 2.529860 6.409552 5.510619 7.545120 5.642900 5.484746 5.933496 3.520104 4.063283 6.264393 4.660996 6.493934 7.223092 2.152261 7.858579 8.277175 7.403090 1.100351 6.172709 9.771654 3.725852 7.354584 4.732984 7.370744 8.689458 7.065423 7.040369 8.497121 1.799804 1.800022 0.000000 9.673873 10.892173 5.208886 4.835567 3.199531 5.479494 6.587016 8.872625 8.702850 7.301478 7.497869 9.407782 4.210912 9.891869 9.658407 2.876498 2.171269 11.349413 9.303914 4.359764 1.105594 6.881646 7.316670 10.492281 5.072497 2.845125 11.579311 11.710023 12.001242 8.686296 8.872015 10.284011 0.000000 10.655130 11.012955 5.831925 4.775697 2.504889 4.708342 7.134327 9.556842 8.994276 7.585699 8.239834 9.891597 4.578616 10.722331 9.748996 3.447143 2.147827 12.124380 9.154013 3.874926 1.100523 6.957534 8.236495 10.953964 5.940590 3.841782 12.353602 12.344570 12.868447 8.579225 8.583744 10.047227 1.794469 0.000000 9.674997 10.901209 5.213186 4.836387 3.196437 5.475907 6.591754 8.876693 8.709800 7.308127 7.501207 9.413519 4.213730 9.894491 9.666822 2.880011 2.171380 11.352347 9.312256 4.357743 1.105672 6.889230 7.318172 10.498355 5.076487 2.850961 11.719899 11.578611 12.001398 8.875162 8.699246 10.292826 1.781212 1.794169 0.000000 9.239007 6.360973 4.827413 2.523719 3.265680 1.015743 5.045215 7.120560 5.241433 4.288775 6.444667 6.605695 3.879187 8.621959 5.185661 4.683750 4.398523 9.547977 4.034088 2.077508 5.711102 3.200893 7.193990 7.382154 5.769444 5.763266 9.491314 9.464664 10.575935 3.505773 3.491299 4.661524 6.366731 5.697751 6.364117 0.000000 10.441376 8.123706 5.628951 3.262182 2.494560 1.016338 6.215199 8.501816 6.853933 5.745597 7.630359 8.162395 4.381710 9.971565 6.931172 4.659740 3.856981 11.024186 5.807133 2.064544 4.831267 4.700850 8.215459 9.012031 6.419518 5.736411 11.019943 10.996068 12.010747 5.236522 5.228850 6.402807 5.551953 4.514817 5.547404 1.773235 0.000000 0.4740510 0.1582284 0.1189008 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= 231 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10575 LenP2D= 33428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.16D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -949.017905194157 -949.162813180530 -0.144907986372 -949.276474722601 -0.113661542071 -948.527404694300 0.749070028301 -949.379392794797 -0.851988100497 -949.442790938990 -0.063398144193 -949.444678594708 -0.001887655718 -949.444844924052 -0.000166329344 -949.444873442412 -0.000028518360 -949.444881537957 -0.000008095545 -949.445063520285 -0.000181982328 -949.445067907629 -0.000004387343 -949.445065131471 0.000002776158 -949.445068476660 -0.000003345189 -949.445068569810 -0.000000093150 -949.445068570973 -0.000000001163 -949.445068571119 -0.000000000146 -949.445068571163 -0.000000000044 -949.445068571164 -0.000000000001 -949.445068571 19 9.461306421243e+02 -5.314045484271e+03 1.868280938780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55660316e+00 6.38961217e-02 -4.11744917e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008129536 -0.031323419 0.002090117 -0.030255861 0.009056251 0.003360554 -0.004816991 -0.015066160 -0.000509325 -0.019083497 0.001880657 -0.000226402 0.015141661 0.003461599 0.000648941 -0.004657719 -0.018283161 -0.020658675 0.024677045 -0.000387174 0.007997624 0.000371899 0.010023753 -0.003380146 0.008572757 -0.005205273 -0.000028185 0.007758986 0.007211555 -0.002277557 0.008651516 -0.011587113 -0.001752638 -0.010816245 0.003303522 0.001724266 -0.037201184 0.007944044 0.004646822 -0.028868070 -0.000982167 0.004123813 0.013293519 0.025047606 -0.004965664 -0.001871179 -0.014185444 -0.008314160 0.031730379 -0.003982386 -0.006680402 0.003369555 -0.005246417 0.000284366 -0.005999084 0.000195188 0.001256051 0.004155294 0.037547694 0.039603033 0.009482577 0.001315121 -0.001332165 0.003284531 0.002551790 0.000480821 -0.003801166 -0.006174942 0.002278180 -0.003326562 0.004059876 0.000201173 0.000938260 -0.005000106 -0.004958570 -0.000666383 -0.002119726 -0.004922001 -0.002964572 0.008279188 -0.003733533 -0.002048346 