Gaussian 09 GINC-KIMIK2072 CBGUSER 000094859 EM64L-G09RevD.01 21-Jun-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 216.15129999999988 0 1 AuxInfo=1/0/N:17,10,11,8,9,12,13,15,16,7,5,6,14,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;s3;s3;;s5;s5;s7s8;s7s9;s6;s6;s4;s12s14;s13s14;s7;s3;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12533.inp" -scrdir="/scratch/" chk=000094859.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 000094859 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 16 16 14 14 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 15.9949146 15.9949146 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 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 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 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 1 2 3 3 3 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 17 17 4 4 5 6 18 14 8 9 12 13 10 11 17 10 19 11 20 21 22 15 23 16 24 15 16 25 26 27 28 29 1.2548 1.2549 1.4105 1.4085 1.0163 1.4199 1.3948 1.395 1.3958 1.3958 1.3949 1.3949 1.4914 1.3948 1.087 1.3948 1.0866 1.0867 1.0868 1.3948 1.0872 1.3949 1.0866 1.3948 1.3949 1.087 1.0871 1.0952 1.0954 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 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 5 5 6 1 1 2 3 3 8 3 3 12 10 10 11 5 5 10 5 5 11 7 7 8 7 7 9 6 6 15 6 6 16 4 4 15 12 12 14 13 13 14 7 7 7 27 27 28 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 18 18 2 14 14 8 9 9 12 13 13 11 17 17 10 19 19 11 20 20 8 21 21 9 22 22 15 23 23 16 24 24 15 16 16 14 25 25 14 26 26 27 28 29 28 29 29 132.6274 113.6447 113.7278 122.0251 118.9863 118.9885 119.9876 120.0129 119.9995 120.0632 120.0705 119.8663 119.9962 120.0226 119.9812 119.9989 120.6814 119.3198 119.9993 121.5924 118.3937 120.0063 120.6817 119.3119 119.9999 120.6699 119.3289 120.0728 120.6036 119.3235 120.0596 121.5292 118.3971 120.0034 120.0009 119.9957 119.9977 117.9792 122.0231 120.0078 117.9796 122.0119 111.1314 111.1647 110.0691 106.9844 108.7071 108.6828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 18 18 5 5 18 18 1 1 2 2 3 3 9 9 3 3 8 8 3 3 13 13 3 3 12 12 11 11 17 17 10 10 17 17 10 10 10 11 11 11 5 5 19 19 5 5 20 20 6 6 23 23 6 6 24 24 4 4 16 16 4 4 15 15 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 5 5 5 6 6 6 6 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 17 17 17 17 17 17 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 8 9 8 9 12 13 12 13 15 16 15 16 10 19 10 19 11 20 11 20 15 23 15 23 16 24 16 24 8 21 8 21 9 22 9 22 27 28 29 27 28 29 7 21 7 21 7 22 7 22 14 25 14 25 14 26 14 26 12 25 12 25 13 26 13 26 149.9381 -29.991 -30.0617 150.0092 150.0557 -29.9489 -29.9445 150.0509 -0.0083 -179.9983 179.9855 -0.0045 -179.9443 0.0148 -0.0152 179.9439 179.9517 -1.4631 0.0226 178.6079 -179.9827 -0.066 0.0219 179.9386 179.9939 -1.3962 -0.0107 178.5992 0.0198 179.9201 -179.99 -0.0897 -0.0124 -179.605 179.9974 0.4048 -149.0971 -30.0544 90.4199 30.8932 149.9359 -89.5899 -0.006 -179.9077 -179.9657 0.1327 -0.0088 179.5893 -178.639 0.9591 -0.016 179.9707 -179.9338 0.0529 -0.0064 179.7124 -178.6594 1.0594 -179.9911 0.0227 -0.0011 -179.9873 -179.9977 0.2952 0.0123 -179.6948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6891 LenP2D= 22917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.60D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00418 0.00882 0.01293 0.01462 0.01600 0.01635 0.01936 0.02000 0.02117 0.02145 0.02151 0.02155 0.02155 0.02156 0.02157 0.02157 0.02157 0.02158 0.02160 0.02163 0.02174 0.02343 0.02713 0.07178 0.07265 0.09653 0.15361 0.15920 0.15975 0.15995 0.15998 0.15999 0.15999 0.16002 0.16011 0.16020 0.16124 0.16317 0.21772 0.21981 0.22480 0.22872 0.23345 0.23679 0.24407 0.24822 0.24991 0.25002 0.25092 0.26487 0.31988 0.34058 0.34207 0.34282 0.34563 0.35128 0.35150 0.35158 0.35165 0.35189 0.35198 0.35342 0.35829 0.41182 0.42139 0.42199 0.42479 0.42710 0.43384 0.45023 0.45800 0.45866 0.46276 0.46384 0.46444 0.46478 0.46596 0.48554 0.56011 0.76806 0.81517 RFO step: Lambda=-2.67040301D-07. 1 2 3 0.00303345 0.00000511 0.00000000 0.00000227 0.00000039 0.00000039 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 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 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 2.45195 2.45129 2.69258 2.64053 1.93201 2.76811 2.68377 2.68315 2.70534 2.70168 2.68171 2.68103 2.86920 2.66282 2.07316 2.66472 2.06724 2.07221 2.07243 2.64409 2.07259 2.64880 2.06393 2.67670 2.67466 2.06553 2.06611 2.08649 2.08676 2.09308 2.25644 2.01062 2.01591 2.15668 2.06275 2.06375 2.06626 2.14184 2.07373 2.06254 2.14889 2.07119 2.05161 2.11546 2.11583 2.10240 2.08772 2.09291 2.09415 2.09941 2.08901 2.11828 2.08467 2.08016 2.12601 2.08261 2.07442 2.11202 2.08378 2.08735 2.10107 2.09601 2.08527 2.08580 2.08827 2.10908 2.08136 2.12223 2.07956 2.09151 2.11435 2.07724 1.94678 1.94690 1.94003 1.88390 1.87117 1.87138 2.60592 -0.59228 -0.51189 2.57310 2.92596 -0.25232 -0.23947 2.86543 0.01684 -3.11484 -3.12577 0.02573 3.09301 -0.06717 0.00577 3.12877 -3.10374 0.00011 -0.01898 3.08487 3.11680 -0.03480 0.01022 -3.14138 -3.11622 -0.01897 -0.01149 3.08576 -0.01104 -3.13942 -3.12707 0.02773 -0.00251 -3.12577 3.11352 -0.00974 -2.63314 -0.52492 1.56273 0.53495 2.64317 -1.55236 0.00945 3.13787 -3.11350 0.01492 0.01762 3.14096 -3.08645 0.03689 0.00321 3.13590 -3.12835 0.00433 -0.00065 3.12728 -3.09817 0.02976 3.13588 0.00297 -0.01574 3.13454 -3.13712 0.01784 0.01451 -3.11371 0.00007 0.00010 0.00002 -0.00001 -0.00005 0.00006 -0.00007 -0.00001 -0.00005 0.00000 -0.00006 0.00001 -0.00006 -0.00002 -0.00002 -0.00011 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00009 0.00001 -0.00009 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00014 0.00008 0.00007 0.00001 -0.00001 0.00000 0.00006 -0.00007 0.00002 0.00003 -0.00006 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00006 -0.00003 -0.00006 0.00009 -0.00006 0.00006 -0.00001 -0.00005 0.00007 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00015 0.00014 0.00024 -0.00005 -0.00012 0.00011 -0.00011 0.00001 0.00004 0.00003 -0.00007 0.00007 0.00001 0.00003 -0.00004 -0.00013 0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00008 0.00004 -0.00007 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00083 0.00048 0.00033 -0.00017 0.00010 0.00006 0.00033 -0.00040 0.00009 0.00011 -0.00004 -0.00005 0.00001 -0.00003 0.00002 -0.00008 0.00002 0.00006 -0.00001 -0.00028 0.00031 0.00003 -0.00006 0.00003 -0.00004 0.00001 0.00003 0.00003 0.00001 -0.00004 0.00002 -0.00014 0.00014 0.00000 0.00000 0.00000 -0.00001 0.00009 -0.00008 0.00001 0.00002 -0.00003 -0.00001 -0.00005 -0.00006 0.00012 0.00000 0.00001 -0.00352 -0.00326 -0.00248 -0.00221 0.00169 0.00214 0.00064 0.00109 -0.00017 -0.00029 -0.00006 -0.00017 -0.00004 -0.00018 -0.00028 -0.00042 -0.00017 0.00034 0.00011 0.00062 0.00023 0.00016 -0.00019 -0.00026 -0.00031 0.00011 0.00014 0.00057 0.00009 0.00023 -0.00007 0.00007 -0.00026 -0.00024 -0.00010 -0.00007 -0.00033 -0.00023 -0.00029 -0.00050 -0.00040 -0.00046 0.00018 0.00004 0.00032 0.00018 0.00016 0.00014 -0.00033 -0.00035 0.00009 0.00007 0.00016 0.00014 0.00001 -0.00005 -0.00040 -0.00046 -0.00004 -0.00003 0.00007 0.00008 0.00000 0.00005 -0.00012 -0.00006 0.00000 0.00003 0.00005 0.00007 0.00000 0.00000 -0.00012 0.00003 -0.00011 0.00003 -0.00004 0.00003 -0.00010 0.00003 -0.00002 -0.00010 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00008 0.00000 -0.00009 -0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00000 -0.00021 0.00012 0.00010 0.00025 -0.00018 -0.00008 0.00014 -0.00021 0.00005 0.00004 -0.00019 0.00014 0.00004 0.00003 -0.00008 -0.00004 0.00003 0.00001 0.00001 -0.00013 0.00012 -0.00001 0.00004 -0.00003 -0.00005 -0.00004 0.00009 -0.00005 -0.00004 0.00009 -0.00003 -0.00016 0.00019 -0.00011 -0.00019 0.00030 -0.00017 0.00016 0.00001 -0.00019 0.00027 -0.00008 0.00001 0.00001 -0.00004 0.00004 -0.00001 0.00000 -0.00073 -0.00115 -0.00131 -0.00173 -0.00082 -0.00078 -0.00023 -0.00020 -0.00012 -0.00019 -0.00037 -0.00044 -0.00032 -0.00034 0.00009 0.00007 0.00039 0.00025 -0.00003 -0.00017 -0.00012 -0.00022 -0.00015 -0.00025 0.00023 0.00030 0.00026 0.00034 0.00005 -0.00010 0.00021 0.00006 0.00000 0.00005 -0.00015 -0.00010 -0.00050 -0.00044 -0.00046 -0.00034 -0.00028 -0.00030 -0.00010 0.00005 -0.00008 0.00007 -0.00002 -0.00006 0.00012 0.00008 -0.00007 0.00003 0.00003 0.00013 -0.00015 -0.00001 -0.00022 -0.00007 0.00012 0.00002 0.00019 0.00008 -0.00001 -0.00015 -0.00008 -0.00022 0.00015 0.00017 0.00029 0.00002 -0.00012 0.00012 -0.00023 0.00003 -0.00007 0.00006 -0.00011 0.00010 -0.00009 0.00006 -0.00006 -0.00023 0.00004 0.00001 0.00000 0.00002 0.00000 -0.00017 0.00004 -0.00016 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00001 -0.00104 0.00060 0.00043 0.00009 -0.00007 -0.00002 0.00047 -0.00062 0.00014 0.00015 -0.00023 0.00009 0.00005 0.00000 -0.00006 -0.00012 0.00004 0.00008 0.00000 -0.00041 0.00042 0.00002 -0.00002 0.00000 -0.00008 -0.00003 0.00012 -0.00002 -0.00003 0.00005 -0.00001 -0.00030 0.00033 -0.00011 -0.00019 0.00030 -0.00018 0.00024 -0.00006 -0.00018 0.00029 -0.00011 0.00000 -0.00004 -0.00010 0.00015 -0.00001 0.00001 -0.00425 -0.00440 -0.00379 -0.00394 0.00087 0.00136 0.00041 0.00090 -0.00029 -0.00047 -0.00043 -0.00061 -0.00036 -0.00052 -0.00019 -0.00035 0.00022 0.00059 0.00008 0.00045 0.00011 -0.00006 -0.00034 -0.00051 -0.00008 0.00042 0.00041 0.00091 0.00014 0.00014 0.00014 0.00013 -0.00026 -0.00018 -0.00025 -0.00018 -0.00083 -0.00066 -0.00075 -0.00084 -0.00067 -0.00076 0.00008 0.00009 0.00024 0.00025 0.00015 0.00007 -0.00020 -0.00028 0.00001 0.00010 0.00018 0.00027 -0.00014 -0.00006 -0.00062 -0.00054 0.00008 -0.00001 0.00026 0.00017 -0.00001 -0.00010 -0.00019 -0.00028 2.45210 2.45146 2.69287 2.64055 1.93189 2.76823 2.68354 2.68318 2.70526 2.70174 2.68160 2.68113 2.86911 2.66289 2.07310 2.66450 2.06728 2.07222 2.07243 2.64411 2.07259 2.64864 2.06397 2.67654 2.67466 2.06554 2.06611 2.08644 2.08672 2.09307 2.25540 2.01122 2.01633 2.15677 2.06268 2.06373 2.06674 2.14123 2.07386 2.06269 2.14866 2.07128 2.05166 2.11546 2.11578 2.10228 2.08777 2.09298 2.09415 2.09900 2.08944 2.11830 2.08465 2.08016 2.12593 2.08258 2.07453 2.11200 2.08375 2.08739 2.10106 2.09571 2.08559 2.08568 2.08808 2.10938 2.08118 2.12248 2.07950 2.09133 2.11464 2.07713 1.94678 1.94686 1.93993 1.88406 1.87116 1.87138 2.60166 -0.59668 -0.51568 2.56916 2.92684 -0.25096 -0.23906 2.86633 0.01655 -3.11532 -3.12620 0.02512 3.09265 -0.06769 0.00557 3.12842 -3.10352 0.00070 -0.01890 3.08532 3.11691 -0.03486 0.00988 3.14129 -3.11630 -0.01856 -0.01108 3.08667 -0.01089 -3.13928 -3.12694 0.02786 -0.00277 -3.12595 3.11327 -0.00991 -2.63398 -0.52559 1.56198 0.53411 2.64250 -1.55312 0.00953 3.13795 -3.11326 0.01516 0.01777 3.14104 -3.08666 0.03661 0.00322 3.13600 -3.12817 0.00461 -0.00079 3.12723 -3.09879 0.02923 3.13596 0.00296 -0.01548 3.13471 -3.13714 0.01774 0.01432 -3.11399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000032 0.009409 0.003033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.744574e-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 1 2 3 3 3 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 17 17 4 4 5 6 18 14 8 9 12 13 10 11 17 10 19 11 20 21 22 15 23 16 24 15 16 25 26 27 28 29 1.2975 1.2972 1.4249 1.3973 1.0224 1.4648 1.4202 1.4199 1.4316 1.4297 1.4191 1.4187 1.5183 1.4091 1.0971 1.4101 1.0939 1.0966 1.0967 1.3992 1.0968 1.4017 1.0922 1.4164 1.4154 1.093 1.0933 1.1041 1.1043 1.1076 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 5 5 6 1 1 2 3 3 8 3 3 12 10 10 11 5 5 10 5 5 11 7 7 8 7 7 9 6 6 15 6 6 16 4 4 15 12 12 14 13 13 14 7 7 7 27 27 28 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 18 18 2 14 14 8 9 9 12 13 13 11 17 17 10 19 19 11 20 20 8 21 21 9 22 22 15 23 23 16 24 24 15 16 16 14 25 25 14 26 26 27 28 29 28 29 29 129.2843 115.2002 115.5029 123.5688 118.187 118.2442 118.3881 122.7185 118.8158 118.1746 123.1225 118.6704 117.5485 121.2068 121.2282 120.4589 119.6178 119.9147 119.9857 120.2875 119.6916 121.3685 119.4429 119.1843 121.8116 119.325 118.8552 121.0096 119.3916 119.5963 120.3822 120.0926 119.4769 119.5073 119.6491 120.8411 119.2531 121.595 119.1499 119.8349 121.1435 119.0171 111.5421 111.5493 111.1554 107.9398 107.2104 107.2219 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 6 6 18 18 5 5 18 18 1 1 2 2 3 3 9 9 3 3 8 8 3 3 13 13 3 3 12 12 11 11 17 17 10 10 17 17 10 10 10 11 11 11 5 5 19 19 5 5 20 20 6 6 23 23 6 6 24 24 4 4 16 16 4 4 15 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 5 5 5 6 6 6 6 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 17 17 17 17 17 17 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 8 9 8 9 12 13 12 13 15 16 15 16 10 19 10 19 11 20 11 20 15 23 15 23 16 24 16 24 8 21 8 21 9 22 9 22 27 28 29 27 28 29 7 21 7 21 7 22 7 22 14 25 14 25 14 26 14 26 12 25 12 25 13 26 13 149.308 -33.935 -29.3293 147.4278 167.6453 -14.4566 -13.7208 164.1772 0.9649 -178.4674 -179.0932 1.4745 177.2166 -3.8484 0.3305 179.2655 -177.8314 0.0061 -1.0876 176.7499 178.5795 -1.994 0.5858 180.0124 -178.5464 -1.0871 -0.6582 176.8011 -0.6324 -179.8756 -179.168 1.5888 -0.1437 -179.0932 178.3916 -0.5579 -150.8681 -30.0758 89.5378 30.6503 151.4425 -88.9439 0.5415 179.7866 -178.3904 0.8547 1.0097 179.964 -176.8407 2.1136 0.184 179.6736 -179.2415 0.2482 -0.0373 179.1802 -177.5122 1.7053 179.6726 0.1704 -0.902 179.5957 -179.744 1.0219 0.8314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:17,10,11,8,9,12,13,15,16,7,5,6,14,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;s3;s3;;s5;s5;s7s8;s7s9;s6;s6;s4;s12s14;s13s14;s7;s3;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195264 0.000000 6.324109 6.324160 0.000000 1.254788 1.254872 5.620040 0.000000 7.473725 7.204855 1.410508 6.656697 0.000000 4.943103 4.943102 1.408457 4.211583 2.581492 0.000000 9.947093 9.337265 4.200260 9.010864 2.789753 5.257135 0.000000 8.690538 8.425848 2.429347 7.885344 1.394822 3.751446 2.416012 0.000000 7.598046 7.103476 2.429797 6.699605 1.394983 3.121096 2.415969 2.416036 0.000000 9.852286 9.414366 3.705033 8.978800 2.415857 4.955703 1.394897 1.394785 2.789672 0.000000 8.903614 8.252098 3.705407 7.957821 2.416043 4.497535 1.394889 2.789786 1.394833 2.415979 0.000000 4.121803 4.721531 2.429351 3.714122 3.753758 1.395815 6.481236 4.853592 4.310701 6.124869 5.704357 0.000000 4.721656 4.121930 2.429404 3.714282 3.121872 1.395772 5.390852 4.309345 3.252377 5.312900 4.498418 2.415955 0.000000 2.305990 2.306086 4.200095 1.419944 5.258785 2.791639 7.692514 6.480433 5.391868 7.599634 6.695692 2.415889 2.416114 0.000000 2.727735 3.569945 3.705078 2.437743 4.957961 2.417653 7.600422 6.124684 5.314434 7.355462 6.695932 1.394827 2.789829 1.394834 0.000000 3.569888 2.727798 3.705052 2.437766 4.498525 2.417503 6.694927 5.703041 4.498838 6.694470 5.703727 2.789556 1.394883 1.394895 2.415924 0.000000 11.329677 10.603035 5.691655 10.358388 4.281148 6.725626 1.491395 3.781995 3.781641 2.500352 2.499825 7.957011 6.765434 9.077901 9.049330 8.021761 0.000000 6.659671 6.920339 1.016283 6.100325 2.042595 2.041701 4.701082 2.589569 3.256276 3.958419 4.423452 2.590492 3.256731 4.701974 3.959454 4.424055 6.170078 0.000000 8.859864 8.748133 2.669915 8.132435 2.162022 3.998052 3.396429 1.086985 3.405654 2.147508 3.876715 4.939352 4.715082 6.727832 6.247376 6.071564 4.646567 2.443605 0.000000 6.854863 6.336686 2.686217 5.959596 2.171347 2.894265 3.389457 3.411059 1.086574 3.875773 2.137197 3.955941 2.850289 4.733145 4.760220 3.890375 4.636009 3.607405 4.319484 0.000000 10.792670 10.374653 