Gaussian 09 GINC-KIMIK2070 CBGUSER 000250267 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:14,12,13,10,8,9,6,7,11,5,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s4;s5s6;s5s7;s1;s2s3;s2;s2;s10;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21736.inp" -scrdir="/scratch/" chk=000250267.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250267 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 12 12 12 13 13 13 14 14 14 4 10 11 12 13 5 11 6 7 8 9 8 15 9 16 17 18 14 19 20 21 22 23 24 25 26 27 28 29 30 1.3764 1.463 1.4225 1.4888 1.4868 1.4252 1.3085 1.3977 1.4142 1.4034 1.4177 1.4001 1.084 1.3847 1.088 1.0884 1.091 1.5164 1.1033 1.1034 1.1058 1.1038 1.1019 1.1016 1.1012 1.1077 1.0998 1.0952 1.0993 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 11 12 5 1 1 6 3 3 8 4 4 8 4 4 9 5 5 6 5 5 7 1 1 1 14 14 19 2 2 3 2 2 2 22 22 23 2 2 2 25 25 26 10 10 10 28 28 29 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 12 13 13 11 6 7 7 8 9 9 8 15 15 9 16 16 6 17 17 7 18 18 14 19 20 19 20 20 3 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 118.0602 114.0482 117.0092 112.933 121.184 125.6984 112.5972 121.7044 123.7599 116.1765 119.9363 118.6959 121.8099 119.4936 119.0484 119.1823 121.7686 120.4782 120.2972 119.2149 120.1305 119.1935 120.6757 103.1197 108.4329 108.4708 112.8193 112.8017 110.7551 120.2357 113.1663 126.3943 108.8242 110.346 113.7051 107.0196 108.1597 108.5531 113.6794 108.9861 109.4672 107.0814 109.4507 108.0055 111.4722 111.1566 111.2023 108.1837 108.2157 106.4079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 4 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 11 11 5 5 1 1 7 7 1 1 6 6 3 3 9 9 3 3 8 8 4 4 15 15 4 4 16 16 1 1 1 19 19 19 20 20 20 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 4 4 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 5 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 14 6 7 14 19 20 3 21 3 21 22 23 24 22 23 24 25 26 27 25 26 27 8 9 2 21 8 15 8 15 9 16 9 16 6 17 6 17 7 18 7 18 5 17 5 17 5 18 5 18 28 29 30 28 29 30 28 29 30 1.2124 -178.7918 179.3884 -60.781 59.5607 -144.6835 40.1784 -9.742 175.1199 -166.3155 -49.1714 73.0673 56.9005 174.0446 -63.7167 -67.7865 51.5585 169.4843 67.6365 -173.0184 -55.0926 40.8481 -143.267 -168.9838 5.4612 179.5676 -0.7315 -0.4279 179.273 -179.8627 0.4513 0.1333 -179.5526 176.3876 -2.4697 0.6495 -178.2078 -177.0005 2.8093 -0.9482 178.8616 0.0297 178.8993 -179.6784 -0.8087 0.556 -179.2509 -179.7665 0.4266 -179.8395 -59.0555 59.3043 63.3974 -175.8186 -57.4588 -63.0399 57.7441 176.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 5921 LenP2D= 19466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.33D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00142 0.00549 0.00798 0.00858 0.01391 0.01404 0.01871 0.01928 0.01992 0.02030 0.02054 0.02086 0.02091 0.02100 0.02105 0.02168 0.02902 0.04943 0.05443 0.05706 0.05758 0.05907 0.07079 0.07180 0.07210 0.07351 0.11015 0.13478 0.14927 0.15597 0.15833 0.15879 0.15999 0.16000 0.16000 0.16008 0.16040 0.16074 0.16088 0.16205 0.16414 0.16824 0.22004 0.22529 0.22887 0.23183 0.23693 0.24332 0.24973 0.25617 0.26441 0.27898 0.29775 0.31056 0.31786 0.33063 0.33106 0.33223 0.33310 0.33323 0.33525 0.33583 0.33666 0.33746 0.33770 0.33933 0.34164 0.34306 0.34712 0.35037 0.35201 0.35733 0.38067 0.40129 0.41000 0.41962 0.43613 0.44748 0.45171 0.46193 0.49495 0.52167 0.66422 RFO step: Lambda=-6.83115104D-08. 1 2 0.00067219 0.00000022 0.00000047 0.00000044 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 A49 A50 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 2.66293 2.78313 2.61469 2.76812 2.77453 2.67892 2.47993 2.67590 2.68084 2.69036 2.69483 2.67141 2.06799 2.65265 2.06847 2.07296 2.06864 2.88543 2.09831 2.09835 2.09411 2.09332 2.08525 2.09654 2.09492 2.08047 2.09239 2.08894 2.08512 2.08514 2.05113 2.11740 2.10780 2.05368 2.10993 2.17843 2.01567 2.08897 2.16538 2.05993 2.05700 2.08933 2.11401 2.07971 2.09760 2.06962 2.11595 2.11766 2.08701 2.07773 2.11537 2.06175 2.10605 1.86522 1.91296 1.91258 1.94088 1.94020 1.89188 2.14405 1.97776 2.16125 1.93355 1.92023 1.94602 1.88955 1.88503 1.88778 1.93901 1.88371 1.92803 1.90142 1.89372 1.91787 1.92336 1.93020 1.93038 1.89447 1.89468 1.88978 -0.00657 -3.13133 -3.13382 -1.02874 1.04533 -3.01237 0.11253 0.02726 -3.13102 -2.22546 -0.13675 1.95775 1.01505 3.10375 -1.08493 -1.95059 0.13291 2.23003 1.09267 -3.10702 -1.00990 0.63229 -2.55543 -3.01813 0.14192 -3.13907 -0.01490 -0.01498 3.10919 3.13519 -0.00096 0.00951 -3.12664 3.12107 0.02225 0.02554 -3.07329 -3.12950 0.01750 -0.03112 3.11587 -0.00290 3.09614 -3.12742 -0.02837 0.01405 -3.13308 -3.13314 0.00292 -3.14071 -1.04601 1.04739 1.05531 -3.13317 -1.03977 -1.05440 1.04030 3.13370 -0.00006 -0.00003 0.00006 -0.00007 -0.00004 0.00006 0.00004 -0.00002 0.00003 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00005 -0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00005 0.00007 -0.00021 -0.00010 0.00008 0.00001 -0.00006 0.00008 -0.00004 0.00007 0.00007 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00009 0.00002 0.00004 0.00002 0.00003 0.00002 -0.00002 0.00004 0.00004 0.00006 0.00013 0.00007 -0.00016 -0.00005 -0.00008 0.00003 0.00005 0.00003 -0.00004 0.00001 -0.00002 -0.00005 0.00007 -0.00005 0.00000 0.00005 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00007 0.00005 0.00008 0.00013 0.00016 -0.00011 -0.00015 -0.00013 0.00020 