0.008935818 0.002495807 -0.000709465 -0.004518410 0.000616779 0.008002830 -0.002486270 -0.004433995 0.009149231 -0.001991417 0.002294845 -0.003402789 0.002895928 0.000029837 0.000060362 -0.001390209 -0.007693880 0.002248039 0.002616900 0.002383476 0.000961453 -0.007149104 -0.002431415 -0.004762943 0.000426939 0.002121496 0.005272624 0.000325470 -0.000339288 0.039603033 0.011021973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -949.471512363854 -949.471544489547 -0.000032125693 -949.471544429585 0.000000059962 -949.471544598574 -0.000000168990 -949.471544636093 -0.000000037518 -949.471544641816 -0.000000005723 -949.471544642026 -0.000000000210 -949.471544642081 -0.000000000055 -949.471544642076 0.000000000005 -949.471544642 9 9.449635822528e+02 -5.278666042259e+03 1.851313422776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758722 -18.758471 -14.055675 -14.022523 -14.003490 -13.994513 -10.010988 -10.001801 -9.996475 -9.996424 -9.974502 -9.961853 -9.931954 -9.930613 -9.926452 -9.920970 -9.920886 -9.913401 -9.904512 -9.901197 -9.897857 -0.953270 -0.952913 -0.931927 -0.895891 -0.832747 -0.818352 -0.793758 -0.726327 -0.720962 -0.699636 -0.675978 -0.670086 -0.654784 -0.615594 -0.589797 -0.584923 -0.566536 -0.543297 -0.511594 -0.490623 -0.469189 -0.467796 -0.459661 -0.447600 -0.440140 -0.423833 -0.417209 -0.415096 -0.412343 -0.410894 -0.404412 -0.399474 -0.380445 -0.373268 -0.364510 -0.360630 -0.359266 -0.352339 -0.350516 -0.344863 -0.338110 -0.332812 -0.325447 -0.324046 -0.308538 -0.278062 -0.265993 -0.260208 -0.245331 -0.215039 -0.210635 -0.207406 -0.204743 -0.193726 -0.106636 -0.093403 -0.061681 -0.044724 -0.008692 0.005537 0.038892 0.041933 0.077525 0.083630 0.087471 0.095643 0.102178 0.105685 0.106906 0.115125 0.127516 0.129845 0.135320 0.140940 0.145231 0.151587 0.160359 0.164668 0.167939 0.171147 0.183983 0.184157 0.192046 0.194430 0.203999 0.210093 0.222126 0.229484 0.237252 0.238736 0.241561 0.244757 0.249426 0.258885 0.259131 0.264020 0.271131 0.272041 0.275421 0.282774 0.292747 0.301080 0.303750 0.307030 0.309986 0.313740 0.324211 0.329853 0.331275 0.339700 0.351401 0.356896 0.363704 0.370151 0.374622 0.378727 0.379146 0.391088 0.393022 0.396591 0.401646 0.407980 0.410665 0.420191 0.431684 0.442100 0.443752 0.459369 0.465375 0.469547 0.485207 0.488071 0.501556 0.502733 0.502906 0.540429 0.541116 0.564711 0.571234 0.573050 0.591004 0.606500 0.622627 0.624817 0.634312 0.643320 0.653895 0.670065 0.679579 0.703385 0.713795 0.731949 0.747496 0.750960 0.767364 0.777567 0.798054 0.818444 0.819930 0.832932 0.850768 0.865719 0.878968 0.890825 0.899887 0.904479 0.924267 0.953119 0.961137 0.974239 0.982144 0.996250 1.017819 1.032873 1.053723 1.057331 1.058406 1.060546 1.075380 1.087339 1.102683 1.111072 1.118286 1.141514 1.157443 1.185650 1.201448 1.246196 1.259965 1.274277 1.302552 1.327627 1.359701 1.393827 1.419266 1.450776 1.492750 1.545073 1.648145 1.674089 22.289800 22.360680 22.449738 22.495003 22.514449 22.524407 22.594039 22.600463 22.620605 22.623818 22.633164 22.701517 22.714320 22.720538 22.788085 31.450779 31.493267 31.538047 31.558578 41.532336 41.539453 29.117246 29.117191 22.044813 22.045860 22.045190 22.045748 15.957799 15.957138 15.956530 15.956489 15.955799 15.957036 15.953382 15.952965 15.952871 15.952356 15.952319 15.953327 15.954525 15.954496 15.955332 2.618319 2.625625 1.826723 1.901965 1.894621 2.005420 1.651800 1.727827 1.643724 1.673793 1.498971 1.490277 1.592210 1.588202 1.651654 1.614234 1.590214 1.539748 1.548021 1.567940 1.707864 1.362736 1.472674 1.615480 1.483253 1.426576 1.606986 1.317349 1.086753 1.496592 1.035908 1.052979 1.056008 1.846105 1.123644 1.657992 1.519709 1.442569 1.316438 1.215454 1.229001 1.620855 1.689550 1.523760 1.584791 1.364077 1.480898 1.901426 1.422802 1.635767 2.355645 1.964520 2.297161 1.578769 1.712072 1.816384 1.817625 1.692363 1.879945 1.850146 1.263487 1.151743 2.096482 1.322172 1.168753 1.100497 1.351511 1.822750 1.205607 1.352450 1.194116 1.440821 1.336392 1.304688 1.342703 