Gaussian 09 GINC-KIMIK2150 CBGUSER 000007529 EM64L-G09RevD.01 14-Apr-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 108.0963 0 1 AuxInfo=1/0/N:9,7,8,6,4,5,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s8;s3;s4;s5;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28375.inp" -scrdir="/scratch/" chk=000007529.chk nprocshared=12 mem=21GB #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 000007529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 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 2 3 4 4 5 5 6 7 7 7 8 8 9 9 3 4 7 3 5 8 10 6 11 6 12 13 14 15 16 9 17 18 19 1.3948 1.3948 1.4914 1.3948 1.3948 1.4547 1.0881 1.3949 1.0868 1.3948 1.0871 1.0861 1.0953 1.0945 1.0954 1.3488 1.088 1.0853 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 3 3 5 1 1 2 1 1 6 2 2 6 4 4 5 1 1 1 14 14 15 2 2 9 8 8 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 4 7 7 5 8 8 2 10 10 6 11 11 6 12 12 5 13 13 14 15 16 15 16 16 9 17 17 18 19 19 120.001 120.032 119.967 120.0058 120.0332 119.961 119.9973 119.6888 120.3137 119.9995 120.7124 119.2881 119.9969 121.8895 118.1079 119.9995 119.9767 120.0236 111.2486 110.0717 111.065 108.6241 106.9768 108.7525 126.3359 116.0025 117.6407 119.8307 122.7548 117.4094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 3 3 7 7 3 3 3 4 4 4 5 5 8 8 3 3 8 8 3 3 5 5 1 1 11 11 2 2 12 12 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 2 2 2 2 4 4 4 4 5 5 5 5 8 8 8 8 3 3 3 3 4 4 4 4 7 7 7 7 7 7 3 3 3 3 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 9 9 9 9 2 10 2 10 6 11 6 11 14 15 16 14 15 16 1 10 1 10 6 12 6 12 9 17 9 17 5 13 5 13 4 13 4 13 18 19 18 19 0.0001 -179.8103 179.9819 0.1715 0.0049 179.9217 -179.9769 -0.0601 152.0486 -87.4943 33.004 -27.9696 92.4874 -147.0142 -0.0004 179.8088 179.984 -0.2069 -0.0044 179.1134 -179.9887 -0.8709 148.9412 -29.3443 -31.0745 150.64 -0.0097 -179.8319 -179.9276 0.2502 0.0094 179.8316 -179.1414 0.6808 -179.1972 -0.0396 -0.9367 178.2209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2697 LenP2D= 9886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 8.56D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00873 0.01634 0.01904 0.02016 0.02151 0.02153 0.02155 0.02157 0.02157 0.02169 0.02251 0.02734 0.03159 0.07097 0.07285 0.14792 0.15933 0.15993 0.16000 0.16000 0.16000 0.16001 0.16045 0.16181 0.16404 0.21697 0.22670 0.23416 0.24209 0.25043 0.26654 0.33983 0.34197 0.34222 0.34453 0.35030 0.35125 0.35193 0.35265 0.35335 0.35389 0.36252 0.39082 0.41890 0.42756 0.46019 0.46454 0.46800 0.49125 0.56398 RFO step: Lambda=-2.62169607D-08. 1 2 0.00049524 0.00000019 0.00000015 0.00000006 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 2.67655 2.67900 2.87167 2.68760 2.69026 2.79589 2.07634 2.67502 2.07271 2.66074 2.07020 2.07137 2.08655 2.09285 2.08702 2.57355 2.07979 2.06893 2.07158 2.06322 2.10906 2.11076 2.06389 2.06952 2.14977 2.13309 2.07833 2.07177 2.10302 2.08736 2.09280 2.09824 2.09645 2.08850 2.10490 2.08756 2.09071 1.94537 1.93781 1.94710 1.87252 1.88547 1.87211 2.22521 2.00347 2.05450 2.11196 2.14110 2.03012 -0.00613 3.13502 3.11750 -0.02454 0.00589 -3.13438 -3.11772 0.02520 2.67478 -1.52182 0.56539 -0.48528 1.60131 -2.59467 0.00294 -3.13821 -3.14152 0.00051 0.00055 3.13879 -3.13803 0.00021 -3.13682 