Gaussian 09 GINC-KIMIK2131 CBGUSER 000098163 EM64L-G09RevD.01 21-Jun-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 154.10179999999997 0 1 AuxInfo=1/0/N:12,5,8,6,7,9,10,4,11,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:21OO1N2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s4;s5;s3s6;s3s7;s1s2s8;s1;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30692.inp" -scrdir="/scratch/" chk=000098163.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 000098163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 12 12 12 11 12 11 9 10 5 6 7 8 13 9 14 10 15 11 16 17 18 19 20 21 1.3605 1.4316 1.2208 1.3519 1.3519 1.4735 1.3809 1.3808 1.3406 1.0878 1.3855 1.0834 1.3856 1.0846 1.4805 1.0838 1.0851 1.085 1.0941 1.0942 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 11 9 5 5 6 4 4 8 4 4 9 4 4 10 5 5 11 3 3 6 3 3 7 1 1 2 1 1 1 19 19 20 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 10 6 7 7 8 13 13 9 14 14 10 15 15 11 16 16 6 17 17 7 18 18 2 8 8 19 20 21 20 21 21 115.4438 116.367 119.4293 119.4486 121.122 124.6048 115.2663 120.125 117.2166 124.1491 118.6217 117.2131 122.5327 120.2541 119.5211 123.414 117.0507 124.0406 115.1405 120.8183 124.0407 115.1729 120.7864 126.9299 107.6015 125.4686 110.2375 110.2405 108.1171 110.7047 108.7374 108.7369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 10 10 9 9 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 4 4 15 15 5 5 16 16 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 12 12 12 9 9 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 8 19 20 21 6 17 7 18 8 13 8 13 9 14 9 14 10 15 10 15 11 16 11 16 3 17 3 17 3 18 3 18 1 2 1 2 -0.0064 -179.9319 61.2636 -61.2537 -179.9956 -0.0093 179.6984 0.0007 179.976 19.9871 -160.7329 -160.0358 19.2443 179.961 1.2766 -0.0158 -178.7002 -179.9686 0.1058 0.0081 -179.9175 179.5055 0.9195 0.2583 -178.3278 0.0168 -179.6751 178.7764 -0.9154 -0.0002 -179.9743 179.9271 -0.0469 -179.4256 0.6475 -0.7508 179.3223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3729 LenP2D= 13001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.57D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.01022 0.01270 0.01939 0.02010 0.02066 0.02215 0.02250 0.02292 0.02296 0.02309 0.02316 0.02323 0.02635 0.02855 0.05862 0.10267 0.10738 0.13753 0.15899 0.15991 0.16000 0.16000 0.16014 0.16032 0.16096 0.16236 0.20791 0.21999 0.22081 0.22750 0.23381 0.24168 0.25010 0.25039 0.27497 0.31322 0.34336 0.34359 0.34510 0.34962 0.35140 0.35390 0.35428 0.35471 0.35579 0.35846 0.41273 0.43772 0.46381 0.48835 0.49037 0.51677 0.53692 0.53964 0.57665 0.93013 RFO step: Lambda=-3.76741162D-07. 1 2 3 0.00229424 0.00000288 0.00000000 0.00000400 0.00000325 0.00000325 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 2.65177 2.80033 2.37522 2.58953 2.58265 2.77910 2.69206 2.68887 2.58236 2.07864 2.66224 2.06829 2.66775 2.07072 2.79507 2.06799 2.07060 2.07043 2.08455 2.08458 2.07641 2.01301 2.03546 2.16057 2.08168 2.04093 2.21142 2.03462 2.03714 2.08358 2.11548 2.08412 2.08911 2.09969 2.09439 2.10374 2.15157 2.02787 2.16157 2.01615 2.10546 2.15571 2.01998 2.10749 2.14715 1.91755 2.21849 1.92399 1.92386 1.82991 1.90353 1.94106 1.94083 -0.00062 3.14057 1.04751 -1.05482 3.13811 -0.00008 -3.14101 -0.00006 -3.14116 -0.00406 3.13786 3.13809 -0.00318 -3.14106 -0.00001 -0.00001 3.14104 3.14095 -0.00051 -0.00012 -3.14158 3.14112 -0.00061 -0.00079 3.14066 0.00012 3.14102 -3.14094 -0.00004 0.00017 3.14124 -3.14155 -0.00048 3.14080 -0.00122 -0.00066 3.14051 -0.00010 -0.00031 0.00025 -0.00005 0.00001 -0.00003 0.00005 0.00005 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00006 0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 0.00005 0.00000 -0.00001 0.00005 -0.00004 -0.00010 0.00007 0.00003 0.00002 -0.00006 