4.574300 9.932509 3.396021 5.871299 2.161897 2.147230 3.876365 1.086750 3.405376 7.000130 6.265986 8.547032 8.263230 7.651263 2.719133 4.665933 2.459098 4.962494 0.000000 9.205997 8.427856 4.574971 8.235490 3.396354 5.172099 2.161795 3.876502 2.147484 3.405325 1.086784 6.334567 5.002179 7.071912 7.193831 6.053727 2.718090 5.359360 4.963455 2.443926 4.311030 0.000000 4.771631 5.677463 2.669932 4.583333 4.000438 2.162258 6.728991 4.939755 4.716441 6.248038 6.073069 1.087178 3.405665 3.396533 2.147744 3.876680 8.204528 2.444314 4.886425 4.487218 7.048203 6.769224 0.000000 5.669154 4.758136 2.685840 4.573292 2.894051 2.171421 4.731089 3.954108 2.849232 4.757916 3.888744 3.411034 1.086596 3.389615 3.875951 2.137296 6.021285 3.607685 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1.760749 0.000000 11.855642 11.262040 6.153819 10.946862 4.768781 7.244240 2.131292 4.267473 4.262906 3.018667 3.012155 8.379733 7.423829 9.652014 9.515713 8.685832 1.094480 6.550233 5.090570 5.068657 3.141037 3.127995 8.520181 6.778332 10.401591 9.006459 1.779433 1.779250 0.000000 1.6247694 0.1730230 0.1617394 -9.96083 -9.95876 -9.93254 -9.93043 -9.92757 -9.92339 -9.91705 -9.91613 -9.91290 -9.91249 -9.91125 -9.89360 -1.12832 -0.95754 -0.89548 -0.82208 -0.79685 -0.75011 -0.71325 -0.70851 -0.69615 -0.65437 -0.62004 -0.58859 -0.57220 -0.55275 -0.53922 -0.50925 -0.49919 -0.47523 -0.47502 -0.44999 -0.43253 -0.42704 -0.42049 -0.41273 -0.40321 -0.39898 -0.39332 -0.38891 -0.37396 -0.37146 -0.34977 -0.34174 -0.33381 -0.32150 -0.31530 -0.29597 -0.25879 -0.24943 -0.24831 -0.24516 -0.24249 -0.21894 -0.19016 -0.11562 -0.06184 -0.04941 -0.04427 -0.01481 0.04826 0.07417 0.07852 0.08571 0.09916 0.10148 0.12690 0.12887 0.13098 0.13777 0.14540 0.14894 0.15319 0.15687 0.15986 0.16640 0.17010 0.18759 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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0.75925 0.34637 0.90931 0.88025 0.81811 -0.12713 -0.11668 0.06765 1.17430 0.81406 0.74864 0.53072 0.91963 0.90342 0.82724 0.08011 0.22846 0.21228 1.17430 0.81405 0.75144 0.51474 0.93982 0.88591 0.82375 0.15916 0.11974 0.20561 1.17436 0.81404 0.75324 0.52933 0.92576 0.88470 0.82211 0.16720 0.11129 0.20674 1.17436 0.81401 0.75250 0.54055 0.91504 0.89726 0.82004 0.05228 0.22280 0.21304 1.17429 0.81407 0.74671 0.54815 0.91734 0.92168 0.81540 0.07057 0.19641 0.22049 1.17429 0.81406 0.74997 0.53052 0.93754 0.90477 0.81038 0.11877 0.10759 0.22372 1.17424 0.81401 0.76651 0.29946 0.81610 0.92840 0.89291 -0.06701 -0.15183 0.14221 1.17436 0.81404 0.75662 0.54049 0.94679 0.90126 0.77908 0.13729 0.11242 0.19803 1.17436 0.81401 0.75566 0.55239 0.91791 0.93189 0.77743 0.08140 0.17496 0.19664 1.17415 0.81430 0.72544 0.71597 0.89683 0.92483 0.93457 0.16480 0.22217 0.23707 0.50154 0.20177 0.51917 0.24097 0.51837 0.21593 0.51995 0.23728 0.51996 0.23610 0.51718 0.23364 0.51607 0.20709 0.51070 0.20085 0.51073 0.20094 0.51399 0.25961 0.51391 0.26151 0.51198 0.24955 -7.7696 2.6188 0.0791 8.1994 -127.3193 -89.7848 -99.4946 9.1795 -1.6089 2.3224 -21.7864 15.7481 6.0383 9.1795 -1.6089 2.3224 -276.5020 27.5709 0.1378 -12.0160 36.7876 11.4900 12.4330 -1.1403 -3.8606 -10.6772 -8321.4079 -715.5935 -262.8429 203.2276 -8.1983 5.1370 0.4313 4.3491 -0.9827 -1384.4448 -1252.6486 -161.9179 64.3067 -22.0035 -16.7114 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 0 216.15129999999988 AuxInfo=1/0/N:17,10,11,8,9,12,13,15,16,7,5,6,14,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;s3;s3;;s5;s5;s7s8;s7s9;s6;s6;s4;s12s14;s13s14;s7;s3;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286372 0.000000 6.394930 6.416867 0.000000 1.297518 1.297169 5.689742 0.000000 7.562238 7.261621 1.424852 6.717574 0.000000 5.039019 5.037994 1.397309 4.293733 2.550276 0.000000 10.171538 9.485910 4.291153 9.186521 2.867778 5.319024 0.000000 8.756991 8.519591 2.443626 7.954420 1.420189 3.736814 2.466017 0.000000 7.805460 7.182922 2.496643 6.833185 1.419862 3.149773 2.471916 2.444751 0.000000 9.968643 9.531035 3.741003 9.084139 2.455892 4.963685 1.419102 1.409105 2.819022 0.000000 9.146746 8.360339 3.772887 8.122859 2.450658 4.537526 1.418741 2.809330 1.410112 2.426728 0.000000 4.175424 4.800785 2.427132 3.766913 3.792247 1.431603 6.632198 4.847569 4.479929 6.165305 5.881070 0.000000 4.808740 4.181601 2.485886 3.774295 3.095683 1.429669 5.431642 4.358295 3.182307 5.361880 4.458602 2.461170 0.000000 2.371664 2.372076 4.225031 1.464822 5.273508 2.828917 7.818041 6.504312 5.478771 7.657270 6.809439 2.429203 2.437618 0.000000 2.776856 3.653823 3.717141 2.489154 4.999176 2.463968 7.766291 6.130779 5.485861 7.409722 6.887102 1.399192 2.838919 1.416446 0.000000 3.653767 2.780385 3.752759 2.490020 4.491329 2.456773 6.768495 5.750567 4.485838 6.755048 5.718071 2.825860 1.401686 1.415368 2.462750 0.000000 11.605249 10.792862 5.808912 10.579415 4.385957 6.819431 1.518315 3.859776 3.863905 2.559667 2.559625 8.143489 6.838845 9.245476 9.257142 8.132031 0.000000 6.704163 7.029759 1.022376 6.167241 2.077489 2.056184 4.785947 2.613358 3.324104 3.992699 4.486271 2.549302 3.356908 4.727937 3.939256 4.502296 6.275521 0.000000 8.847870 8.825707 2.657790 8.155380 2.181858 3.960964 