0.00004 -0.00007 -0.00027 -0.00010 0.00020 0.00019 -0.00004 -0.00003 -0.00001 0.00000 -0.00012 -0.00027 -0.00019 -0.00011 -0.00011 -0.00008 -0.00028 -0.00037 0.00032 0.00022 0.00062 0.00062 0.00065 0.00003 0.00003 0.00006 0.00012 -0.00007 0.00016 0.00071 0.00052 0.00075 -0.00035 -0.00040 0.00029 0.00039 0.00018 0.00014 0.00010 0.00006 -0.00015 -0.00013 -0.00008 -0.00006 -0.00012 -0.00024 -0.00006 -0.00019 0.00013 0.00014 0.00008 0.00009 -0.00003 0.00009 0.00001 0.00013 -0.00002 -0.00002 -0.00004 -0.00005 -0.00003 0.00006 -0.00013 -0.00002 0.00007 -0.00013 -0.00003 0.00006 -0.00013 -0.00007 -0.00005 0.00007 -0.00007 -0.00003 0.00008 0.00005 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00005 -0.00009 0.00000 0.00007 0.00012 0.00002 -0.00001 -0.00001 0.00018 -0.00018 0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00004 0.00006 -0.00002 0.00008 -0.00006 0.00002 -0.00006 0.00003 -0.00004 0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00011 0.00009 0.00007 -0.00002 0.00003 -0.00005 -0.00002 -0.00001 -0.00007 -0.00002 0.00006 0.00005 0.00007 -0.00009 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00024 -0.00017 -0.00007 -0.00003 -0.00003 0.00039 0.00025 0.00021 0.00007 -0.00076 -0.00079 -0.00080 -0.00057 -0.00061 -0.00062 0.00037 0.00037 0.00029 0.00018 0.00019 0.00010 -0.00014 -0.00016 -0.00020 -0.00005 0.00014 0.00017 0.00006 0.00009 -0.00014 -0.00012 -0.00006 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00007 -0.00002 0.00005 -0.00003 -0.00003 -0.00007 -0.00006 0.00004 -0.00003 0.00003 -0.00005 -0.00005 -0.00003 -0.00007 -0.00006 -0.00004 -0.00008 -0.00006 -0.00004 -0.00008 -0.00016 -0.00011 0.00014 -0.00028 -0.00013 0.00016 0.00006 -0.00007 0.00010 -0.00007 0.00007 0.00008 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00009 0.00004 0.00005 0.00005 -0.00003 0.00001 -0.00004 0.00004 0.00004 0.00011 0.00005 0.00007 -0.00008 0.00007 -0.00006 0.00002 0.00004 0.00021 -0.00023 0.00001 0.00000 -0.00008 0.00008 -0.00007 -0.00004 0.00010 -0.00002 0.00004 -0.00002 0.00003 -0.00007 0.00004 -0.00007 0.00001 0.00005 0.00005 -0.00003 0.00000 0.00004 -0.00018 0.00013 0.00014 0.00011 0.00019 -0.00017 -0.00016 -0.00014 0.00013 0.00002 -0.00001 -0.00022 -0.00002 0.00011 0.00019 -0.00005 -0.00002 0.00001 0.00002 -0.00015 -0.00051 -0.00036 -0.00017 -0.00015 -0.00012 0.00011 -0.00012 0.00052 0.00029 -0.00013 -0.00018 -0.00015 -0.00054 -0.00058 -0.00056 0.00049 0.00031 0.00044 0.00090 0.00071 0.00085 -0.00049 -0.00057 0.00008 0.00035 0.00032 0.00031 0.00016 0.00016 -0.00029 -0.00025 -0.00014 -0.00010 -0.00013 -0.00026 -0.00005 -0.00017 0.00013 0.00021 0.00006 0.00014 -0.00007 0.00006 -0.00006 0.00007 0.00003 -0.00005 -0.00001 -0.00009 -0.00008 0.00003 -0.00021 -0.00008 0.00003 -0.00021 -0.00008 0.00002 -0.00021 2.66277 2.78302 2.61483 2.76784 2.77440 2.67908 2.47999 2.67583 2.68093 2.69030 2.69490 2.67149 2.06800 2.65263 2.06846 2.07296 2.06864 2.88542 2.09831 2.09836 2.09406 2.09341 2.08530 2.09659 2.09497 2.08045 2.09240 2.08890 2.08516 2.08518 2.05124 2.11745 2.10787 2.05360 2.11001 2.17836 2.01569 2.08901 2.16559 2.05971 2.05701 2.08933 2.11393 2.07979 2.09754 2.06959 2.11605 2.11764 2.08706 2.07771 2.11540 2.06168 2.10609 1.86516 1.91298 1.91262 1.94092 1.94017 1.89188 2.14409 1.97759 2.16138 1.93369 1.92034 1.94621 1.88939 1.88487 1.88764 1.93914 1.88373 1.92802 1.90119 1.89369 1.91797 1.92355 1.93014 1.93036 1.89448 1.89470 1.88963 -0.00708 -3.13169 -3.13399 -1.02889 1.04521 -3.01225 0.11241 0.02779 -3.13074 -2.22559 -0.13693 1.95760 1.01451 3.10317 -1.08549 -1.95010 0.13322 2.23048 1.09356 -3.10631 -1.00905 0.63180 -2.55600 -3.01804 0.14227 -3.13876 -0.01459 -0.01481 3.10935 3.13490 -0.00121 0.00936 -3.12674 3.12094 0.02199 0.02549 -3.07346 -3.12937 0.01771 -0.03106 3.11601 -0.00297 3.09621 -3.12748 -0.02830 0.01408 -3.13313 -3.13315 0.00283 -3.14079 -1.04598 1.04718 1.05523 -3.13314 -1.03998 -1.05449 1.04032 3.13349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000016 0.002950 0.000672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.637069e-08 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 12 12 12 13 13 13 14 14 14 4 10 11 12 13 5 11 6 7 8 9 8 15 9 16 17 18 14 19 20 21 22 23 24 25 26 27 28 29 30 1.4092 1.4728 1.3836 1.4648 1.4682 1.4176 1.3123 1.416 1.4186 1.4237 1.426 1.4136 1.0943 1.4037 1.0946 1.097 1.0947 1.5269 1.1104 1.1104 1.1082 1.1077 1.1035 1.1094 1.1086 1.1009 1.1072 1.1054 1.1034 1.1034 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 11 11 12 5 1 1 6 3 3 8 4 4 8 4 4 9 5 5 6 5 5 7 1 1 1 14 14 19 2 2 3 2 2 2 22 22 23 2 2 2 25 25 26 10 10 10 28 28 29 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 12 13 13 11 6 7 7 8 9 9 8 15 15 9 16 16 6 17 17 7 18 18 14 19 20 19 20 20 3 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 117.521 121.3181 120.768 117.667 120.8902 124.8147 115.4893 119.6891 124.0669 118.0255 117.8572 119.7099 121.1239 119.1587 120.1838 118.5806 121.2349 121.3329 119.5771 119.0454 121.2019 118.1294 120.6679 106.8695 109.6048 109.5827 111.204 111.1652 108.3968 122.8448 113.3175 123.8303 110.7843 110.0212 111.4989 108.2635 108.0045 108.1619 111.0969 107.9288 110.4679 108.9431 108.502 109.8857 110.2002 110.5922 110.6026 108.5452 108.5572 108.2763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 4 4 4 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 11 11 5 5 1 1 7 7 1 1 6 6 3 3 9 9 3 3 8 8 4 4 15 