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00003 0.00001 -0.00006 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00024 -0.00047 -0.00007 -0.00002 0.00002 0.00017 -0.00001 0.00001 -0.00008 0.00001 0.00015 0.00004 0.00011 0.00002 0.00025 0.00003 0.00002 0.00002 0.00006 0.00006 0.00005 0.00029 0.00005 -0.00014 0.00009 0.00005 -0.00022 -0.00003 0.00025 -0.00001 -0.00003 0.00004 -0.00003 0.00006 -0.00003 -0.00004 0.00005 -0.00002 -0.00004 0.00005 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00008 0.00017 0.00019 0.00016 -0.00010 -0.00019 -0.00021 -0.00039 0.00024 -0.00005 -0.00016 -0.00010 0.00004 0.00023 -0.00020 0.00006 -0.00104 -0.00070 -0.00113 -0.00079 -0.00027 -0.00046 -0.00018 -0.00037 0.00011 0.00016 0.00003 0.00008 0.00015 -0.00006 -0.00018 -0.00040 0.00015 -0.00004 0.00033 0.00014 0.00017 -0.00010 0.00012 -0.00015 -0.00053 0.00015 -0.00032 0.00035 -0.00011 -0.00064 0.00028 -0.00009 -0.00001 -0.00009 0.00012 0.00009 0.00007 -0.00006 -0.00007 0.00002 -0.00008 0.00002 -0.00024 0.00000 -0.00001 -0.00001 0.00007 0.00007 -0.00003 0.00015 -0.00003 0.00003 0.00014 -0.00017 -0.00030 0.00032 -0.00002 0.00009 -0.00029 0.00020 0.00006 -0.00004 -0.00002 0.00004 -0.00005 0.00001 0.00002 0.00011 -0.00012 0.00004 0.00005 -0.00009 -0.00004 0.00009 -0.00005 0.00022 0.00014 0.00005 -0.00041 0.00004 -0.00001 0.00023 -0.00003 -0.00103 -0.00074 -0.00084 0.00018 -0.00069 0.00050 -0.00082 -0.00173 -0.00230 -0.00162 -0.00219 0.00018 -0.00006 0.00007 -0.00017 0.00046 0.00018 0.00057 0.00029 -0.00037 -0.00023 0.00020 0.00035 -0.00046 0.00045 -0.00023 0.00069 -0.00089 0.00050 -0.00061 0.00078 -0.00022 -0.00049 -0.00036 -0.00062 -0.00035 -0.00111 0.00021 -0.00012 0.00000 0.00008 0.00011 0.00010 -0.00001 -0.00005 0.00009 0.00006 0.00003 0.00004 0.00001 0.00003 0.00001 0.00001 0.00013 0.00013 0.00002 0.00044 0.00002 -0.00010 0.00023 -0.00013 -0.00052 0.00030 0.00022 0.00008 -0.00032 0.00025 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00016 -0.00014 0.00003 0.00008 -0.00011 0.00001 0.00010 -0.00011 0.00038 0.00033 0.00021 -0.00051 -0.00015 -0.00021 -0.00017 0.00022 -0.00108 -0.00090 -0.00094 0.00022 -0.00047 0.00030 -0.00077 -0.00277 -0.00301 -0.00274 -0.00298 -0.00009 -0.00051 -0.00011 -0.00054 0.00057 0.00034 0.00060 0.00036 -0.00022 -0.00029 0.00002 -0.00006 -0.00031 0.00041 0.00011 0.00083 -0.00072 0.00040 -0.00049 0.00063 -0.00075 -0.00034 -0.00068 -0.00027 2.65142 2.79922 2.37543 2.58941 2.58265 2.77918 2.69217 2.68897 2.58236 2.07859 2.66232 2.06834 2.66777 2.07077 2.79509 2.06802 2.07062 2.07044 2.08467 2.08472 2.07644 2.01345 2.03548 2.16047 2.08191 2.04080 2.21090 2.03492 2.03737 2.08366 2.11516 2.08437 2.08914 2.09971 2.09434 2.10375 2.15158 2.02786 2.16155 2.01631 2.10533 2.15574 2.02007 2.10738 2.14716 1.91764 2.21838 1.92437 1.92419 1.83012 1.90302 1.94091 1.94062 -0.00079 3.14079 1.04643 -1.05572 3.13717 0.00014 -3.14148 0.00023 3.14126 -0.00683 3.13485 3.13535 -0.00616 -3.14115 -0.00052 -0.00013 3.14050 3.14152 -0.00017 0.00047 -3.14122 3.14091 -0.00090 -0.00077 3.14060 -0.00019 3.14143 -3.14084 0.00079 -0.00055 -3.14155 3.14114 0.00015 3.14005 -0.00156 -0.00134 3.14024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000050 0.008554 0.002294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.272433e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 12 12 12 11 12 11 9 10 5 6 7 8 13 9 14 10 15 11 16 17 18 19 20 21 1.4033 1.4819 1.2569 1.3703 1.3667 1.4706 1.4246 1.4229 1.3665 1.1 1.4088 1.0945 1.4117 1.0958 1.4791 1.0943 1.0957 1.0956 1.1031 1.1031 1.0988 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 11 9 5 5 6 4 4 8 4 4 9 4 4 10 5 5 11 3 3 6 3 3 7 1 1 2 1 1 1 19 19 20 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 10 6 7 7 8 13 13 9 14 14 10 15 15 11 16 16 6 17 17 7 