Gaussian 09 GINC-KIMIK2195 CBGUSER 000011504 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 110.09230000000001 0 1 AuxInfo=1/0/N:7,3,4,5,8,9,2,6,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3CC3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s2;s1;s3;s4s6;s5s6;s3;s3;s4;s5;s7;s7;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-178311.inp" -scrdir="/scratch/" chk=000011504.chk nprocshared=24 mem=100GB #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 000011504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 6 19 20 3 4 5 7 10 11 8 12 9 13 8 9 14 15 16 17 18 1.4103 1.0113 1.0113 1.4913 1.3948 1.3949 1.525 1.0973 1.0974 1.3948 1.0869 1.3949 1.0868 1.3949 1.395 1.0952 1.0945 1.0953 1.087 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 19 3 3 4 2 2 2 7 7 10 2 2 8 2 2 9 1 1 8 3 3 3 14 14 15 4 4 6 5 5 6 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 19 20 20 4 5 5 7 10 11 10 11 11 8 12 12 9 13 13 8 9 9 14 15 16 15 16 16 6 17 17 6 18 18 120.0364 120.0311 119.9325 119.9989 119.9993 120.0018 112.7207 109.8637 109.8618 109.3097 109.301 105.5297 119.9992 120.707 119.2937 120.0031 120.7087 119.288 120.0046 120.0027 119.9928 111.1893 110.2188 111.1892 108.1214 107.8946 108.1077 120.0086 119.3039 120.6875 119.9945 119.3102 120.6953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 10 10 10 11 11 11 2 2 12 12 2 2 13 13 1 1 9 9 1 1 8 8 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 8 9 8 9 7 10 11 7 10 11 8 12 8 12 9 13 9 13 14 15 16 14 15 16 14 15 16 6 17 6 17 6 18 6 18 4 17 4 17 5 18 5 18 179.964 -0.049 0.0508 -179.9621 -89.9563 32.2149 147.885 89.9921 -147.8366 -32.1666 179.9579 0.0781 0.0094 -179.8703 -179.9538 -0.0743 -0.0053 179.8741 -60.1198 179.9949 60.1267 177.3975 57.5122 -62.356 62.3543 -57.531 -177.3992 -0.0128 -179.9677 179.8686 -0.0863 0.0047 179.9654 -179.8765 0.0842 179.9992 -0.0466 0.0122 179.9664 -179.9951 0.0447 -0.0081 -179.9683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2830 LenP2D= 10323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.31D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00435 0.00881 0.01553 0.01555 0.01623 0.01966 0.02086 0.02156 0.02156 0.02156 0.02157 0.02158 0.02159 0.04183 0.05524 0.05546 0.05646 0.09500 0.12899 0.14017 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16051 0.16225 0.21360 0.22000 0.22990 0.23219 0.24982 0.25000 0.29738 0.33784 0.33979 0.34089 0.34211 0.34295 0.34499 0.35160 0.35175 0.35207 0.35362 0.42068 0.42106 0.43109 0.45664 0.45758 0.45882 0.46465 0.46482 0.49668 RFO step: Lambda=-1.54015423D-07. 1 2 0.00040123 0.00000009 0.00000013 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.64449 1.91839 1.91839 2.87775 2.68086 2.68085 2.93358 2.09305 2.09305 2.66372 2.07481 2.66372 2.07481 2.69215 2.69215 2.08903 2.09083 2.08903 2.07409 2.07409 2.10847 2.10847 2.06624 2.11792 2.11793 2.04676 1.96837 1.91651 1.91650 1.89977 1.89977 1.85963 2.12628 2.08093 2.07597 2.12628 2.08092 2.07597 2.10969 2.10968 2.06381 1.93374 1.94029 1.93374 1.88861 1.87676 1.88860 2.10162 2.09404 2.08752 2.10162 2.09404 2.08752 -3.14132 -0.00430 0.00432 3.14134 -1.55190 0.57007 2.60932 1.55248 -2.60873 -0.56948 3.10507 -0.04075 -0.00077 3.13659 -3.10506 0.04074 0.00078 -3.13660 -1.04080 -3.14159 1.04080 3.11096 1.01017 -1.09062 1.09061 -1.01018 -3.11097 -0.00002 3.13573 -3.13740 -0.00165 0.00001 -3.13574 3.13740 0.00165 3.13795 0.00218 0.00082 -3.13495 -3.13795 -0.00217 -0.00082 3.13496 0.00003 0.00002 0.00002 -0.00008 0.00007 0.00007 0.00017 -0.00003 -0.00003 0.00003 -0.00002 0.00003 -0.00002 0.00002 0.00002 -0.00003 -0.00005 -0.00003 0.00001 0.00001 0.00004 0.00004 -0.00008 -0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 -0.00005 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 0.00008 0.00008 -0.00016 0.00005 0.00005 -0.00010 -0.00003 0.00008 0.00008 -0.00007 -0.00007 0.00000 0.00005 -0.00006 0.00000 0.00005 -0.00006 0.00000 0.00006 0.00006 -0.00012 -0.00006 0.00006 -0.00006 0.00002 0.00001 0.00002 0.00006 0.00004 -0.00010 0.00006 0.00004 -0.00010 -0.00001 -0.00004 0.00004 0.00001 0.00003 -0.00001 0.00008 -0.00004 -0.00008 0.00001 -0.00012 -0.00014 -0.00005 -0.00007 0.00012 0.00014 0.00006 0.00007 0.00003 0.00000 -0.00003 -0.00001 -0.00004 -0.00007 0.00007 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00003 0.00007 0.00006 -0.00004 -0.00003 -0.00007 -0.00006 0.00000 0.00005 0.00005 -0.00031 0.00017 0.00017 0.00056 -0.00004 -0.00004 0.00003 -0.00004 0.00003 -0.00004 0.00006 0.00006 -0.00005 -0.00013 -0.00005 0.00005 0.00005 0.00021 0.00020 -0.00041 -0.00007 -0.00007 0.00015 -0.00022 0.00029 0.00029 -0.00005 -0.00006 -0.00026 -0.00013 0.00019 -0.00007 -0.00013 0.00019 -0.00007 -0.00004 -0.00004 0.00008 0.00005 -0.00003 0.00005 -0.00005 0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00027 -0.00022 0.00022 0.00027 -0.00009 -0.00010 -0.00008 0.00003 0.00002 0.00004 0.00003 -0.00016 -0.00008 -0.00026 -0.00003 0.00016 0.00008 0.00027 -0.00006 0.00000 0.00006 -0.00024 -0.00018 -0.00012 0.00013 0.00018 0.00024 -0.00006 -0.00015 0.00012 0.00004 0.00007 0.00015 -0.00012 -0.00004 0.00025 0.00034 0.00020 0.00029 -0.00025 -0.00034 -0.00021 -0.00029 -0.00003 0.00005 0.00005 -0.00030 0.00015 0.00015 0.00060 -0.00009 -0.00009 0.00002 -0.00005 0.00002 -0.00006 0.00006 0.00006 -0.00010 -0.00015 -0.00009 0.00004 0.00004 0.00028 0.00028 -0.00057 -0.00002 -0.00002 0.00005 -0.00024 0.00037 0.00037 -0.00012 -0.00012 -0.00026 -0.00008 0.00013 -0.00006 -0.00008 0.00014 -0.00006 0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00006 -0.00003 0.00007 0.00004 -0.00011 0.00007 0.00004 -0.00010 -0.00028 -0.00026 0.00025 0.00028 -0.00006 -0.00011 0.00000 -0.00001 -0.00007 0.00005 -0.00009 -0.00029 -0.00013 -0.00033 0.00009 0.00029 0.00013 0.00033 -0.00003 0.00000 0.00003 -0.00025 -0.00022 -0.00019 0.00020 0.00022 0.00025 -0.00007 -0.00014 0.00013 0.00005 0.00007 0.00015 -0.00013 -0.00005 0.00030 0.00037 0.00027 0.00034 -0.00030 -0.00037 -0.00027 -0.00035 2.64447 1.91844 1.91844 2.87745 2.68101 2.68100 2.93418 2.09296 2.09296 2.66374 2.07476 2.66374 2.07476 2.69221 2.69221 2.08894 2.09068 2.08894 2.07413 2.07413 2.10875 2.10875 2.06567 2.11790 2.11791 2.04681 1.96813 1.91688 1.91687 1.89965 1.89965 1.85937 2.12621 2.08106 2.07591 2.12621 2.08106 2.07591 2.10970 2.10970 2.06377 1.93373 1.94032 1.93373 1.88858 1.87682 1.88857 2.10169 2.09407 2.08741 2.10169 2.09407 2.08741 3.14159 -0.00456 0.00458 -3.14157 -1.55195 0.56996 2.60933 1.55247 -2.60880 -0.56943 3.10498 -0.04104 -0.00091 3.13626 -3.10497 0.04104 0.00091 -3.13627 -1.04083 -3.14159 1.04083 3.11072 1.00995 -1.09081 1.09080 -1.00996 -3.11072 -0.00009 3.13558 -3.13727 -0.00160 0.00008 -3.13559 3.13727 0.00160 3.13825 0.00255 0.00109 -3.13460 -3.13824 -0.00254 -0.00109 3.13461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000028 0.001562 0.000401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.734543e-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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 6 19 20 3 4 5 7 10 11 