Gaussian 09 GINC-KIMIK2077 CBGUSER 000066286 EM64L-G09RevD.01 31-May-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 124.09570000000001 0 1 AuxInfo=1/0/N:7,9,8,6,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.1/rA:20O1C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s5;s6s8;s1s4;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8883.inp" -scrdir="/scratch/" chk=000066286.chk nprocshared=4 mem=3GB #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 000066286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 10 3 4 5 6 7 10 11 12 8 13 9 14 15 16 17 9 18 19 20 1.2267 1.395 1.4934 1.395 1.3949 1.4936 1.5121 1.0945 1.0975 1.3948 1.0869 1.3949 1.0869 1.0948 1.0947 1.0958 1.3948 1.0861 1.0861 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 4 2 2 6 2 2 2 10 10 11 2 2 8 3 3 9 3 3 3 15 15 16 5 5 9 6 6 8 1 1 4 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 4 5 5 6 7 7 10 11 12 11 12 12 8 13 13 9 14 14 15 16 17 16 17 17 9 18 18 8 19 19 4 20 20 120.9596 119.9994 119.041 119.9892 120.9772 119.0336 113.9408 112.1453 109.7333 108.2582 106.8777 105.4108 120.0072 120.8217 119.171 120.0048 120.9498 119.0453 110.5591 111.1085 111.5196 109.6549 107.2092 106.6375 119.9921 120.0145 119.9934 120.0073 120.0107 119.982 124.6293 120.4341 114.9356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 4 4 5 5 3 3 3 5 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 2 2 11 11 12 12 2 2 13 13 3 3 14 14 5 5 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 6 7 6 7 10 11 12 10 11 12 8 13 8 13 9 14 9 14 15 16 17 15 16 17 1 20 1 20 1 20 9 18 9 18 8 19 8 19 6 19 6 19 -179.9987 -0.037 -0.008 179.9537 -90.0056 33.4155 150.2098 90.0037 -146.5752 -29.781 0.0089 179.854 179.9998 -0.1552 0.0048 179.9318 -179.9576 -0.0307 -67.8284 54.1676 172.9918 112.1337 -125.8703 -7.0461 2.9389 -177.4301 -122.5668 57.0642 124.3222 -56.0468 -0.0067 179.9595 -179.8543 0.1119 -0.0026 179.9891 -179.9309 0.0608 0.0035 -179.9882 -179.9627 0.0456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 3145 LenP2D= 11505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.12D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00292 0.00704 0.01624 0.01837 0.02149 0.02151 0.02156 0.02157 0.02159 0.02169 0.02252 0.04051 0.04884 0.06364 0.07140 0.07288 0.09848 0.14108 0.15472 0.15819 0.15973 0.15990 0.16000 0.16020 0.16047 0.16281 0.21395 0.21857 0.22004 0.22616 0.24436 0.24521 0.27497 0.30829 0.32971 0.33352 0.33810 0.33920 0.34212 0.34252 0.34538 0.34828 0.35175 0.35248 0.35265 0.36359 0.42243 0.43889 0.46476 0.46507 0.46779 0.51451 0.91196 RFO step: Lambda=-1.96190121D-08. 1 2 0.00101742 0.00000076 0.00000059 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.36348 2.69854 2.86796 2.67782 2.67906 2.86973 2.89128 2.10410 2.09645 2.66835 2.07385 2.66947 2.07265 2.09252 2.08931 2.08480 2.66819 2.07023 2.07078 2.12267 2.12318 2.08440 2.07561 2.06880 2.12463 2.08972 2.04362 1.95021 1.93422 1.83674 1.85575 1.82777 2.11921 2.07906 2.08492 2.12378 2.07378 2.08562 1.95872 1.93170 1.93641 1.87386 1.87667 1.88334 2.08251 2.09738 2.10329 2.08766 2.09490 2.10063 2.20714 2.10323 1.97276 -3.14044 0.01025 0.00463 -3.12787 -1.26299 0.85674 2.88801 1.87515 -2.28831 -0.25703 0.00054 3.14096 -3.13768 0.00275 -0.00706 3.13876 3.12563 -0.01174 -0.89394 1.19910 -2.99384 2.25685 -1.93330 