Gaussian 09 GINC-KIMIK2025 CBGUSER 000011505 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 112.08500000000001 0 1 AuxInfo=1/0/N:9,6,7,4,5,8,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19OC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20924.inp" -scrdir="/scratch/" chk=000011505.chk nprocshared=4 mem=7GB #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 000011505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 9 8 19 4 5 8 6 7 9 6 10 7 11 12 13 14 15 16 17 18 1.4223 0.9724 1.3949 1.395 1.4914 1.3948 1.395 1.4913 1.3949 1.0868 1.3949 1.087 1.0868 1.0868 1.0954 1.0951 1.0954 1.0953 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 6 6 7 2 2 6 2 2 7 3 3 4 3 3 5 1 1 1 2 2 14 3 3 3 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 19 5 8 8 7 9 9 6 10 10 7 11 11 4 12 12 5 13 13 2 14 15 14 15 15 16 17 18 17 18 18 108.2836 119.9931 120.0245 119.9824 120.0097 119.9889 120.0014 120.0127 120.6719 119.3152 119.9983 120.689 119.3126 119.9892 120.6895 119.3212 119.997 120.6836 119.3193 109.3945 108.7395 108.5485 111.4701 111.4275 107.1679 111.1563 111.1539 110.0782 106.9755 108.689 108.6855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 5 5 8 8 4 4 8 8 4 4 4 5 5 5 7 7 9 9 6 6 9 9 6 6 6 7 7 7 2 2 10 10 2 2 11 11 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 3 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 2 14 15 6 10 6 10 7 11 7 11 1 14 15 1 14 15 4 12 4 12 5 13 5 13 16 17 18 16 17 18 3 12 3 12 3 13 3 13 49.5363 -72.4143 171.3155 0.0035 -179.8611 -179.9953 0.1402 0.0012 179.8591 180.0 -0.1421 -90.0032 30.2918 149.9673 89.998 -149.707 -30.0315 0.0012 179.853 -179.954 -0.1022 0.0035 -179.8497 179.9587 0.1054 -149.6368 -30.5961 89.8806 30.408 149.4487 -90.0746 -0.0047 -179.8585 179.8617 0.0079 -0.0047 179.8505 -179.8646 -0.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 114 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= 2689 LenP2D= 9862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 8.03D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00095 0.00652 0.01609 0.01697 0.02008 0.02104 0.02151 0.02159 0.02219 0.02396 0.02435 0.06190 0.06760 0.06940 0.07265 0.11064 0.14087 0.15439 0.15720 0.15953 0.16007 0.16015 0.16095 0.16315 0.17168 0.20258 0.22101 0.22959 0.23162 0.23689 0.24739 0.30255 0.33411 0.34192 0.34209 0.34327 0.34503 0.34666 0.35167 0.35201 0.35237 0.35490 0.36273 0.38934 0.42501 0.42794 0.46573 0.47053 0.48822 0.52878 RFO step: Lambda=-5.18114180D-09. 1 2 3 0.00200073 0.00000494 0.00000000 0.00000477 0.00000001 0.00000001 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 A31 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 2.78772 1.87298 2.67447 2.68269 2.87490 2.67773 2.68586 2.87101 2.67258 2.07418 2.66403 2.07101 2.07276 2.07380 2.09922 2.08723 2.08909 2.08562 2.09221 1.89269 2.06812 2.11118 2.10387 2.05861 2.11651 2.10799 2.10764 2.08836 2.08717 2.10452 2.07616 2.10251 2.11210 2.08365 2.08742 2.11532 2.08120 2.08666 1.97492 1.93657 1.80193 1.91943 1.94303 1.88331 1.94457 1.94654 1.94071 1.88358 1.86825 1.87665 0.92584 -1.24135 3.02835 0.01202 -3.13314 -3.12369 0.01433 -0.00674 3.13550 3.12900 -0.01195 -2.40960 -0.23308 1.85336 