1.443504 1.667624 1.074879 1.629737 1.126377 1.478433 1.129961 1.736082 1.902857 1.517294 1.943690 1.079555 1.574255 1.189046 1.401165 1.597558 1.187045 1.165985 1.264639 1.478323 1.665911 1.329836 1.434343 1.353839 2.025306 2.013747 1.721460 1.360537 1.543275 1.340169 2.035160 1.806136 1.512326 1.446265 2.163423 2.290553 1.845684 1.993737 1.392883 1.910659 1.534029 1.794737 1.523949 2.390649 2.395477 2.384778 1.588481 2.412980 2.271321 2.358119 2.204998 2.360111 1.552727 2.748936 2.362452 2.932581 1.613829 2.813100 2.321905 1.620745 2.414169 1.819878 3.060513 2.903517 2.088768 3.012572 3.194590 2.345747 2.120681 2.910240 2.060546 2.095393 1.957866 2.498536 2.123498 2.215318 2.483154 2.648253 2.400459 2.633398 2.387559 2.654966 2.612646 2.765571 2.634313 2.687337 2.786640 2.819329 2.953254 2.868569 2.846057 2.610549 2.872309 2.889514 2.861297 2.665412 2.777221 2.879978 2.796638 2.517678 2.855522 2.534699 2.526591 2.837249 2.893458 2.689274 2.812536 2.774493 2.966006 2.666704 3.071206 2.700849 2.662610 2.661588 2.751552 3.088697 3.162839 2.916891 3.554655 3.304903 3.841799 3.279804 3.920055 5.108973 5.099086 57.412295 57.408331 57.399279 57.415915 57.408178 57.408395 57.405910 57.402844 57.386425 57.388724 57.392163 57.388821 57.394783 57.398840 57.385294 80.072001 80.071391 80.072243 80.070620 105.845241 105.844027 9.449635822528D+02 PT4596.300S Sun Jul 9 04:24:42 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.221180 -0.218107 -0.519020 -0.040262 -0.056570 -0.601769 0.550588 0.405098 0.411106 -0.507559 -0.635081 -0.558975 0.203535 0.090429 0.072171 -0.481709 0.271203 -0.796259 -0.800116 -0.090681 -0.784844 0.281520 0.287521 0.303462 0.308782 0.256364 0.242324 0.243095 0.264894 0.238042 0.243202 0.266338 0.233232 0.257118 0.232013 0.323574 0.326522 0.00000 -13.99451 -10.01099 -10.00180 -9.99648 -9.99642 -9.97450 -9.96185 -9.93195 -9.93061 -9.92645 -9.92097 -9.92089 -9.91340 -9.90451 -9.90120 -9.89786 -0.95327 -0.95291 -0.93193 -0.89589 -0.83275 -0.81835 -0.79376 -0.72633 -0.72096 -0.69964 -0.67598 -0.67009 -0.65478 -0.61559 -0.58980 -0.58492 -0.56654 -0.54330 -0.51159 -0.49062 -0.46919 -0.46780 -0.45966 -0.44760 -0.44014 -0.42383 -0.41721 -0.41510 -0.41234 -0.41089 -0.40441 -0.39947 -0.38044 -0.37327 -0.36451 -0.36063 -0.35927 -0.35234 -0.35052 -0.34486 -0.33811 -0.33281 -0.32545 -0.32405 -0.30854 -0.27806 -0.26599 -0.26021 -0.24533 -0.21504 -0.21063 -0.20741 -0.20474 -0.19373 -0.10664 -0.09340 -0.06168 -0.04472 -0.00869 0.00554 0.03889 0.04193 0.07753 0.08363 0.08747 0.09564 0.10218 0.10569 0.10691 0.11512 0.12752 0.12984 0.13532 0.14094 0.14523 0.15159 0.16036 0.16467 0.16794 0.17115 0.18398 0.18416 0.19205 0.19443 0.20400 0.21009 0.22213 0.22948 0.23725 0.23874 0.24156 0.24476 0.24943 0.25889 0.25913 0.26402 0.27113 0.27204 0.27542 0.28277 0.29275 0.30108 0.30375 0.30703 0.30999 0.31374 0.32421 0.32985 0.33127 0.33970 0.35140 0.35690 0.36370 0.37015 0.37462 0.37873 0.37915 0.39109 0.39302 0.39659 0.40165 0.40798 0.41067 0.42019 0.43168 0.44210 0.44375 0.45937 0.46538 0.46955 0.48521 0.48807 0.50156 0.50273 0.50291 0.54043 0.54112 0.56471 0.57123 0.57305 0.59100 0.60650 0.62263 0.62482 0.63431 0.64332 0.65389 0.67007 0.67958 0.70339 0.71380 0.73195 0.74750 0.75096 0.76736 0.77757 0.79805 0.81844 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13255 0.85915 0.97650 0.86936 1.34542 1.06485 0.95222 0.44988 0.22488 0.35430 1.13255 0.85915 0.97657 0.87049 1.09989 1.30616 0.95601 0.24899 0.41831 0.35696 1.15907 0.83119 0.81580 0.76410 0.96138 0.99139 1.18228 0.12185 0.19141 0.46723 1.15960 0.83046 0.87183 0.73747 1.03781 0.99315 0.94195 0.15565 0.09191 0.33026 1.15972 0.83036 0.88472 0.73460 1.08396 0.94879 0.90800 0.24186 0.00948 0.30424 1.15906 0.83135 0.82262 0.72372 1.00131 0.96054 1.19395 0.18016 0.19145 0.52580 1.17437 0.81397 0.76259 0.31550 0.83871 0.93594 0.80391 -0.08505 -0.21096 0.18907 1.17437 0.81387 0.75329 0.45993 0.90539 0.91660 0.78429 -0.14630 -0.24326 0.21850 1.17436 0.81380 0.75069 0.48075 0.92459 0.89960 0.78158 -0.33682 -0.09314 0.22745 1.17433 0.81379 0.74925 0.63323 0.96340 0.91441 0.74715 0.10500 0.13773 0.22811 1.17433 0.81393 0.74561 0.62347 0.91467 0.94493 0.76405 0.20680 0.21866 0.23045 1.17435 0.81385 0.74829 0.62819 0.95695 0.91730 0.74116 0.18901 0.13878 0.22037 1.17441 0.81416 0.77784 0.22451 0.87075 0.89213 0.78705 0.02944 -0.04789 0.17812 1.17467 0.81380 0.79388 0.35385 0.93202 0.85554 0.65820 0.06130 0.06867 0.17256 1.17466 0.81377 0.79228 0.36642 0.87089 0.91485 0.66055 0.05262 0.08769 0.17311 1.17422 0.81416 0.73631 0.53824 0.89557 0.91542 0.85719 0.03863 0.23460 0.28928 1.17450 0.81407 0.77591 0.33148 0.93450 0.86692 0.72754 -0.02250 -0.07626 0.19570 1.17419 0.81426 0.72597 0.72301 0.87497 0.94347 0.92293 0.16848 0.23344 0.20487 1.17419 0.81425 0.72614 0.72237 0.90208 0.91542 0.92107 0.19080 0.22517 0.20357 1.17443 0.81428 0.78498 0.23781 0.88456 0.86355 0.78191 0.28964 0.02287 0.18192 1.17419 0.81430 0.72562 0.71948 0.89166 0.92324 0.92309 0.18681 0.21240 0.20583 0.50493 0.16147 0.50765 0.21498 0.50982 0.19913 0.49729 0.18431 0.51217 0.26083 0.50372 0.25159 0.50396 0.25172 0.50586 0.23404 0.50432 0.25430 0.50436 0.25429 0.50590 0.23281 0.50661 0.26192 0.50685 0.23850 0.50655 0.26180 0.49050 0.18670 0.48782 0.17787 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.229100 -0.225062 -0.485676 -0.150091 -0.105730 -0.589956 0.461939 0.363316 0.377121 -0.466422 -0.636909 -0.528241 0.299463 0.115510 0.093153 -0.493626 0.278131 -0.785595 -0.795058 -0.035957 -0.776619 0.333602 0.277371 0.291047 0.318400 0.226994 0.244690 0.244326 0.260096 0.241378 0.241344 0.261287 0.231465 0.254641 0.231651 0.322802 0.334317 0.00000 1.43871335e+00 1.35346047e-01 -4.55659144e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6568 0.3440 -0.1158 3.6748 -126.5783 -121.3616 -125.7493 0.9056 -0.2364 0.8493 -2.0152 3.2015 -1.1862 0.9056 -0.2364 0.8493 -12.3467 29.8850 34.0488 144.0955 -32.1486 6.6196 -7.2720 -8.0453 12.3777 26.1431 -8115.7027 -2789.9011 -237.9717 84.9939 184.0637 18.6516 -213.2396 185.5000 -207.1678 -2013.2136 -1467.1138 -504.7748 -89.4342 63.9350 -17.1085 0 -949.4715446 6.572E-9 4.154E-5 -1.4982674,2.3802051,-0.8819377,0.6732983,-0.1757932,0.6314097 C01 [X(C15H16N4O2)] 1.4387134 0.135346 -0.0455659 @ -0.000017786 0.000075256 -0.000021297 0.000040592 -0.000008918 -0.000058001 0.000006977 0.000110576 0.000096456 0.000037528 0.000030707 0.000049596 -0.000027967 0.000045709 0.000050015 -0.000008876 0.000067527 -0.000023876 -0.000010854 -0.000019743 -0.000069641 0.000043790 -0.000020509 -0.000010191 -0.000026445 0.000000881 -0.000056827 0.000002651 -0.000020768 0.000023960 -0.000053706 -0.000007361 0.000004284 -0.000008245 0.000023450 -0.000020108 0.000030239 -0.000050338 -0.000059842 0.000028129 -0.000096439 0.000071417 -0.000024500 -0.000020646 0.000212095 0.000029872 0.000008737 0.000011115 -0.000051575 -0.000039969 0.000023898 0.000015510 0.000009160 -0.000024686 0.000006851 -0.000002971 -0.000129109 -0.000060991 -0.000110789 -0.000097040 -0.000001337 -0.000016875 0.000009254 0.000031649 -0.000002718 -0.000009484 0.000008552 0.000002742 0.000006351 0.000019404 0.000009429 -0.000008317 -0.000001084 -0.000019589 -0.000019949 0.000001838 0.000020321 -0.000016880 -0.000013426 -0.000016270 -0.000007225 0.000005746 -0.000017771 0.000003378 -0.000009762 0.000020798 -0.000001607 -0.000001276 0.000014729 0.000014097 -0.000029462 0.000011282 0.000024377 0.000014777 -0.000001694 0.000008376 0.000011835 0.000008923 -0.000004586 0.000001783 -0.000011202 -0.000005289 -0.000000929 0.000019044 -0.000003338 0.000013396 0.000003670 0.000024422 -0.000002897 0.000001630 0.000014204 268.18609999999984 AuxInfo=1/0/N:21,18,19,16,12,11,10,17,14,15,8,9,7,13,20,6,5,3,4,1,2/E:(2,3)(6,7)(9,10)(11,12)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1,21.1/rA:37O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s3;;;s7s9;s7s8;s8s9;s3s4;s1s8;s2s9;s13;s5s16;s14;s15;s4s5s6;s17;s10;s11;s12;s3;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000133109 