18 18 2 8 8 19 20 21 20 21 21 115.3369 116.6235 123.7918 119.2716 116.9366 126.705 116.5754 116.7196 119.3804 121.2083 119.4113 119.6973 120.3032 119.9995 120.5354 123.2762 116.1884 123.8491 115.5168 120.6342 123.5131 115.7366 120.7503 123.0225 109.8675 127.11 110.2366 110.2293 104.8459 109.0644 111.2147 111.2013 -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 = 0.0001|-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 = -0.0001|-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 12 12 11 11 11 10 10 9 9 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 4 4 15 15 5 5 16 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 11 11 12 12 12 9 9 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 8 19 20 21 6 17 7 18 8 13 8 13 9 14 9 14 10 15 10 15 11 16 11 16 3 17 3 17 3 18 3 18 1 2 1 -0.0356 179.9412 60.0179 -60.4368 179.8003 -0.0047 -179.9668 -0.0037 180.0248 -0.2326 179.7859 179.7993 -0.1822 -179.9695 -0.0004 -0.0007 179.9684 179.9633 -0.0293 -0.007 -179.9996 179.973 -0.035 -0.0455 179.9465 0.0069 179.9671 -179.9628 -0.0026 0.0097 -180.0202 180.0023 -0.0276 179.9546 -0.0697 -0.0379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,5,8,6,7,9,10,4,11,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:21OO1N2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s4;s5;s3s6;s3s7;s1s2s8;s1;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310230 0.000000 7.355442 7.103479 0.000000 4.784355 4.327859 2.775916 0.000000 3.547285 2.854742 4.249428 1.473512 0.000000 5.052251 5.167187 2.417489 1.380930 2.465324 0.000000 5.963404 5.130440 2.417601 1.380780 2.465437 2.405117 0.000000 2.293664 2.404159 5.130841 2.492457 1.340646 2.942386 3.694227 0.000000 6.414272 6.507066 1.351946 2.361461 3.718505 1.385457 2.728708 4.315876 0.000000 7.122664 6.479353 1.351908 2.361429 3.718671 2.728637 1.385619 4.836752 2.297575 0.000000 1.360452 1.220846 6.557925 3.834857 2.438296 4.411147 4.882382 1.480513 5.787642 6.138542 0.000000 1.431555 2.727476 8.746779 6.111900 4.778564 6.464014 7.219153 3.630828 7.833696 8.440332 2.360853 0.000000 3.947727 2.554174 4.815287 2.173184 1.087763 3.390147 2.650821 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13232 0.85932 0.95064 0.87327 1.01489 1.18154 1.25586 0.15464 0.35496 0.46375 1.13247 0.85921 0.97469 0.83600 1.29438 1.07819 1.03070 0.42207 0.22813 0.36810 1.15978 0.83032 0.89553 0.72789 1.16270 0.94596 0.81715 0.26430 -0.09030 0.27141 1.17434 0.81393 0.76683 0.33592 0.92767 0.94008 0.76399 -0.14182 -0.24854 0.19335 1.17442 0.81389 0.76293 0.53454 0.92342 0.95976 0.72294 0.01661 0.12565 0.20916 1.17429 0.81397 0.75330 0.52669 0.94460 0.93945 0.77458 0.07115 0.07956 0.22750 1.17431 0.81400 0.75379 0.52651 0.93435 0.95004 0.77151 0.00064 0.17494 0.22980 1.17435 0.81397 0.75631 0.54409 0.90314 0.94876 0.78234 0.06026 0.12786 0.23819 1.17439 0.81410 0.76829 0.49162 0.91449 0.94059 0.75019 0.15146 0.15146 0.21536 1.17439 0.81414 0.76996 0.48056 0.95551 0.89769 0.75184 0.17595 0.12006 0.21428 1.17451 0.81396 0.80396 0.20006 0.90672 0.83674 0.75299 0.06739 0.06489 0.15993 1.17427 0.81433 0.75063 0.65900 0.70281 0.98142 0.98579 0.06093 0.19765 0.19941 0.51451 0.22085 0.51841 0.23831 0.51674 0.23277 0.51615 0.22450 0.52200 0.22992 0.52176 0.22833 0.51393 0.24477 0.51384 0.24467 0.51573 0.24594 2.3763 0.9304 0.2217 2.5616 -71.8127 -66.0669 -71.5088 10.2758 1.4643 -2.0253 -2.0166 3.7292 -1.7126 10.2758 1.4643 -2.0253 144.2302 3.5620 -1.0506 -32.6236 6.2600 6.1986 3.3843 -1.4872 0.7458 0.5867 -3474.4397 -405.5042 -91.9061 202.4184 25.6625 -0.2315 -4.7901 -3.2631 2.9434 -660.7391 -617.0805 -93.1903 -22.3623 4.6930 -7.2573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,5,8,6,7,9,10,4,11,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:21OO1N2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s4;s5;s3s6;s3s7;s1s2s8;s1;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339094 