Gaussian 09 GINC-KIMIK2132 CBGUSER 000083625 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 110.09230000000001 1 1 AuxInfo=1/0/N:9,5,8,7,6,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:19NC3C3C3CC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s8;s3;s4;s5;s5;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24894.inp" -scrdir="/scratch/" chk=000083625.chk nprocshared=8 mem=31GB #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 000083625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 12 12 12 12 12 12 12 12 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 2 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 2 3 5 4 8 6 10 7 11 12 13 14 7 15 16 9 17 18 19 1.34 1.34 1.4657 1.3875 1.4555 1.3875 1.0834 1.3916 1.0856 1.0937 1.0939 1.0935 1.3915 1.0848 1.086 1.3484 1.086 1.0853 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 6 2 2 7 1 1 1 12 12 13 3 3 7 4 4 6 2 2 9 8 8 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 5 5 4 8 8 6 10 10 7 11 11 12 13 14 13 14 14 7 15 15 6 16 16 9 17 17 18 19 19 122.361 120.413 117.2259 120.0798 119.8944 120.0258 120.0736 118.227 121.6991 118.7926 122.5769 118.6249 109.1917 110.5071 108.4233 107.9197 112.0734 108.7313 118.8023 120.6085 120.5891 119.8907 120.0839 120.025 126.3044 117.3593 116.3065 119.8549 122.7948 117.3436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 2 2 5 5 2 2 2 3 3 3 1 1 8 8 1 1 4 4 1 1 10 10 2 2 11 11 3 3 15 15 2 2 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 2 2 2 2 3 3 3 3 5 5 5 5 5 5 4 4 4 4 8 8 8 8 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 4 8 4 8 6 10 6 10 12 13 14 12 13 14 7 11 7 11 9 17 9 17 7 15 7 15 6 16 6 16 4 16 4 16 18 19 18 19 -0.0167 179.9939 179.9914 0.002 0.0036 179.7995 179.9957 -0.2083 53.4152 171.9714 -68.9525 -126.5772 -8.0209 111.0552 0.0213 -179.1057 -179.9893 0.8837 -151.0886 30.9782 28.9219 -149.0113 0.0044 179.9066 -179.7843 0.1178 -0.0134 -179.7927 179.1485 -0.6308 0.0008 179.7802 -179.9014 -0.1219 -178.9169 2.0536 -0.9646 -179.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2715 LenP2D= 10047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00458 0.01827 0.02011 0.02136 0.02166 0.02215 0.02228 0.02236 0.02244 0.02353 0.02400 0.02781 0.03526 0.07426 0.07561 0.15093 0.15774 0.15975 0.15997 0.15999 0.16002 0.16022 0.16063 0.16348 0.17057 0.21133 0.21950 0.22738 0.24350 0.24912 0.32219 0.34369 0.34388 0.34645 0.35286 0.35350 0.35411 0.35448 0.35554 0.35760 0.36340 0.37080 0.39211 0.43888 0.46114 0.47515 0.51009 0.54495 0.55457 0.60578 RFO step: Lambda=-7.24580937D-08. 1 2 3 0.00128787 0.00000122 0.00000000 0.00000113 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.63932 2.60880 2.82821 2.68284 2.77937 2.63862 2.06279 2.65405 2.06310 2.08022 2.07630 2.08282 2.67791 2.06341 2.06656 2.57636 2.06839 2.06783 2.07080 2.11886 2.10267 2.06160 2.05386 2.08140 2.14778 2.11975 2.03213 2.13130 2.11866 2.06549 2.09868 1.92051 1.90240 1.92506 1.89852 1.91861 1.89831 2.07360 2.08313 2.12645 2.08157 2.09948 2.10204 2.16860 2.05513 2.05945 2.09998 2.15506 2.02786 0.00178 -3.12170 -3.12855 0.03116 -0.00720 3.13799 3.12338 -0.01461 0.93039 3.01091 -1.18928 -2.20031 -0.11978 1.96322 0.00802 -3.10499 3.13076 0.01775 -2.80234 0.34293 0.35839 -2.77953 0.00277 3.14070 3.14056 -0.00470 -0.01234 -3.13968 3.10013 -0.02720 0.00684 3.13415 -3.13099 -0.00368 -3.12109 0.04731 0.01682 -3.09796 0.00004 0.00001 0.00000 -0.00002 -0.00003 -0.00005 -0.00001 -0.00009 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00005 -0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00004 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00016 0.00011 0.00011 0.00009 -0.00012 0.00001 -0.00015 0.00003 0.00002 -0.00005 0.00000 0.00005 0.00001 -0.00002 0.00001 -0.00007 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00001 -0.00005 -0.00019 0.00025 0.00006 -0.00037 0.00032 -0.00016 -0.00011 -0.00017 0.00044 -0.00003 0.00004 0.00008 -0.00017 0.00009 -0.00003 -0.00001 0.00004 -0.00044 0.00010 0.00034 0.00009 -0.00011 0.00002 -0.00074 -0.00085 -0.00065 -0.00075 0.00043 0.00041 0.00035 0.00032 0.00203 0.00240 0.00227 0.00211 0.00248 0.00236 0.00052 0.00055 0.00063 0.00066 0.00105 0.00088 0.00094 0.00078 0.00012 -0.00001 0.00015 0.00002 0.00001 0.00005 -0.00003 0.00000 -0.00034 -0.00037 -0.00020 -0.00024 0.00010 -0.00025 0.00026 -0.00009 0.00001 -0.00005 -0.00003 -0.00007 -0.00009 0.00000 -0.00003 -0.00005 -0.00002 0.00000 -0.00002 -0.00003 -0.00008 -0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00005 -0.00004 0.00009 0.00003 -0.00017 0.00015 0.00002 0.00001 -0.00003 -0.00001 0.00005 -0.00003 0.00006 0.00014 0.00004 -0.00008 -0.00003 -0.00014 -0.00001 0.00010 -0.00008 0.00002 0.00005 -0.00008 0.00009 -0.00003 -0.00006 0.00007 -0.00005 -0.00002 -0.00013 -0.00038 -0.00005 -0.00030 0.00004 -0.00011 -0.00004 -0.00018 0.00081 0.00084 0.00079 0.00088 0.00091 0.00086 0.00012 0.00011 0.00038 0.00036 0.00011 0.00009 -0.00015 -0.00017 0.00006 0.00005 0.00022 0.00020 -0.00003 -0.00006 -0.00001 -0.00005 -0.00006 -0.00003 -0.00005 -0.00001 0.00006 -0.00004 0.00008 -0.00002 0.00002 0.00012 0.00008 0.00004 -0.00001 -0.00012 -0.00002 -0.00020 0.00001 0.00002 -0.00007 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 -0.00007 -0.00001 -0.00003 -0.00005 -0.00005 0.00009 -0.00002 -0.00011 0.00014 -0.00003 -0.00019 0.00022 0.00005 -0.00033 0.00028 -0.00010 0.00003 -0.00013 0.00036 -0.00006 -0.00009 0.00006 -0.00007 0.00000 -0.00001 0.00004 -0.00003 -0.00036 0.00007 0.00029 0.00017 -0.00016 0.00000 -0.00087 -0.00122 -0.00070 -0.00105 0.00047 0.00030 0.00031 0.00013 0.00284 0.00324 0.00306 0.00300 0.00340 0.00322 0.00064 0.00066 0.00101 0.00102 0.00116 0.00097 0.00079 0.00061 0.00019 0.00004 0.00037 0.00022 -0.00002 -0.00002 -0.00004 -0.00004 -0.00040 -0.00040 -0.00025 -0.00025 0.00016 -0.00029 0.00034 -0.00010 2.63934 2.60891 2.82829 2.68288 2.77937 2.63851 2.06277 2.65385 2.06311 2.08024 2.07624 2.08279 2.67788 2.06342 2.06654 2.57634 2.06832 2.06782 2.07077 2.11882 2.10262 2.06169 2.05383 2.08129 2.14792 2.11972 2.03195 2.13152 2.11871 2.06516 2.09896 1.92042 1.90243 1.92493 1.89888 1.91855 1.89821 2.07366 2.08307 2.12645 2.08156 2.09952 2.10201 2.16825 2.05519 2.05974 2.10015 2.15489 2.02787 0.00091 -3.12292 -3.12925 0.03010 -0.00673 3.13829 3.12369 -0.01448 0.93322 3.01415 -1.18622 -2.19731 -0.11638 1.96644 0.00867 -3.10433 3.13176 0.01877 -2.80118 0.34390 0.35918 -2.77892 0.00296 3.14074 3.14093 -0.00448 -0.01236 -3.13969 3.10009 -0.02725 0.00644 3.13375 -3.13124 -0.00393 -3.12093 0.04702 0.01716 -3.09807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000020 0.005955 0.001288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.645547e-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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 2 3 5 4 8 6 10 7 11 12 13 14 7 15 16 9 17 18 19 1.3967 1.3805 1.4966 1.4197 1.4708 1.3963 1.0916 1.4045 