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.18609999999984 0 1 AuxInfo=1/0/N:21,18,19,16,12,11,10,17,14,15,8,9,7,13,20,6,5,3,4,1,2/E:(2,3)(6,7)(9,10)(11,12)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1,21.1/rA:37O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s3;;;s7s9;s7s8;s8s9;s3s4;s1s8;s2s9;s13;s5s16;s14;s15;s4s5s6;s17;s10;s11;s12;s3;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21743.inp" -scrdir="/scratch/" chk=000133109-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000133109 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000218 0.000058 0.052733 0.013575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.631754e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1532.9174473000 242 568 242 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.18609999999984 AuxInfo=1/0/N:21,18,19,16,12,11,10,17,14,15,8,9,7,13,20,6,5,3,4,1,2/E:(2,3)(6,7)(9,10)(11,12)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1,21.1/rA:37O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s3;;;s7s9;s7s8;s8s9;s3s4;s1s8;s2s9;s13;s5s16;s14;s15;s4s5s6;s17;s10;s11;s12;s3;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.445214 0.000000 5.036412 6.160670 0.000000 7.209714 6.237725 2.391734 0.000000 9.231877 8.618883 4.195668 2.457499 0.000000 9.460314 7.204834 4.731981 2.340964 2.335758 0.000000 4.230711 4.867381 1.414758 3.017274 5.253511 5.229970 0.000000 2.409355 4.236415 3.731087 5.421801 7.719239 7.491171 2.467734 0.000000 4.858336 2.410483 3.778543 4.294796 6.752024 5.849020 2.457451 2.448998 0.000000 5.075313 3.689843 2.502830 2.933813 5.385659 4.729272 1.422228 2.839026 1.415766 0.000000 2.813486 5.067632 2.416896 4.413588 6.551168 6.647025 1.417225 1.416469 2.816787 2.446629 0.000000 3.697785 2.823304 4.259790 5.372771 7.804807 7.148550 2.846924 1.413495 1.417743 2.460641 2.445775 0.000000 6.433322 6.774288 1.396934 1.365628 2.798986 3.569800 2.562998 5.014255 4.543666 3.133804 3.774409 5.323900 0.000000 1.266418 5.224654 4.918001 6.834663 9.047462 8.965654 3.824380 1.507764 3.851539 4.345754 2.505151 2.562135 6.278965 0.000000 6.189150 1.266022 5.050117 4.974652 7.353220 5.989597 3.848598 3.813811 1.507071 2.547812 4.323489 2.509727 5.558164 5.071447 0.000000 7.226019 8.199916 2.426519 2.438462 2.429749 4.090684 3.800093 6.154142 5.945175 4.544539 4.807161 6.633475 1.427328 7.278156 6.985459 0.000000 8.616849 8.996193 3.702118 2.803728 1.371245 3.572506 4.986975 7.416677 6.893633 5.479002 6.117668 7.749930 2.431334 8.612642 7.742196 1.411586 0.000000 2.429505 5.084364 6.293519 8.013726 10.327147 10.008384 5.074949 2.607923 4.422238 5.283719 3.887960 3.004496 7.610658 1.522482 5.303606 8.695120 9.994340 0.000000 7.468797 2.428112 5.309350 4.512369 6.668981 4.950932 4.403244 5.059609 2.610805 2.981196 5.252701 3.894533 5.428813 6.431914 1.524953 6.811472 7.306121 6.794087 0.000000 8.552621 7.296858 3.616525 1.373897 1.373382 1.375451 4.385431 6.795296 5.549094 4.243380 5.771138 6.700986 2.322628 8.206529 6.034466 2.715252 2.328326 9.384683 5.298817 0.000000 9.669959 10.500363 4.979395 4.315678 2.456558 4.792025 6.339025 8.707185 8.363226 6.947573 7.352640 9.152690 3.840117 9.805276 9.249284 2.553279 1.512572 11.239226 8.812199 3.705381 0.000000 6.132971 4.062279 2.724650 2.184254 4.613157 3.686720 2.157184 3.928967 2.200982 1.090390 3.421484 3.461933 2.830467 5.435069 2.805398 4.244141 4.936833 6.355839 2.635144 3.362141 6.444625 0.000000 2.426443 6.133260 2.657444 4.953526 6.836514 7.271298 2.200561 2.154238 3.914212 3.455462 1.098047 3.423148 4.046953 2.649597 5.420474 4.801263 6.190407 4.165187 6.331668 6.249582 7.266332 4.343582 0.000000 4.085465 2.453126 5.353737 6.368918 8.818165 8.007862 3.940372 2.201716 2.158918 3.435193 3.453631 1.094131 6.397889 2.830445 2.666652 7.721363 8.817471 2.673748 4.184154 7.667241 10.232938 4.348995 4.343564 0.000000 4.715413 6.927053 1.021995 3.272418 4.693725 5.580269 2.059700 3.921310 4.517079 3.372398 2.506662 4.738592 2.040295 4.857417 5.887039 2.515152 3.917995 6.329223 6.271212 4.362832 