0.73799 2.91451 -1.28223 0.00395 3.13909 -3.12387 0.01127 0.00135 3.13978 3.12924 -0.01551 -2.31656 -0.21053 1.88403 0.83919 2.94522 -1.24341 -0.01082 3.13724 3.13434 -0.00078 0.00011 -3.13831 3.14105 0.00262 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00004 -0.00001 0.00005 0.00001 -0.00006 -0.00002 0.00007 -0.00011 0.00000 0.00013 0.00003 0.00005 0.00005 0.00008 0.00008 0.00001 0.00001 0.00003 -0.00018 0.00011 -0.00010 0.00004 0.00003 0.00008 -0.00003 -0.00004 0.00000 -0.00003 -0.00016 -0.00040 -0.00053 0.00015 0.00012 0.00052 0.00049 0.00536 0.00516 0.00536 0.00498 0.00478 0.00498 -0.00008 0.00005 -0.00008 0.00004 -0.00015 -0.00012 0.00006 0.00009 -0.00006 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00005 -0.00003 -0.00001 -0.00001 0.00000 -0.00004 -0.00005 0.00011 -0.00006 0.00002 0.00003 0.00076 0.00074 0.00074 0.00000 0.00019 -0.00006 0.00013 -0.00022 -0.00006 -0.00016 -0.00001 -0.00043 -0.00037 -0.00039 -0.00049 -0.00043 -0.00045 -0.00023 -0.00015 -0.00022 -0.00013 0.00001 0.00022 -0.00001 0.00021 0.00076 0.00062 0.00069 0.00077 0.00063 0.00070 0.00023 0.00015 0.00004 -0.00004 0.00022 0.00000 0.00006 -0.00015 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00000 -0.00008 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00007 -0.00007 -0.00002 0.00004 0.00001 -0.00011 -0.00007 0.00018 -0.00017 0.00002 0.00015 0.00080 0.00079 0.00079 0.00008 0.00027 -0.00005 0.00014 -0.00019 -0.00024 -0.00005 -0.00011 -0.00039 -0.00034 -0.00031 -0.00053 -0.00047 -0.00044 -0.00026 -0.00031 -0.00062 -0.00066 0.00015 0.00034 0.00051 0.00069 0.00612 0.00578 0.00605 0.00575 0.00541 0.00568 0.00015 0.00019 -0.00004 0.00000 0.00007 -0.00012 0.00012 -0.00006 2.78772 1.87299 2.67446 2.68269 2.87490 2.67775 2.68585 2.87103 2.67258 2.07418 2.66402 2.07100 2.07276 2.07380 2.09921 2.08723 2.08915 2.08563 2.09213 1.89268 2.06812 2.11121 2.10384 2.05859 2.11651 2.10801 2.10764 2.08835 2.08720 2.10453 2.07613 2.10252 2.11211 2.08363 2.08742 2.11532 2.08119 2.08667 1.97489 1.93664 1.80186 1.91941 1.94307 1.88333 1.94447 1.94647 1.94089 1.88341 1.86827 1.87680 0.92663 -1.24056 3.02914 0.01210 -3.13287 -3.12375 0.01447 -0.00693 3.13526 3.12895 -0.01205 -2.40999 -0.23342 1.85306 0.73746 2.91403 -1.28267 0.00369 3.13878 -3.12449 0.01060 0.00150 3.14012 3.12975 -0.01482 -2.31044 -0.20475 1.89008 0.84495 2.95064 -1.23772 -0.01067 3.13743 3.13430 -0.00078 0.00018 -3.13843 3.14117 0.00256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.010324 0.002001 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.378661e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 9 8 19 4 5 8 6 7 9 6 10 7 11 12 13 14 15 16 17 18 1.4752 0.9911 1.4153 1.4196 1.5213 1.417 1.4213 1.5193 1.4143 1.0976 1.4097 1.0959 1.0969 1.0974 1.1109 1.1045 1.1055 1.1037 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 5 6 6 7 2 2 6 2 2 7 3 3 4 3 3 5 1 1 1 2 2 14 3 3 3 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 19 5 8 8 7 9 9 6 10 10 7 11 11 4 12 12 5 13 13 2 14 15 14 15 15 16 17 18 17 18 18 108.443 118.4948 120.9617 120.5426 117.9495 121.2671 120.7786 120.7591 119.6544 119.5863 120.5802 118.955 120.4648 121.0144 119.3845 119.6001 