1.0917 1.1008 1.0987 1.1022 1.4171 1.0919 1.0936 1.3634 1.0945 1.0942 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 6 2 2 7 1 1 1 12 12 13 3 3 7 4 4 6 2 2 9 8 8 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 5 5 4 8 8 6 10 10 7 11 11 12 13 14 13 14 14 7 15 15 6 16 16 9 17 17 18 19 19 121.402 120.474 118.121 117.6773 119.2556 123.0585 121.4527 116.4326 122.1143 121.3905 118.3439 120.2452 110.0373 108.9993 110.298 108.7772 109.9282 108.7649 118.8085 119.3547 121.8365 119.2652 120.2914 120.4383 124.2518 117.75 117.9979 120.3199 123.4756 116.188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 5 5 2 2 5 5 2 2 2 3 3 3 1 1 8 8 1 1 4 4 1 1 10 10 2 2 11 11 3 3 15 15 2 2 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 2 2 2 2 3 3 3 3 5 5 5 5 5 5 4 4 4 4 8 8 8 8 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 4 8 4 8 6 10 6 10 12 13 14 12 13 14 7 11 7 11 9 17 9 17 7 15 7 15 6 16 6 16 4 16 4 16 18 19 18 0.1022 -178.8601 -179.2525 1.7852 -0.4128 179.7936 178.9566 -0.837 53.3071 172.5125 -68.1405 -126.0683 -6.8629 112.4841 0.4596 -177.9029 179.3793 1.0169 -160.5623 19.6483 20.5342 -159.2552 0.1587 179.9487 179.9406 -0.2694 -0.7073 -179.8902 177.6244 -1.5585 0.3918 179.5735 -179.3927 -0.211 -178.8254 2.7108 0.9635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.09230000000001 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-0.04245 -0.05552 0.03723 0.05200 0.04824 0.00826 -0.07186 -0.03792 0.00056 -0.04656 0.00918 -0.03605 0.01242 -0.13357 0.04182 -0.07291 0.02600 -0.01551 -0.07329 0.00937 0.05770 -0.00290 0.05028 0.00616 0.05690 -0.03273 0.02135 0.05142 0.23284 -0.02056 0.20531 -0.14302 -0.13706 -0.03853 0.05873 0.25175 -0.17662 -0.59165 0.06272 -0.79123 -0.97195 -0.06896 0.35293 0.34241 -0.22690 0.02163 -0.01223 -0.00141 0.00053 -0.00159 0.00092 -0.00524 -0.00338 -0.00528 -0.00091 0.00280 -0.00017 0.00047 0.00039 0.00140 0.00017 -0.00095 0.00073 0.00591 -0.00519 0.00243 0.00855 -0.00500 -0.00252 0.02815 -0.04700 0.03984 -0.01053 0.00754 0.02077 -0.00509 0.03853 0.03482 -0.00284 0.01086 -0.07065 0.01298 -0.13354 -0.03990 0.00114 0.00250 0.00011 -0.01308 0.02687 -0.00809 0.07667 0.17360 -0.02887 0.42082 -0.04544 -0.11617 0.10594 -0.62222 0.31943 0.00209 0.67529 -0.34554 -0.45009 -1.37648 -0.42227 0.51752 0.01830 -0.85917 0.05677 0.17790 -0.45561 -0.38762 -0.00486 0.78136 0.42610 0.32053 -0.80655 -0.45816 -0.09225 -0.29166 -0.18744 0.08658 -0.13095 -1.15752 0.28753 -0.44508 -0.51008 -2.28972 -1.85584 -0.58307 -0.41673 0.16712 -0.36427 -0.57646 1.22825 0.00709 -0.10613 -0.19731 -0.89027 0.17074 -0.71162 -0.11722 -0.11345 0.09050 -0.25994 -0.55040 0.23161 1.14776 0.13098 1.35423 2.78878 -0.15130 -1.90013 -1.46560 1.14517 -0.08039 0.04658 -0.04669 0.01432 -0.06419 -0.01295 0.07868 0.02037 0.05482 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 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 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 1.15917 0.83095 0.84622 0.64984 1.03244 1.02500 1.05992 0.03109 0.06208 0.36697 1.17432 0.81397 0.77542 0.28785 0.93316 0.89566 0.77940 -0.09472 -0.08589 0.17157 1.17436 0.81409 0.77377 0.45503 0.84126 1.00488 0.76358 0.07186 0.11646 0.17784 1.17433 0.81400 0.75929 0.53687 0.94798 0.94474 0.75086 0.05610 0.10453 0.19321 1.17419 0.81431 0.73997 0.73010 0.96961 0.75743 0.99215 0.18100 0.06875 0.20217 1.17435 0.81411 0.76081 0.52755 0.98249 0.90939 0.74692 0.12751 -0.09266 0.19945 1.17443 0.81404 0.76970 0.51277 