8 12 9 13 8 9 14 15 16 17 18 1.3994 1.0152 1.0152 1.5228 1.4186 1.4186 1.5524 1.1076 1.1076 1.4096 1.0979 1.4096 1.0979 1.4246 1.4246 1.1055 1.1064 1.1055 1.0976 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 19 3 3 4 2 2 2 7 7 10 2 2 8 2 2 9 1 1 8 3 3 3 14 14 15 4 4 6 5 5 6 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 19 20 20 4 5 5 7 10 11 10 11 11 8 12 12 9 13 13 8 9 9 14 15 16 15 16 16 6 17 17 6 18 18 120.8063 120.8065 118.3868 121.3479 121.3487 117.2709 112.7794 109.8077 109.8071 108.8488 108.849 106.5489 121.8269 119.2284 118.9442 121.827 119.2282 118.9444 120.8761 120.876 118.2474 110.795 111.1705 110.7954 108.2091 107.5306 108.2089 120.4138 119.9795 119.6059 120.4138 119.9795 119.6058 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 20 20 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 10 10 10 11 11 11 2 2 12 12 2 2 13 13 1 1 9 9 1 1 8 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 8 9 8 9 7 10 11 7 10 11 8 12 8 12 9 13 9 13 14 15 16 14 15 16 14 15 16 6 17 6 17 6 18 6 18 4 17 4 17 5 18 5 180.0158 -0.2466 0.2477 -180.0147 -88.9172 32.6629 149.5031 88.9508 -149.4692 -32.629 177.9073 -2.3348 -0.0442 179.7136 -177.9069 2.3345 0.0446 -179.714 -59.6334 -179.9999 59.6337 178.2451 57.8787 -62.4878 62.4873 -57.8792 -178.2456 -0.0013 179.6638 -179.7599 -0.0947 0.0006 -179.6647 179.7599 0.0946 179.7914 0.125 0.0471 -179.6193 -179.791 -0.1245 -0.0467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.09230000000001 AuxInfo=1/0/N:7,3,4,5,8,9,2,6,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3CC3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s2;s1;s3;s4s6;s5s6;s3;s3;s4;s5;s7;s7;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.200186 0.000000 5.691457 1.491272 0.000000 3.705199 1.394810 2.499872 0.000000 3.705246 1.394922 2.499972 2.416000 0.000000 1.410344 2.789842 4.281113 2.416093 2.416098 0.000000 6.435429 2.511226 1.524995 3.339262 3.339666 5.068633 0.000000 2.429517 2.415865 3.781577 1.394802 2.789692 1.394942 4.565330 0.000000 2.429572 2.416107 3.781801 2.789887 1.394914 1.395032 4.565746 2.416100 0.000000 6.151719 2.130701 1.097270 2.641212 3.346139 4.767227 2.153199 4.008490 4.504462 0.000000 6.151782 2.130771 1.097393 3.346285 2.641082 4.767268 2.153180 4.504404 4.008559 1.747300 0.000000 4.574449 2.162237 2.718996 1.086934 3.405726 3.396274 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-0.12560 0.85580 -0.02024 0.22720 0.22088 -0.20460 0.07418 0.25610 -0.08891 0.20117 0.13338 -0.20242 -0.14666 0.01194 0.05677 -0.16340 -0.62558 -0.04270 -0.05411 0.44071 -0.04092 -0.00167 -0.33288 -0.05810 -0.18641 -0.01754 -0.40600 -0.26095 -0.29594 0.11650 2.57454 0.03746 -1.18936 -0.19867 -1.02145 0.02274 -0.36834 -0.01748 -0.58583 0.03459 0.14966 -0.14006 0.11616 0.18187 0.38742 -0.27332 -0.04193 0.08514 -0.53895 -0.25218 -0.01317 0.03805 0.01468 0.02241 -0.01264 -0.01501 -0.00211 0.00720 -0.02562 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15902 0.83143 0.80854 0.75612 0.94727 0.97649 1.23268 0.20940 0.20436 0.58180 1.17431 0.81402 0.75500 0.34150 0.91025 0.91826 0.79399 -0.16368 -0.27744 0.19214 1.17421 0.81420 0.72398 0.66143 0.87992 0.93593 0.88559 0.10455 0.23691 0.13118 1.17436 0.81403 0.75244 0.52923 0.92439 0.93730 0.76974 0.10514 0.16082 0.25175 1.17436 0.81403 0.75245 0.52925 0.92434 0.93730 0.76971 0.10517 0.16089 0.25179 1.17441 0.81408 0.77002 0.28782 0.82550 0.96068 0.79130 -0.06975 -0.22979 0.17414 1.17424 0.81435 0.72954 0.66093 0.90922 0.92657 0.88159 0.19710 0.24331 0.14536 