15 4 4 16 16 1 1 1 19 19 19 20 20 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 4 4 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 5 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 6 7 14 19 20 3 21 3 21 22 23 24 22 23 24 25 26 27 25 26 27 8 9 2 21 8 15 8 15 9 16 9 16 6 17 6 17 7 18 7 18 5 17 5 17 5 18 5 18 28 29 30 28 29 30 28 29 -0.3766 -179.4119 -179.5544 -58.9426 59.8927 -172.5959 6.4474 1.5621 -179.3945 -127.5093 -7.8352 112.1707 58.1579 177.8319 -62.1622 -111.7605 7.6153 127.7715 62.6051 -178.019 -57.8629 36.2277 -146.4152 -172.926 8.1316 -179.8557 -0.854 -0.8581 178.1436 179.6331 -0.0549 0.5448 -179.1432 178.8243 1.2747 1.4631 -176.0865 -179.3071 1.0025 -1.7833 178.5263 -0.1664 177.396 -179.1878 -1.6255 0.805 -179.5124 -179.5154 0.1672 -179.9495 -59.9317 60.0112 60.4649 -179.5173 -59.5744 -60.4128 59.605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:14,12,13,10,8,9,6,7,11,5,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s4;s5s6;s5s7;s1;s2s3;s2;s2;s10;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.798849 0.000000 5.571539 2.368562 0.000000 1.376378 6.424336 4.205098 0.000000 4.153231 3.683951 1.425220 2.783096 0.000000 2.468379 5.716234 3.762485 1.397657 2.433774 0.000000 2.321711 6.033514 3.694000 1.414225 2.428621 2.455815 0.000000 3.709143 4.323863 2.494794 2.406859 1.403443 1.400107 2.813286 0.000000 3.605176 4.752077 2.413240 2.412317 1.417683 2.821186 1.384742 2.442393 0.000000 1.462951 8.579243 6.503826 2.434955 5.091458 2.884439 3.680118 4.282350 4.842087 0.000000 6.427204 1.422501 1.308455 5.059511 2.382118 4.360789 4.748206 2.991327 3.549247 7.203344 0.000000 8.787608 1.488807 3.586136 7.438074 4.792809 6.706233 7.067372 5.353180 5.815759 9.530442 2.442561 0.000000 8.313653 1.486828 2.771239 6.954390 4.189592 6.449839 6.331690 5.102862 4.972148 9.238405 2.480961 2.480379 0.000000 2.333828 9.988588 7.835133 3.642590 6.411675 4.351674 4.631800 5.735329 5.938533 1.516388 8.605999 10.937992 10.578599 0.000000 2.779170 6.379392 4.641118 2.173867 3.411003 1.084004 3.445164 2.151696 3.905118 2.606586 5.065294 7.308171 7.225703 4.120653 0.000000 2.494322 6.913305 4.576762 2.164301 3.428097 3.428328 1.087983 3.900779 2.165088 3.956539 5.679632 7.923258 7.080856 4.574218 4.329583 0.000000 4.608902 4.013023 2.755824 3.392163 2.166872 2.152288 3.901490 1.088361 3.431571 4.943781 2.821086 4.973019 4.982301 6.447277 2.465050 4.988915 0.000000 4.477258 4.768879 2.599716 3.411076 2.170006 3.911953 2.156221 3.424320 1.090997 5.803269 3.773667 5.793773 4.715672 6.784660 4.995785 2.514202 4.325116 0.000000 2.092386 8.406455 6.488546 2.716146 5.110813 2.830668 4.020134 4.172668 5.044417 1.103256 7.011710 9.221802 9.220015 2.194139 2.368445 4.431903 4.709713 6.047500 0.000000 2.092994 8.470147 6.458646 2.708150 5.102028 2.829702 4.003175 4.169316 5.026511 1.103423 7.156548 9.512657 9.101478 2.194051 2.373320 4.410462 4.702802 6.022948 1.815907 0.000000 6.366117 2.117515 2.156792 5.049200 2.724302 4.182854 4.979855 2.893353 3.971475 6.981473 1.105777 2.615768 3.447690 8.416186 4.727204 5.963199 2.513810 4.387100 6.629288 6.976789 0.000000 9.777086 2.120210 4.445439 8.414994 5.724824 7.643798 8.041842 6.265421 6.761039 10.500116 3.360797 1.103760 2.698381 11.926356 8.212014 8.896696 5.806890 6.693003 10.211572 10.418328 3.594019 0.000000 8.688060 2.138095 3.933499 7.375194 4.922011 6.516949 7.189844 5.221833 6.054332 9.294328 2.647693 1.101883 3.430043 10.726116 6.990488 8.104396 4.706820 6.202679 8.873149 9.288279 2.342864 1.773246 0.000000 8.923719 2.179155 3.838342 7.604853 5.009560 7.035515 7.088228 5.742250 5.826151 9.770096 2.872020 1.101581 2.823905 11.112883 7.723236 7.846082 5.534687 5.658729 9.456857 9.864981 3.082169 1.785963 1.788870 0.000000 8.349164 2.176791 2.953462 7.024408 4.318688 6.712975 6.215083 5.435627 4.830564 9.398718 2.878878 2.853233 1.101195 10.663585 7.586740 6.840644 5.501987 4.360005 9.401423 9.370668 3.858246 3.184033 3.867738 2.760158 0.000000 7.840883 2.123492 2.560510 6.508526 3.857195 6.043652 5.897468 4.757988 4.588832 8.763333 2.696061 3.423441 1.107676 10.080407 6.825372 6.636693 4.703295 4.372350 8.857916 8.539150 3.745558 3.673097 4.242209 3.848407 1.776553 0.000000 9.365969 2.123694 3.832068 8.003409 5.242948 7.433728 7.414961 6.066982 6.061705 10.249305 3.392970 2.692539 1.099779 11.610734 8.153107 8.165796 5.829714 5.794183 10.219142 10.062904 4.234977 2.440046 3.679669 3.121598 1.796860 1.785936 0.000000 3.321561 10.744060 8.671641 4.543571 7.255968 5.037141 5.642394 6.437214 6.907428 2.171377 9.366010 11.669830 11.405025 1.095245 4.594666 5.651309 7.028481 7.798249 2.577695 2.575290 9.099119 12.644258 11.386277 11.897343 11.552881 10.905746 12.413868 0.000000 2.572904 10.264405 8.025338 3.885847 6.624933 4.751743 4.680900 6.083021 6.015966 2.170532 8.920175 11.311201 10.713409 1.099311 4.653650 4.469461 6.859381 6.775333 3.105655 2.540046 8.858974 12.274618 11.194512 11.484606 10.773216 10.128860 11.742587 1.777500 0.000000 2.575613 10.215971 8.051517 3.894133 6.634304 4.753995 4.698817 6.087192 6.034083 2.170953 8.810402 11.077607 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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 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 -18.77678 -14.02361 -13.97545 -9.95595 -9.94861 -9.94634 -9.92663 -9.91900 -9.91286 -9.89368 -9.89311 -9.88793 -9.88736 -9.88520 -0.96744 -0.87433 -0.81721 -0.76089 -0.70198 -0.67393 -0.65396 -0.64707 -0.60906 -0.57518 -0.54800 -0.52283 -0.49882 -0.48026 -0.45896 -0.43558 -0.42896 -0.41660 -0.40844 -0.38988 -0.38749 -0.37124 -0.35634 -0.35229 -0.35009 -0.34867 -0.34312 -0.32982 -0.32636 -0.31514 -0.30830 -0.29127 -0.27172 -0.26658 -0.22245 -0.21379 -0.18936 -0.15911 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AuxInfo=1/0/N:14,12,13,10,8,9,6,7,11,5,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s4;s5s6;s5s7;s1;s2s3;s2;s2;s10;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.863597 0.000000 5.675618 2.367754 0.000000 1.409164 6.459280 4.271959 0.000000 4.261621 3.664052 1.417625 2.855805 0.000000 2.503862 5.708639 3.793680 1.416024 2.473537 0.000000 2.391415 6.059383 3.736450 1.418637 2.465377 2.451035 0.000000 3.770970 4.305870 2.509502 2.446979 1.423679 1.413648 2.819347 0.000000 3.692497 4.772246 2.437829 2.446505 1.426043 2.825815 1.403721 2.440858 0.000000 1.472769 8.592980 6.574000 2.464293 5.171974 2.901698 3.739212 4.314600 4.909316 0.000000 6.503782 1.383636 1.312321 5.105659 2.375303 4.360490 4.786535 2.976882 3.583334 7.229088 0.000000 8.889184 1.464827 3.698548 7.513099 4.856410 6.633664 7.245876 5.264307 6.027054 9.490029 2.483379 0.000000 8.512800 1.468217 2.851097 7.110549 4.261847 6.533007 6.497976 5.156265 5.124284 9.376439 2.479630 2.509710 0.000000 2.409488 10.058759 7.974510 3.733414 6.558926 4.400912 4.791357 5.806778 6.100057 1.526902 8.688986 10.975475 10.799526 0.000000 2.794925 6.364416 4.674308 2.191948 3.454985 1.094332 3.451061 2.168745 3.919779 2.597148 5.057512 7.147945 7.287175 4.113264 0.000000 2.567586 6.945493 4.618924 2.167113 3.462871 3.433730 1.094588 3.913744 2.182211 4.036869 5.725439 8.161914 7.266349 4.779545 4.346297 0.000000 4.665652 3.987624 2.768113 3.435227 2.184468 2.169673 3.915427 1.096961 3.438668 4.963220 2.795230 4.753269 4.986766 6.488204 2.479569 5.009614 0.000000 4.566962 4.809228 2.623942 3.443394 2.168845 3.920360 2.176304 3.426978 1.094678 5.877652 3.826979 6.123047 4.901678 6.967052 5.014151 2.529678 4.336230 0.000000 2.121177 8.372786 6.529265 2.745816 5.172313 2.838467 4.072178 4.188060 5.098443 1.110377 7.006589 9.128380 9.301319 2.188792 2.352436 4.509232 4.713584 6.108948 0.000000 2.120914 8.490971 6.532529 2.752270 5.182155 2.846511 4.070400 4.196686 5.097264 1.110400 7.173242 9.401641 9.237923 2.188321 2.347032 4.501087 4.705419 6.102459 1.801156 0.000000 6.362983 2.087172 2.137631 5.023444 2.677716 4.111249 4.955699 2.816343 3.956666 6.920691 1.108156 2.597328 3.437559 8.397978 4.647012 5.950194 2.436329 4.402867 6.541018 6.901431 0.000000 9.616468 2.127061 4.407133 8.238309 5.582877 7.275273 8.030146 5.894325 6.812067 10.149772 3.256074 1.107735 2.791468 11.658515 7.713659 8.973445 5.257615 6.926337 9.812785 9.957622 3.410103 0.000000 8.539059 2.114276 3.881080 7.214225 4.792163 6.237922 7.120367 4.949970 6.032110 9.014088 2.570387 1.103469 3.439857 10.499397 6.636557 8.082469 4.344589 6.290561 8.545110 8.953095 2.196266 1.791888 0.000000 9.528123 2.137228 4.292637 8.160314 5.491212 7.394137 7.769917 6.050248 6.515577 10.209540 3.177252 1.109439 2.832216 11.661775 7.971531 8.610254 5.654557 6.470743 9.827748 10.209546 3.328167 1.793782 1.792120 0.000000 9.141141 2.134559 3.519159 7.752885 4.921814 7.288688 7.011542 5.941238 5.612247 10.087167 3.166362 2.829727 1.108582 11.474512 8.098554 7.687559 5.860581 5.220986 9.992187 10.039362 4.059736 3.209898 3.824271 2.703320 0.000000 7.832804 2.088757 2.349400 6.455872 3.681232 6.018862 5.746418 4.715658 4.375910 8.776254 2.523270 3.418064 1.100939 10.153288 6.849223 6.456694 4.726276 4.083768 8.816005 8.627147 3.615967 3.764158 4.201009 3.812247 1.798174 0.000000 9.256029 2.125700 3.693531 7.858284 5.052376 7.180159 7.334540 5.794065 5.994378 10.039994 3.251218 2.785051 1.107247 11.487088 7.848327 8.133687 5.477741 5.828063 9.980690 9.797730 4.109660 2.609013 3.772215 3.202197 1.798332 1.807579 0.000000 3.382867 10.728388 8.744745 4.601543 7.344237 5.031297 5.771952 6.442029 7.026597 2.172333 9.366674 11.567634 11.538857 1.105420 4.523588 5.844341 6.989642 7.944383 2.534993 2.534087 8.992111 12.206952 11.024257 12.295473 12.257696 10.938431 12.179380 0.000000 2.661051 10.406186 8.222987 4.004570 6.818834 4.825074 4.888138 6.188951 6.230110 2.175784 9.059764 11.425369 11.017813 1.103396 4.658463 4.728316 6.928966 7.017303 3.105410 2.533816 8.891456 12.082375 11.037782 12.122762 11.700508 10.284736 11.682953 1.793127 0.000000 2.661870 10.311551 8.221314 4.000921 6.812280 4.821041 4.890471 6.183907 6.231976 2.175925 8.930199 11.204040 11.071577 1.103410 4.661671 4.736863 6.935178 7.023846 2.534359 3.105195 8.617509 11.964977 10.712673 11.806188 11.661301 10.443485 11.836642 1.793272 1.788466 0.000000 2.5509700 0.2180435 0.2051073 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= 166 166 167 167 167 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 5889 LenP2D= 19341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.44D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.401743684688 -612.461167034475 -0.059423349787 -612.573459474342 -0.112292439868 -612.050261401210 0.523198073133 -612.584264157907 -0.534002756697 -612.646059093136 -0.061794935229 -612.646925670491 -0.000866577355 -612.647081912128 -0.000156241637 -612.647100799696 -0.000018887568 -612.647209365327 -0.000108565631 -612.647209044200 0.000000321127 -612.647209574893 -0.000000530693 -612.647209580572 -0.000000005679 -612.647209611100 -0.000000030528 -612.647209611573 -0.000000000473 -612.647209611652 -0.000000000079 -612.647209611646 0.000000000006 -612.647209612 17 6.099296766448e+02 -3.084118242867e+03 1.032819056186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.36947255e-01 -9.74006436e-01 -5.97151607e-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 30 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013097190 0.001563566 0.001545558 0.005579687 -0.000312959 0.023446790 0.002662748 -0.005159739 0.002541267 -0.000428176 0.009209356 0.008891307 -0.019177056 0.007421607 0.002101092 0.001380985 -0.003402944 -0.002087631 0.000459431 -0.001359096 -0.000360809 -0.002780558 -0.004954381 -0.002150991 -0.005117997 0.003654818 0.001287394 0.001076414 0.007808943 0.006654775 -0.015678773 0.010378409 -0.014979750 -0.004093124 -0.003653995 -0.013439704 0.008216619 0.000466836 -0.014756289 0.007878274 -0.001461938 -0.000802238 0.003979468 -0.004272250 -0.003505160 0.003151370 0.001670292 0.001755449 -0.003620138 -0.002156074 -0.003536403 -0.002770052 0.000869830 0.000011405 0.001597553 -0.005088544 -0.002315166 0.001630117 -0.003212251 -0.004286739 0.001461779 -0.000158933 0.002492730 -0.000594335 0.000084242 0.000047688 0.002328645 -0.001082359 0.000175367 0.001216579 0.003049386 0.005080714 0.000916353 -0.000446238 0.005900382 -0.000842166 -0.002783848 0.003328039 -0.003150680 -0.002591509 0.000064235 0.004480316 -0.004168836 -0.003137686 -0.001240071 0.002466781 -0.002925944 -0.001620399 -0.002378172 0.002960316 0.023446790 0.005871710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.657472181278 -612.657482042092 -0.000009860815 -612.657482035801 0.000000006291 -612.657482067812 -0.000000032010 -612.657482073079 -0.000000005267 -612.657482074823 -0.000000001744 -612.657482074902 -0.000000000079 -612.657482074904 -0.000000000002 -612.657482075 8 6.095790087816e+02 -3.069998414439e+03 1.025987939019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.774914 -14.030736 -13.968120 -9.960154 -9.947087 -9.945611 -9.937509 -9.919710 -9.919370 -9.894062 -9.892215 -9.888113 -9.886871 -9.886602 -0.949995 -0.883581 -0.818245 -0.751793 -0.694140 -0.665198 -0.662848 -0.654067 -0.616213 -0.567373 -0.543599 -0.519815 -0.499418 -0.474451 -0.461946 -0.441574 -0.421356 -0.419968 -0.407820 -0.393647 -0.383718 -0.362574 -0.361097 -0.360410 -0.350459 -0.344060 -0.339993 -0.338548 -0.326371 -0.316757 -0.303879 -0.294351 -0.266532 -0.263452 -0.215991 -0.208313 -0.188220 -0.153443 -0.031339 -0.022645 0.020217 0.067431 0.075045 0.090669 0.091991 0.094443 0.100683 0.117123 0.124367 0.125899 0.136408 0.153701 0.155134 0.165498 0.169251 0.171855 0.174432 0.177685 0.180720 0.190403 0.191193 0.194093 0.196745 0.202943 0.211110 0.225724 0.234102 0.241129 0.271994 0.274178 0.275877 0.277019 0.295555 0.296259 0.307043 0.309787 0.319905 0.322514 0.333692 0.336115 0.352571 0.355910 0.371688 0.377583 0.385902 0.393160 0.404154 0.410319 0.417104 0.425223 0.439914 0.445296 0.449409 0.459949 0.479041 0.487350 0.501823 0.519379 0.536079 0.544792 0.588802 0.625711 0.633920 0.643497 0.645738 0.660175 0.681846 0.713898 0.724081 0.779131 0.802901 0.828443 0.834886 0.859890 0.868164 0.876095 0.920525 0.927277 0.939386 0.964079 0.985222 1.007979 1.015786 1.036176 1.044416 1.060029 1.073031 1.076062 1.084166 1.096961 1.102835 1.118036 1.138257 1.158683 1.195235 1.208390 1.242672 1.276991 1.294940 1.347111 1.383168 1.458011 1.496924 1.816100 22.302608 22.462799 22.508133 22.520502 22.554607 22.575614 22.590769 22.633820 22.644476 22.722024 22.791445 31.477397 31.576885 41.580591 29.116218 22.047615 22.046127 15.957190 15.959661 15.957104 15.958020 15.956585 15.957655 15.954916 15.954828 15.954659 15.956410 15.954947 2.522405 1.874325 1.902221 1.604593 1.555130 1.584796 1.502796 1.635011 1.727007 1.512191 1.565797 1.566775 1.449445 1.178076 1.431628 1.522384 1.024855 1.021890 1.402359 1.404863 1.273784 1.193377 1.228151 1.027477 1.308426 1.403034 1.152609 1.178370 1.443433 1.257745 1.336290 1.357517 1.966832 1.511562 1.385072 1.504975 1.810466 1.729901 1.650844 1.425167 1.764188 2.019012 1.261582 1.313355 1.193498 1.281287 1.171042 1.251003 1.543179 1.378404 1.270992 1.004240 1.184725 1.211088 1.176764 1.292020 1.055256 1.194702 1.382714 1.139571 1.525993 1.349062 1.308376 1.503224 1.367316 0.954598 1.537758 1.717480 1.327143 1.716305 1.345404 1.518358 1.549026 1.349365 1.088702 1.192851 1.652581 1.772185 1.741186 2.029187 1.995835 1.660622 1.690456 1.969219 1.769685 1.558789 1.525171 2.211698 1.911501 1.977875 1.795291 1.951332 2.305987 1.784431 2.186510 2.338689 2.176865 1.773514 2.227459 3.017955 2.276285 2.575349 2.542761 2.605062 2.318612 2.216419 2.403072 2.242235 1.961261 2.366344 2.535466 2.794623 2.645982 2.866616 2.897587 2.964310 3.032024 2.846909 2.946841 2.905452 2.839214 2.696674 2.575175 2.708743 2.734309 2.992705 2.585501 2.612982 2.648790 2.558931 2.660981 2.683738 2.739609 2.735251 2.666302 2.635941 2.711378 2.695898 2.652434 2.828735 3.714836 3.705330 3.380228 5.389744 57.409143 57.395668 57.404460 57.392837 57.408373 57.395916 57.407934 57.382840 57.391621 57.397573 57.381876 80.073212 80.068843 105.841535 6.095790087816D+02 PT1765.300S 2018-02-10T17:54:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.256741 -0.086701 -0.110023 0.337685 0.237707 -0.363790 -0.362139 -0.363505 -0.346978 -0.246846 -0.193759 -0.612469 -0.630424 -0.697430 0.246417 0.253734 0.239776 0.250851 0.206786 0.208311 0.224842 0.230647 0.229277 0.225323 0.226894 0.264326 0.213696 0.206463 0.234364 0.233707 0.00000 -9.94561 -9.93751 -9.91971 -9.91937 -9.89406 -9.89221 -9.88811 -9.88687 -9.88660 -0.95000 -0.88358 -0.81825 -0.75179 -0.69414 -0.66520 -0.66285 -0.65407 -0.61621 -0.56737 -0.54360 -0.51981 -0.49942 -0.47445 -0.46195 -0.44157 -0.42136 -0.41997 -0.40782 -0.39365 -0.38372 -0.36257 -0.36110 -0.36041 -0.35046 -0.34406 -0.33999 -0.33855 -0.32637 -0.31676 -0.30388 -0.29435 -0.26653 -0.26345 -0.21599 -0.20831 -0.18822 -0.15344 -0.03134 -0.02264 0.02022 0.06743 0.07504 0.09067 0.09199 0.09444 0.10068 0.11712 0.12437 0.12590 0.13641 0.15370 0.15513 0.16550 0.16925 0.17186 0.17443 0.17769 0.18072 0.19040 0.19119 0.19409 0.19674 0.20294 0.21111 0.22572 0.23410 0.24113 0.27199 0.27418 0.27588 0.27702 0.29555 0.29626 0.30704 0.30979 0.31991 0.32251 0.33369 0.33611 0.35257 0.35591 0.37169 0.37758 0.38590 0.39316 0.40415 0.41032 0.41710 0.42522 0.43991 0.44530 0.44941 0.45995 0.47904 0.48735 0.50182 0.51938 0.53608 0.54479 0.58880 0.62571 0.63392 0.64350 0.64574 0.66017 0.68185 0.71390 0.72408 0.77913 0.80290 0.82844 0.83489 0.85989 0.86816 0.87610 0.92053 0.92728 0.93939 0.96408 0.98522 1.00798 1.01579 1.03618 1.04442 1.06003 1.07303 1.07606 1.08417 1.09696 1.10284 1.11804 1.13826 1.15868 1.19523 1.20839 1.24267 1.27699 1.29494 1.34711 1.38317 1.45801 1.49692 1.81610 22.30261 22.46280 22.50813 22.52050 22.55461 22.57561 22.59077 22.63382 22.64448 22.72202 22.79144 31.47740 31.57688 41.58059 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 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 -18.77491 -14.03074 -13.96812 -9.96015 -9.94709 -9.94561 -9.93751 -9.91971 -9.91937 -9.89406 -9.89221 -9.88811 -9.88687 -9.88660 -0.95000 -0.88358 -0.81825 -0.75179 -0.69414 -0.66520 -0.66285 -0.65407 -0.61621 -0.56737 -0.54360 -0.51981 -0.49942 -0.47445 -0.46195 -0.44157 -0.42136 -0.41997 -0.40782 -0.39365 -0.38372 -0.36257 -0.36110 -0.36041 -0.35046 -0.34406 -0.33999 -0.33855 -0.32637 -0.31676 -0.30388 -0.29435 -0.26653 -0.26345 -0.21599 -0.20831 -0.18822 -0.15344 -0.03134 -0.02264 0.02022 0.06743 0.07504 0.09067 0.09199 0.09444 0.10068 0.11712 0.12437 0.12590 0.13641 0.15370 0.15513 0.16550 0.16925 0.17186 0.17443 0.17769 0.18072 0.19040 0.19119 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13234 0.85934 0.94460 0.90932 1.00329 1.16964 1.25410 0.22136 0.35032 0.42582 1.15914 0.83125 0.81979 0.65754 0.95325 0.95040 1.18402 0.06269 0.05372 0.41042 1.15956 0.83057 0.86350 0.73570 0.93664 1.10348 0.93524 0.02477 0.22331 0.32169 1.17445 0.81406 0.77413 0.30638 0.75621 0.91598 0.86184 -0.02954 -0.01225 0.11253 1.17438 0.81411 0.76361 0.37346 0.84366 0.88950 0.84456 -0.03121 -0.00992 0.11268 1.17432 0.81414 0.74536 0.52842 0.91609 0.88178 0.83865 0.03072 0.18161 0.23619 1.17435 0.81412 0.74932 0.54242 0.92505 0.87655 0.82533 0.06517 0.16286 0.21868 1.17436 0.81405 0.74722 0.54675 0.91331 0.86580 0.83758 0.07901 0.16768 0.21573 1.17440 0.81406 0.75298 0.54459 0.91741 0.88060 0.81211 0.04543 0.18544 0.22261 1.17442 0.81422 0.74711 0.60546 0.85747 0.81863 0.90477 0.05566 0.11220 0.15063 1.17443 0.81438 0.77464 0.39269 0.84462 0.93717 0.78572 -0.00047 0.21353 0.21430 1.17426 0.81441 0.73515 0.68640 0.89870 0.83812 0.94920 0.15383 0.12449 0.21686 1.17424 0.81441 0.73274 0.70298 0.93972 0.81501 0.93690 0.19660 0.11475 0.20170 1.17422 0.81433 0.72532 0.68935 0.86060 0.92672 0.93031 0.12416 0.21540 0.22667 0.51714 0.24534 0.51250 0.24237 0.51596 0.25701 0.51388 0.24063 0.51483 0.28230 0.51474 0.28156 0.51429 0.27398 0.51082 0.26194 0.51169 0.26509 0.51010 0.26193 0.51035 0.26852 0.50264 0.20702 0.51105 0.27141 0.50803 0.28829 0.50857 0.26005 0.50859 0.26057 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.270148 -0.082228 -0.134469 0.326197 0.225169 -0.347262 -0.353859 -0.361487 -0.349638 -0.240557 -0.151008 -0.591402 -0.629052 -0.687074 0.237522 0.245127 0.227024 0.245495 0.202870 0.203701 0.211730 0.227242 0.223222 0.227972 0.221137 0.290339 0.217546 0.203671 0.231381 0.230837 0.00000 -9.77638936e-01 -1.26880978e+00 -3.13436006e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4849 -3.2250 -0.7967 4.1485 -57.2421 -79.3034 -86.1812 0.3070 -3.6694 2.7129 17.0001 -5.0612 -11.9390 0.3070 -3.6694 2.7129 -67.8257 25.2339 -38.9079 -2.8869 -35.4353 -24.7785 2.8568 11.3250 -8.9231 6.2287 -5371.9044 -532.8568 -234.4762 -25.1830 -48.1510 23.4605 -44.2951 21.2655 -55.5203 -1055.8664 -1065.9374 -120.6237 -21.2785 3.2379 1.9214 0 -612.6574821 6.806E-9 2.7E-5 12.6391909,-3.7628564,-8.8763345,0.2282187,-2.7280768,2.0169482 C01 [X(C11H16N2O1)] -0.9776389 -1.2688098 -0.313436 @ -0.000045072 -0.000024677 -0.000036264 -0.000091943 -0.000029354 0.000009391 -0.000017227 0.000050237 0.000032176 0.000056846 -0.000034568 -0.000004630 0.000043858 -0.000067891 -0.000041425 0.000037566 0.000009869 0.000005167 -0.000020808 0.000037756 0.000026903 -0.000028577 0.000032413 0.000009679 0.000011240 0.000021932 0.000001921 -0.000015818 0.000022247 0.000024416 0.000048575 -0.000020319 -0.000019732 0.000069585 0.000108346 -0.000009676 0.000012452 -0.000045018 -0.000012278 -0.000005761 -0.000035767 -0.000025596 0.000011099 -0.000003076 0.000004121 0.000006078 -0.000007388 -0.000003142 0.000003899 -0.000006622 0.000000964 -0.000006079 -0.000005075 0.000000257 -0.000001584 -0.000001136 -0.000000479 0.000001946 -0.000002292 -0.000002260 -0.000022949 0.000008585 0.000004953 -0.000019979 -0.000015622 -0.000009031 -0.000003955 -0.000012017 0.000000195 -0.000014892 -0.000012078 0.000006805 -0.000002741 0.000018455 0.000006089 -0.000005573 -0.000010027 0.000012106 -0.000006797 -0.000004744 -0.000002832 0.000002651 0.000009302 0.000008503 0.000001438 0.000010469 0.000003095 0.000002523 0.000008061 0.000010602 176.13049999999993 AuxInfo=1/0/N:14,12,13,10,8,9,6,7,11,5,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s4;s5s6;s5s7;s1;s2s3;s2;s2;s10;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000250267 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:14,12,13,10,8,9,6,7,11,5,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s4;s5s6;s5s7;s1;s2s3;s2;s2;s10;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22419.inp" -scrdir="/scratch/" chk=000250267-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 000250267 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000154 0.000039 0.075501 0.015150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.972837e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 821.7739936337 172 400 172 52 52 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 30 30 30 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 0 176.13049999999993 AuxInfo=1/0/N:14,12,13,10,8,9,6,7,11,5,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s4;s5s6;s5s7;s1;s2s3;s2;s2;s10;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.863596 0.000000 5.675617 2.367754 0.000000 1.409164 6.459280 4.271959 0.000000 4.261620 3.664052 1.417625 2.855805 0.000000 2.503861 5.708639 3.793681 1.416024 2.473537 0.000000 2.391414 6.059383 3.736451 1.418637 2.465377 2.451035 0.000000 3.770970 4.305870 2.509502 2.446979 1.423678 1.413648 2.819347 0.000000 3.692497 4.772245 2.437829 2.446506 1.426043 2.825815 1.403722 2.440858 0.000000 1.472769 8.592980 6.574000 2.464293 5.171975 2.901698 3.739212 4.314600 4.909316 0.000000 6.503781 1.383636 1.312321 5.105659 2.375303 4.360490 4.786536 2.976881 3.583334 7.229088 0.000000 8.889184 1.464828 3.698548 7.513100 4.856410 6.633664 7.245876 5.264307 6.027054 9.490030 2.483380 0.000000 8.512800 1.468216 2.851098 7.110550 4.261847 6.533007 6.497976 5.156265 5.124284 9.376440 2.479631 2.509710 0.000000 2.409488 10.058758 7.974509 3.733413 6.558926 4.400912 4.791356 5.806778 6.100057 1.526902 8.688985 10.975475 10.799526 0.000000 2.794925 6.364416 4.674308 2.191948 3.454984 1.094332 3.451061 2.168745 3.919779 2.597148 5.057512 7.147945 7.287175 4.113264 0.000000 2.567586 6.945493 4.618925 2.167114 3.462871 3.433731 1.094588 3.913745 2.182212 4.036870 5.725439 8.161915 7.266350 4.779544 4.346297 0.000000 4.665652 3.987623 2.768112 3.435227 2.184467 2.169673 3.915427 1.096961 3.438667 4.963221 2.795229 4.753269 4.986765 6.488204 2.479570 5.009615 0.000000 4.566962 4.809227 2.623942 3.443394 2.168845 3.920360 2.176304 3.426978 1.094679 5.877653 3.826979 6.123047 4.901678 6.967052 5.014151 2.529678 4.336230 0.000000 2.121177 8.372785 6.529265 2.745815 5.172313 2.838466 4.072178 4.188060 5.098443 1.110378 7.006589 9.128380 9.301318 2.188793 2.352436 4.509233 4.713584 6.108948 0.000000 2.120914 8.490971 6.532529 2.752269 5.182155 2.846510 4.070400 4.196686 5.097263 1.110400 7.173242 9.401641 9.237923 2.188320 2.347032 4.501087 4.705419 6.102460 1.801156 0.000000 6.362983 2.087172 2.137632 5.023445 2.677717 4.111249 4.955700 2.816343 3.956666 6.920691 1.108156 2.597329 3.437559 8.397977 4.647012 5.950194 2.436328 4.402867 6.541017 6.901431 0.000000 9.616468 2.127061 4.407133 8.238310 5.582877 7.275273 8.030146 5.894325 6.812066 10.149773 3.256074 1.107736 2.791467 11.658514 7.713659 8.973446 5.257614 6.926337 9.812784 9.957622 3.410103 0.000000 8.539060 2.114277 3.881080 7.214225 4.792163 6.237922 7.120368 4.949971 6.032111 9.014089 2.570387 1.103469 3.439857 10.499397 6.636558 8.082470 4.344589 6.290562 8.545110 8.953096 2.196267 1.791887 0.000000 9.528122 2.137229 4.292637 8.160314 5.491212 7.394136 7.769917 6.050248 6.515577 10.209540 3.177252 1.109438 2.832215 11.661775 7.971530 8.610254 5.654555 6.470743 9.827747 10.209545 3.328167 1.793782 1.792119 0.000000 9.141141 2.134559 3.519160 7.752885 4.921815 7.288689 7.011543 5.941238 5.612247 10.087168 3.166363 2.829726 1.108582 11.474512 8.098554 7.687560 5.860581 5.220986 9.992186 10.039363 4.059736 3.209897 3.824271 2.703319 0.000000 7.832804 2.088757 2.349401 6.455872 3.681232 6.018862 5.746419 4.715658 4.375910 8.776254 2.523270 3.418064 1.100939 10.153288 6.849224 6.456694 4.726275 4.083768 8.816005 8.627147 3.615967 3.764158 4.201009 3.812246 1.798174 0.000000 9.256029 2.125699 3.693531 7.858284 5.052376 7.180159 7.334540 5.794065 5.994378 10.039995 3.251218 2.785050 1.107247 11.487087 7.848327 8.133688 5.477741 5.828063 9.980690 9.797730 4.109660 2.609012 3.772215 3.202197 1.798332 1.807579 0.000000 3.382867 10.728388 8.744745 4.601543 7.344237 5.031297 5.771952 6.442029 7.026597 2.172333 9.366674 11.567634 11.538858 1.105420 4.523588 5.844341 6.989643 7.944384 2.534994 2.534087 8.992112 12.206953 11.024258 12.295473 12.257696 10.938431 12.179380 0.000000 2.661051 10.406185 8.222987 4.004569 6.818833 4.825073 4.888137 6.188951 6.230110 2.175783 