0.00537 0.00175 -3.13924 -0.00261 -3.13986 3.13765 0.00040 -0.00069 3.13655 -3.13895 -0.00170 -3.14087 0.00099 0.00011 -3.14122 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00003 0.00000 -0.00002 0.00002 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 0.00000 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 0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00005 0.00016 -0.00021 -0.00005 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00005 0.00001 -0.00018 0.00014 0.00004 -0.00001 -0.00006 0.00007 -0.00006 0.00002 -0.00003 0.00006 0.00004 0.00007 0.00001 0.00003 -0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00005 0.00005 -0.00003 -0.00003 -0.00011 -0.00002 -0.00004 0.00006 0.00004 -0.00103 -0.00094 -0.00111 -0.00102 -0.00002 0.00003 -0.00004 0.00000 0.00000 -0.00004 0.00002 -0.00002 0.00002 -0.00004 -0.00007 -0.00013 0.00002 -0.00001 0.00004 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00008 0.00006 -0.00003 -0.00004 0.00007 0.00001 0.00003 -0.00005 0.00000 -0.00005 0.00000 0.00000 0.00006 0.00000 -0.00005 -0.00002 0.00007 -0.00004 -0.00004 0.00008 0.00007 -0.00004 -0.00004 -0.00015 -0.00001 -0.00005 0.00010 0.00007 0.00048 0.00044 0.00040 0.00036 0.00033 0.00029 -0.00013 -0.00002 0.00000 0.00011 0.00013 0.00013 -0.00001 0.00000 0.00021 0.00016 0.00035 0.00030 0.00001 -0.00009 0.00004 -0.00006 -0.00007 0.00003 -0.00007 0.00003 0.00005 -0.00007 0.00010 -0.00002 0.00002 0.00000 0.00006 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00007 0.00015 -0.00022 -0.00005 0.00000 0.00005 0.00002 -0.00007 0.00005 -0.00003 -0.00006 0.00010 -0.00002 0.00006 -0.00004 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00022 0.00011 0.00011 -0.00005 -0.00010 0.00015 0.00001 -0.00002 -0.00006 -0.00009 0.00003 0.00002 0.00011 0.00010 0.00043 0.00043 0.00042 0.00036 0.00035 0.00034 -0.00008 -0.00005 -0.00003 0.00000 0.00011 0.00009 0.00005 0.00004 -0.00082 -0.00078 -0.00077 -0.00072 -0.00001 -0.00006 0.00000 -0.00005 -0.00006 -0.00001 -0.00005 0.00000 0.00007 -0.00011 0.00003 -0.00015 2.67658 2.67899 2.87173 2.68757 2.69025 2.79592 2.07633 2.67503 2.07271 2.66077 2.07021 2.07136 2.08655 2.09284 2.08701 2.57354 2.07979 2.06893 2.07157 2.06323 2.10907 2.11075 2.06396 2.06967 2.14955 2.13304 2.07833 2.07182 2.10304 2.08729 2.09285 2.09820 2.09638 2.08859 2.10488 2.08762 2.09067 1.94538 1.93778 1.94709 1.87253 1.88548 1.87212 2.22499 2.00359 2.05461 2.11192 2.14100 2.03027 -0.00612 3.13500 3.11743 -0.02463 0.00592 -3.13435 -3.11761 0.02530 2.67521 -1.52140 0.56581 -0.48492 1.60166 -2.59432 0.00286 -3.13826 -3.14155 0.00052 0.00066 3.13888 -3.13798 0.00025 -3.13764 0.00459 0.00099 -3.13997 -0.00262 -3.13992 3.13765 0.00035 -0.00076 3.13654 -3.13900 -0.00170 -3.14080 0.00088 0.00014 -3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.002420 0.000495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.331391e-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 1 1 1 2 2 2 3 4 4 5 5 6 7 7 7 8 8 9 9 3 4 7 3 5 8 10 6 11 6 12 13 14 15 16 9 17 18 19 1.4164 1.4177 1.5196 1.4222 1.4236 1.4795 1.0988 1.4156 1.0968 1.408 1.0955 1.0961 1.1042 1.1075 1.1044 1.3619 1.1006 1.0948 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 3 3 5 1 1 2 1 1 6 2 2 6 4 4 5 1 1 1 14 14 15 