0.15695 0.12632 -3.02734 -2.05161 1.07791 2.29864 -0.85502 -0.00346 3.14031 3.13930 -0.00011 0.00421 -3.13917 3.14155 -0.00183 0.00112 -3.13869 3.14052 0.00072 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00008 0.00002 -0.00018 -0.00004 -0.00001 -0.00009 0.00011 -0.00004 0.00000 -0.00005 -0.00002 -0.00004 -0.00003 -0.00004 0.00002 -0.00003 -0.00005 -0.00001 -0.00001 -0.00004 -0.00007 -0.00002 0.00009 -0.00001 0.00010 -0.00009 -0.00013 0.00029 0.00006 0.00004 -0.00021 -0.00006 0.00002 -0.00007 0.00004 0.00000 0.00000 0.00000 0.00006 0.00003 0.00007 -0.00003 0.00001 -0.00015 0.00000 0.00004 -0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00002 -0.00020 -0.00007 -0.00011 0.00002 0.00048 0.00068 0.00082 0.00039 0.00058 0.00073 0.00003 0.00017 0.00012 0.00027 0.00006 0.00005 -0.00007 -0.00007 0.00100 0.00102 0.00089 0.00112 0.00114 0.00102 -0.00082 -0.00050 -0.00114 -0.00083 -0.00101 -0.00070 0.00010 -0.00005 -0.00004 -0.00019 0.00007 0.00003 0.00008 0.00003 -0.00015 -0.00011 0.00000 0.00004 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00003 0.00003 -0.00001 0.00004 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00005 0.00005 0.00014 0.00002 -0.00003 0.00002 -0.00015 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00007 -0.00004 0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00008 0.00003 -0.00011 0.00022 0.00012 0.00004 -0.00005 0.00090 0.00105 0.00103 0.00108 0.00123 0.00120 0.00001 -0.00007 -0.00016 -0.00024 -0.00005 -0.00006 0.00004 0.00004 0.00028 0.00036 0.00035 0.00019 0.00027 0.00025 -0.00111 -0.00134 -0.00125 -0.00148 -0.00118 -0.00141 -0.00005 0.00006 0.00002 0.00013 0.00001 -0.00001 0.00002 0.00000 0.00004 0.00006 -0.00007 -0.00005 -0.00009 0.00004 -0.00018 -0.00002 -0.00001 -0.00006 0.00014 -0.00005 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00009 -0.00003 0.00012 -0.00001 0.00005 -0.00004 0.00001 0.00031 0.00003 0.00006 -0.00036 -0.00007 0.00003 -0.00005 0.00001 0.00001 0.00001 -0.00002 0.00007 0.00009 0.00003 -0.00001 -0.00002 -0.00018 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00006 0.00003 -0.00009 0.00002 0.00005 -0.00006 -0.00003 0.00139 0.00173 0.00185 0.00147 0.00181 0.00193 0.00004 0.00011 -0.00004 0.00003 0.00000 -0.00001 -0.00003 -0.00004 0.00128 0.00138 0.00124 0.00131 0.00141 0.00127 -0.00193 -0.00185 -0.00239 -0.00231 -0.00218 -0.00210 0.00005 0.00001 -0.00002 -0.00006 0.00008 0.00002 0.00010 0.00003 -0.00011 -0.00005 -0.00007 -0.00001 2.36339 2.69859 2.86777 2.67780 2.67905 2.86967 2.89141 2.10404 2.09649 2.66833 2.07384 2.66945 2.07263 2.09249 2.08932 2.08478 2.66816 2.07021 2.07077 2.12265 2.12309 2.08436 2.07573 2.06879 2.12468 2.08969 2.04363 1.95052 1.93424 1.83680 1.85539 1.82769 2.11924 2.07901 2.08493 2.12379 2.07378 2.08560 1.95879 1.93180 1.93645 1.87385 1.87665 1.88316 2.08251 2.09740 2.10328 2.08766 2.09491 2.10061 2.20720 2.10326 1.97267 -3.14042 0.01030 0.00457 -3.12791 -1.26160 0.85847 2.88986 1.87662 -2.28649 -0.25511 0.00058 3.14107 -3.13772 0.00278 -0.00706 3.13875 3.12560 -0.01178 -0.89266 1.20048 -2.99260 2.25816 -1.93189 0.15822 0.12439 -3.02919 -2.05400 1.07561 2.29645 -0.85713 -0.00341 3.14032 3.13928 -0.00017 0.00429 -3.13915 -3.14154 -0.00179 0.00101 -3.13873 3.14045 0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.005580 