121.1987 119.244 119.557 113.1547 110.9571 103.2432 109.9755 111.3273 107.9059 111.4159 111.5284 111.1944 107.9213 107.0428 107.5242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 5 5 8 8 4 4 8 8 4 4 4 5 5 5 7 7 9 9 6 6 9 9 6 6 6 7 7 7 2 2 10 10 2 2 11 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 3 3 3 3 3 4 4 4 4 5 5 5 8 8 8 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 2 14 15 6 10 6 10 7 11 7 11 1 14 15 1 14 15 4 12 4 12 5 13 5 13 16 17 18 16 17 18 3 12 3 12 3 13 3 53.0467 -71.1243 173.5118 0.6889 -179.5157 -178.9744 0.8209 -0.3862 179.6508 179.2786 -0.6844 -138.0599 -13.3547 106.19 42.2836 166.9889 -73.4665 0.2262 179.8564 -178.9848 0.6454 0.0772 179.8964 179.2922 -0.8886 -132.7291 -12.0623 107.9469 48.0822 168.7489 -71.2419 -0.6199 179.7506 179.5846 -0.0449 0.0065 -179.8121 179.969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,6,7,4,5,8,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19OC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.378290 0.000000 4.939218 2.789734 0.000000 3.216114 1.394884 2.415771 0.000000 3.215589 1.394970 2.416023 2.416000 0.000000 4.440051 2.416145 1.394784 1.394861 2.789922 0.000000 4.439570 2.416054 1.394951 2.789667 1.394874 2.416100 0.000000 1.422320 1.491447 4.281182 2.500410 2.499954 3.782173 3.781786 0.000000 6.387070 4.280998 1.491264 3.781444 3.781746 2.499716 2.500017 5.772445 0.000000 3.313026 2.161863 3.396074 1.086847 3.405441 2.147414 3.876458 2.719059 4.645834 0.000000 3.312380 2.162206 3.396386 3.405636 1.086950 3.876814 2.147482 2.718612 4.646205 4.311400 0.000000 5.243686 3.396338 2.161893 2.147414 3.876634 1.086769 3.405533 4.646531 2.718388 2.459194 4.963549 0.000000 5.243112 3.396362 2.162046 3.876457 2.147468 3.405541 1.086847 4.646137 2.718739 4.963270 2.459219 4.311300 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0.01287 0.02780 0.04563 -0.02400 -0.03290 -0.00179 -0.04059 0.02766 -0.05723 -0.00034 0.04326 -0.04985 -0.01552 0.05997 0.09840 0.05403 -0.07258 -0.00511 0.04445 0.01173 0.07825 0.00783 0.01464 -0.12820 0.39983 0.02642 0.18774 0.04811 0.02287 0.02194 -0.10478 0.02042 0.26099 0.39090 -0.19235 -0.07268 -0.63494 0.14236 0.37445 -0.59245 -0.67328 -0.18009 0.11348 0.09321 0.27384 0.06679 0.05847 0.10479 0.02949 0.04062 -0.54718 0.00753 0.00299 -0.00389 -0.00143 0.00498 0.00803 -0.00862 0.00796 -0.01926 0.00104 0.00080 0.00052 0.00024 -0.00008 0.00055 0.00059 0.00025 0.00023 0.00562 -0.01056 -0.01197 -0.00227 -0.02811 -0.05130 0.00731 0.03120 -0.09882 0.04751 0.08597 0.02033 -0.00387 -0.01353 -0.01035 -0.03605 0.00030 -0.05931 0.01167 0.00406 -0.10588 0.00057 -0.00225 0.00001 0.07995 -0.04750 1.13114 -0.37153 -0.46859 -0.02876 0.02978 -0.03610 0.33595 -0.65136 -0.15190 -0.54011 -0.05567 -0.05870 0.62389 0.13476 0.26440 0.13438 0.06167 0.03449 -0.30350 -0.18618 -0.41113 -0.16137 -0.05029 0.18654 0.27775 -0.07001 -0.02716 0.07263 0.05618 0.13812 -0.08159 -0.21500 -0.23744 0.23359 0.23797 -0.07939 0.21750 0.06345 -0.08383 -0.10175 0.05418 0.04972 -0.02667 -0.25009 -0.15343 -0.04159 0.46966 -0.87595 -1.16843 -1.02077 0.67711 0.95968 -0.34282 -0.31239 0.26311 0.27055 0.17503 0.07609 -0.24118 0.08214 -0.11315 0.28902 