2 2 9 8 8 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 4 7 7 5 8 8 2 10 10 6 11 11 6 12 12 5 13 13 14 15 16 15 16 16 9 17 17 18 19 19 118.2137 120.8403 120.9378 118.2523 118.5746 123.1728 122.2168 119.0795 118.7036 120.4943 119.5968 119.9088 120.2201 120.1177 119.662 120.6019 119.6086 119.7891 111.4617 111.0284 111.5603 107.2874 108.0297 107.2637 127.4954 114.7904 117.7142 121.0066 122.6761 116.3172 -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 = -0.0001|-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 4 4 7 7 3 3 7 7 3 3 3 4 4 4 5 5 8 8 3 3 8 8 3 3 5 5 1 1 11 11 2 2 12 12 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 2 2 2 2 4 4 4 4 5 5 5 5 8 8 8 3 3 3 3 4 4 4 4 7 7 7 7 7 7 3 3 3 3 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 9 9 9 2 10 2 10 6 11 6 11 14 15 16 14 15 16 1 10 1 10 6 12 6 12 9 17 9 17 5 13 5 13 4 13 4 13 18 19 18 -0.351 179.6235 178.6194 -1.4061 0.3373 -179.5865 -178.6321 1.4441 153.2535 -87.1939 32.3944 -27.8042 91.7483 -148.6634 0.1684 -179.8062 -179.9959 0.0294 0.0315 179.8395 -179.796 0.0119 -179.7266 0.3075 0.1005 -179.8655 -0.1496 -179.9008 179.774 0.0228 -0.0396 179.7112 -179.8484 -0.0977 -179.9588 0.0565 0.0063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 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0.05779 -0.02761 -0.02325 -0.07551 0.04553 0.12050 0.04703 0.00367 -0.04620 -0.02324 0.01766 -0.01583 -0.06334 0.01439 0.08398 0.24371 0.10107 -0.13965 0.05838 -0.02484 0.15589 0.12325 0.03665 -0.12747 0.11618 0.37345 0.13592 -1.29831 0.33403 0.09227 -0.12978 0.54836 0.04122 0.02218 0.01190 0.00036 -0.00075 0.00126 0.00124 0.00457 -0.00491 0.00500 0.00026 0.00281 -0.00094 0.00048 0.00062 0.00040 0.00120 0.00080 0.00017 -0.00342 0.00609 -0.00395 0.01448 -0.00667 0.03714 -0.01434 -0.06278 0.02773 0.01154 -0.04981 -0.02488 0.01809 0.03167 0.02482 -0.04391 0.10723 -0.06256 -0.00788 -0.09026 0.00999 -0.00277 0.00306 -0.02684 0.03118 0.01689 -0.12394 -0.14602 0.25223 -0.64950 -0.05869 -0.07529 0.16568 -0.14042 0.21280 -0.02039 0.10617 1.35504 0.25321 -0.67998 1.16610 -0.33375 -0.26738 -0.53172 -0.65433 -0.05078 0.25575 -0.52475 0.76794 -0.54106 1.14996 0.47115 0.45426 -0.24897 -0.46602 -0.20181 0.76925 -0.31930 0.31976 0.14834 0.53596 -0.13356 -0.19831 -0.37109 2.17070 -1.47872 -1.28248 0.55683 0.20288 -0.26773 0.41184 -0.52059 0.19278 0.62459 -0.92440 -0.44816 0.11295 -0.09236 0.07220 -0.54351 0.07056 0.11912 0.27612 -0.13380 -0.61904 -0.64543 2.88343 -0.67835 0.16374 0.48874 -2.65411 -0.38304 -0.09082 -0.00506 -0.03346 -0.06497 -0.01055 -0.00836 -0.04858 0.07932 -0.03473 1 C 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 C 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 1.17437 0.81400 0.76094 0.34101 0.92078 0.92512 0.75617 -0.16380 -0.19941 0.20430 1.17433 0.81392 0.76344 0.36490 0.92771 0.93191 0.77189 -0.14060 -0.26923 0.19903 1.17432 0.81393 0.74884 0.56138 0.92574 0.93828 0.78084 0.12575 0.25399 0.24766 1.17435 0.81404 0.75257 0.52993 0.93870 0.92354 0.77370 0.19867 0.06966 0.24562 1.17434 0.81401 0.75166 0.54089 0.93874 0.92677 0.77234 0.17030 0.08717 0.24378 1.17438 0.81409 0.75695 0.50001 0.92642 0.94558 0.75197 -0.04802 0.15819 0.24367 1.17415 0.81429 0.72571 0.71653 0.90302 0.92158 0.93134 0.17986 0.21426 