4.972546 3.725116 2.296870 5.818227 0.000000 6.928809 8.781277 2.679549 3.429453 3.417663 5.184923 4.088007 6.224999 6.434081 5.091641 4.817700 6.918572 2.205366 7.170094 7.616300 1.094257 2.183735 8.650204 7.615159 3.809502 2.785547 4.991466 4.561880 8.011917 2.322416 0.000000 3.155558 4.699206 6.557698 8.114584 10.469107 10.007756 5.283213 2.906314 4.329327 5.315439 4.231816 2.977130 7.819323 2.178157 5.037538 8.963135 10.218731 1.105910 6.534369 9.468434 11.505720 6.346309 4.640746 2.459196 6.685976 8.990725 0.000000 3.164480 4.676811 6.549453 8.096627 10.453535 9.983812 5.272153 2.896803 4.309502 5.298937 4.225017 2.958240 7.807716 2.179207 5.014899 8.955447 10.208393 1.105742 6.510347 9.449279 11.498431 6.328812 4.639374 2.436446 6.682773 8.987972 1.778889 0.000000 2.534788 6.149654 7.069417 8.935591 11.187836 10.997386 5.945892 3.518972 5.502005 6.293218 4.655599 4.086072 8.427680 2.151450 6.403142 9.422384 10.762992 1.100237 7.894130 10.309470 11.940340 7.376304 4.713458 3.764598 6.976667 9.272414 1.798801 1.799497 0.000000 7.634586 3.156638 5.041549 4.049769 6.108138 4.392512 4.294625 5.258943 2.904599 2.943362 5.272667 4.234527 5.025360 6.675877 2.179126 6.360336 6.781418 7.165919 1.106162 4.756376 8.269517 2.409712 6.309047 4.656890 6.019754 7.200489 6.836514 7.041678 8.255517 0.000000 7.630208 3.157337 5.042686 4.045974 6.107644 4.383278 4.293919 5.255385 2.902828 2.943402 5.270281 4.231012 5.025913 6.671179 2.179278 6.363400 6.783941 7.160005 1.106061 4.752260 8.273919 2.412477 6.306499 4.652891 6.021793 7.205233 7.060557 6.808469 8.246640 1.783247 0.000000 8.326933 2.529860 6.409553 5.510619 7.545120 5.642900 5.484746 5.933496 3.520104 4.063283 6.264393 4.660995 6.493934 7.223092 2.152261 7.858579 8.277175 7.403090 1.100351 6.172709 9.771654 3.725852 7.354584 4.732984 7.370744 8.689458 7.065423 7.040369 8.497121 1.799804 1.800022 0.000000 9.673873 10.892172 5.208886 4.835567 3.199531 5.479494 6.587016 8.872625 8.702850 7.301478 7.497869 9.407782 4.210912 9.891869 9.658408 2.876498 2.171269 11.349414 9.303913 4.359764 1.105593 6.881646 7.316671 10.492281 5.072498 2.845124 11.579312 11.710023 12.001243 8.686296 8.872014 10.284011 0.000000 10.655131 11.012955 5.831925 4.775697 2.504890 4.708343 7.134328 9.556843 8.994277 7.585699 8.239834 9.891596 4.578616 10.722331 9.748997 3.447144 2.147827 12.124381 9.154013 3.874926 1.100523 6.957534 8.236496 10.953964 5.940591 3.841782 12.353602 12.344570 12.868447 8.579225 8.583744 10.047227 1.794469 0.000000 9.674997 10.901208 5.213186 4.836387 3.196437 5.475907 6.591754 8.876693 8.709800 7.308127 7.501208 9.413519 4.213730 9.894491 9.666822 2.880011 2.171380 11.352347 9.312256 4.357743 1.105672 6.889230 7.318172 10.498354 5.076488 2.850961 11.719899 11.578611 12.001398 8.875161 8.699245 10.292826 1.781212 1.794169 0.000000 9.239008 6.360973 4.827413 2.523719 3.265679 1.015743 5.045216 7.120560 5.241433 4.288775 6.444667 6.605695 3.879188 8.621959 5.185661 4.683751 4.398523 9.547977 4.034089 2.077509 5.711103 3.200893 7.193990 7.382155 5.769444 5.763267 9.491315 9.464664 10.575935 3.505772 3.491299 4.661524 6.366731 5.697752 6.364117 0.000000 10.441376 8.123705 5.628950 3.262182 2.494560 1.016338 6.215199 8.501816 6.853933 5.745597 7.630359 8.162394 4.381710 9.971564 6.931172 4.659741 3.856981 11.024186 5.807133 2.064544 4.831267 4.700850 8.215459 9.012030 6.419518 5.736411 11.019943 10.996067 12.010747 5.236521 5.228849 6.402806 5.551952 4.514818 5.547404 1.773234 0.000000 C15H16N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.18609999999984 AuxInfo=1/0/N:21,18,19,16,12,11,10,17,14,15,8,9,7,13,20,6,5,3,4,1,2/E:(2,3)(6,7)(9,10)(11,12)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1,21.1/rA:37O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s3;;;s7s9;s7s8;s8s9;s3s4;s1s8;s2s9;s13;s5s16;s14;s15;s4s5s6;s17;s10;s11;s12;s3;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4740509 0.1582284 0.1189008 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= 12561 NPrTT= 64750 LenC2= 10575 