0.000000 7.605305 7.274623 0.000000 4.894868 4.406437 2.872837 0.000000 3.641112 2.936937 4.342656 1.470637 0.000000 5.264694 5.362832 2.452161 1.424577 2.553940 0.000000 6.125789 5.217120 2.447702 1.422887 2.496735 2.427039 0.000000 2.359568 2.451712 5.298637 2.536239 1.366528 3.080991 3.789400 0.000000 6.665921 6.712348 1.370321 2.446090 3.822032 1.408796 2.760619 4.484390 0.000000 7.341908 6.605534 1.366680 2.451088 3.790650 2.767960 1.411711 4.982359 2.328967 0.000000 1.403256 1.256914 6.711697 3.872890 2.471629 4.556960 4.957607 1.479090 5.956487 6.260245 0.000000 1.481873 2.737313 9.023383 6.248058 4.896726 6.722083 7.390578 3.729203 8.127891 8.670762 2.438203 0.000000 3.991713 2.582650 4.910110 2.195473 1.099970 3.505579 2.670895 2.104526 4.641510 4.078939 2.628791 5.015978 0.000000 4.703714 5.270667 3.422865 2.200707 2.824148 1.094489 3.436601 2.831365 2.167257 3.861095 4.271414 6.185422 3.903676 0.000000 6.292679 4.983709 3.424677 2.190612 2.715824 3.432398 1.095780 4.082334 3.855642 2.177284 4.995132 7.417172 2.422910 4.366033 0.000000 2.462209 3.367233 5.282421 2.858186 2.169326 2.863734 4.257631 1.094332 4.241304 5.249348 2.194069 3.943260 3.107946 2.243172 4.774112 0.000000 7.203535 7.533015 2.090928 3.446478 4.727938 2.181385 3.855807 5.188203 1.095717 3.303440 6.665066 8.684245 5.627903 2.504623 4.950326 4.741332 0.000000 8.294482 7.357823 2.090125 3.450688 4.679262 3.863124 2.185171 5.943585 3.305639 1.095623 7.142775 9.575075 4.779952 4.955616 2.519794 6.291921 4.173308 0.000000 2.131573 2.715797 9.316710 6.509932 5.119778 7.097262 7.561656 4.083244 8.496555 8.876536 2.727415 1.103094 5.098421 6.643889 7.493951 4.435324 9.108494 9.732063 0.000000 2.131496 2.721795 9.316970 6.511383 5.122261 7.095582 7.565253 4.084317 8.494856 8.879106 2.730365 1.103113 5.103028 6.639774 7.499821 4.434202 9.105015 9.735851 1.796827 0.000000 2.058562 3.803763 9.624545 6.950432 5.690519 7.239950 8.180980 4.417065 8.622633 9.399127 3.319453 1.098790 5.946178 6.566387 8.306372 4.381388 9.065028 10.352369 1.816966 1.816836 0.000000 3.4309858 0.3419339 0.3115690 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3705 LenP2D= 12850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.50D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.627633979860 -552.599537173882 0.028096805978 -552.734697078518 -0.135159904637 -552.771134513402 -0.036437434884 -552.812059299758 -0.040924786356 -552.814154730349 -0.002095430591 -552.814267362793 -0.000112632444 -552.814283181316 -0.000015818523 -552.814286037127 -0.000002855811 -552.814291314569 -0.000005277442 -552.814291203402 0.000000111167 -552.814291419289 -0.000000215887 -552.814291438996 -0.000000019707 -552.814291446420 -0.000000007424 -552.814291446502 -0.000000000082 -552.814291446511 -0.000000000009 -552.814291446521 -0.000000000010 -552.814291447 17 5.511046967651e+02 -2.531528858068e+03 8.069408439806e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 4160749568 MDV= 4114673477 LenX= 4114673477 LenY= 4114653992 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.34914713e-01 3.66061300e-01 8.72275041e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003826538 0.022481108 0.004824673 0.023388748 -0.045379190 -0.009207132 -0.013051821 0.001437032 0.000722808 0.053142841 -0.008463599 -0.002686849 -0.022846729 -0.009417121 -0.001018754 -0.010172975 0.021508167 -0.001896626 -0.009791310 -0.014979906 0.001154044 0.015137940 0.001555266 0.000076305 -0.012175089 0.016178258 -0.000782506 -0.020448715 -0.008027927 0.003443066 -0.044242509 0.030234136 0.005397378 0.024073713 0.001439580 0.000567615 0.006421160 -0.006602217 -0.000084515 0.006701476 0.002113462 -0.001357744 0.003480760 -0.005717626 0.000296815 -0.000339086 0.006261260 0.001666231 -0.002362490 0.007607975 -0.000954796 -0.005529768 -0.005696478 0.001182881 0.003094173 -0.005602364 -0.004331709 0.003055685 -0.006830207 0.001745074 -0.001362543 0.005900392 0.001243743 0.053142841 0.014332409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -552.828519126425 -552.828684679700 -0.000165553275 -552.828683755750 0.000000923950 -552.828685307927 -0.000001552177 -552.828661588760 0.000023719167 -552.828661103580 0.000000485180 -552.828661709033 -0.000000605453 -552.828661720793 -0.000000011760 -552.828661735814 -0.000000015021 -552.828661736163 -0.000000000349 -552.828661736207 -0.000000000044 -552.828661736204 0.000000000003 -552.828661736 12 5.502116369037e+02 -2.505038403117e+03 7.942786999095e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 4160749568 MDV= 4114673477 LenX= 4114673477 LenY= 4114653992 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= 9591 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813819 -18.764042 -14.011134 -10.034585 -9.954760 -9.951653 -9.948830 -9.948673 -9.942204 -9.934775 -9.931915 -9.931756 -1.011024 -0.933679 -0.875731 -0.776330 -0.723950 -0.706453 -0.668340 -0.609764 -0.585845 -0.550821 -0.504029 -0.485628 -0.460927 -0.440259 -0.435300 -0.427788 -0.413784 -0.397240 -0.386897 -0.377649 -0.374284 -0.363288 -0.353021 -0.328147 -0.311881 -0.306693 -0.262262 -0.254615 -0.239031 -0.235691 -0.213279 -0.120752 -0.063127 -0.045497 0.018506 0.040254 0.080965 0.081187 0.089255 0.096239 0.108977 0.135349 0.138106 0.142378 0.156813 0.168397 0.170733 0.191453 0.192780 0.211785 0.221828 0.233419 0.245981 0.251241 0.255731 0.268584 0.276298 0.277392 0.299884 0.300050 0.304565 0.312812 0.324755 0.328389 0.336774 0.342405 0.359531 0.372795 0.392075 0.410482 0.411040 0.421081 0.423645 0.445319 0.453378 0.460355 0.470376 0.492109 0.536601 0.550785 0.573251 0.600201 0.619116 0.641093 0.653308 0.679934 0.696181 0.697475 0.733949 0.768055 0.796209 0.816913 0.831068 0.836745 0.871124 0.896624 0.916427 0.930892 0.963882 1.000048 1.017454 1.038495 1.072090 1.093600 1.119629 1.147018 1.196465 1.257058 1.294378 1.328247 1.402193 1.475797 1.637542 1.724976 22.260885 22.421170 22.496089 22.502407 22.503762 22.601299 22.660625 22.689074 22.730049 31.495427 41.496609 41.541220 29.116116 29.117296 22.046765 15.957043 15.958455 15.955346 15.955347 15.955513 15.954248 15.953804 15.953706 15.954134 2.487015 2.817268 1.822621 1.639817 1.698042 1.660712 1.663890 1.636561 1.557982 1.593719 1.657086 1.155076 1.449107 1.525500 1.351258 1.297646 1.902592 1.219337 1.663048 1.527098 1.057484 1.308216 1.457542 1.416775 2.183369 1.275707 2.306833 1.158969 1.425421 2.429602 1.882756 1.667302 1.422973 1.912920 1.938397 2.034081 1.174894 1.744583 1.281506 1.342874 1.324885 1.501062 1.398191 1.477246 1.705099 1.097163 1.321842 1.879836 1.204996 1.357982 1.182044 1.390231 1.269564 1.583615 1.398162 1.298276 1.416174 1.319318 1.384881 1.969715 1.953618 1.948049 1.338088 1.579750 1.910290 1.440394 1.637073 1.576572 2.356349 2.684070 1.481189 2.728065 1.518963 1.879760 1.492668 2.219616 2.065615 2.531544 2.217534 2.781975 2.875440 2.927485 2.065978 2.087314 2.166880 2.589965 2.122962 2.711077 2.382344 2.468006 2.703012 2.662625 2.658779 2.940358 2.805446 2.655734 2.870093 2.909502 2.867369 2.910161 2.924217 2.506047 2.615009 2.917293 2.716950 2.592273 2.903458 2.979055 2.707945 2.854315 2.871729 3.519279 5.059181 5.380934 57.411036 57.407134 57.405469 57.391633 57.400566 57.393714 57.397793 57.392874 57.387188 80.070132 105.849730 105.840952 5.502116369037D+02 PT658.600S 2017-06-21T15:17:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C H H H H H H H H H -0.241182 -0.223925 0.015268 0.474250 -0.243320 -0.305104 -0.329880 -0.349268 -0.371947 -0.354380 0.218849 -0.526234 0.264638 0.243289 0.250492 0.259352 0.248082 0.249909 0.241298 0.241487 0.238327 0.00000 -9.95165 -9.94883 -9.94867 -9.94220 -9.93478 -9.93191 -9.93176 -1.01102 -0.93368 -0.87573 -0.77633 -0.72395 -0.70645 -0.66834 -0.60976 -0.58585 -0.55082 -0.50403 -0.48563 -0.46093 -0.44026 -0.43530 -0.42779 -0.41378 -0.39724 -0.38690 -0.37765 -0.37428 -0.36329 -0.35302 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13243 0.85926 0.95365 0.89603 0.98496 1.16762 1.25478 0.17686 0.37286 0.47852 1.13254 0.85916 0.97696 0.85386 1.28354 1.06483 1.02560 0.42986 0.23841 0.38470 1.15983 0.83029 0.89724 0.74628 1.15991 0.93538 0.80689 0.27342 -0.09202 0.28329 1.17441 0.81400 0.76424 0.38454 0.91518 0.92435 0.75286 -0.13850 -0.27783 0.21039 1.17445 0.81393 0.76211 0.54943 0.91602 0.96204 0.71074 0.00187 0.12737 0.21690 1.17437 0.81401 0.75268 0.55809 0.93209 0.92959 0.75585 0.06068 0.08764 0.23701 1.17439 0.81402 0.75465 0.55609 0.92269 0.93910 0.75001 0.00468 0.15881 0.24494 1.17437 0.81401 0.75460 0.54990 0.89363 0.95180 0.77039 0.05080 0.11955 0.24374 1.17444 0.81414 0.76817 0.50470 0.90225 0.93146 0.74507 0.14728 0.13293 0.22343 1.17444 0.81417 0.76914 0.50113 0.94064 0.89461 0.74411 0.16839 0.10839 0.22050 1.17463 0.81395 0.80418 0.24207 0.88850 0.82269 0.73722 0.06004 0.05748 0.17454 1.17437 0.81432 0.75182 0.67239 0.67983 0.97116 0.97860 0.06693 0.19057 0.20391 0.50873 0.23181 0.51459 0.25580 0.51263 0.24974 0.51129 0.23741 0.51578 0.24024 0.51582 0.23870 0.50948 0.24725 0.50951 0.24736 0.51288 0.25279 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C H H H H H H H H H -0.276963 -0.249451 -0.000511 0.476352 -0.234865 -0.302005 -0.319382 -0.322808 -0.343856 -0.335522 0.224702 -0.503895 0.259464 0.229610 0.237633 0.251296 0.243986 0.245483 0.243274 0.243135 0.234322 0.00000 8.00893176e-01 3.81575503e-01 -5.55250039e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0357 0.9699 -0.0141 2.2549 -71.9663 -65.9782 -72.3567 9.2800 -0.2494 -0.0566 -1.8659 4.1222 -2.2563 9.2800 -0.2494 -0.0566 153.2933 3.3203 -3.5261 -36.2527 5.1883 -0.2271 5.2123 -2.3878 -1.7936 1.5030 -3663.6400 -416.3179 -81.2870 188.6970 -18.3734 -0.4258 4.0321 -15.8436 5.8377 -691.0890 -657.4778 -96.0157 3.3709 -6.8025 -9.9028 0 -552.8286617 4.837E-9 9.394E-5 -1.3872623,3.0647537,-1.6774914,6.8994355,-0.185439,-0.0420671 C01 [X(C9H9N1O2)] 0.8008932 0.3815755 -0.0055525 @ 0.000253331 -0.000186977 0.000015752 0.000071376 -0.000242347 -0.000003998 0.000033787 0.000038440 0.000010949 0.000159176 0.000005536 0.000009644 -0.000032539 -0.000089809 -0.000041697 -0.000089215 0.000066671 -0.000009882 -0.000077064 0.000002118 0.000018012 0.000034398 0.000002424 -0.000018065 -0.000069773 -0.000049002 0.000049849 -0.000000668 0.000014371 -0.000070952 -0.000079471 0.000361684 0.000014889 -0.000371734 0.000170502 -0.000028366 0.000011810 0.000012953 0.000019973 0.000052269 -0.000009190 0.000006993 0.000004358 -0.000014915 0.000003444 -0.000004175 0.000013237 0.000010913 0.000020054 0.000012219 -0.000018795 0.000005812 -0.000004803 0.000023336 0.000033381 -0.000053627 0.000001829 0.000032738 -0.000044574 0.000008349 0.000012150 -0.000004909 -0.000002176 154.10179999999997 AuxInfo=1/0/N:12,5,8,6,7,9,10,4,11,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:21OO1N2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s4;s5;s3s6;s3s7;s1s2s8;s1;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000098163 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,5,8,6,7,9,10,4,11,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:21OO1N2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s4;s5;s3s6;s3s7;s1s2s8;s1;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9851.inp" -scrdir="/scratch/" chk=000098163-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 