0.93646 0.97596 0.69455 -0.03395 0.11461 0.19328 1.17432 0.81413 0.75835 0.44687 0.88867 0.93656 0.82431 -0.01646 0.10249 0.21187 1.17448 0.81411 0.76853 0.62290 0.96896 0.88968 0.73693 0.17306 0.15451 0.20053 0.51136 0.20084 0.50985 0.19759 0.50740 0.20022 0.50997 0.22755 0.50862 0.21127 0.50866 0.20585 0.51150 0.19618 0.51706 0.22552 0.51083 0.22251 0.51537 0.23614 -0.6094 1.3765 -0.0805 1.5075 -29.2408 -31.9815 -53.7669 -0.5250 0.4447 1.0422 9.0889 6.3482 -15.4372 -0.5250 0.4447 1.0422 -1.5386 1.2759 1.1707 -8.3021 -8.8592 -2.9940 -0.7033 1.4970 -0.8073 4.4142 -652.8682 -441.3007 -70.2721 -8.0793 2.8565 3.0844 -3.2729 -0.0432 0.1865 -199.7834 -173.7933 -103.5625 7.9889 -0.7831 2.6254 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:9,5,8,7,6,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:19NC3C3C3CC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s8;s3;s4;s5;s5;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.396668 0.000000 1.380516 2.421934 0.000000 2.410031 1.419697 2.776530 0.000000 1.496625 2.512117 2.468476 3.796376 0.000000 2.422213 2.836830 1.396299 2.434447 3.771810 0.000000 2.800251 2.462760 2.421730 1.404463 4.296164 1.417089 0.000000 2.474201 1.470781 3.754221 2.541021 2.874744 4.306822 3.825680 0.000000 3.724899 2.505812 4.908354 3.041355 4.192468 5.222317 4.436184 1.363353 0.000000 2.106893 3.381806 1.091582 3.866779 2.594598 2.182140 3.430080 4.580998 5.812763 0.000000 3.394066 2.163137 3.867743 1.091746 4.670646 3.428535 2.170044 2.753836 2.750526 4.957581 0.000000 2.140237 2.774545 3.226081 4.114336 1.100803 4.433375 4.791771 2.754898 3.897799 3.416929 4.864222 0.000000 2.125508 3.402219 2.514980 4.532568 1.098733 3.909274 4.745793 3.952902 5.262265 2.163349 5.503038 1.788190 0.000000 2.144565 2.878374 3.148475 4.189965 1.102181 4.383783 4.807493 2.935582 4.255807 3.277685 4.960294 1.803787 1.789174 0.000000 3.401025 3.928217 2.153305 3.437312 4.621731 1.091912 2.198372 5.397647 6.302042 2.512017 4.351402 5.324240 4.553604 5.243141 0.000000 3.893805 3.451813 3.418113 2.172055 5.389721 2.185002 1.093577 4.710449 5.115029 4.348606 2.506107 5.865171 5.816100 5.880904 2.547134 0.000000 2.700246 2.204619 4.069391 3.478362 2.516710 4.890122 4.650376 1.094544 2.111350 4.700258 3.797116 2.344103 3.605304 2.288395 5.953885 5.607883 0.000000 4.595954 3.491912 5.860231 4.123785 4.797553 6.273559 5.522110 2.135967 1.094246 6.700049 3.781616 4.378971 5.881527 4.716778 7.359712 6.193428 2.429732 0.000000 4.151244 2.812258 5.140207 2.831086 4.895121 5.175390 4.167469 2.169717 1.095821 6.133544 2.233138 4.639013 5.911344 5.094158 6.204203 4.651877 3.113350 1.859184 0.000000 2.5279739 1.5238363 0.9615111 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= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2712 LenP2D= 9982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.73D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 19 MxSgA2= 19. 1 Closed 1 0 1 -364.707007174773 -364.697665202417 0.009341972356 -364.812757069203 -0.115091866786 -364.833278917082 -0.020521847879 -364.838525560100 -0.005246643018 -364.839283742336 -0.000758182236 -364.839326608922 -0.000042866586 -364.839332461859 -0.000005852937 -364.839338505909 -0.000006044050 -364.839338497966 0.000000007943 -364.839338633784 -0.000000135818 -364.839338690733 -0.000000056949 -364.839338693281 -0.000000002548 -364.839338693656 -0.000000000375 -364.839338693682 -0.000000000026 -364.839338693678 