3.455212 1.097068 3.440239 2.175094 3.906237 4.849144 4.787785 6.709739 6.170987 6.122279 4.733855 2.444720 0.000000 7.117250 6.409337 2.753483 6.118824 2.186190 2.939634 3.454514 3.441310 1.093938 3.912008 2.171011 4.188082 2.721602 4.846499 4.997155 3.847438 4.729195 3.672288 4.352212 0.000000 10.884879 10.502611 4.609019 10.031870 3.443061 5.880551 2.178571 2.166786 3.915534 1.096567 3.425071 7.012574 6.342724 8.599889 8.290247 7.731544 2.766413 4.696270 2.490983 5.008486 0.000000 9.512450 8.543536 4.656251 8.436259 3.437255 5.232092 2.177060 3.905926 2.164197 3.424409 1.096682 6.563385 4.943485 7.218699 7.444222 6.061574 2.764303 5.434106 5.002871 2.481502 4.337670 0.000000 4.832490 5.771959 2.644355 4.649114 4.049761 2.189421 6.893121 4.904033 4.929856 6.269311 6.289747 1.096770 3.455028 3.424401 2.162514 3.922614 8.403045 2.332079 4.729448 4.780953 7.022198 7.054598 0.000000 5.771239 4.829626 2.750138 4.647597 2.829606 2.191496 4.696978 4.017803 2.622886 4.797853 3.707044 3.455220 1.092185 3.425041 3.930327 2.159681 6.020168 3.733803 4.618077 2.264648 5.792881 4.128879 4.364123 0.000000 2.432395 3.977803 4.605839 2.689469 5.949751 3.463775 8.757995 7.020814 6.496969 8.339357 7.905233 2.180588 3.931605 2.170094 1.093033 3.443952 10.258256 4.654232 6.964271 6.009046 9.182985 8.471043 2.513630 5.022883 0.000000 3.977271 2.435483 4.657480 2.689156 5.191244 3.455723 7.159189 6.430419 4.973726 7.297600 6.054476 3.918727 2.178371 2.167931 3.443346 1.093338 8.420114 5.479128 6.886267 4.278952 8.281622 6.247170 5.015489 2.504780 4.330029 0.000000 11.727518 10.716496 6.315768 10.632746 4.904239 7.163403 2.180703 4.614012 4.121286 3.431612 2.730298 8.538510 6.968140 9.373869 9.544503 8.168357 1.104122 6.912655 5.560849 4.818402 3.758939 2.531769 8.917663 6.054246 10.581648 8.318009 0.000000 12.211628 11.415238 6.301618 11.192083 4.906084 7.368935 2.180904 4.116015 4.622688 2.727972 3.433408 8.684765 7.423454 9.844850 9.828754 8.733519 1.104267 6.685352 4.814048 5.568571 2.526117 3.762251 8.906266 6.596424 10.824202 9.025051 1.785942 0.000000 12.159020 11.447515 6.273299 11.179533 4.885917 7.344340 2.178515 4.358487 4.355364 3.091949 3.087746 8.598052 7.481251 9.829716 9.753979 8.784431 1.107610 6.654948 5.194573 5.165944 3.204780 3.189943 8.768080 6.740629 10.715346 9.127852 1.780330 1.780579 0.000000 1.6141962 0.1685605 0.1558084 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6849 LenP2D= 22717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.82D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -761.074718844397 -761.212118100307 -0.137399255911 -761.406197976095 -0.194079875788 -761.435378948819 -0.029180972724 -761.460735671360 -0.025356722540 -761.464559575036 -0.003823903676 -761.469587205246 -0.005027630210 -761.470610844053 -0.001023638807 -761.470677402751 -0.000066558698 -761.470681575666 -0.000004172915 -761.470790305807 -0.000108730141 -761.470790546106 -0.000000240299 -761.470790553591 -0.000000007485 -761.470790632012 -0.000000078422 -761.470790736534 -0.000000104522 -761.470790741128 -0.000000004594 -761.470790741442 -0.000000000314 -761.470790741501 -0.000000000059 -761.470790741523 -0.000000000022 -761.470790742 19 7.589018132883e+02 -3.919783907929e+03 1.326965125357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.05678319e+00 1.03030358e+00 3.11041170e-02 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 8 8 7 7 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 0.035414097 0.036717014 -0.022107660 0.004287473 -0.050768017 0.021397555 0.009700627 0.021720999 0.001565496 -0.006083826 0.002073509 -0.000183187 0.023435184 -0.004909951 0.003018492 -0.038803077 -0.001138957 -0.000865181 -0.014724515 -0.009375266 0.001881430 -0.006684044 0.012233945 0.006697297 0.002369682 -0.014980435 -0.009967124 0.001970412 0.008687057 0.001947633 0.008026565 -0.001491143 -0.002769320 0.012851013 0.010936312 -0.003203559 0.007546929 -0.020003119 0.004562469 -0.012998100 0.004607338 -0.000554715 -0.001122385 0.019444386 -0.005758332 -0.013148234 -0.012930405 0.007431863 -0.006315221 -0.005251958 0.002601394 -0.000009210 0.006954074 -0.001565537 0.002660469 0.005258248 0.003990046 0.006574259 0.000557670 -0.001358007 -0.005411851 0.001200326 0.002637707 -0.001777315 -0.005230052 -0.002651857 -0.002183021 0.004532472 -0.002722867 -0.005309567 -0.000425137 0.000942442 0.006737265 -0.001988780 -0.000715997 0.006523924 -0.002673172 0.000771374 -0.001107494 -0.005742499 -0.002729742 -0.005290336 0.001925999 0.003104174 -0.007129702 0.000059541 -0.005396286 0.050768017 0.011876468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -761.487818353859 -761.487920696361 -0.000102342502 -761.487918142394 0.000002553967 -761.487921097875 -0.000002955481 -761.487983726094 -0.000062628219 -761.487980659075 0.000003067019 -761.487984111140 -0.000003452065 -761.487984012480 0.000000098661 -761.487984156954 -0.000000144474 -761.487984163835 -0.000000006881 -761.487984163984 -0.000000000149 -761.487984164060 -0.000000000076 -761.487984164053 0.000000000007 -761.487984164 13 7.578060512283e+02 -3.887729149809e+03 1.311628913408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 