000098163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000370 0.000094 0.014819 0.004398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.381517e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 607.7194373919 138 324 138 43 43 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,5,8,6,7,9,10,4,11,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:21OO1N2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s4;s5;s3s6;s3s7;s1s2s8;s1;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339093 0.000000 7.605305 7.274623 0.000000 4.894868 4.406436 2.872838 0.000000 3.641112 2.936937 4.342656 1.470637 0.000000 5.264694 5.362831 2.452161 1.424577 2.553940 0.000000 6.125788 5.217120 2.447702 1.422887 2.496735 2.427039 0.000000 2.359568 2.451712 5.298637 2.536239 1.366529 3.080991 3.789400 0.000000 6.665921 6.712348 1.370322 2.446090 3.822031 1.408795 2.760618 4.484390 0.000000 7.341908 6.605533 1.366680 2.451088 3.790650 2.767960 1.411711 4.982359 2.328968 0.000000 1.403256 1.256913 6.711697 3.872889 2.471629 4.556960 4.957606 1.479090 5.956487 6.260245 0.000000 1.481873 2.737313 9.023383 6.248058 4.896726 6.722082 7.390577 3.729202 8.127890 8.670761 2.438203 0.000000 3.991712 2.582650 4.910110 2.195473 1.099970 3.505579 2.670895 2.104526 4.641511 4.078939 2.628791 5.015978 0.000000 4.703715 5.270667 3.422865 2.200706 2.824148 1.094489 3.436600 2.831365 2.167256 3.861095 4.271414 6.185422 3.903676 0.000000 6.292678 4.983709 3.424677 2.190612 2.715823 3.432398 1.095780 4.082334 3.855642 2.177284 4.995131 7.417172 2.422910 4.366033 0.000000 2.462210 3.367232 5.282421 2.858185 2.169326 2.863734 4.257630 1.094331 4.241303 5.249348 2.194069 3.943260 3.107945 2.243172 4.774111 0.000000 7.203535 7.533015 2.090928 3.446478 4.727938 2.181384 3.855806 5.188203 1.095716 3.303440 6.665066 8.684244 5.627903 2.504623 4.950326 4.741332 0.000000 8.294482 7.357823 2.090125 3.450688 4.679261 3.863124 2.185171 5.943585 3.305640 1.095623 7.142775 9.575074 4.779952 4.955616 2.519794 6.291921 4.173308 0.000000 2.131573 2.715797 9.316711 6.509932 5.119778 7.097263 7.561655 4.083244 8.496554 8.876536 2.727415 1.103095 5.098421 6.643890 7.493950 4.435324 9.108494 9.732062 0.000000 2.131496 2.721795 9.316970 6.511382 5.122261 7.095582 7.565252 4.084317 8.494856 8.879106 2.730365 1.103113 5.103028 6.639775 7.499821 4.434203 9.105015 9.735850 1.796826 0.000000 2.058562 3.803763 9.624545 6.950431 5.690519 7.239949 8.180979 4.417064 8.622633 9.399127 3.319452 1.098789 5.946177 6.566387 8.306371 4.381388 9.065028 10.352368 1.816966 1.816835 0.000000 C9H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,5,8,6,7,9,10,4,11,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:21OO1N2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s4;s5;s3s6;s3s7;s1s2s8;s1;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 3.4309864 0.3419339 0.3115690 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= 4095 NPrTT= 21189 LenC2= 3705 LenP2D= 12850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.50D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.653431075796 -552.585608869756 0.067822206039 -552.745399302640 -0.159790432884 -552.778023794207 -0.032624491567 -552.824414746343 -0.046390952136 -552.828436047901 -0.004021301558 -552.828639972752 -0.000203924851 -552.828678314355 -0.000038341602 -552.828690074373 -0.000011760019 -552.828667488558 0.000022585815 -552.828667239325 0.000000249233 -552.828667613918 -0.000000374593 -552.828667614395 -0.000000000478 -552.828667631271 -0.000000016876 -552.828667632495 -0.000000001223 -552.828667632566 -0.000000000072 -552.828667632589 -0.000000000022 -552.828667632589 0.000000000000 -552.828667633 18 5.502115976458e+02 -2.505038363738e+03 7.942786610677e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347537. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.19D-15 1.52D-09 XBig12= 5.95D+02 2.13D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 1.83D+02 3.28D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 1.18D+00 1.57D-01. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 1.57D-03 6.28D-03. 48 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 3.05D-07 8.85D-05. 9 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 8.62D-12 3.73D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 8.44D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 311 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.891 6.269 108.840 -0.015 -0.018 49.391 384.088 19.905 242.755 -0.023 0.018 71.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT610.700S 2017-06-21T15:20:49.000+02:00 -18.81382 -18.76404 -14.01114 -10.03459 -9.95476 -9.95165 -9.94883 -9.94867 -9.94220 -9.93478 -9.93192 -9.93176 -1.01102 -0.93368 -0.87573 -0.77633 -0.72395 -0.70645 -0.66834 -0.60976 -0.58585 -0.55082 -0.50403 -0.48563 -0.46093 -0.44026 -0.43530 -0.42779 -0.41378 -0.39724 -0.38690 -0.37765 -0.37429 -0.36329 -0.35302 -0.32815 -0.31188 -0.30669 -0.26226 -0.25461 -0.23903 -0.23569 -0.21328 -0.12075 -0.06313 -0.04550 0.01850 0.04025 0.08096 0.08119 0.08925 0.09624 0.10897 0.13534 0.13810 0.14238 0.15681 0.16840 0.17073 0.19145 0.19278 0.21178 0.22183 0.23342 0.24596 0.25124 0.25573 0.26858 0.27630 0.27738 0.29987 0.30005 0.30456 0.31281 0.32475 0.32838 0.33678 0.34240 0.35952 0.37278 0.39206 0.41048 0.41104 0.42108 0.42364 0.44531 0.45337 0.46036 0.47038 0.49211 0.53660 0.55078 0.57325 0.60020 0.61911 0.64110 0.65331 0.67994 0.69619 0.69747 0.73395 0.76806 0.79621 0.81691 0.83107 0.83675 0.87112 0.89662 0.91642 0.93089 0.96388 1.00004 1.01745 1.03849 1.07209 1.09360 1.11962 1.14701 1.19647 1.25705 1.29437 1.32824 1.40218 1.47579 1.63754 1.72497 22.26088 22.42117 22.49609 22.50241 22.50376 22.60130 22.66062 22.68907 22.73005 31.49542 41.49661 41.54122 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C H H H H H H H H H -0.276962 -0.249448 -0.000494 0.476339 -0.234859 -0.301991 -0.319377 -0.322807 -0.343873 -0.335542 0.224689 -0.503880 0.259467 0.229612 0.237635 0.251298 0.243989 0.245485 0.243270 0.243130 0.234319 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.276962 -0.249448 -0.000494 0.476339 0.024607 -0.072379 -0.081742 -0.071509 -0.099883 -0.090058 0.224689 0.216839 0.00000 -8.04225744e-01 -3.74486769e-01 -1.28919123e-03 2.07891429e+02 6.26918575e+00 1.08839545e+02 -1.49924151e-02 -1.81452441e-02 4.93911209e+01 -8.0748 -3.9681 0.0007 0.0008 0.0009 6.3749 35.8165 61.0025 77.4137 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.8776 60.7281 77.4129 78.5399 111.0076 207.9864 220.6746 257.5892 275.8400 321.5411 367.1914 490.7560 510.7053 560.4482 661.2533 674.6764 681.6466 744.8638 814.5486 823.1858 876.4084 899.9399 901.3769 959.3775 966.3576 977.2222 982.8670 1010.6472 1060.6966 1086.2948 1112.1379 1133.1725 1147.8685 1208.9097 1228.9582 1288.2181 1305.1983 1315.2128 1341.7855 1406.4692 1421.6196 1450.2698 1461.7818 1467.7235 1544.3739 1583.3973 1617.1815 1651.5995 3004.0165 3104.9838 3105.5117 3130.9408 3134.7322 3150.0209 3153.2279 3160.4635 3164.4832 3.3615 1.3387 2.9579 4.7777 3.9414 5.1060 2.8736 6.3568 4.2949 4.6892 2.4653 4.5933 3.1010 7.4321 6.9848 5.1474 5.4408 3.1051 5.7118 1.4673 1.3277 4.8800 1.8380 7.0642 1.3581 1.4930 5.8931 1.1726 2.2172 1.6341 1.2674 3.4146 1.4497 1.5362 1.3376 3.3273 1.5857 3.4024 1.2983 1.9937 1.1919 1.0500 1.0530 1.9992 6.7765 5.4493 10.2205 5.8473 1.0296 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