0.000000000004 -364.839338694 16 3.636270274588e+02 -1.682329687490e+03 5.301022015956e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19660077. IVT= 56428 IEndB= 56428 NGot= 4160749568 MDV= 4142054576 LenX= 4142054576 LenY= 4142042035 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39760954e-01 5.41551134e-01 -3.16550564e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.005443170 0.029826945 -0.001200671 0.041628054 -0.023414600 0.000222382 -0.032622038 -0.005815375 -0.001271859 -0.012638797 -0.017907741 -0.001427242 0.005696654 0.010906272 -0.001072463 -0.015365007 0.005852394 -0.001055454 -0.001834507 -0.018765980 -0.000282065 0.005818125 0.012725525 0.007491820 0.002000187 -0.005538067 -0.001539136 -0.001837914 0.004614174 -0.000440517 0.006734161 0.000959847 0.001455714 0.005894472 0.002713853 -0.000290946 -0.003223302 0.001011013 0.000007865 0.005337210 0.005348175 0.002623652 -0.004998563 0.002000672 -0.000302003 -0.002252805 -0.004866718 0.000106759 0.001286534 0.007557544 0.001682863 0.005939178 -0.000250483 0.000510654 -0.000118471 -0.006957450 -0.005219352 0.041628054 0.010491522 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -364.848716911704 -364.848731829988 -0.000014918284 -364.848731822773 0.000000007215 -364.848731854261 -0.000000031488 -364.848731863927 -0.000000009666 -364.848731864569 -0.000000000642 -364.848731864627 -0.000000000058 -364.848731864635 -0.000000000008 -364.848731864633 0.000000000002 -364.848731865 9 3.629723417732e+02 -1.666235172054e+03 5.225599853443e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19658868. IVT= 56428 IEndB= 56428 NGot= 4160749568 MDV= 4142054576 LenX= 4142054576 LenY= 4142042035 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.01411 -0.02183 0.03674 -0.07284 -0.39277 0.62162 0.01207 0.54867 -0.14782 0.08283 0.00696 -0.61935 -0.68014 0.40563 0.00107 0.28588 -0.23431 -1.02463 -0.00406 0.32881 0.26835 0.15364 0.00555 0.06699 -0.25018 -0.74990 -0.68094 0.38541 -0.50090 -0.00538 -0.28349 -0.09745 0.50485 -0.60535 0.31361 -0.30312 0.00089 0.45006 0.36891 2.72701 1.36248 -0.45330 -0.22702 -0.17791 -0.39644 1.09036 -1.08217 0.41881 -0.15701 0.36468 -0.63533 0.34894 0.52972 0.16530 -0.74684 0.35061 0.57854 -0.90913 -0.52108 0.02439 -1.66775 -2.53962 1.15925 -0.27666 2.08008 0.75072 -0.68286 -0.03171 -0.02309 0.06542 -0.02771 0.13688 0.01930 0.01542 0.05523 -0.05019 0.00009 -0.00024 -0.00005 -0.00007 -0.00016 -0.00013 -0.00007 -0.00018 -0.00022 0.00184 0.01014 0.02704 0.06322 0.01323 -0.04057 0.04967 -0.10712 -0.08220 -0.01627 -0.05734 0.03625 0.01300 0.12240 0.06812 -0.02457 0.03440 -0.12505 0.01023 -0.18271 -0.01119 0.00859 -0.00005 -0.00295 0.00291 0.00560 0.01377 -0.00814 0.04774 0.00208 0.04901 0.00468 0.00987 -0.00043 -0.09291 -0.02297 0.01226 0.09502 0.02208 0.01666 -0.03192 -0.07743 -0.08197 -0.05469 -0.05183 0.07258 0.01547 -0.04335 -0.06017 -0.04789 0.07301 -0.05117 0.00109 0.02001 0.01609 -0.08090 -0.01553 -0.02294 -0.01116 -0.04080 0.09936 0.04219 -0.10004 0.02057 -0.01268 -0.04705 -0.04229 -0.04502 -0.00508 -0.05926 0.00926 0.07712 0.00072 -0.00722 -0.11079 0.26987 -0.16295 0.00248 -0.16425 0.15199 0.08187 -0.12766 0.24159 -0.10237 0.66346 -0.00485 -0.91235 -0.73428 0.38188 0.29619 0.29618 -0.22286 0.02078 -0.00981 -0.00172 0.00203 -0.00208 0.00157 -0.00259 -0.00316 -0.00564 -0.00098 0.00252 -0.00004 0.00061 0.00048 0.00109 0.00023 -0.00088 0.00072 0.00425 -0.00635 0.00250 0.01036 -0.00227 -0.01098 0.02549 -0.05230 -0.03784 0.00179 -0.01927 0.01667 -0.00401 0.04247 0.04056 -0.00648 0.02199 -0.06964 0.02222 -0.14315 -0.01353 0.00135 0.00611 -0.00435 -0.01525 0.02604 -0.02388 -0.05476 0.25183 -0.15785 0.48848 -0.09038 0.20843 -0.11004 -0.61580 -0.26226 0.11710 0.49998 0.40169 0.13509 -0.10893 -1.00166 -1.09359 -0.73712 -0.64674 0.44093 -0.22324 -0.44012 -0.49756 -0.16568 0.96513 -0.22520 -0.12259 0.44090 0.21622 -0.54907 -0.00899 -0.45377 0.10854 -0.47158 0.67864 0.39626 -0.54589 -0.03866 -2.38841 -1.55308 0.29653 0.10799 0.00531 0.15819 -0.75755 1.26238 -0.12941 -0.07278 0.34895 -0.92146 0.70364 0.07985 -0.01196 -0.11992 -0.15129 0.38413 -0.49652 0.07755 -1.27776 0.23111 2.68914 1.21736 -0.68157 -1.76143 -1.07001 1.12722 -0.07787 0.03496 -0.03866 0.00357 -0.05826 -0.01471 0.07360 0.02134 0.05916 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 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 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 1.15928 0.83094 0.84085 0.70979 1.00463 0.99933 1.05271 0.06430 0.09080 0.38109 1.17446 0.81399 0.77669 0.34628 0.91311 0.86809 0.76425 -0.09582 -0.11060 0.17936 1.17443 0.81412 0.77525 0.46590 0.82147 0.99644 0.75706 0.06394 0.11098 0.18723 1.17436 0.81404 0.75877 0.54906 0.94125 0.93136 0.74891 0.04058 0.09173 0.20436 1.17424 0.81433 0.73917 0.73640 0.96645 0.74175 0.98604 0.19093 0.07030 0.20183 1.17439 0.81415 0.76089 0.53814 0.97465 0.89961 0.74336 0.12338 -0.09101 0.20548 1.17447 0.81408 0.76927 0.53169 0.92505 0.96816 0.69044 -0.03218 0.10892 0.19594 1.17436 0.81416 0.75870 0.46868 0.87816 0.94746 0.80276 -0.02398 0.08203 0.23048 1.17451 0.81413 0.76790 0.64217 0.96609 0.91246 0.69831 0.17001 0.14309 0.20148 0.50815 0.21104 0.50848 0.21865 0.50469 0.20570 0.50814 0.23232 0.50469 0.21328 0.50512 0.21393 0.50715 0.20446 0.51264 0.22686 0.50662 0.23018 0.51045 0.24937 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C C H H H H H H H H H H -0.133717 0.370180 -0.166823 -0.254424 -0.621441 -0.143030 -0.145844 -0.132830 -0.490158 0.280810 0.272864 0.289613 0.259543 0.282030 0.280947 0.288394 0.260505 0.263199 0.240181 1.00000 -1.52697385e-01 5.18754357e-01 -3.38734771e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3881 1.3185 -0.0861 1.3772 -27.6952 -30.9975 -54.7767 -0.5526 0.3729 1.1545 10.1279 6.8256 -16.9535 -0.5526 0.3729 1.1545 0.2593 2.9691 1.7238 -6.7440 -9.7835 -2.0964 -1.2606 1.8195 -0.5489 3.4279 -664.6441 -459.3054 -67.9096 -11.4775 0.7619 6.2318 -3.0142 -2.1762 -3.5090 -202.7349 -182.6871 -109.1908 6.5278 -1.1509 3.8211 0 -364.8487319 2.228E-9 3.82E-5 7.5298467,5.0746858,-12.6045325,-0.4108693,0.2772616,0.858374 C01 [X(C8H10N1)] -0.2357465 0.4065147 -0.0194299 @ -0.000005169 0.000070037 0.000011658 0.000082231 -0.000130357 0.000020998 -0.000067087 -0.000066379 -0.000032725 -0.000148348 0.000001526 -0.000008897 -0.000016228 0.000027698 -0.000017587 0.000055727 0.000008035 0.000005068 0.000068213 0.000034731 -0.000001849 0.000004090 0.000066893 -0.000006703 -0.000007222 0.000013475 -0.000035452 0.000023504 0.000006370 0.000008697 0.000028216 0.000019330 0.000015779 -0.000001271 -0.000010812 0.000004211 0.000010636 -0.000012608 0.000029088 0.000003587 -0.000008472 -0.000007188 0.000003487 0.000001218 -0.000002909 -0.000001044 0.000011140 -0.000001458 -0.000021782 -0.000024232 0.000001534 -0.000004311 -0.000018800 0.000005174 -0.000007227 0.000011205 0.000012561 110.09230000000001 