0.001017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.014950e-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 R20 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 10 3 4 5 6 7 10 11 12 8 13 9 14 15 16 17 9 18 19 20 1.2507 1.428 1.5177 1.417 1.4177 1.5186 1.53 1.1134 1.1094 1.412 1.0974 1.4126 1.0968 1.1073 1.1056 1.1032 1.4119 1.0955 1.0958 1.1233 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 4 2 2 6 2 2 2 10 10 11 2 2 8 3 3 9 3 3 3 15 15 16 5 5 9 6 6 8 1 1 4 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 4 5 5 6 7 7 10 11 12 11 12 12 8 13 13 9 14 14 15 16 17 16 17 17 9 18 18 8 19 19 4 20 20 121.649 119.4271 118.9236 118.5333 121.7324 119.7323 117.0909 111.7388 110.8224 105.2377 106.3267 104.7234 121.4216 119.1213 119.4571 121.6836 118.8188 119.4972 112.2261 110.6785 110.9483 107.3641 107.5254 107.9073 119.3193 120.1708 120.5098 119.614 120.0287 120.3572 126.4597 120.506 113.0308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 4 4 5 5 3 3 3 5 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 2 2 11 11 12 12 2 2 13 13 3 3 14 14 5 5 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 6 7 6 7 10 11 12 10 11 12 8 13 8 13 9 14 9 14 15 16 17 15 16 17 1 20 1 20 1 20 9 18 9 18 8 19 8 19 6 19 6 -179.9337 0.5871 0.2652 -179.2139 -72.3639 49.0877 165.471 107.4382 -131.1103 -14.727 0.0309 179.9639 -179.7756 0.1574 -0.4047 179.8374 179.0852 -0.6727 -51.2191 68.7034 -171.5342 129.3078 -110.7697 8.9928 7.2376 -173.4539 -117.5488 61.7598 131.7022 -48.9893 -0.1984 179.9263 179.8688 -0.0065 0.2412 -179.8611 -180.0025 -0.1048 0.0639 -179.8334 179.9388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:7,9,8,6,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.1/rA:20O1C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s5;s6s8;s1s4;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.838220 0.000000 3.462074 1.394962 0.000000 2.428847 1.493426 2.513891 0.000000 3.480940 1.394950 2.416128 2.489735 0.000000 4.469463 2.415971 1.394914 3.791629 2.789654 0.000000 3.763759 2.514253 1.493589 2.931975 3.792042 2.489751 0.000000 4.484122 2.416097 2.789980 3.775704 1.394817 2.416026 4.283429 0.000000 4.902678 2.789693 2.416066 4.282981 2.415811 1.394851 3.775781 1.394832 0.000000 1.226650 2.519845 3.364511 1.512128 3.339059 4.592214 3.568907 4.573620 5.087901 0.000000 3.121194 2.158851 2.705112 1.094522 3.354347 4.070045 2.604451 4.527627 4.811985 2.126397 0.000000 3.115616 2.131114 3.362695 1.097501 2.612471 4.511740 3.927618 3.984165 4.757953 2.110610 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5.242794 0.000000 3.122381 2.189695 2.842452 1.113440 3.336932 4.194036 2.867433 4.555394 4.897398 2.115683 0.000000 3.202031 2.175096 3.475056 1.109394 2.621472 4.612786 4.098042 4.028116 4.844523 2.127430 1.760223 0.000000 4.214853 2.173932 3.447871 2.710447 1.097433 3.898869 4.744788 2.173082 3.430369 3.705073 3.587949 2.345215 0.000000 5.127979 3.437671 2.170691 4.738452 3.898234 1.096797 2.723173 3.433113 2.173527 5.388587 4.939497 5.585513 4.995666 0.000000 3.710468 2.862585 2.191900 2.893797 4.216281 3.337292 1.107313 4.915952 4.560684 3.417230 2.337091 3.897900 4.964359 3.580452 0.000000 2.614869 2.951021 2.171246 3.113880 4.256831 3.211194 1.105617 4.873612 4.449608 2.954467 3.105194 4.220370 5.045085 3.396678 1.783053 0.000000 