9.059763 11.425369 11.017813 1.103396 4.658463 4.728316 6.928966 7.017303 3.105411 2.533816 8.891456 12.082375 11.037783 12.122761 11.700508 10.284736 11.682953 1.793127 0.000000 2.661870 10.311550 8.221314 4.000921 6.812279 4.821041 4.890471 6.183907 6.231976 2.175925 8.930199 11.204040 11.071577 1.103410 4.661671 4.736863 6.935178 7.023846 2.534360 3.105195 8.617508 11.964977 10.712673 11.806188 11.661301 10.443485 11.836642 1.793273 1.788466 0.000000 C11H16N2O 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 0 176.13049999999993 AuxInfo=1/0/N:14,12,13,10,8,9,6,7,11,5,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s4;s5s6;s5s7;s1;s2s3;s2;s2;s10;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5509704 0.2180435 0.2051073 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= 6786 NPrTT= 34272 LenC2= 5889 LenP2D= 19341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.44D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.415171051691 -612.456681993593 -0.041510941902 -612.569264891024 -0.112582897431 -612.164955780445 0.404309110579 -612.619868585559 -0.454912805114 -612.656390824978 -0.036522239420 -612.657398613994 -0.001007789016 -612.657475125163 -0.000076511169 -612.657495259319 -0.000020134156 -612.657515218492 -0.000019959173 -612.657514757379 0.000000461113 -612.657515451655 -0.000000694276 -612.657515484682 -0.000000033027 -612.657515511083 -0.000000026401 -612.657515511927 -0.000000000844 -612.657515512010 -0.000000000082 -612.657515512020 -0.000000000010 -612.657515512 17 6.095788182996e+02 -3.069998015561e+03 1.025987688116e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282505. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 5.85D+02 1.88D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 1.62D+02 2.16D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 6.06D-01 7.08D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 1.65D-04 1.28D-03. 50 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 1.06D-08 7.37D-06. 5 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 6.15D-13 8.83D-08. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 3.89D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 417 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.225 -5.186 126.240 0.924 -5.347 80.815 431.601 -25.359 249.965 3.803 -18.206 127.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1119S 2018-02-10T17:59:01.000+01:00 -18.77491 -14.03074 -13.96813 -9.96016 -9.94709 -9.94561 -9.93751 -9.91972 -9.91937 -9.89407 -9.89222 -9.88812 -9.88687 -9.88661 -0.95000 -0.88358 -0.81825 -0.75180 -0.69414 -0.66520 -0.66285 -0.65407 -0.61621 -0.56737 -0.54360 -0.51982 -0.49942 -0.47446 -0.46195 -0.44158 -0.42136 -0.41997 -0.40782 -0.39365 -0.38372 -0.36257 -0.36110 -0.36041 -0.35046 -0.34406 -0.33999 -0.33855 -0.32637 -0.31676 -0.30388 -0.29436 -0.26653 -0.26346 -0.21599 -0.20831 -0.18822 -0.15344 -0.03134 -0.02265 0.02021 0.06743 0.07505 0.09067 0.09199 0.09444 0.10068 0.11712 0.12436 0.12590 0.13640 0.15370 0.15513 0.16549 0.16925 0.17185 0.17443 0.17770 0.18071 0.19040 0.19118 0.19409 0.19676 0.20294 0.21112 0.22571 0.23410 0.24112 0.27197 0.27418 0.27587 0.27704 0.29554 0.29625 0.30705 0.30977 0.31990 0.32250 0.33367 0.33610 0.35257 0.35589 0.37168 0.37758 0.38589 0.39315 0.40414 0.41029 0.41705 0.42518 0.43989 0.44528 0.44939 0.45994 0.47903 0.48735 0.50181 0.51937 0.53607 0.54479 0.58883 0.62571 0.63394 0.64351 0.64573 0.66017 0.68186 0.71389 0.72409 0.77914 0.80289 0.82844 0.83488 0.85989 0.86816 0.87609 0.92052 0.92727 0.93938 0.96407 0.98521 1.00796 1.01579 1.03617 1.04441 1.06003 1.07303 1.07606 1.08416 1.09696 1.10283 1.11802 1.13825 1.15866 1.19522 1.20838 1.24267 1.27698 1.29493 1.34709 1.38315 1.45799 1.49691 1.81610 22.30260 22.46279 22.50813 22.52050 22.55460 22.57562 22.59076 22.63382 22.64447 22.72202 22.79144 31.47740 31.57688 41.58059 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.270161 -0.082259 -0.134410 0.326282 0.225090 -0.347442 -0.353778 -0.361379 -0.349708 -0.240537 -0.151055 -0.591406 -0.628963 -0.687102 0.237564 0.245112 0.227026 0.245513 0.202867 0.203692 0.211706 0.227250 0.223233 0.227974 0.221116 0.290319 0.217538 0.203681 0.231392 0.230844 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 O N N C C C C C C C C C C C -0.270161 -0.082259 -0.134410 0.326282 0.225090 -0.109878 -0.108666 -0.134352 -0.104196 0.166023 0.060652 0.087050 0.100010 -0.021185 0.00000 9.74421874e-01 -1.30512801e+00 -1.04021798e-01 2.66225010e+02 -5.18564820e+00 1.26240238e+02 9.23712640e-01 -5.34744173e+00 8.08152407e+01 -8.1719 -0.0007 -0.0005 0.0006 4.6699 7.3436 39.7975 45.2242 61.9095 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.7875 45.1184 61.8455 83.1564 85.3979 115.4186 134.7061 153.4701 179.2305 219.7162 225.6719 247.0418 311.4971 339.3649 341.6425 380.4464 410.5656 422.1379 469.5956 497.1530 535.6808 599.6545 636.5525 724.6975 750.3212 795.0493 827.7408 830.5233 835.1778 880.8583 902.8263 915.5818 944.9151 959.3443 996.3594 1039.7529 1060.0897 1086.4885 1095.4970 1107.2517 1117.8707 1136.4852 1142.7428 1171.8497 1199.2337 1220.6664 1244.1486 1260.4379 1293.8762 1350.4168 1368.8673 1371.6941 1397.6996 1401.0495 1415.1693 1425.3916 1440.6038 1458.9505 1461.1783 1471.7337 1478.0541 1485.3545 1487.6499 1497.6319 1509.8488 1568.3689 1617.6709 1644.1150 2945.4278 2947.8842 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