AuxInfo=1/0/N:9,5,8,7,6,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:19NC3C3C3CC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s8;s3;s4;s5;s5;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000083625 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H10N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 110.09230000000001 1 1 AuxInfo=1/0/N:9,5,8,7,6,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:19NC3C3C3CC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s8;s3;s4;s5;s5;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4580.inp" -scrdir="/scratch/" chk=000083625-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000083625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 12 12 12 12 12 12 12 12 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 2 0 0 0 0 0 0 0 0 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 (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| 0.000131 0.000036 0.003846 0.001272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.743038e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 415.8541085587 110 256 110 32 32 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 19 19 19 1.00e+00 60 F 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:9,5,8,7,6,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:19NC3C3C3CC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s8;s3;s4;s5;s5;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.396668 0.000000 1.380517 2.421934 0.000000 2.410030 1.419697 2.776530 0.000000 1.496625 2.512118 2.468476 3.796376 0.000000 2.422213 2.836831 1.396299 2.434447 3.771810 0.000000 2.800251 2.462760 2.421730 1.404462 4.296164 1.417089 0.000000 2.474201 1.470781 3.754221 2.541022 2.874745 4.306823 3.825680 0.000000 3.724899 2.505812 4.908354 3.041355 4.192469 5.222318 4.436184 1.363353 0.000000 2.106893 3.381807 1.091582 3.866779 2.594598 2.182140 3.430080 4.580999 5.812763 0.000000 3.394066 2.163137 3.867743 1.091746 4.670647 3.428536 2.170044 2.753836 2.750526 4.957581 0.000000 2.140237 2.774544 3.226081 4.114336 1.100804 4.433375 4.791770 2.754898 3.897799 3.416929 4.864222 0.000000 2.125508 3.402219 2.514980 4.532568 1.098733 3.909274 4.745792 3.952903 5.262265 2.163349 5.503038 1.788190 0.000000 2.144565 2.878374 3.148475 4.189965 1.102181 4.383783 4.807493 2.935582 4.255807 3.277686 4.960294 1.803787 1.789174 0.000000 3.401025 3.928217 2.153305 3.437312 4.621731 1.091912 2.198373 5.397648 6.302042 2.512018 4.351402 5.324240 4.553604 5.243142 0.000000 3.893805 3.451814 3.418113 2.172056 5.389721 2.185003 1.093577 4.710450 5.115029 4.348606 2.506107 5.865171 5.816100 5.880905 2.547134 0.000000 2.700245 2.204619 4.069391 3.478362 2.516710 4.890123 4.650375 1.094544 2.111351 4.700258 3.797116 2.344103 3.605304 2.288394 5.953885 5.607883 0.000000 4.595953 3.491912 5.860230 4.123785 4.797553 6.273559 5.522109 2.135966 1.094246 6.700049 3.781615 4.378971 5.881527 4.716778 7.359712 6.193427 2.429733 0.000000 4.151243 2.812258 5.140207 2.831086 4.895121 5.175390 4.167468 2.169716 1.095820 6.133544 2.233138 4.639012 5.911343 5.094157 6.204203 4.651877 3.113351 1.859183 0.000000 C8H10N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:9,5,8,7,6,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:19NC3C3C3CC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s8;s3;s4;s5;s5;s5;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 2.5279739 1.5238362 0.9615111 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= 2775 NPrTT= 14080 LenC2= 2712 LenP2D= 9982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.73D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 19 MxSgA2= 19. 