0.10065 0.29652 0.20295 0.01700 -0.04147 0.00155 -0.00713 -0.02013 0.01725 0.00556 -0.02141 -0.00205 -0.05422 1 O 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 O 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 1.13229 0.85954 0.94515 0.88686 1.24601 1.20418 1.01514 0.48515 0.40282 0.24305 1.17434 0.81399 0.75936 0.35198 0.91470 0.92499 0.78022 -0.14228 -0.20477 0.22612 1.17437 0.81402 0.76138 0.34681 0.91259 0.92904 0.75949 -0.13012 -0.23478 0.20077 1.17436 0.81402 0.75304 0.52016 0.93033 0.93551 0.76763 0.08036 0.13969 0.25838 1.17437 0.81401 0.75525 0.52765 0.93066 0.93954 0.75838 0.09221 0.15207 0.23479 1.17435 0.81402 0.75227 0.52853 0.92732 0.93573 0.77239 0.11043 0.14915 0.24053 1.17436 0.81402 0.75293 0.52849 0.92925 0.93555 0.77004 0.11137 0.14360 0.24263 1.17429 0.81417 0.74183 0.66267 0.87565 0.98467 0.77910 0.10770 0.26687 0.06873 1.17415 0.81430 0.72579 0.71500 0.88454 0.93964 0.93148 0.14439 0.24777 0.23191 0.52105 0.23975 0.51979 0.23715 0.52084 0.24075 0.52064 0.24032 0.52276 0.28534 0.51977 0.26458 0.51384 0.26097 0.51393 0.26154 0.51188 0.25000 0.49688 0.16175 -2.1849 1.0476 0.3711 2.4513 -58.1187 -47.8421 -55.6013 3.3018 3.7854 -2.2338 -4.2647 6.0119 -1.7472 3.3018 3.7854 -2.2338 -44.8098 -1.5070 -5.0934 2.9216 8.4216 11.4270 5.8000 2.1648 0.7376 -6.3025 -1541.9795 -290.2757 -112.1582 20.8159 38.0390 -2.2074 0.0691 -13.9309 -2.9750 -260.7936 -243.7995 -78.4302 -17.0696 -4.1375 6.4335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,6,7,4,5,8,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19OC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.501123 0.000000 5.155157 2.868220 0.000000 3.710467 1.415269 2.464380 0.000000 2.974751 1.419620 2.466433 2.436257 0.000000 4.877270 2.459771 1.416992 1.414271 2.816063 0.000000 4.338584 2.457440 1.421295 2.812189 1.409746 2.432243 0.000000 1.475196 1.521333 4.389491 2.555939 2.554373 3.857840 3.851967 0.000000 6.630218 4.387423 1.519271 3.861718 3.858064 2.559448 2.556995 5.908716 0.000000 4.018878 2.178275 3.452587 1.097609 3.434079 2.176642 3.909755 2.763393 4.734890 0.000000 2.702419 2.173195 3.459192 3.427058 1.095929 3.911987 2.180615 2.745893 4.736523 4.336963 0.000000 5.817708 3.448199 2.176280 2.176172 3.912890 1.096859 3.429442 4.730865 2.765098 2.497984 5.008804 0.000000 5.003028 3.447449 2.179069 3.909577 2.172093 3.428310 1.097407 4.725320 2.756931 5.007153 2.506751 4.338998 0.000000 2.140666 2.168667 4.885153 2.647366 3.456651 4.056152 4.619560 1.110857 6.378690 2.398722 3.802235 4.736279 5.584432 0.000000 2.035359 2.180978 4.893685 3.202547 2.971643 4.438098 4.271453 1.104514 6.387990 3.391596 2.978015 5.307682 5.060217 1.791207 0.000000 7.099203 4.903018 2.181018 4.562058 4.169877 3.359281 2.809786 6.396402 1.105499 5.486259 4.906657 3.642086 2.680469 6.983666 6.724846 0.000000 7.273704 4.905403 2.181028 4.085608 4.642232 2.676403 3.469179 6.401778 1.103665 4.767775 5.608477 2.428651 3.816006 6.718220 6.882858 1.786360 0.000000 6.918263 4.890672 2.179496 4.449731 4.265055 3.217461 2.958344 6.386925 1.107148 5.323214 5.054847 3.412633 2.961981 6.860367 6.982348 1.779142 1.783175 0.000000 0.991140 2.637605 5.006088 3.687081 3.048120 4.747000 4.263254 2.020813 6.422162 4.018279 2.899424 5.650979 4.919646 2.471437 2.866647 6.993453 7.070455 6.568735 0.000000 4.4182224 0.9159799 0.7864408 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. 