LenP2D= 33428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.16D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 231 231 231 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -949.053666629473 -949.190791002373 -0.137124372900 -949.292171315180 -0.101380312808 -948.611476451584 0.680694863597 -949.415097568081 -0.803621116497 -949.467932393447 -0.052834825366 -949.471056491995 -0.003124098548 -949.471386787612 -0.000330295617 -949.471411450888 -0.000024663276 -949.471418715631 -0.000007264743 -949.471548472126 -0.000129756494 -949.471552936690 -0.000004464564 -949.471549357886 0.000003578803 -949.471553732083 -0.000004374197 -949.471553861176 -0.000000129093 -949.471553862592 -0.000000001416 -949.471553862663 -0.000000000071 -949.471553862695 -0.000000000032 -949.471553862767 -0.000000000072 -949.471553863 19 9.449636245925e+02 -5.278666035209e+03 1.851313409454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 7.31D+02 1.47D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 2.08D+02 2.89D+00. 111 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 7.79D-01 6.94D-02. 111 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 4.59D-04 1.52D-03. 83 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 6.45D-08 3.23D-05. 16 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 5.30D-12 2.60D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.20D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 545 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.765 -0.857 246.819 -0.028 -0.241 91.831 556.367 2.849 531.933 0.076 -0.622 144.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3683.600S Sun Jul 9 04:40:15 2017 -18.75872 -18.75847 -14.05568 -14.02252 -14.00349 -13.99451 -10.01098 -10.00181 -9.99647 -9.99642 -9.97450 -9.96185 -9.93195 -9.93061 -9.92645 -9.92097 -9.92088 -9.91341 -9.90451 -9.90119 -9.89786 -0.95327 -0.95291 -0.93193 -0.89589 -0.83274 -0.81835 -0.79375 -0.72633 -0.72096 -0.69964 -0.67598 -0.67009 -0.65479 -0.61559 -0.58980 -0.58492 -0.56653 -0.54330 -0.51159 -0.49062 -0.46919 -0.46779 -0.45966 -0.44760 -0.44014 -0.42384 -0.41721 -0.41510 -0.41234 -0.41089 -0.40441 -0.39947 -0.38045 -0.37327 -0.36451 -0.36063 -0.35927 -0.35234 -0.35051 -0.34487 -0.33811 -0.33281 -0.32545 -0.32404 -0.30854 -0.27806 -0.26600 -0.26021 -0.24533 -0.21504 -0.21063 -0.20741 -0.20474 -0.19373 -0.10664 -0.09340 -0.06169 -0.04473 -0.00869 0.00554 0.03889 0.04194 0.07751 0.08364 0.08747 0.09565 0.10217 0.10568 0.10691 0.11513 0.12752 0.12984 0.13532 0.14095 0.14523 0.15160 0.16036 0.16467 0.16796 0.17115 0.18399 0.18417 0.19205 0.19443 0.20400 0.21011 0.22215 0.22946 0.23725 0.23875 0.24158 0.24476 0.24944 0.25889 0.25912 0.26402 0.27112 0.27203 0.27540 0.28277 0.29275 0.30109 0.30375 0.30706 0.31001 0.31373 0.32422 0.32983 0.33126 0.33969 0.35142 0.35693 0.36371 0.37018 0.37466 0.37873 0.37915 0.39108 0.39303 0.39661 0.40165 0.40804 0.41071 0.42021 0.43170 0.44215 0.44379 0.45938 0.46540 0.46958 0.48521 0.48807 0.50155 0.50273 0.50289 0.54043 0.54109 0.56472 0.57123 0.57302 0.59101 0.60651 0.62264 0.62477 0.63432 0.64332 0.65390 0.67005 0.67960 0.70334 0.71380 0.73193 0.74749 0.75096 0.76736 0.77756 0.79803 0.81843 0.81990 0.83292 0.85075 0.86570 0.87895 0.89082 0.89986 0.90445 0.92425 0.95309 0.96112 0.97423 0.98215 0.99627 1.01780 1.03284 1.05373 1.05733 1.05841 1.06055 1.07534 1.08729 1.10268 1.11102 1.11827 1.14151 1.15745 1.18560 1.20139 1.24617 1.25993 1.27426 1.30253 1.32763 1.35968 1.39380 1.41925 1.45080 1.49273 1.54507 1.64816 1.67410 22.28980 22.36068 22.44975 22.49500 22.51445 22.52441 22.59404 22.60047 22.62061 22.62381 22.63317 22.70151 22.71432 22.72054 22.78809 31.45078 31.49326 31.53805 31.55858 41.53234 41.53945 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.229131 -0.225074 -0.485737 -0.150219 -0.105815 -0.590059 0.461942 0.363121 0.377132 -0.466624 -0.636757 -0.528209 0.299561 0.115660 0.093123 -0.493676 0.278323 -0.785670 -0.795031 -0.035830 -0.776572 0.333707 0.277338 0.291043 0.318423 0.227044 0.244702 