4.296810 3.479866 2.172837 4.104503 4.627295 2.629760 1.103228 4.862825 4.040313 4.471306 3.898334 5.160062 5.600193 2.349578 1.782970 1.785943 0.000000 5.783069 3.456468 3.950530 4.707105 2.179189 3.438866 5.468720 1.095518 2.182737 5.664116 5.467717 4.699468 2.502313 4.343680 5.992861 5.947863 5.937699 0.000000 6.142858 3.938025 3.459038 5.455083 3.434934 2.178444 4.718098 2.181351 1.095811 6.307821 5.973445 5.918828 4.341286 2.501054 5.469243 5.322573 4.710196 2.521936 0.000000 2.062107 3.570466 4.370593 2.224262 4.471676 5.702373 4.286455 5.787018 6.307124 1.123268 2.507751 2.441743 4.400193 6.457928 4.095268 3.817038 5.354949 6.577431 7.383474 0.000000 2.2224172 1.0270839 0.8221905 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 3141 LenP2D= 11449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.72D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -423.378382371053 -423.378988334940 -0.000605963887 -423.531709140041 -0.152720805101 -423.557725070816 -0.026015930775 -423.592539440387 -0.034814369571 -423.593006837668 -0.000467397282 -423.593127334032 -0.000120496363 -423.593133257362 -0.000005923330 -423.593206973466 -0.000073716104 -423.593207056020 -0.000000082554 -423.593207133951 -0.000000077931 -423.593207147717 -0.000000013766 -423.593207155104 -0.000000007387 -423.593207155604 -0.000000000500 -423.593207155627 -0.000000000023 -423.593207155646 -0.000000000019 -423.593207156 16 4.220484758352e+02 -1.971271812494e+03 6.331334365400e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27409504. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04886532e-01 -2.52503967e-01 -1.08730479e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.005288315 0.003497087 0.037530377 0.007140713 0.006142325 -0.008584811 -0.001037444 -0.015930774 0.004945852 0.001235826 0.004243539 -0.003031279 -0.002622444 0.007683402 -0.000110292 -0.008878034 -0.000257233 0.002998629 0.001467075 -0.007816905 0.002738309 -0.005937688 0.011571714 0.000931584 -0.011880062 0.000663681 0.003894150 0.004041140 -0.004609458 -0.022279929 0.004300768 -0.007034777 -0.004195991 0.003475450 0.005372134 -0.005817157 0.004385258 0.004763109 -0.002459467 -0.000732630 -0.006355050 0.001443018 0.005063890 -0.004102139 -0.006707981 0.007696973 -0.001366737 0.000668098 -0.003378697 -0.003198881 0.001485284 -0.003371067 0.005809303 0.000356614 -0.006450285 0.000320329 0.002262385 0.010769573 0.000605330 -0.006067395 0.037530377 0.007825112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -423.600485174966 -423.600501904367 -0.000016729401 -423.600502043209 -0.000000138842 -423.600502027962 0.000000015247 -423.600502120889 -0.000000092927 -423.600502121894 -0.000000001005 -423.600502121989 -0.000000000095 -423.600502122000 -0.000000000011 -423.600502121992 0.000000000008 -423.600502122 9 4.214000211795e+02 -1.955009590635e+03 6.253886332233e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27407886. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -18.773835 -9.997383 -9.922615 -9.915811 -9.914507 -9.903985 -9.902894 -9.902349 -9.900147 -9.889163 -0.965951 -0.780887 -0.717423 -0.694723 -0.652871 -0.615314 -0.550703 -0.533315 -0.501442 -0.447262 -0.434422 -0.427625 -0.401633 -0.382366 -0.379011 -0.367808 -0.361561 -0.352948 -0.339908 -0.322176 -0.309607 -0.296284 -0.295639 -0.224749 -0.215349 -0.206645 -0.080871 -0.036228 -0.031800 0.082746 0.087740 0.094664 0.109678 0.119260 0.127304 0.135825 0.141250 0.145639 0.155307 0.162660 0.177855 0.189100 0.191921 0.212285 0.230376 0.243069 0.258305 0.274353 0.279598 0.295962 0.317136 0.322340 0.330085 0.335669 0.352052 0.369124 0.372409 0.373175 0.379391 0.387238 0.391761 0.414040 0.418445 0.432262 0.446042 0.470900 0.475608 0.500217 0.527941 0.533105 0.559682 0.569618 0.620199 0.622360 0.642401 0.667354 0.706476 0.726630 0.735756 0.806719 0.816665 0.857649 0.900775 0.934710 0.946302 0.969833 1.010565 1.028925 1.059006 1.084931 1.089354 1.126269 1.148238 1.188397 1.215622 1.253483 1.292755 1.366699 1.467238 1.637969 22.295591 22.443674 22.541045 22.578305 22.626571 22.641525 22.678171 22.689006 22.790837 41.497932 29.117328 15.956953 15.954769 15.955584 15.955652 15.954913 15.955853 15.956110 15.954959 15.955672 2.688736 1.480334 1.505177 1.512415 1.608288 1.490506 1.496803 1.412433 1.523420 1.107669 1.235732 1.147929 1.417519 1.364414 1.614865 1.157374 1.287112 1.584597 1.191205 1.671864 1.029263 1.466510 1.399873 1.458078 1.342762 1.787340 1.982368 1.423704 1.406552 1.188352 1.391420 1.262225 1.349821 1.222164 1.185754 1.165318 1.194223 1.076335 1.164377 0.999839 1.059401 1.423611 1.237101 1.036832 1.128904 1.030109 1.269422 1.209748 1.401870 1.382788 1.539466 1.672445 1.941062 1.985449 1.527383 1.410767 1.884934 1.686430 1.806268 2.113817 2.046479 1.607106 1.695897 1.742350 2.213418 2.186097 1.942996 2.288971 2.472334 2.033948 2.107036 2.006394 2.053062 2.558184 2.733723 2.237779 2.769432 2.542449 2.590969 2.606737 2.569464 2.778904 3.004724 2.898152 3.024673 2.899893 3.045583 2.955328 2.710298 2.721006 2.651017 2.667135 2.561716 2.719814 2.776777 2.660929 2.701421 2.748941 2.922283 4.938983 57.412262 57.400126 57.408796 57.405937 57.394155 57.403614 57.392427 57.389459 57.383202 105.847002 4.214000211795D+02 PT1031.500S 2017-05-31T00:13:05.000+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 O C C C C C C C C C H H H H H H H H H H -0.162289 0.399848 0.328062 -0.662433 -0.398158 -0.428032 -0.846896 -0.247075 -0.235171 -0.065813 0.253084 0.250004 0.236124 0.238980 0.227026 0.240493 0.236732 0.230418 0.230810 0.174285 0.00000 -9.90399 -9.90289 -9.90235 -9.90015 -9.88916 -0.96595 -0.78089 -0.71742 -0.69472 -0.65287 -0.61531 -0.55070 -0.53332 -0.50144 -0.44726 -0.43442 -0.42763 -0.40163 -0.38237 -0.37901 -0.36781 -0.36156 -0.35295 -0.33991 -0.32218 -0.30961 -0.29628 -0.29564 -0.22475 -0.21535 -0.20664 -0.08087 -0.03623 -0.03180 0.08275 0.08774 0.09466 0.10968 0.11926 0.12730 0.13583 0.14125 0.14564 0.15531 0.16266 0.17785 0.18910 0.19192 0.21228 0.23038 0.24307 0.25830 0.27435 0.27960 0.29596 0.31714 0.32234 0.33009 0.33567 0.35205 0.36912 0.37241 0.37317 0.37939 0.38724 0.39176 0.41404 0.41844 0.43226 0.44604 0.47090 0.47561 0.50022 0.52794 0.53311 0.55968 0.56962 0.62020 0.62236 0.64240 0.66735 0.70648 0.72663 0.73576 0.80672 0.81666 0.85765 0.90078 0.93471 0.94630 0.96983 1.01057 1.02892 1.05901 1.08493 1.08935 1.12627 1.14824 1.18840 1.21562 1.25348 1.29275 1.36670 1.46724 1.63797 22.29559 22.44367 22.54105 22.57831 22.62657 22.64153 22.67817 22.68901 22.79084 41.49793 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 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 -18.77384 -9.99738 -9.92261 -9.91581 -9.91451 -9.90399 -9.90289 -9.90235 -9.90015 -9.88916 -0.96595 -0.78089 -0.71742 -0.69472 -0.65287 -0.61531 -0.55070 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1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13258 0.85912 0.98188 0.86386 1.35374 0.93196 1.07017 0.44159 0.33658 0.21166 1.17438 0.81397 0.75308 0.40639 0.87021 0.91424 0.80151 -0.08928 -0.16916 0.12464 1.17442 0.81392 0.75773 0.40992 0.89839 0.89325 0.77796 -0.06989 -0.12422 0.15341 1.17424 0.81410 0.72391 0.72626 0.87875 0.92384 0.89562 0.09218 0.24322 0.16851 1.17440 0.81405 0.75420 0.53718 0.90507 0.91710 0.78737 0.11082 0.15601 0.25563 1.17440 0.81405 0.75394 0.53842 0.89921 0.92519 0.78540 0.09161 0.18002 0.24106 1.17418 0.81429 0.72175 0.74098 0.92741 0.88298 0.92490 0.24290 0.17504 0.22409 1.17441 0.81417 0.75472 0.52200 0.90094 0.92480 0.78155 0.05484 0.10479 0.20662 1.17442 0.81416 0.75589 0.52533 0.91848 0.90624 0.77860 0.15531 -0.02033 0.22459 1.17472 0.81400 0.80028 0.46632 0.95286 0.64210 0.85428 0.13208 0.16354 0.04221 0.50195 0.25891 0.50651 0.24690 0.51724 0.25691 0.51684 0.25369 0.50971 0.28014 0.50553 0.22838 0.51179 0.26083 0.51614 0.25669 0.51612 0.25734 0.51067 0.32150 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C C C H H H H H H H H H H -0.183149 0.400020 0.315104 -0.640616 -0.411829 -0.403312 -0.828519 -0.238832 -0.232678 -0.042389 0.239138 0.246588 0.225849 0.229471 0.210145 0.266097 0.227383 0.227168 0.226537 0.167825 0.00000 3.71544312e-02 5.00313853e-02 -1.07251413e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0944 0.1272 -2.7261 2.7307 -55.0485 -53.3802 -64.0204 0.9143 -10.0072 -1.3850 2.4346 4.1028 -6.5374 0.9143 -10.0072 -1.3850 -9.7700 17.9268 0.4152 -4.8366 11.4994 -9.5320 -2.2584 3.9275 0.9782 1.7904 -1123.0702 -541.9447 -221.0164 50.1298 -57.2707 45.1825 18.1042 7.3642 34.3526 -276.7909 -260.9399 -130.4806 8.9085 1.0200 19.0251 0 -423.6005021 4.379E-9 1.684E-5 1.81003,3.0503531,-4.8603832,0.6797728,-7.4400813,-1.0297278 C01 [X(C9H10O1)] 0.0371544 0.0500314 -1.0725141 @ 0.000008308 0.000015522 -0.000052412 0.000023551 0.000015129 -0.000002128 -0.000013312 -0.000001178 0.000001473 -0.000034042 -0.000049011 -0.000011483 0.000006054 -0.000001233 -0.000005108 0.000009800 -0.000015274 -0.000007438 0.000019997 0.000019704 -0.000002497 -0.000011440 -0.000001241 -0.000001247 -0.000005893 0.000012509 0.000003303 0.000008780 -0.000009247 0.000070215 0.000003393 0.000026822 -0.000008732 0.000009961 0.000013689 0.000018432 -0.000004057 0.000000447 0.000008751 -0.000004481 0.000007902 -0.000003643 -0.000014158 -0.000001569 -0.000003296 -0.000011170 -0.000018933 -0.000002939 0.000008786 -0.000002703 -0.000000331 0.000001170 -0.000001967 0.000002418 0.000003114 0.000003175 -0.000000502 -0.000004363 -0.000012544 -0.000002839 124.09570000000001 AuxInfo=1/0/N:7,9,8,6,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.1/rA:20O1C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s5;s6s8;s1s4;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000066286 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:7,9,8,6,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.1/rA:20O1C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s5;s6s8;s1s4;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9474.inp" -scrdir="/scratch/" chk=000066286-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 