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 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 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= 2680 LenP2D= 9776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 8.59D-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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -385.356712631236 -385.416196271970 -0.059483640734 -385.533055079621 -0.116858807651 -385.540385073297 -0.007329993677 -385.543063451141 -0.002678377844 -385.543164259527 -0.000100808386 -385.543175837787 -0.000011578260 -385.543067720762 0.000108117025 -385.543067898479 -0.000000177717 -385.543067975907 -0.000000077428 -385.543068051671 -0.000000075764 -385.543068058421 -0.000000006750 -385.543068058710 -0.000000000290 -385.543068058723 -0.000000000013 -385.543068058726 -0.000000000003 -385.543068059 15 3.842024724633e+02 -1.736340422589e+03 5.474233724401e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19657144. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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. -8.59608881e-01 4.12149110e-01 1.46008922e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.028840991 -0.016184483 -0.021337632 0.009586045 -0.002219773 0.012285910 -0.014655693 0.000596620 0.000468460 -0.001396074 0.008984552 -0.001086666 -0.002651209 -0.010060528 -0.000829357 0.003164735 0.009911642 -0.001582021 0.004390616 -0.009799274 -0.000844247 -0.004442562 0.004444274 0.017698115 -0.008778666 -0.000003526 0.002941521 0.004992481 0.005682324 0.002306184 0.005198510 -0.004296658 0.000976801 -0.005141541 0.004630820 -0.000096902 -0.005074465 -0.004551821 -0.000069992 0.000069544 0.008383835 0.009313756 0.003518550 -0.005652475 -0.002012455 -0.003564017 -0.005300326 -0.000118339 -0.003631850 0.005377992 -0.000058137 -0.005468664 -0.000038549 -0.006874032 -0.004956730 0.010095354 -0.011080966 0.028840991 0.008044029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -385.553104657977 -385.553142369546 -0.000037711569 -385.553155192508 -0.000012822962 -385.553155272346 -0.000000079838 -385.553155263896 0.000000008450 -385.553155288894 -0.000000024998 -385.553155290280 -0.000000001385 -385.553155290324 -0.000000000044 -385.553155290334 -0.000000000010 -385.553155290 9 3.835431398306e+02 -1.719212455496e+03 5.393076300836e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19655079. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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 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 -18.756981 -9.945323 -9.917022 -9.912058 -9.907003 -9.904566 -9.903659 -9.903329 -9.893899 -0.922382 -0.779129 -0.709678 -0.673560 -0.644512 -0.589801 -0.548781 -0.519174 -0.461572 -0.434212 -0.409836 -0.398664 -0.385600 -0.372935 -0.371111 -0.365682 -0.339015 -0.313020 -0.308965 -0.296415 -0.272348 -0.228181 -0.224143 -0.207553 -0.039790 -0.039116 0.051696 0.087057 0.093251 0.096801 