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 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13275 0.85885 0.98899 0.93026 1.10965 1.12796 1.05060 0.32112 0.33594 0.37580 1.13275 0.85885 0.98911 0.92997 1.35664 0.88645 1.04517 0.45378 0.20510 0.37250 1.15906 0.83120 0.81303 0.76616 0.95690 0.98049 1.19410 0.11564 0.19417 0.49330 1.15965 0.83048 0.89273 0.64680 0.99757 0.94830 0.96521 0.16242 0.07791 0.30174 1.17438 0.81415 0.76242 0.32512 0.83251 0.89726 0.84532 -0.07391 -0.09866 0.06832 1.17443 0.81409 0.77055 0.32222 0.84327 0.93012 0.78664 -0.08290 -0.18220 0.14315 1.17442 0.81408 0.75773 0.38835 0.89612 0.87801 0.79768 -0.11905 -0.13331 0.10446 1.17435 0.81409 0.74850 0.55059 0.90842 0.90309 0.81237 0.08675 0.21879 0.21921 1.17434 0.81408 0.75084 0.53571 0.93171 0.88494 0.81022 0.15150 0.10993 0.21641 1.17440 0.81407 0.75329 0.54457 0.91854 0.88612 0.80386 0.15364 0.09410 0.21953 1.17440 0.81404 0.75212 0.55844 0.90385 0.90310 0.80179 0.04421 0.21333 0.21675 1.17432 0.81412 0.74488 0.56240 0.90810 0.91703 0.80841 0.07324 0.16473 0.25190 1.17431 0.81411 0.74787 0.54119 0.93718 0.89804 0.80162 0.11470 0.08294 0.24228 1.17434 0.81406 0.76343 0.35359 0.79302 0.92430 0.87404 -0.08513 -0.19441 0.19954 1.17439 0.81405 0.75671 0.55099 0.95021 0.90993 0.75084 0.12648 0.10617 0.20808 1.17439 0.81402 0.75545 0.56847 0.91377 0.94481 0.75136 0.07994 0.15775 0.21053 1.17419 0.81433 0.72335 0.73079 0.88245 0.92098 0.92853 0.16377 0.22886 0.23756 0.49650 0.19782 0.51468 0.25130 0.51501 0.21675 0.51568 0.24982 0.51560 0.24907 0.51402 0.25360 0.51385 0.21114 0.50692 0.20769 0.50694 0.20887 0.50981 0.26206 0.50972 0.26406 0.50655 0.25529 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 O O N N 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 -0.231923 -0.230331 -0.504055 0.017189 0.453094 0.480622 0.441513 -0.436154 -0.379680 -0.362112 -0.382057 -0.419121 -0.354242 0.383200 -0.347855 -0.370505 -0.804821 0.305687 0.234015 0.268236 0.234494 0.235324 0.232380 0.275011 0.285391 0.284192 0.228129 0.226219 0.238163 0.00000 -3.40240408e+00 1.03266300e+00 -1.01129437e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6480 2.6248 -0.2570 9.0413 -127.7249 -88.7545 -101.3196 9.1065 -2.3419 2.1737 -21.7919 17.1785 4.6134 9.1065 -2.3419 2.1737 -316.1935 28.5649 0.2623 -16.9846 30.9176 4.2509 13.3290 -1.5895 -4.3369 -10.4452 -8588.3582 -759.8203 -211.4768 182.8788 -77.7078 -18.3218 -1.7721 -10.5723 -1.0579 -1428.4915 -1290.4137 -171.6091 60.4091 -20.2418 -30.9532 0 -761.4879842 4.558E-9 4.732E-5 -16.2017141,12.7717864,3.4299277,6.77046,-1.7411781,1.6161006 C01 [X(C13H12N2O2)] -3.4024041 1.032663 -0.1011294 @ 0.000045383 0.000053780 -0.000014329 0.000010601 -0.000093298 0.000040088 0.000014968 0.000136653 -0.000001033 -0.000005534 0.000005361 -0.000014817 -0.000072086 -0.000003250 0.000043536 0.000034288 0.000009283 0.000023387 -0.000060306 0.000040853 0.000028428 0.000034488 -0.000028200 -0.000022150 -0.000108203 -0.000079020 -0.000034764 0.000014104 -0.000044801 -0.000024272 0.000113822 0.000052237 0.000009126 -0.000030873 -0.000062679 0.000017351 0.000113565 -0.000042999 0.000009373 -0.000186879 0.000143097 -0.000018109 0.000066196 -0.000012230 -0.000012902 -0.000074972 -0.000040291 0.000012756 0.000028083 -0.000010610 0.000027438 0.000009735 -0.000055060 -0.000037161 0.000000707 -0.000017298 -0.000004843 0.000030469 0.000018333 0.000024912 0.000001673 0.000004741 -0.000007165 -0.000006526 -0.000003945 0.000013362 -0.000010140 -0.000012237 -0.000026004 -0.000045168 0.000022535 -0.000024831 0.000018200 -0.000029160 0.000004904 0.000038741 0.000015928 0.000001760 0.000002705 0.000022735 -0.000007460 0.000014767 0.000008372 -0.000014783 0.000008191 0.000001172 0.000008204 216.15129999999988 AuxInfo=1/0/N:17,10,11,8,9,12,13,15,16,7,5,6,14,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;s3;s3;;s5;s5;s7s8;s7s9;s6;s6;s4;s12s14;s13s14;s7;s3;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000094859 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:17,10,11,8,9,12,13,15,16,7,5,6,14,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;s3;s3;;s5;s5;s7s8;s7s9;s6;s6;s4;s12s14;s13s14;s7;s3;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21307.inp" -scrdir="/scratch/" chk=000094859-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 000094859 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 16 16 14 14 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 15.9949146 15.9949146 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 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 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 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| 0.000195 0.000048 0.034512 0.008482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.079180e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1056.8062096427 194 456 194 60 60 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 29 29 29 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 0 216.15129999999988 AuxInfo=1/0/N:17,10,11,8,9,12,13,15,16,7,5,6,14,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;s3;s3;;s5;s5;s7s8;s7s9;s6;s6;s4;s12s14;s13s14;s7;s3;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286373 