1.17427 0.81412 0.74520 0.51516 0.92673 0.91590 0.81558 0.14470 0.10235 0.26677 1.17427 0.81412 0.74519 0.51530 0.92668 0.91584 0.81554 0.14475 0.10230 0.26679 0.51893 0.27400 0.51889 0.27410 0.52143 0.24364 0.52147 0.24356 0.51492 0.26306 0.51651 0.26953 0.51490 0.26313 0.52037 0.26094 0.52031 0.26103 0.49856 0.20406 0.49856 0.20407 -1.5561 -0.0004 0.2313 1.5732 -42.6686 -48.3618 -59.6162 0.0002 -2.3832 0.0012 7.5469 1.8537 -9.4007 0.0002 -2.3832 0.0012 -60.2073 0.0019 -3.7429 -13.2904 -0.0017 3.1228 0.3245 0.0007 -0.7431 -0.0005 -1244.1280 -299.1334 -136.4086 0.0018 -43.4386 0.0081 0.0012 -3.8487 0.0034 -255.4296 -282.1742 -81.9307 0.0074 -7.4821 -0.0005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:7,3,4,5,8,9,2,6,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3CC3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s2;s1;s3;s4s6;s5s6;s3;s3;s4;s5;s7;s7;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.278414 0.000000 5.800744 1.522842 0.000000 3.741551 1.418649 2.565036 0.000000 3.741550 1.418647 2.565044 2.422691 0.000000 1.399406 2.879012 4.401369 2.459608 2.459607 0.000000 6.531497 2.561168 1.552386 3.411978 3.412286 5.178292 0.000000 2.456437 2.471556 3.868636 1.409581 2.812734 1.424624 4.647182 0.000000 2.456435 2.471556 3.868643 2.812735 1.409583 1.424622 4.647409 2.445444 0.000000 6.274517 2.165396 1.107596 2.716167 3.417354 4.898986 2.178913 4.104855 4.603367 0.000000 6.274502 2.165385 1.107594 3.417451 2.716020 4.898971 2.178913 4.603433 4.104753 1.775495 0.000000 4.619384 2.176963 2.768628 1.097943 3.421896 3.446795 3.484238 2.165729 3.910617 2.517536 3.746443 0.000000 4.619385 2.176959 2.768638 3.421894 1.097943 3.446795 3.484771 3.910617 2.165732 3.746272 2.517265 4.335629 0.000000 6.413338 2.827702 2.202383 3.837398 3.226145 5.123668 1.105469 4.870515 4.400424 3.103973 2.543288 4.160357 3.095442 0.000000 7.613219 3.520342 2.207863 4.371355 4.371593 6.246494 1.106419 5.672963 5.673147 2.519585 2.519590 4.291174 4.291602 1.791825 0.000000 6.413349 2.827710 2.202388 3.225706 3.837782 5.123679 1.105469 4.400106 4.870822 2.543296 3.103976 3.094620 4.160978 1.783348 1.791822 0.000000 2.696326 3.460034 4.740916 2.176628 3.910248 2.186126 5.451988 1.097563 3.443266 4.804382 5.551157 2.489401 5.008143 5.760544 6.442593 5.041465 0.000000 2.696322 3.460033 4.740926 3.910249 2.176629 2.186123 5.452329 3.443266 1.097563 5.551053 4.804235 5.008144 2.489406 5.041963 6.442880 5.760997 4.355625 0.000000 1.015169 4.876900 6.380492 4.563242 4.074105 2.108085 7.092328 3.378200 2.673520 6.956102 6.729853 5.512821 4.778123 6.845126 8.170203 7.068651 3.708314 2.481121 0.000000 1.015169 4.876903 6.380492 4.074109 4.563243 2.108087 7.092223 2.673525 3.378199 6.729913 6.956128 4.778126 5.512823 7.068492 8.170113 6.844986 2.481130 3.708310 1.743859 0.000000 4.2880238 0.9227701 0.8157524 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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2827 LenP2D= 10271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.90D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -365.486818420781 -365.559262169496 -0.072443748715 -365.690747808469 -0.131485638972 -365.691704725057 -0.000956916589 -365.700396718361 -0.008691993303 -365.700585423077 -0.000188704716 -365.700590652176 -0.000005229099 -365.700591477319 -0.000000825143 -365.700554551923 0.000036925396 -365.700554828317 -0.000000276394 -365.700554807759 0.000000020559 -365.700554879007 -0.000000071249 -365.700554879584 -0.000000000577 -365.700554879690 -0.000000000106 -365.700554879700 -0.000000000010 -365.700554879707 -0.000000000007 -365.700554880 16 3.642335328386e+02 -1.688221760696e+03 5.390741024280e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21053943. IVT= 59582 IEndB= 59582 NGot= 13421772800 MDV= 13401688263 LenX= 13401688263 LenY= 13401675278 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.12199284e-01 -1.57384957e-04 9.09965305e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009277623 -0.000015149 -0.001441949 0.015907138 0.000085813 -0.005938734 0.007989041 0.000079029 -0.007210647 -0.006483356 -0.005399870 0.001615031 -0.006567458 0.005295917 0.001630085 -0.036104821 0.000074655 0.005057501 0.005836276 -0.000059164 0.003473530 0.004191557 -0.017082573 0.000142571 0.004241346 0.017039919 0.000130960 0.002503968 -0.005880966 -0.002862811 0.002478811 0.005818837 -0.002823745 0.004461330 -0.004870429 -0.001149627 0.004504078 0.004929553 -0.001152455 -0.001657521 0.004930662 0.003930494 0.008283230 0.000010725 0.000655032 -0.001658513 -0.004893633 0.003902729 -0.005195551 -0.005109995 0.000540238 -0.005154810 0.005038627 0.000536405 -0.003425297 0.001472091 0.000482622 -0.003427072 -0.001464046 0.000482771 0.036104821 0.007197495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -365.706251969432 -365.706269695597 -0.000017726165 -365.706268758834 0.000000936763 -365.706270042859 -0.000001284025 -365.706270081199 -0.000000038340 -365.706270082970 -0.000000001771 -365.706270083479 -0.000000000510 -365.706270083490 -0.000000000011 -365.706270083495 -0.000000000004 -365.706270083 9 3.637036438787e+02 -1.675394789507e+03 5.329809750371e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21052490. IVT= 59582 IEndB= 59582 NGot= 13421772800 MDV= 13401688263 LenX= 13401688263 LenY= 13401675278 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= 6328 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 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 -13.998984 -9.939639 -9.889879 -9.889843 -9.889107 -9.888646 -9.888630 -9.887014 -9.874738 -0.830075 -0.752208 -0.689941 -0.660420 -0.631543 -0.556132 -0.544652 -0.509402 -0.464393 -0.463511 -0.407950 -0.394050 -0.374258 -0.361275 -0.352928 -0.349942 -0.328139 -0.313992 -0.295199 -0.282209 -0.276873 -0.250823 -0.210694 -0.158897 -0.023158 -0.003648 0.063310 0.105323 0.108011 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0.01105 -0.01443 0.00378 0.00763 -0.02310 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15902 0.83144 0.80902 0.75459 0.95186 0.97712 1.22798 0.20409 0.21179 0.57191 1.17438 0.81408 0.75241 0.38279 0.89390 0.90407 0.78934 -0.15168 -0.25910 0.19828 1.17427 0.81424 0.72199 0.67919 0.86290 0.93013 0.87594 0.10808 0.23535 0.13259 1.17441 0.81406 0.75233 0.54472 0.91440 0.92827 0.76371 0.09293 0.15142 0.25627 1.17441 0.81406 0.75233 0.54472 0.91439 0.92827 0.76370 0.09293 0.15146 0.25627 1.17444 0.81414 0.76839 0.31545 0.82279 0.94969 0.78187 -0.06435 -0.22219 0.17912 1.17429 0.81437 0.72783 0.67436 0.90153 0.92075 0.87039 0.19768 0.24254 0.14749 1.17432 0.81416 0.74418 0.53008 0.91462 0.90277 0.81467 0.14280 0.09800 0.27427 1.17432 0.81416 0.74418 0.53007 0.91462 0.90276 0.81467 0.14283 0.09797 0.27428 0.51412 0.28189 0.51413 0.28189 0.51693 0.25945 0.51693 0.25945 0.51083 0.26937 0.51160 0.27797 0.51084 0.26938 0.51573 0.27379 0.51573 0.27379 0.49638 0.20306 0.49638 0.20306 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C C H H H H H H H H H H H -0.698823 0.501537 -0.534673 -0.392499 -0.392542 0.480653 -0.671237 -0.409875 -0.409867 0.203987 0.203987 0.223622 0.223621 0.219792 0.210432 0.219789 0.210488 0.210488 0.300560 0.300560 0.00000 -7.00560296e-01 -7.99996743e-05 1.24136794e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7806 -0.0002 0.3155 1.8084 -41.1938 -48.7298 -59.9829 0.0009 -2.6509 0.0013 8.7750 1.2391 -10.0141 0.0009 -2.6509 0.0013 -64.7839 0.0035 -2.5814 -13.3346 -0.0006 4.8157 0.5171 0.0021 -0.6020 -0.0008 -1264.7171 -305.8316 -142.8978 0.0038 -45.7555 -0.0012 -0.0008 -1.9327 -0.0016 -264.0377 -291.3900 -84.0279 0.0054 -7.7228 -0.0054 0 -365.7062701 4.424E-9 5.646E-5 6.5239989,0.9212036,-7.4452025,0.0006583,-1.9708447,0.0009842 C01 [X(C8H11N1)] -0.7005603 -0.00008 0.1241368 @ 0.000092329 0.000000074 -0.000005682 0.000104562 0.000000015 0.000022761 -0.000233901 -0.000000538 -0.000188381 0.000046916 -0.000095876 0.000002651 0.000048457 0.000095933 0.000003323 -0.000003203 -0.000000279 0.000004246 0.000100073 0.000000592 0.000162568 -0.000006339 0.000006551 0.000005773 -0.000007376 -0.000006508 0.000005780 0.000032240 0.000043277 -0.000000777 0.000032641 -0.000042956 -0.000001665 -0.000026314 0.000013276 -0.000004506 -0.000026648 -0.000013438 -0.000004641 0.000017050 -0.000022735 -0.000025774 -0.000045728 -0.000000022 0.000005607 0.000017060 0.000022592 -0.000025550 -0.000013264 -0.000007016 -0.000001639 -0.000013133 0.000007156 -0.000001873 -0.000057762 -0.000014916 0.000023894 -0.000057662 0.000014817 0.000023885 110.09230000000001 AuxInfo=1/0/N:7,3,4,5,8,9,2,6,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3CC3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s2;s1;s3;s4s6;s5s6;s3;s3;s4;s5;s7;s7;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000011504 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:7,3,4,5,8,9,2,6,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3CC3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s2;s1;s3;s4s6;s5s6;s3;s3;s4;s5;s7;s7;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19403.inp" -scrdir="/scratch/" chk=000011504-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 000011504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 0 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 (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| 0.000235 0.000057 0.002955 0.000788 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.254737e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 413.0038798834 112 260 112 33 33 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:7,3,4,5,8,9,2,6,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3CC3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s2;s1;s3;s4s6;s5s6;s3;s3;s4;s5;s7;s7;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.278414 0.000000 5.800745 1.522842 0.000000 3.741552 1.418649 2.565036 0.000000 3.741550 1.418648 2.565045 2.422691 0.000000 1.399407 2.879012 4.401369 2.459608 2.459606 0.000000 6.531498 2.561168 1.552386 3.411978 3.412286 5.178292 0.000000 2.456437 2.471556 3.868637 1.409582 2.812734 1.424624 4.647183 0.000000 2.456436 2.471557 3.868643 2.812736 1.409582 1.424622 4.647409 2.445444 0.000000 6.274517 2.165395 1.107596 2.716166 3.417354 4.898986 2.178913 4.104856 4.603367 0.000000 6.274502 2.165386 1.107594 3.417451 2.716020 4.898971 2.178914 4.603433 4.104753 1.775495 0.000000 4.619384 2.176962 2.768628 1.097942 3.421895 3.446795 3.484238 2.165730 3.910617 2.517536 3.746443 0.000000 4.619384 2.176958 2.768638 3.421894 1.097942 3.446794 3.484771 3.910616 2.165731 