0.244348 0.260104 0.241379 0.241341 0.261284 0.231454 0.254623 0.231640 0.322797 0.334317 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N C C C C C C C C C C C C C C C -0.229131 -0.225074 -0.167314 -0.150219 -0.105815 0.067055 0.461942 0.363121 0.377132 -0.132918 -0.359419 -0.237167 0.299561 0.115660 0.093123 -0.266632 0.278323 -0.036516 -0.051028 -0.035830 -0.058855 0.00000 -1.44070781e+00 1.23715294e-01 2.01885219e-03 3.24764555e+02 -8.57263102e-01 2.46819204e+02 -2.77647821e-02 -2.40578040e-01 9.18306817e+01 -81.3048 -3.3782 -0.0005 -0.0003 0.0002 2.5680 3.7291 24.2478 36.1140 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -81.3035 24.1713 36.0748 55.5203 57.2487 62.6313 117.0012 124.4723 158.3636 163.0131 164.0624 171.0158 180.7398 196.9076 218.0319 226.0683 264.5801 285.5408 303.9552 324.8483 387.4550 434.2634 435.6344 456.0001 461.6879 503.9409 510.8432 530.4770 536.3021 571.2395 577.4174 577.4410 592.6010 612.9504 641.0470 644.4960 658.9676 676.9860 709.3870 719.1221 775.6006 830.7447 831.6872 893.5228 922.7578 931.8598 938.2250 942.0802 959.4757 962.0336 976.6526 986.7305 1005.1799 1028.9085 1032.6601 1047.4574 1065.2060 1093.5264 1101.9379 1114.9434 1184.4643 1225.1846 1227.5139 1263.6378 1283.1909 1335.3362 1344.1889 1369.3394 1373.7234 1388.9211 1404.0168 1409.4047 1427.5550 1445.3018 1449.0256 1454.0006 1461.2631 1461.5128 1463.0180 1468.3475 1487.6418 1512.2184 1554.8469 1571.0783 1587.3896 1587.7957 1610.4550 1612.7272 1623.8571 2984.0866 2988.3725 2988.8707 3068.6447 3068.8968 3071.9575 3120.6572 3121.3063 3125.6249 3127.6017 3150.2647 3163.4352 3189.3194 3539.3984 3561.7735 3720.8977 1.0242 4.7986 4.5832 4.2497 4.8919 5.3505 6.0451 5.4431 5.4578 1.1710 1.1309 2.6081 3.6136 4.1269 5.7417 4.2304 3.9052 3.7296 3.0943 5.1059 5.4529 3.7876 3.8823 1.2009 3.7705 3.3146 3.9004 1.1138 5.4625 4.5600 2.4524 5.7248 4.7275 2.0242 5.1800 2.3008 2.4690 3.9861 1.9968 5.5098 4.6717 1.6785 6.8561 4.1061 6.4275 1.4698 1.5450 2.5734 1.3676 1.9051 2.3903 3.2145 2.3257 1.8601 1.8629 1.5889 2.8209 2.0887 1.8535 1.9126 1.5205 2.1520 2.6817 1.6151 2.8316 6.1983 2.8526 1.2583 1.2946 1.2904 5.6416 3.4302 3.2672 1.6152 1.1042 1.8356 1.0496 1.0495 1.3748 1.0462 2.8075 3.1956 5.8873 3.4943 4.4136 3.7787 2.4967 3.3827 5.2214 1.0373 1.0375 1.0380 1.0968 1.0973 1.0965 1.0913 1.0985 1.0994 1.0997 1.0930 1.0912 1.0923 1.0756 1.0442 1.1057 0.0040 0.0017 0.0035 0.0077 0.0094 0.0124 0.0488 0.0497 0.0806 0.0183 0.0179 0.0449 0.0696 0.0943 0.1608 0.1274 0.1611 0.1792 0.1684 0.3175 0.4823 0.4208 0.4341 0.1471 0.4735 0.4960 0.5997 0.1847 0.9257 0.8767 0.4817 1.1247 0.9781 0.4481 1.2542 0.5631 0.6317 1.0763 0.5921 1.6788 1.6558 0.6825 2.7941 1.9315 3.2245 0.7520 0.8013 1.3457 0.7418 1.0389 1.3433 1.8440 1.3845 1.1602 1.1704 1.0271 1.8858 1.4716 1.3260 1.4008 1.2568 1.9033 2.3807 1.5194 2.7471 6.5119 3.0368 1.3901 1.4394 1.4667 6.5523 4.0146 3.9229 1.9878 1.3660 2.2864 1.3204 1.3208 1.7337 1.3290 3.6607 4.3055 8.3857 5.0817 6.5526 5.6129 3.8152 5.1836 8.1121 5.4422 5.4589 5.4636 6.0853 6.0888 6.0965 6.2614 6.3053 6.3283 6.3380 6.3907 6.4338 6.5462 7.9389 7.8051 9.0198 0.4118 0.0453 0.0205 11.4462 0.7410 0.8348 0.2389 6.0723 2.3375 0.3194 0.2540 3.0944 2.6623 10.2932 0.0009 0.7170 2.9308 0.6941 6.4258 2.5304 0.2856 11.5670 0.6451 254.5902 1.3790 8.3837 2.2715 22.7931 8.5960 24.6702 1.3981 21.5874 13.4728 28.4002 0.9677 23.5858 18.0969 0.0017 18.0504 0.8045 3.7728 62.8127 2.1304 1.9391 14.3166 29.2375 30.5087 41.3862 11.6135 18.4515 4.0758 6.8065 3.3823 0.1531 0.5472 9.1110 8.7943 12.6073 1.2403 4.4432 36.6530 87.0566 233.8305 6.4217 30.0863 221.3174 26.2865 31.8463 109.8330 33.5921 33.0048 22.5183 4.6934 168.5771 28.6007 127.0762 26.4656 14.3595 227.7997 17.4748 30.8543 317.1610 974.9545 116.7339 202.5059 140.3361 284.7564 224.0884 37.2905 3.8771 1.8101 16.5526 10.0804 17.7285 9.4198 14.2883 10.2140 19.2333 18.9618 5.2003 2.5801 25.2445 20.7675 89.6528 49.3810 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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