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 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 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 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| 0.000080 0.000028 0.016696 0.005918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.648550e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 484.6204413996 120 280 120 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:7,9,8,6,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.1/rA:20O1C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s5;s6s8;s1s4;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.988044 0.000000 3.367918 1.428006 0.000000 2.485849 1.517657 2.572320 0.000000 3.919192 1.417039 2.456745 2.528143 0.000000 4.487796 2.446043 1.417696 3.854548 2.801438 0.000000 3.352187 2.574192 1.518598 3.023082 3.863017 2.539973 0.000000 4.921444 2.467404 2.855038 3.841020 1.412028 2.441377 4.373212 0.000000 5.158898 2.842257 2.471655 4.359274 2.437202 1.412623 3.852039 1.411945 0.000000 1.250699 2.599823 3.333684 1.529998 3.579793 4.625385 3.395977 4.814630 5.242794 0.000000 3.122382 2.189695 2.842453 1.113439 3.336932 4.194037 2.867433 4.555393 4.897398 2.115683 0.000000 3.202032 2.175096 3.475056 1.109394 2.621472 4.612786 4.098042 4.028116 4.844523 2.127431 1.760223 0.000000 4.214853 2.173931 3.447870 2.710447 1.097433 3.898869 4.744787 2.173082 3.430369 3.705073 3.587949 2.345215 0.000000 5.127980 3.437671 2.170692 4.738453 3.898234 1.096797 2.723173 3.433113 2.173527 5.388587 4.939497 5.585513 4.995666 0.000000 3.710467 2.862586 2.191901 2.893797 4.216282 3.337293 1.107313 4.915952 4.560685 3.417230 2.337092 3.897900 4.964359 3.580452 0.000000 2.614869 2.951021 2.171247 3.113881 4.256832 3.211195 1.105618 4.873612 4.449609 2.954467 3.105195 4.220370 5.045085 3.396679 1.783053 0.000000 4.296810 3.479866 2.172837 4.104503 4.627295 2.629760 1.103228 4.862824 4.040313 4.471306 3.898334 5.160061 5.600192 2.349578 1.782970 1.785943 0.000000 5.783070 3.456468 3.950529 4.707104 2.179190 3.438866 5.468720 1.095519 2.182736 5.664116 5.467717 4.699468 2.502313 4.343680 5.992862 5.947864 5.937699 0.000000 6.142858 3.938024 3.459038 5.455083 3.434934 2.178443 4.718097 2.181351 1.095811 6.307821 5.973444 5.918827 4.341286 2.501053 5.469243 5.322574 4.710196 2.521936 0.000000 2.062108 3.570467 4.370593 2.224262 4.471676 5.702373 4.286455 5.787018 6.307124 1.123268 2.507751 2.441743 4.400193 6.457928 4.095268 3.817039 5.354949 6.577431 7.383474 0.000000 C9H10O 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 0 124.09570000000001 AuxInfo=1/0/N:7,9,8,6,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.1/rA:20O1C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s5;s6s8;s1s4;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 2.2224171 1.0270839 0.8221906 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= 3240 NPrTT= 16530 LenC2= 3141 LenP2D= 11449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.72D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -423.398847783321 -423.377102051409 0.021745731912 -423.538336992958 -0.161234941550 -423.566714820507 -0.028377827549 -423.599660386294 -0.032945565787 -423.600464933985 -0.000804547691 -423.600557007241 -0.000092073256 -423.600567005374 -0.000009998133 -423.600520942451 0.000046062923 -423.600520924674 0.000000017777 -423.600521121945 -0.000000197271 -423.600521153914 -0.000000031969 -423.600521165525 -0.000000011612 -423.600521165898 -0.000000000373 -423.600521165992 -0.000000000093 -423.600521166007 -0.000000000015 -423.600521166 16 4.213999343343e+02 -1.955009489660e+03 6.253885927605e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27408086. IVT= 63430 IEndB= 63430 NGot= 402653184 MDV= 376232325 LenX= 376232325 LenY= 376217484 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27405566. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.80D-15 1.59D-09 XBig12= 1.91D+02 7.52D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.80D-15 1.59D-09 XBig12= 4.22D+01 1.91D+00. 60 vectors produced by pass 2 Test12= 4.80D-15 1.59D-09 XBig12= 1.76D-01 6.05D-02. 60 vectors produced by pass 3 Test12= 4.80D-15 1.59D-09 XBig12= 5.26D-05 9.12D-04. 35 vectors produced by pass 4 Test12= 4.80D-15 1.59D-09 XBig12= 8.26D-09 1.53D-05. 4 vectors produced by pass 5 Test12= 4.80D-15 1.59D-09 XBig12= 1.11D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 4.80D-15 1.59D-09 XBig12= 5.86D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 281 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.234 -1.727 100.866 12.560 4.758 63.075 202.324 -2.818 196.201 32.201 17.744 118.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT535S 2017-05-31T00:16:15.000+02:00 -18.77384 -9.99739 -9.92262 -9.91581 -9.91451 -9.90399 -9.90289 -9.90235 -9.90015 -9.88917 -0.96595 -0.78089 -0.71742 -0.69472 -0.65287 -0.61531 -0.55070 -0.53332 -0.50144 -0.44726 -0.43443 -0.42762 -0.40163 -0.38237 -0.37901 -0.36781 -0.36156 -0.35295 -0.33991 -0.32218 -0.30961 -0.29628 -0.29564 -0.22475 -0.21535 -0.20664 -0.08088 -0.03624 -0.03179 0.08274 0.08774 0.09466 0.10968 0.11926 0.12730 0.13581 0.14125 0.14563 0.15530 0.16265 0.17784 0.18910 0.19191 0.21226 0.23037 0.24306 0.25830 0.27433 0.27960 0.29596 0.31715 0.32234 0.33008 0.33567 0.35204 0.36910 0.37240 0.37317 0.37939 0.38720 0.39176 0.41403 0.41841 0.43226 0.44605 0.47094 0.47558 0.50021 0.52792 0.53308 0.55965 0.56962 0.62015 0.62234 0.64234 0.66733 0.70649 0.72666 0.73574 0.80671 0.81664 0.85766 0.90078 0.93470 0.94632 0.96982 1.01055 1.02895 1.05900 1.08491 1.08935 1.12629 1.14823 1.18839 1.21560 1.25349 1.29275 1.36669 1.46722 1.63796 22.29559 22.44367 22.54105 22.57831 22.62657 22.64152 22.67817 22.68901 22.79084 41.49793 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 O C C C C C C C C C H H H H H H H H H H -0.183084 0.399888 0.315104 -0.640457 -0.411765 -0.403251 -0.828567 -0.238868 -0.232692 -0.042526 0.239124 0.246576 0.225806 0.229444 0.210166 0.266132 0.227395 0.227184 0.226564 0.167829 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.183084 0.399888 0.315104 -0.154758 -0.185959 -0.173808 -0.124874 -0.011685 -0.006128 0.125303 0.00000 -4.91568779e-02 -2.51411412e-01 -1.04329833e+00 1.16233925e+02 -1.72695514e+00 1.00865554e+02 1.25595831e+01 4.75809479e+00 6.30747637e+01 -10.7589 -8.2849 0.0004 0.0008 0.0008 12.0507 53.6183 99.4093 113.9711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.4955 99.4000 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