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-0.18268 -0.08217 0.49183 0.08166 -0.11126 -0.09615 -0.26469 -0.03004 0.05848 -0.26135 -0.01955 0.04729 -0.10778 -0.20025 -0.08051 0.04938 0.27973 -0.16643 0.07278 0.16538 0.08621 -0.08203 0.03041 0.09598 -0.01042 0.01092 0.08536 -0.03242 -0.13203 0.01818 -1.83368 -0.27283 -0.58300 0.33256 0.59716 -0.01527 0.05989 -0.16664 -0.36905 0.26732 -0.20670 -0.33600 0.15872 0.26569 0.11081 0.06202 0.13027 0.01590 -0.17112 -0.02776 0.00605 0.00938 -0.01509 0.01578 0.00667 -0.00054 0.00160 -0.03899 1 O 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 O 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 1.13238 0.85948 0.94918 0.90531 1.24040 1.22080 0.96727 0.49282 0.47468 0.20072 1.17441 0.81405 0.75639 0.40106 0.89660 0.91096 0.77739 -0.11856 -0.19461 0.21998 1.17444 0.81407 0.75931 0.38804 0.89783 0.90946 0.75895 -0.12513 -0.20638 0.18965 1.17440 0.81406 0.75192 0.54638 0.91882 0.92203 0.76704 0.11244 0.15351 0.25208 1.17440 0.81404 0.75216 0.54696 0.92293 0.92540 0.76105 0.07553 0.14741 0.23220 1.17441 0.81407 0.75276 0.54108 0.91747 0.91863 0.77206 0.12490 0.14130 0.24417 1.17440 0.81406 0.75152 0.54843 0.91847 0.92068 0.77146 0.06175 0.14219 0.24797 1.17439 0.81418 0.74070 0.65804 0.85664 0.90262 0.83599 0.11076 0.19479 0.14744 1.17420 0.81433 0.72358 0.72994 0.87188 0.93400 0.92446 0.14730 0.25412 0.23090 0.51593 0.25429 0.51321 0.22587 0.51653 0.25387 0.51596 0.25500 0.51548 0.28916 0.51352 0.25577 0.50849 0.26307 0.51105 0.26511 0.50717 0.25939 0.48923 0.17419 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C C C H H H H H H H H H H -0.443036 0.362341 0.439760 -0.412692 -0.352067 -0.400828 -0.350918 -0.435568 -0.804697 0.229774 0.260916 0.229609 0.229042 0.195358 0.230713 0.228436 0.223838 0.233434 0.336586 0.00000 -7.72680807e-01 4.67058983e-01 -1.78930983e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9640 1.1871 -0.4548 2.3395 -56.9288 -50.7282 -53.5659 4.8068 0.4664 1.1572 -3.1878 3.0128 0.1750 4.8068 0.4664 1.1572 -47.2421 2.2946 -10.2788 -4.2080 17.0389 -1.9798 13.6863 -1.9669 0.8242 -2.1984 -1625.3896 -306.0588 -107.8486 87.3756 -8.0832 33.4490 -24.3423 -27.1816 -35.6635 -298.3220 -233.0523 -79.3440 -14.1895 -4.3405 7.1290 0 -385.5531553 8.199E-9 8.737E-6 -2.3700835,2.2399472,0.1301363,3.5737055,0.3467749,0.8603225 C01 [X(C8H10O1)] -0.7726808 0.467059 -0.178931 @ -0.000005904 -0.000008505 -0.000004075 0.000004412 0.000003290 0.000001192 0.000003908 -0.000031833 -0.000007631 -0.000015170 -0.000000414 0.000006476 0.000007494 0.000003400 0.000000330 0.000011290 0.000010648 0.000004038 -0.000005737 0.000008851 0.000011963 -0.000002969 0.000004352 0.000005997 -0.000004343 -0.000003526 -0.000034904 0.000001467 0.000000600 -0.000004256 0.000001555 0.000002382 -0.000000521 -0.000000695 -0.000000818 -0.000008067 0.000002057 0.000001373 -0.000005869 -0.000002985 0.000002619 -0.000002405 0.000005016 0.000004712 -0.000004670 -0.000001889 -0.000000307 0.000012864 -0.000002923 -0.000002177 0.000011641 0.000000444 -0.000000894 0.000018284 0.000004973 0.000006249 -0.000000386 112.08500000000001 