1 Closed 1 0 1 -364.715991557104 -364.684990419825 0.031001137279 -364.824241643524 -0.139251223699 -364.842806936059 -0.018565292534 -364.847352006709 -0.004545070651 -364.848595394890 -0.001243388180 -364.848666682341 -0.000071287452 -364.848672302557 -0.000005620215 -364.848728958866 -0.000056656310 -364.848728843390 0.000000115476 -364.848729081485 -0.000000238096 -364.848729106906 -0.000000025420 -364.848729113949 -0.000000007043 -364.848729114343 -0.000000000394 -364.848729114380 -0.000000000037 -364.848729114386 -0.000000000006 -364.848729114 16 3.629723478196e+02 -1.666235158123e+03 5.225599726302e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19658832. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19656299. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.16D-15 1.67D-09 XBig12= 4.22D+02 1.78D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.16D-15 1.67D-09 XBig12= 5.08D+01 1.49D+00. 57 vectors produced by pass 2 Test12= 4.16D-15 1.67D-09 XBig12= 3.94D-01 7.89D-02. 57 vectors produced by pass 3 Test12= 4.16D-15 1.67D-09 XBig12= 5.61D-05 1.31D-03. 29 vectors produced by pass 4 Test12= 4.16D-15 1.67D-09 XBig12= 4.09D-09 6.56D-06. 3 vectors produced by pass 5 Test12= 4.16D-15 1.67D-09 XBig12= 1.11D-13 4.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 260 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.547 -4.830 96.584 -0.628 2.244 40.532 287.851 -22.774 191.464 -3.012 5.943 60.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT455.700S 2017-06-15T05:12:51.000+02:00 -14.27206 -10.15377 -10.13890 -10.10520 -10.10245 -10.09738 -10.09632 -10.08194 -10.07100 -1.10483 -0.93657 -0.91939 -0.85094 -0.83560 -0.78208 -0.74985 -0.69404 -0.65349 -0.64152 -0.60549 -0.60202 -0.58626 -0.58343 -0.54737 -0.53389 -0.52160 -0.51663 -0.50624 -0.47992 -0.45452 -0.44535 -0.39082 -0.27104 -0.24350 -0.17116 -0.10285 -0.09383 -0.06939 -0.05785 -0.04873 -0.03442 -0.02843 -0.01322 -0.01007 0.00407 0.00947 0.02773 0.05375 0.05760 0.06642 0.07341 0.08007 0.10337 0.11160 0.11851 0.13001 0.14370 0.14797 0.16771 0.18558 0.19254 0.19368 0.20486 0.20907 0.21767 0.22137 0.23273 0.26148 0.26792 0.27943 0.29806 0.31812 0.34882 0.37457 0.38810 0.42681 0.43286 0.44689 0.46943 0.52438 0.52840 0.68474 0.71668 0.71769 0.74328 0.76687 0.77521 0.80233 0.82846 0.84554 0.90386 0.91685 0.94361 0.99437 1.00074 1.05206 1.06549 1.12328 1.20923 1.24515 1.31945 22.10963 22.27637 22.33721 22.37138 22.40015 22.45121 22.52184 22.55541 31.28828 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C C H H H H H H H H H H -0.133707 0.370132 -0.166856 -0.254344 -0.621418 -0.143017 -0.145862 -0.132864 -0.490130 0.280806 0.272858 0.289610 0.259539 0.282023 0.280946 0.288393 0.260515 0.263197 0.240180 1.00000 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 -0.133707 0.370132 0.113949 0.018514 0.209754 0.137930 0.142530 0.127651 0.013246 1.00000 -2.45551702e-01 4.00249737e-01 -2.69706177e-02 1.34546701e+02 -4.82966464e+00 9.65839721e+01 -6.27987567e-01 2.24362486e+00 4.05315480e+01 -4.8807 -0.0006 -0.0005 -0.0004 7.5400 11.9441 71.8239 132.4790 203.3711 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.8154 132.4677 203.3709 230.3361 266.3485 373.1905 422.9450 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