0.23219 1.17441 0.81403 0.76263 0.46566 0.92186 0.90089 0.79385 0.00957 0.15678 0.20885 1.17441 0.81423 0.75524 0.58101 0.93326 0.89468 0.79789 0.15547 0.22322 0.25302 0.52006 0.23329 0.52076 0.24000 0.51999 0.23375 0.52132 0.24950 0.51407 0.26158 0.51198 0.25051 0.51399 0.26164 0.52136 0.26118 0.51749 0.26605 0.51832 0.25375 -0.5818 -0.2360 -0.0401 0.6291 -48.4417 -48.2154 -58.0593 0.1846 0.1854 -1.4760 3.1304 3.3567 -6.4872 0.1846 0.1854 -1.4760 1.1041 8.8005 0.2979 1.1183 1.8686 -2.2104 -1.5858 -0.5011 2.3537 -3.7861 -1224.0527 -421.5317 -82.0592 -34.0389 -9.3515 -16.9140 -3.8755 4.8080 2.9770 -278.3531 -243.6314 -95.7655 -9.0491 4.2979 1.9884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:9,7,8,6,4,5,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s8;s3;s4;s5;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.485287 0.000000 1.416371 1.422218 0.000000 1.417665 2.845188 2.431960 0.000000 2.851747 1.423625 2.442585 2.452661 0.000000 2.459732 2.454988 2.805752 1.415559 1.408003 0.000000 1.519621 3.874660 2.553848 2.556192 4.371172 3.856918 0.000000 3.815908 1.479520 2.494910 4.323611 2.553558 3.831671 5.045079 0.000000 5.023299 2.548839 3.789330 5.291912 3.089441 4.493735 6.340117 1.361863 0.000000 2.173960 2.175085 1.098753 3.427732 3.435524 3.904491 2.751211 2.678688 4.040135 0.000000 2.179163 3.941987 3.429209 1.096829 3.443161 2.180639 2.762994 5.420400 6.371961 4.337771 0.000000 3.947184 2.189056 3.441789 3.441429 1.095504 2.170089 5.466605 2.798019 2.814562 4.348198 4.341332 0.000000 3.448548 3.447138 3.901856 2.176814 2.171969 1.096122 4.731432 4.721408 5.176304 5.000595 2.504025 2.494712 0.000000 2.180877 4.638634 3.433321 2.712830 4.892123 4.110003 1.104157 5.908998 7.155982 3.756708 2.502990 5.966240 4.808283 0.000000 2.177977 4.355207 3.067653 3.102327 4.867484 4.362351 1.107491 5.460444 6.749852 3.157919 3.225792 5.941310 5.200109 1.781143 0.000000 2.182296 4.131862 2.730434 3.422339 4.890048 4.605977 1.104402 5.077015 6.419263 2.525989 3.744905 5.967937 5.552811 1.787098 1.781069 0.000000 4.049042 2.183064 2.633129 4.860453 3.492504 4.638049 5.022650 1.100579 2.111883 2.342819 5.936014 3.873881 5.613469 5.976320 5.385555 4.845109 0.000000 5.950727 3.528494 4.635044 6.333070 4.181856 5.583745 7.179935 2.142305 1.094829 4.682561 7.421525 3.877618 6.268700 8.046846 7.558160 7.148120 2.437952 0.000000 5.305787 2.865313 4.259404 5.280363 2.867249 4.239570 6.736880 2.160653 1.096233 4.738607 6.305068 2.223975 4.715081 7.452940 7.168244 6.958043 3.110906 1.861334 0.000000 3.4324571 1.0983565 0.8365060 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= 109 109 109 110 110 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 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= 2686 LenP2D= 9835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 8.68D-04 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -348.264888010178 -348.338038211246 -0.073150201069 -348.443925087487 -0.105886876240 -348.443797922379 0.000127165108 -348.444384300014 -0.000586377635 -348.444430867872 -0.000046567858 -348.444437061410 -0.000006193538 -348.444531844206 -0.000094782797 -348.444531863223 -0.000000019016 -348.444531953518 -0.000000090296 -348.444532003086 -0.000000049568 -348.444532004857 -0.000000001771 -348.444532004978 -0.000000000121 -348.444532004992 -0.000000000013 -348.444532004995 -0.000000000003 -348.444532005 15 3.470967320359e+02 -1.602984645974e+03 5.101389877721e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19658044. IVT= 56868 IEndB= 56868 NGot= 2818572288 MDV= 2799876856 LenX= 2799876856 LenY= 2799864315 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. -2.28912700e-01 -9.28332685e-02 -1.57820010e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.009976878 -0.007888831 0.001253136 0.015556496 -0.002883165 0.000214982 -0.003010690 -0.004297733 0.002728725 -0.005297175 0.009949991 -0.001014900 -0.001181020 0.019217304 -0.001698157 0.001069841 0.009383733 -0.001709879 -0.007010694 -0.004604764 0.003156362 0.004889679 -0.008318385 0.000890404 0.006933588 -0.000406020 0.001077078 0.001373394 -0.005831309 0.000689851 -0.006906624 0.000746414 0.000272202 0.006884413 -0.000183682 0.001578299 -0.000575446 0.006783022 0.000286022 -0.005773621 0.002406145 -0.000170479 -0.004483862 -0.004101677 -0.006284611 0.000059382 -0.006546142 0.000694924 -0.000073284 -0.008535284 0.002506347 0.007193836 -0.001595790 -0.000053891 0.000328664 0.006706172 -0.004416415 0.019217304 0.005625881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -348.451716922913 -348.451801380606 -0.000084457693 -348.451801569738 -0.000000189132 -348.451899867286 -0.000098297548 -348.451899696977 0.000000170309 -348.451900043459 -0.000000346483 -348.451900071220 -0.000000027760 -348.451900078310 -0.000000007091 -348.451900078698 -0.000000000387 -348.451900078742 -0.000000000045 -348.451900078750 -0.000000000007 -348.451900079 11 3.465197764240e+02 -1.589313845246e+03 5.036288928877e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19656602. IVT= 56868 IEndB= 56868 NGot= 2818572288 MDV= 2799876856 LenX= 2799876856 LenY= 2799864315 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. (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 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 -9.914703 -9.914260 -9.907591 -9.904414 -9.901338 -9.901277 -9.900474 -9.894175 -9.891960 -0.779091 -0.717555 -0.689831 -0.655453 -0.616870 -0.556844 -0.537644 -0.487157 -0.453069 -0.425416 -0.404285 -0.381196 -0.372333 -0.369159 -0.361181 -0.337633 -0.321706 -0.320188 -0.298510 -0.291680 -0.261891 -0.217630 -0.197384 -0.064765 -0.033666 0.015902 0.094229 0.097974 0.105192 0.108727 0.119584 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0.02085 -0.01677 -0.00589 -0.03274 -0.01180 0.01077 0.03408 0.11274 -0.02251 -0.03219 0.02615 0.08211 0.13293 -0.00958 0.00641 0.01999 0.05805 0.10453 0.03009 0.01532 0.03911 -0.01026 0.00099 0.00788 -0.01248 -0.00283 0.01980 -0.02056 0.02983 -0.01111 -0.03053 0.09292 0.03546 -0.03520 0.08458 0.03889 0.01779 -0.00965 -0.02467 0.04695 0.00575 -0.09372 0.08537 0.06487 0.30703 0.10467 -0.14637 -0.01901 0.15048 -0.19284 0.08437 -0.08608 0.04918 0.11653 0.34479 0.73229 0.75812 -0.31517 -0.36947 -0.85369 -0.10133 -0.16074 0.02043 0.00756 -0.00032 -0.00481 0.00027 0.00017 -0.00217 -0.00139 0.00658 0.00060 0.00261 -0.00109 0.00062 0.00024 0.00075 0.00041 0.00071 0.00016 -0.00444 0.00904 -0.00522 0.01491 -0.00142 0.03972 -0.01420 -0.06220 0.03850 -0.00694 -0.05116 -0.05035 -0.00528 0.02458 0.02055 -0.04197 -0.01177 0.13513 0.05485 0.07509 -0.00060 -0.00007 0.00064 -0.00058 -0.00288 -0.00086 0.12046 -0.46857 -0.64103 -0.12213 0.08355 -0.01961 0.10620 -0.24957 -0.25520 -0.04596 0.48167 0.89708 -0.61409 -0.25619 0.27109 0.76905 1.30328 0.16798 -0.00592 0.12741 0.67452 1.32674 0.14433 0.08493 0.84508 -0.22897 0.26165 0.59809 0.66741 -0.03790 -0.65120 -0.02355 0.19770 0.11589 -0.47071 0.06810 0.02930 -0.54898 1.98560 -1.45036 -0.64052 0.69081 -0.07968 -0.54090 0.43297 -0.61894 0.18075 0.70172 -0.94244 -0.32622 -0.11105 0.02978 -0.21141 0.57609 -0.28376 0.25933 -0.06033 -0.32615 -0.48991 -1.77613 -1.55200 0.98847 0.20493 2.65759 1.20250 0.57276 -0.08086 0.01327 -0.01505 -0.04393 0.00339 0.00321 0.04859 0.07947 -0.05151 1 C 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 C 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 1.17443 0.81404 0.75821 0.38603 0.90788 0.91165 0.75076 -0.15696 -0.19201 0.20553 1.17440 0.81396 0.76074 0.40649 0.91179 0.91730 0.76512 -0.12164 -0.30996 0.20576 1.17438 0.81395 0.74912 0.58363 0.91755 0.92734 0.76822 0.12252 0.23225 0.26116 1.17440 0.81408 0.75243 0.55057 0.93056 0.91239 0.76508 0.18718 0.06328 0.25237 1.17437 0.81404 0.75009 0.56393 0.93204 0.91722 0.76547 0.14475 0.08772 0.24545 1.17442 0.81413 0.75598 0.51536 0.91552 0.93789 0.75131 -0.04467 0.14943 0.24859 1.17420 0.81433 0.72368 0.73072 0.89281 0.91307 0.92460 0.18327 0.21718 0.23318 1.17445 0.81407 0.76252 0.47416 0.91881 0.92955 0.74500 -0.00872 0.13497 0.25229 1.17442 0.81425 0.75125 0.60334 0.93476 0.93252 0.74499 0.14768 0.19219 0.28091 0.51596 0.25609 0.51614 0.25252 0.51695 0.25849 0.51637 0.26091 0.51021 0.26572 0.50694 0.25713 0.51004 0.26477 0.51678 0.27117 0.51290 0.27316 0.51449 0.27382 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C C C H H H H H H H H H H 0.440442 0.476040 -0.550128 -0.402331 -0.395084 -0.217954 -0.807043 -0.197098 -0.576298 0.227957 0.231335 0.224566 0.222717 0.224077 0.235930 0.225196 0.212047 0.213938 0.211691 0.00000 -2.51560095e-01 -9.46107161e-02 -1.90030464e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6394 -0.2405 -0.0483 0.6848 -47.6861 -47.4839 -59.5162 0.5942 0.0695 -0.5081 3.8760 4.0782 -7.9542 0.5942 0.0695 -0.5081 1.0662 6.8985 4.8085 2.4329 2.2332 1.2649 -4.2638 -0.4912 1.5567 -0.8715 -1267.6174 -434.7901 -75.1184 -27.8936 1.3527 -20.5798 3.5318 6.0974 11.5570 -284.1848 -263.1668 -99.5225 3.1088 1.3953 1.5931 0 -348.4519001 6.822E-9 1.093E-5 2.8816779,3.0320477,-5.9137256,0.4417898,0.0516937,-0.3777905 C01 [X(C9H10)] -0.2515601 -0.0946107 -0.019003 @ 0.000001235 0.000017497 0.000003566 -0.000030737 -0.000004539 0.000006170 0.000016394 -0.000004362 -0.000012736 0.000009615 0.000006765 -0.000000177 0.000026252 0.000009383 -0.000002247 -0.000016551 -0.000002525 0.000002008 -0.000022792 -0.000009954 0.000001838 0.000023964 -0.000015569 0.000001879 -0.000001029 0.000024458 0.000005643 -0.000006218 0.000001728 0.000004146 -0.000002605 -0.000003603 -0.000001851 0.000019168 -0.000011159 -0.000006921 0.000011302 -0.000000537 -0.000006999 -0.000000979 0.000007688 -0.000004802 0.000003721 0.000002136 0.000003078 -0.000002760 0.000006676 0.000003744 -0.000005186 -0.000004752 0.000006162 -0.000005397 -0.000018694 0.000000303 -0.000017396 -0.000000636 -0.000002803 108.0963 AuxInfo=1/0/N:9,7,8,6,4,5,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s8;s3;s4;s5;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000007529 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:9,7,8,6,4,5,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s8;s3;s4;s5;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24488.inp" -scrdir="/scratch/" chk=000007529-Freq.chk nprocshared=8 mem=21GB #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 000007529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 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| 0.000098 0.000028 0.043437 0.012305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.140603e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 390.7132707975 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 0 108.0963 AuxInfo=1/0/N:9,7,8,6,4,5,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s8;s3;s4;s5;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.485287 0.000000 1.416371 1.422218 0.000000 1.417665 2.845188 2.431960 0.000000 2.851747 1.423625 2.442585 2.452661 0.000000 2.459732 2.454989 2.805752 1.415559 1.408003 0.000000 1.519620 3.874660 2.553849 2.556193 4.371172 3.856918 0.000000 3.815908 1.479520 2.494909 4.323611 2.553558 3.831672 5.045079 0.000000 5.023299 2.548840 3.789331 5.291913 3.089441 4.493736 6.340117 1.361864 0.000000 2.173960 2.175084 1.098753 3.427732 3.435523 3.904490 2.751211 2.678688 4.040136 0.000000 2.179164 3.941987 3.429209 1.096829 3.443161 2.180639 2.762994 5.420401 6.371962 4.337771 0.000000 3.947184 2.189057 3.441789 3.441429 1.095504 2.170089 5.466605 2.798019 2.814562 4.348198 4.341332 0.000000 3.448549 3.447138 3.901856 2.176814 2.171969 1.096122 4.731432 4.721409 5.176305 5.000595 2.504025 2.494712 0.000000 2.180877 4.638634 3.433321 2.712830 4.892122 4.110002 1.104157 5.908998 7.155982 3.756708 2.502990 5.966239 4.808283 0.000000 2.177977 4.355207 3.067654 3.102327 4.867484 4.362350 1.107491 5.460444 6.749852 3.157918 3.225792 5.941309 5.200110 1.781143 0.000000 2.182295 4.131862 2.730435 3.422339 4.890048 4.605977 1.104402 5.077015 6.419263 2.525989 3.744905 5.967937 5.552811 1.787098 1.781070 0.000000 4.049042 2.183063 2.633129 4.860453 3.492504 4.638049 5.022651 1.100578 2.111883 2.342820 5.936014 3.873880 5.613469 5.976320 5.385555 4.845110 0.000000 5.950727 3.528494 4.635044 6.333070 4.181856 5.583745 7.179935 2.142305 1.094829 4.682561 7.421526 3.877618 6.268700 8.046846 7.558160 7.148120 2.437951 0.000000 5.305787 2.865313 4.259404 5.280363 2.867249 4.239570 6.736880 2.160653 1.096232 4.738607 6.305068 2.223975 4.715081 7.452939 7.168244 6.958043 3.110905 1.861334 0.000000 C9H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:9,7,8,6,4,5,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s8;s3;s4;s5;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 3.4324569 1.0983564 0.8365060 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= 2686 LenP2D= 9835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 8.68D-04 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -348.288423435208 -348.354574136265 -0.066150701057 -348.450909686081 -0.096335549815 -348.449393626379 0.001516059701 -348.451727921335 -0.002334294955 -348.451823978584 -0.000096057249 -348.451828129713 -0.000004151129 -348.451828989522 -0.000000859808 -348.451898340750 -0.000069351228 -348.451898414958 -0.000000074209 -348.451898413237 0.000000001722 -348.451898441314 -0.000000028077 -348.451898443059 -0.000000001745 -348.451898443094 -0.000000000035 -348.451898443102 -0.000000000008 -348.451898443106 -0.000000000004 -348.451898443 16 3.465197691030e+02 -1.589313805514e+03 5.036288671705e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19656346. IVT= 56612 IEndB= 56612 NGot= 2818572288 MDV= 2799877112 LenX= 2799877112 LenY= 2799864571 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= 2818571984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19652796. 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= 4.03D+02 1.51D+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= 7.08D+01 2.25D+00. 57 vectors produced by pass 2 Test12= 4.16D-15 1.67D-09 XBig12= 3.61D-01 6.74D-02. 57 vectors produced by pass 3 Test12= 4.16D-15 1.67D-09 XBig12= 5.88D-05 1.14D-03. 32 vectors produced by pass 4 Test12= 4.16D-15 1.67D-09 XBig12= 4.80D-09 8.98D-06. 3 vectors produced by pass 5 Test12= 4.16D-15 1.67D-09 XBig12= 8.15D-13 1.21D-07. 1 vectors produced by pass 6 Test12= 4.16D-15 1.67D-09 XBig12= 3.33D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 264 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.625 1.462 99.375 0.221 -0.130 43.838 301.058 0.934 196.067 0.116 -0.127 64.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT324.200S 2017-04-14T21:58:43.000+02:00 -9.91470 -9.91426 -9.90759 -9.90442 -9.90134 -9.90128 -9.90048 -9.89418 -9.89196 -0.77909 -0.71755 -0.68983 -0.65545 -0.61687 -0.55684 -0.53764 -0.48716 -0.45307 -0.42542 -0.40429 -0.38119 -0.37233 -0.36916 -0.36118 -0.33763 -0.32171 -0.32019 -0.29851 -0.29168 -0.26189 -0.21763 -0.19738 -0.06477 -0.03367 0.01590 0.09423 0.09797 0.10519 0.10872 0.11959 0.14122 0.14921 0.16028 0.16479 0.16684 0.18287 0.19528 0.20750 0.22017 0.24860 0.25122 0.25649 0.26947 0.27806 0.28506 0.30933 0.31706 0.32652 0.34387 0.34892 0.36870 0.38082 0.38681 0.38944 0.39579 0.39910 0.41231 0.42319 0.42735 0.44047 0.48685 0.48827 0.49829 0.51807 0.54425 0.57040 0.60947 0.63517 0.65044 0.68876 0.71848 0.75516 0.81816 0.88711 0.89233 0.94138 0.95251 0.96822 0.98182 1.05070 1.05886 1.08599 1.09317 1.12177 1.15383 1.19171 1.26396 1.28789 1.31204 1.36767 1.45722 22.28919 22.48918 22.55165 22.58503 22.62820 22.65822 22.70893 22.71520 22.78749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C C C H H H H H H H H H H 0.440505 0.476074 -0.550138 -0.402348 -0.395126 -0.217955 -0.807109 -0.197124 -0.576279 0.227966 0.231335 0.224577 0.222718 0.224088 0.235942 0.225208 0.212053 0.213934 0.211681 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.440505 0.476074 -0.322172 -0.171013 -0.170549 0.004763 -0.121870 0.014928 -0.150665 0.00000 2.54852075e-01 -8.40189179e-02 2.43298934e-02 1.52624948e+02 1.46189331e+00 9.93748895e+01 2.20718552e-01 -1.29518861e-01 4.38381717e+01 -10.2520 -0.0005 0.0003 0.0005 3.0417 11.7222 38.1371 68.7452 201.2168 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 37.2409 68.7327 201.2165 205.5096 210.1763 328.8393 428.8118 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