0.000000 6.394931 6.416867 0.000000 1.297519 1.297168 5.689742 0.000000 7.562238 7.261620 1.424852 6.717574 0.000000 5.039019 5.037993 1.397310 4.293732 2.550276 0.000000 10.171538 9.485910 4.291154 9.186520 2.867778 5.319024 0.000000 8.756991 8.519590 2.443626 7.954420 1.420188 3.736814 2.466017 0.000000 7.805460 7.182922 2.496644 6.833185 1.419863 3.149773 2.471916 2.444750 0.000000 9.968643 9.531036 3.741003 9.084139 2.455893 4.963686 1.419102 1.409106 2.819022 0.000000 9.146746 8.360339 3.772887 8.122859 2.450658 4.537526 1.418742 2.809330 1.410112 2.426729 0.000000 4.175424 4.800784 2.427132 3.766913 3.792246 1.431603 6.632198 4.847568 4.479929 6.165305 5.881070 0.000000 4.808739 4.181600 2.485887 3.774295 3.095683 1.429669 5.431642 4.358294 3.182307 5.361880 4.458602 2.461168 0.000000 2.371664 2.372075 4.225032 1.464822 5.273508 2.828917 7.818041 6.504311 5.478771 7.657270 6.809438 2.429202 2.437617 0.000000 2.776856 3.653823 3.717141 2.489154 4.999177 2.463968 7.766291 6.130779 5.485861 7.409723 6.887103 1.399192 2.838919 1.416447 0.000000 3.653767 2.780385 3.752759 2.490019 4.491329 2.456772 6.768495 5.750567 4.485838 6.755048 5.718072 2.825859 1.401686 1.415367 2.462750 0.000000 11.605249 10.792863 5.808912 10.579415 4.385957 6.819431 1.518315 3.859776 3.863905 2.559667 2.559625 8.143489 6.838846 9.245476 9.257142 8.132032 0.000000 6.704163 7.029759 1.022376 6.167241 2.077489 2.056185 4.785947 2.613358 3.324104 3.992699 4.486271 2.549302 3.356908 4.727937 3.939256 4.502296 6.275521 0.000000 8.847871 8.825707 2.657790 8.155380 2.181858 3.960965 3.455212 1.097069 3.440240 2.175094 3.906237 4.849144 4.787786 6.709739 6.170988 6.122280 4.733854 2.444721 0.000000 7.117251 6.409337 2.753484 6.118824 2.186191 2.939634 3.454513 3.441309 1.093937 3.912008 2.171010 4.188082 2.721602 4.846499 4.997155 3.847438 4.729195 3.672288 4.352212 0.000000 10.884879 10.502610 4.609018 10.031869 3.443060 5.880551 2.178570 2.166786 3.915533 1.096566 3.425071 7.012574 6.342724 8.599888 8.290247 7.731544 2.766412 4.696270 2.490983 5.008486 0.000000 9.512450 8.543536 4.656251 8.436258 3.437255 5.232092 2.177059 3.905926 2.164196 3.424410 1.096681 6.563385 4.943485 7.218698 7.444223 6.061574 2.764303 5.434106 5.002871 2.481501 4.337669 0.000000 4.832490 5.771959 2.644355 4.649114 4.049761 2.189422 6.893121 4.904032 4.929856 6.269311 6.289747 1.096770 3.455028 3.424401 2.162514 3.922614 8.403045 2.332079 4.729448 4.780953 7.022197 7.054598 0.000000 5.771239 4.829625 2.750138 4.647597 2.829606 2.191495 4.696978 4.017802 2.622886 4.797853 3.707044 3.455219 1.092185 3.425040 3.930327 2.159681 6.020169 3.733803 4.618077 2.264648 5.792880 4.128880 4.364123 0.000000 2.432395 3.977803 4.605839 2.689469 5.949750 3.463775 8.757995 7.020814 6.496969 8.339357 7.905233 2.180588 3.931605 2.170095 1.093032 3.443952 10.258257 4.654232 6.964271 6.009047 9.182984 8.471043 2.513629 5.022883 0.000000 3.977271 2.435483 4.657481 2.689156 5.191244 3.455723 7.159189 6.430419 4.973726 7.297601 6.054476 3.918727 2.178371 2.167931 3.443347 1.093339 8.420114 5.479128 6.886268 4.278952 8.281621 6.247170 5.015489 2.504780 4.330029 0.000000 11.727518 10.716496 6.315769 10.632746 4.904239 7.163403 2.180703 4.614012 4.121286 3.431612 2.730298 8.538510 6.968140 9.373868 9.544503 8.168358 1.104123 6.912655 5.560849 4.818402 3.758938 2.531769 8.917663 6.054246 10.581648 8.318009 0.000000 12.211628 11.415237 6.301618 11.192083 4.906084 7.368934 2.180903 4.116014 4.622687 2.727972 3.433407 8.684764 7.423454 9.844850 9.828754 8.733519 1.104267 6.685351 4.814048 5.568570 2.526116 3.762251 8.906266 6.596424 10.824201 9.025051 1.785942 0.000000 12.159020 11.447515 6.273299 11.179532 4.885917 7.344340 2.178515 4.358487 4.355363 3.091949 3.087746 8.598052 7.481251 9.829716 9.753979 8.784431 1.107610 6.654948 5.194573 5.165943 3.204780 3.189942 8.768080 6.740629 10.715345 9.127852 1.780330 1.780579 0.000000 C13H12N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:17,10,11,8,9,12,13,15,16,7,5,6,14,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;s3;s3;;s5;s5;s7s8;s7s9;s6;s6;s4;s12s14;s13s14;s7;s3;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6141964 0.1685605 0.1558084 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= 8001 NPrTT= 41434 LenC2= 6849 LenP2D= 22717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.82D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -761.092382743178 -761.233490053962 -0.141107310785 -761.440453571502 -0.206963517539 -761.470324728676 -0.029871157174 -761.475489506357 -0.005164777681 -761.481679747640 -0.006190241283 -761.487800060710 -0.006120313070 -761.487906073862 -0.000106013152 -761.487925671143 -0.000019597281 -761.487929331146 -0.000003660003 -761.487989819836 -0.000060488690 -761.487989953576 -0.000000133740 -761.487989997777 -0.000000044201 -761.487990053320 -0.000000055542 -761.487990090168 -0.000000036848 -761.487990096634 -0.000000006467 -761.487990097033 -0.000000000399 -761.487990097071 -0.000000000037 -761.487990097068 0.000000000003 -761.487990097 19 7.578059901129e+02 -3.887729038551e+03 1.311628848698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614134. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.93D-15 1.11D-09 XBig12= 1.75D+03 3.69D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.93D-15 1.11D-09 XBig12= 4.59D+02 6.02D+00. 87 vectors produced by pass 2 Test12= 8.93D-15 1.11D-09 XBig12= 2.17D+00 1.59D-01. 87 vectors produced by pass 3 Test12= 8.93D-15 1.11D-09 XBig12= 1.94D-03 7.17D-03. 68 vectors produced by pass 4 Test12= 8.93D-15 1.11D-09 XBig12= 4.28D-07 8.15D-05. 14 vectors produced by pass 5 Test12= 8.93D-15 1.11D-09 XBig12= 3.73D-11 1.08D-06. 2 vectors produced by pass 6 Test12= 8.93D-15 1.11D-09 XBig12= 1.10D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 432 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.855 5.992 158.561 -7.523 -1.322 80.680 752.863 41.674 394.564 -24.169 7.884 139.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1554.500S 2017-06-21T03:08:37.000+02:00 -18.77957 -18.77953 -14.19166 -14.05723 -9.98369 -9.96965 -9.96099 -9.93440 -9.93356 -9.93157 -9.92929 -9.92786 -9.92501 -9.92302 -9.92149 -9.92068 -9.90391 -1.08698 -0.93120 -0.89951 -0.80939 -0.79001 -0.73704 -0.70936 -0.70292 -0.69383 -0.64982 -0.62012 -0.58682 -0.56963 -0.55270 -0.53836 -0.50687 -0.50108 -0.47395 -0.44981 -0.44219 -0.43507 -0.42953 -0.41724 -0.41008 -0.40218 -0.39765 -0.39266 -0.38506 -0.37746 -0.37466 -0.35213 -0.33972 -0.33257 -0.32514 -0.31637 -0.29889 -0.25600 -0.24636 -0.24517 -0.24392 -0.23938 -0.21959 -0.19354 -0.12012 -0.06189 -0.05640 -0.05386 -0.02122 0.03705 0.06695 0.07330 0.07741 0.08880 0.09271 0.10315 0.11985 0.12733 0.13319 0.14023 0.14231 0.14759 0.15387 0.15506 0.16082 0.16327 0.17261 0.18575 0.18931 0.19985 0.20589 0.22032 0.23584 0.24833 0.25058 0.25826 0.26663 0.27232 0.27895 0.30045 0.30282 0.31381 0.31743 0.32155 0.32628 0.32843 0.33703 0.34335 0.35274 0.35499 0.35676 0.36948 0.37184 0.38010 0.38116 0.39288 0.39530 0.40096 0.40560 0.40798 0.41561 0.42157 0.43987 0.44676 0.45963 0.47337 0.47685 0.49126 0.50936 0.51326 0.53571 0.54659 0.56268 0.58143 0.58741 0.60198 0.61241 0.61364 0.63131 0.64067 0.64555 0.65438 0.68853 0.69224 0.70079 0.73279 0.73799 0.74974 0.81509 0.82708 0.86184 0.87897 0.87931 0.89840 0.90935 0.91674 0.94001 0.94670 0.95745 0.96402 0.97341 1.00586 1.02061 1.02965 1.04599 1.07138 1.07943 1.12585 1.15557 1.17998 1.21140 1.24118 1.26555 1.31134 1.34873 1.37670 1.44788 1.46048 1.50726 1.55689 1.75844 22.25142 22.30503 22.51582 22.52529 22.54929 22.55732 22.59648 22.60116 22.64126 22.67648 22.69659 22.75049 22.76531 31.36426 31.51662 41.46773 41.57368 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 O O N N 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 -0.231921 -0.230331 -0.504025 0.017191 0.453075 0.480597 0.441508 -0.436138 -0.379701 -0.362099 -0.382063 -0.419118 -0.354253 0.383208 -0.347876 -0.370501 -0.804824 0.305681 0.234012 0.268246 0.234498 0.235321 0.232383 0.275021 0.285402 0.284192 0.228130 0.226221 0.238165 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C C C C C C C -0.231921 -0.230331 -0.198344 0.017191 0.453075 0.480597 0.441508 -0.202126 -0.111455 -0.127601 -0.146743 -0.186734 -0.079232 0.383208 -0.062474 -0.086309 -0.112308 0.00000 3.38661038e+00 1.08391028e+00 9.58168485e-02 3.66855258e+02 5.99209642e+00 1.58561493e+02 -7.52308098e+00 -1.32173497e+00 8.06796616e+01 -25.2184 0.0001 0.0004 0.0006 2.9806 4.2147 11.1208 34.6618 41.0711 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.8528 34.6586 41.0601 61.9822 85.7337 120.9684 145.1748 201.8323 239.5486 275.4973 310.5138 323.5465 371.4245 407.7056 417.4786 421.9127 484.8179 492.2936 509.8015 551.9536 553.6421 622.0188 628.0051 655.5754 664.7318 707.7164 726.2466 760.5935 773.5641 808.6105 821.4451 829.0589 835.8348 857.6015 871.6422 945.0546 966.4479 979.5319 987.9416 992.0076 995.3158 1007.2256 1047.0654 1099.6167 1116.9428 1129.8725 1180.5072 1192.0643 1225.7813 1228.3275 1233.8518 1270.8880 1309.4704 1320.1667 1346.9069 1362.5443 1389.7637 1399.3465 1418.5809 1448.1817 1470.6875 1473.5307 1489.7813 1505.2536 1520.1113 1584.5128 1595.8680 1615.9376 1629.2014 2975.6319 3056.8704 3086.3901 3117.5236 3127.9042 3128.6766 3141.8296 3162.1569 3169.7569 3183.0257 3187.6919 3529.5524 1.0265 4.9865 5.2411 6.0362 5.1793 5.7129 4.6985 6.8889 5.3838 5.8023 4.7484 3.1461 3.2570 3.0646 5.2556 3.0882 2.5262 2.6015 5.6318 4.8041 1.5882 6.8014 6.6232 6.7843 5.1323 3.3967 4.8936 4.0927 6.7794 2.5804 1.3134 1.9189 1.5741 1.4899 4.7985 1.3156 1.3620 1.3251 1.4064 2.4060 1.4741 2.8188 1.5484 3.1136 1.3085 1.2825 1.4289 1.1498 2.7221 3.3105 4.3520 1.4393 1.3928 1.7110 6.1379 4.0992 6.0306 1.2198 3.5371 4.2183 1.1643 1.0531 2.1661 2.3266 3.0218 7.3953 3.7508 6.4173 6.4398 1.0390 1.0947 1.0998 1.0875 1.0894 1.0904 1.0967 1.0945 1.0890 1.0945 1.0967 1.0754 0.0004 0.0035 0.0052 0.0137 0.0224 0.0493 0.0583 0.1653 0.1820 0.2595 0.2697 0.1940 0.2647 0.3001 0.5397 0.3239 0.3498 0.3715 0.8624 0.8623 0.2868 1.5504 1.5390 1.7179 1.3362 1.0024 1.5207 1.3950 2.3902 0.9941 0.5222 0.7771 0.6479 0.6456 2.1480 0.6923 0.7495 0.7491 0.8088 1.3950 0.8604 1.6849 1.0002 2.2182 0.9618 0.9647 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