AuxInfo=1/0/N:9,6,7,4,5,8,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19OC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000011505 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:9,6,7,4,5,8,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19OC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10669.inp" -scrdir="/scratch/" chk=000011505-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 000011505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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| 0.000111 0.000027 0.160917 0.039642 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.341977e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 410.8085262173 110 256 110 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 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 0 112.08500000000001 AuxInfo=1/0/N:9,6,7,4,5,8,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19OC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.501123 0.000000 5.155157 2.868220 0.000000 3.710468 1.415269 2.464380 0.000000 2.974752 1.419620 2.466433 2.436257 0.000000 4.877271 2.459771 1.416992 1.414270 2.816064 0.000000 4.338584 2.457440 1.421294 2.812189 1.409747 2.432243 0.000000 1.475196 1.521333 4.389491 2.555939 2.554373 3.857840 3.851967 0.000000 6.630218 4.387423 1.519271 3.861717 3.858064 2.559447 2.556995 5.908715 0.000000 4.018878 2.178275 3.452587 1.097609 3.434079 2.176642 3.909755 2.763393 4.734890 0.000000 2.702418 2.173195 3.459192 3.427057 1.095928 3.911987 2.180615 2.745893 4.736523 4.336962 0.000000 5.817708 3.448200 2.176281 2.176172 3.912891 1.096858 3.429442 4.730864 2.765097 2.497984 5.008804 0.000000 5.003028 3.447449 2.179069 3.909577 2.172093 3.428310 1.097408 4.725320 2.756932 5.007153 2.506751 4.338998 0.000000 2.140666 2.168667 4.885154 2.647366 3.456652 4.056152 4.619560 1.110857 6.378690 2.398722 3.802235 4.736279 5.584432 0.000000 2.035359 2.180978 4.893685 3.202547 2.971643 4.438099 4.271453 1.104514 6.387990 3.391596 2.978015 5.307682 5.060218 1.791207 0.000000 7.099204 4.903018 2.181018 4.562057 4.169877 3.359281 2.809786 6.396402 1.105499 5.486259 4.906658 3.642086 2.680470 6.983667 6.724846 0.000000 7.273705 4.905403 2.181028 4.085608 4.642232 2.676403 3.469178 6.401778 1.103665 4.767775 5.608476 2.428651 3.816007 6.718220 6.882858 1.786360 0.000000 6.918262 4.890672 2.179496 4.449730 4.265054 3.217461 2.958343 6.386924 1.107148 5.323214 5.054846 3.412633 2.961981 6.860367 6.982348 1.779142 1.783176 0.000000 0.991141 2.637605 5.006088 3.687081 3.048120 4.747001 4.263255 2.020813 6.422162 4.018279 2.899423 5.650979 4.919646 2.471437 2.866647 6.993454 7.070455 6.568734 0.000000 C8H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,6,7,4,5,8,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19OC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; 4.4182225 0.9159799 0.7864408 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= 2680 LenP2D= 9776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 8.59D-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= 108 108 108 108 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -385.384226084690 -385.436336484914 -0.052110400223 -385.541743979943 -0.105407495029 -385.549805872539 -0.008061892597 -385.552736529370 -0.002930656831 -385.553057807989 -0.000321278619 -385.553067555106 -0.000009747117 -385.553161836343 -0.000094281236 -385.553161698026 0.000000138316 -385.553162045101 -0.000000347074 -385.553162089446 -0.000000044345 -385.553162093510 -0.000000004064 -385.553162093638 -0.000000000128 -385.553162093669 -0.000000000031 -385.553162093674 -0.000000000005 -385.553162094 15 3.835431447644e+02 -1.719212535013e+03 5.393077019375e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19655483. 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=19651727. 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= 4.23D-15 1.67D-09 XBig12= 2.11D+02 9.01D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.23D-15 1.67D-09 XBig12= 5.59D+01 1.11D+00. 57 vectors produced by pass 2 Test12= 4.23D-15 1.67D-09 XBig12= 2.14D-01 6.61D-02. 57 vectors produced by pass 3 Test12= 4.23D-15 1.67D-09 XBig12= 3.17D-05 7.78D-04. 31 vectors produced by pass 4 Test12= 4.23D-15 1.67D-09 XBig12= 2.85D-09 8.79D-06. 3 vectors produced by pass 5 Test12= 4.23D-15 1.67D-09 XBig12= 2.05D-13 4.07D-08. 1 vectors produced by pass 6 Test12= 4.23D-15 1.67D-09 XBig12= 2.19D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 263 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.228 -1.633 89.712 4.121 1.660 50.613 206.519 0.209 181.722 10.047 6.183 77.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT319.800S 2017-04-17T02:56:56.000+02:00 -18.75698 -9.94532 -9.91702 -9.91206 -9.90700 -9.90456 -9.90366 -9.90333 -9.89390 -0.92238 -0.77913 -0.70968 -0.67356 -0.64451 -0.58980 -0.54878 -0.51917 -0.46158 -0.43421 -0.40984 -0.39866 -0.38560 -0.37293 -0.37111 -0.36568 -0.33901 -0.31302 -0.30896 -0.29641 -0.27235 -0.22818 -0.22414 -0.20755 -0.03979 -0.03911 0.05170 0.08706 0.09325 0.09680 0.12068 0.13215 0.13634 0.15418 0.15608 0.15836 0.17358 0.17998 0.18476 0.19664 0.20050 0.24409 0.24749 0.26178 0.27079 0.27547 0.31486 0.32110 0.33069 0.34803 0.35486 0.35888 0.37841 0.38138 0.38944 0.40597 0.41103 0.41329 0.43564 0.44286 0.44713 0.45464 0.49780 0.52096 0.56989 0.62869 0.63894 0.65864 0.66953 0.71619 0.73037 0.76255 0.78604 0.84953 0.89134 0.91646 0.94040 0.96926 0.97055 1.01212 1.03791 1.05495 1.07001 1.07948 1.10888 1.15368 1.19165 1.24567 1.28661 1.34523 1.45319 1.60652 22.29642 22.52421 22.57062 22.58642 22.62946 22.66148 22.70291 22.78400 41.47494 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C C C H H H H H H H H H H -0.443033 0.362332 0.439837 -0.412701 -0.352089 -0.400900 -0.350960 -0.435527 -0.804656 0.229791 0.260920 0.229622 0.229047 0.195354 0.230698 0.228418 0.223835 0.233428 0.336584 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.106449 0.362332 0.439837 -0.182910 -0.091169 -0.171278 -0.121913 -0.009475 -0.118975 0.00000 7.99705435e-01 3.56453343e-01 2.83798390e-01 1.19228340e+02 -1.63283747e+00 8.97118157e+01 4.12106077e+00 1.66003035e+00 5.06132742e+01 -13.0651 -0.0007 -0.0006 0.0006 3.5853 10.7789 28.8575 43.9495 113.3783 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 27.8889 43.9124 113.3676 199.9888 273.0870 338.5865 359.9689 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