3.746271 2.517265 4.335628 0.000000 6.413339 2.827703 2.202383 3.837398 3.226145 5.123668 1.105468 4.870516 4.400425 3.103973 2.543288 4.160357 3.095443 0.000000 7.613219 3.520343 2.207863 4.371355 4.371593 6.246494 1.106419 5.672963 5.673147 2.519585 2.519590 4.291174 4.291603 1.791824 0.000000 6.413350 2.827710 2.202389 3.225706 3.837782 5.123679 1.105469 4.400106 4.870822 2.543296 3.103977 3.094620 4.160978 1.783348 1.791822 0.000000 2.696326 3.460033 4.740916 2.176628 3.910247 2.186126 5.451987 1.097563 3.443266 4.804381 5.551157 2.489401 5.008143 5.760544 6.442593 5.041465 0.000000 2.696323 3.460034 4.740926 3.910250 2.176629 2.186123 5.452329 3.443266 1.097563 5.551053 4.804235 5.008144 2.489406 5.041964 6.442881 5.760998 4.355625 0.000000 1.015169 4.876900 6.380492 4.563243 4.074105 2.108085 7.092328 3.378200 2.673520 6.956102 6.729854 5.512821 4.778123 6.845127 8.170204 7.068651 3.708314 2.481122 0.000000 1.015168 4.876903 6.380493 4.074110 4.563242 2.108088 7.092223 2.673525 3.378199 6.729913 6.956128 4.778126 5.512822 7.068492 8.170113 6.844986 2.481130 3.708311 1.743859 0.000000 C8H11N 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 0 110.09230000000001 AuxInfo=1/0/N:7,3,4,5,8,9,2,6,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3CC3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s2;s1;s3;s4s6;s5s6;s3;s3;s4;s5;s7;s7;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 4.2880231 0.9227700 0.8157523 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= 2926 NPrTT= 14757 LenC2= 2827 LenP2D= 10271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.90D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -365.508075418833 -365.574190796615 -0.066115377782 -365.695254458582 -0.121063661967 -365.695507905303 -0.000253446720 -365.706096811678 -0.010588906375 -365.706271981741 -0.000175170064 -365.706277789533 -0.000005807791 -365.706278979947 -0.000001190414 -365.706270091278 0.000008888669 -365.706270310217 -0.000000218940 -365.706270292220 0.000000017997 -365.706270352498 -0.000000060278 -365.706270353363 -0.000000000865 -365.706270353515 -0.000000000152 -365.706270353559 -0.000000000044 -365.706270353561 -0.000000000002 -365.706270354 16 3.637036423508e+02 -1.675394743169e+03 5.329809505817e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21050662. IVT= 57754 IEndB= 57754 NGot= 402653184 MDV= 382570475 LenX= 382570475 LenY= 382557490 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21048153. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.14D-15 1.59D-09 XBig12= 2.67D+02 1.27D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.14D-15 1.59D-09 XBig12= 6.68D+01 1.72D+00. 60 vectors produced by pass 2 Test12= 4.14D-15 1.59D-09 XBig12= 2.05D-01 7.47D-02. 60 vectors produced by pass 3 Test12= 4.14D-15 1.59D-09 XBig12= 6.12D-05 1.46D-03. 33 vectors produced by pass 4 Test12= 4.14D-15 1.59D-09 XBig12= 3.27D-09 6.21D-06. 3 vectors produced by pass 5 Test12= 4.14D-15 1.59D-09 XBig12= 5.24D-13 9.09D-08. 1 vectors produced by pass 6 Test12= 4.14D-15 1.59D-09 XBig12= 2.41D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 277 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.642 0.001 92.546 -6.966 0.002 52.042 239.156 0.003 188.332 -22.289 0.008 77.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT433.500S 2017-04-17T02:51:59.000+02:00 -13.99898 -9.93964 -9.88988 -9.88984 -9.88911 -9.88865 -9.88863 -9.88701 -9.87474 -0.83007 -0.75221 -0.68994 -0.66042 -0.63154 -0.55613 -0.54465 -0.50940 -0.46439 -0.46351 -0.40795 -0.39405 -0.37426 -0.36127 -0.35293 -0.34994 -0.32814 -0.31399 -0.29520 -0.28221 -0.27687 -0.25082 -0.21069 -0.15890 -0.02316 -0.00365 0.06331 0.10532 0.10801 0.11190 0.11616 0.11918 0.15515 0.15903 0.16418 0.16615 0.17435 0.18797 0.18840 0.21174 0.22579 0.22941 0.23886 0.27933 0.28100 0.28262 0.30554 0.31177 0.31887 0.33039 0.34827 0.36911 0.37596 0.38066 0.38810 0.39345 0.41541 0.42400 0.43271 0.44400 0.45251 0.46799 0.46993 0.48404 0.51315 0.55246 0.55493 0.60042 0.64832 0.65531 0.67710 0.69175 0.76383 0.77096 0.81011 0.89232 0.90899 0.94350 0.95928 0.96618 0.99244 1.05180 1.05973 1.08879 1.09868 1.12355 1.12789 1.12815 1.16866 1.19459 1.34662 1.34937 1.41685 1.48089 22.31017 22.53681 22.59190 22.59547 22.65380 22.67926 22.71411 22.79616 31.50084 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 N C C C C C C C C H H H H H H H H H H H -0.698823 0.501536 -0.534673 -0.392500 -0.392541 0.480652 -0.671237 -0.409875 -0.409866 0.203987 0.203987 0.223622 0.223621 0.219792 0.210432 0.219790 0.210488 0.210488 0.300560 0.300560 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.097703 0.501536 -0.126699 -0.168877 -0.168920 0.480652 -0.021223 -0.199387 -0.199379 0.00000 -7.00505520e-01 -5.99108451e-05 1.24441270e-01 1.33641753e+02 7.18175709e-04 9.25459316e+01 -6.96610253e+00 2.20822769e-03 5.20422715e+01 -8.2207 0.0001 0.0003 0.0003 6.0837 14.8839 41.1535 97.6784 210.6656 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0584 97.6771 210.6638 215.8735 308.7076 311.6426 356.6479 384.1993 395.2480 409.7194 467.4012 539.3192 639.3600 715.0604 735.3951 783.5587 815.7692 822.0701 825.7003 933.1044 950.4048 966.7377 1001.7968 1007.3623 1053.5556 1062.7110 1132.8427 1187.5311 1218.8347 1243.1567 1308.7272 1314.9929 1319.9699 1385.0670 1387.5870 1432.2991 1470.7134 1473.0761 1488.3907 1519.9978 1583.1839 1632.2592 1643.9160 2973.5468 2979.5884 3029.1573 3070.5252 3079.5812 3104.0087 3105.6721 3126.5533 3133.6659 3570.3365 3711.2726 2.4589 3.6352 1.1585 3.4550 1.9906 1.2227 1.0494 4.9408 2.4046 2.6760 4.1642 2.2685 6.5973 3.6367 3.1327 1.1678 1.2599 1.9622 4.0437 1.3658 1.3596 2.3941 2.6745 1.4849 1.3457 2.0396 1.2045 1.0952 2.2429 1.2622 2.4945 1.7565 1.2610 5.4674 1.2014 3.1710 1.0437 1.0641 1.0855 3.0430 6.6463 1.8672 2.0759 1.0360 1.0589 1.1014 1.0997 1.1010 1.0866 1.0864 1.0962 1.0971 1.0447 1.1040 0.0021 0.0204 0.0303 0.0949 0.1118 0.0700 0.0786 0.4297 0.2213 0.2647 0.5360 0.3888 1.5889 1.0956 0.9982 0.4224 0.4940 0.7813 1.6243 0.7006 0.7236 1.3183 1.5814 0.8878 0.8800 1.3572 0.9108 0.9100 1.9631 1.1493 2.5173 1.7896 1.2945 6.1798 1.3629 3.8328 1.3300 1.3604 1.4168 4.1423 9.8150 2.9311 3.3054 5.3970 5.5388 5.9547 6.1089 6.1520 6.1681 6.1740 6.3134 6.3475 7.8464 8.9595 0.1756 3.6499 0.4385 2.4742 1.8952 322.5076 0.0025 2.7158 1.0163 0.0106 2.3804 26.4162 0.1249 4.7930 2.6264 3.0398 0.0578 70.1719 12.4254 0.2681 0.0188 4.4723 0.0002 0.0173 2.0168 13.6645 18.0181 13.7640 0.3217 1.2213 47.6637 24.4120 0.3634 11.7139 9.4417 0.2977 13.0026 1.3961 7.4173 131.5236 3.8116 1.5058 255.5471 47.7917 45.0615 10.8935 67.7931 42.9884 0.5589 39.5670 58.1002 1.5904 59.6814 18.7450 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 -0.12 0.00 -0.05 -0.06 -0.09 0.05 -0.06 0.09 0.00 0.01 0.00 0.00 0.24 0.00 -0.05 -0.02 -0.09 0.05 -0.02 0.09 0.00 -0.26 0.23 0.00 -0.26 -0.23 -0.09 -0.07 -0.16 0.09 -0.07 0.16 -0.01 0.39 -0.23 0.00 0.22 0.00 0.01 0.39 0.23 -0.09 0.00 -0.16 0.09 0.00 0.16 0.04 0.07 0.07 -0.04 0.07 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