Gaussian 09 GINC-KIMIK2022 CBGUSER 000182297 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 119.4833 0 1 AuxInfo=1/0/N:6,5,7,1,2,3,4/CRV:3.3,7.1/rA:12ClOOO1CCC3HHHHH/rB:;;;s2;s1s5;s3s4s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1143.inp" -scrdir="/scratch/" chk=000182297.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000182297 1 2 3 4 5 6 7 8 9 10 11 12 35 16 16 16 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 3 4 5 5 5 6 6 6 5 11 7 12 7 6 7 8 9 10 1.7739 1.411 0.99 1.3686 0.9973 1.2046 1.5305 1.5389 1.1223 1.1088 1.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 2 2 2 6 6 7 1 1 1 5 5 9 3 3 4 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 11 12 6 7 8 7 8 8 5 9 10 9 10 10 4 5 5 111.5819 113.2015 112.5568 108.5882 102.9628 108.9759 112.4585 111.161 107.7809 108.8229 108.1993 111.6375 112.5207 107.7753 121.4595 109.2653 129.2726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 2 2 2 7 7 7 8 8 8 2 2 6 6 8 8 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 7 8 4 5 1 9 10 1 9 10 1 9 10 3 4 3 4 3 4 -51.6247 69.1177 -172.9629 1.9656 -178.5665 -47.4412 -166.8956 71.7707 -167.961 72.5846 -48.749 68.3145 -51.1399 -172.4735 132.6699 -47.9163 -104.4003 75.0135 20.0909 -160.4953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 58 100 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 12 12 12 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= 1596 NPrTT= 7911 LenC2= 1515 LenP2D= 5513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.04D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00369 0.00661 0.02154 0.03879 0.05050 0.05441 0.05734 0.06407 0.07979 0.15050 0.15635 0.16099 0.17062 0.17650 0.18933 0.22671 0.23956 0.25031 0.26398 0.29194 0.29774 0.31927 0.32691 0.32871 0.42587 0.48182 0.49771 0.51784 0.95524 RFO step: Lambda=-1.53011159D-07. 1 2 3 0.00301530 0.00001446 0.00000000 0.00001424 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.54316 2.73807 1.88293 2.62080 1.88172 2.36478 2.91625 2.90303 2.08977 2.07820 2.07897 1.89257 1.92989 1.96036 1.91469 1.88882 1.91162 1.89788 1.88896 1.92252 1.84889 1.85388 1.94147 1.94343 1.94918 2.16279 1.96043 2.15993 -1.87143 0.25895 2.31645 0.01584 -3.13527 -1.16385 3.07463 0.88822 2.98720 0.94251 -1.24391 0.92619 -1.11851 2.97826 3.00252 -0.14858 -1.12146 2.01063 0.94511 -2.20598 0.00016 0.00005 -0.00004 0.00002 0.00000 -0.00004 -0.00009 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00008 0.00000 0.00003 0.00008 0.00001 -0.00005 0.00002 -0.00004 -0.00001 0.00005 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00020 0.00002 -0.00008 0.00000 0.00013 -0.00024 -0.00023 0.00023 -0.00004 -0.00002 -0.00003 -0.00012 -0.00084 0.00007 0.00058 0.00077 -0.00006 -0.00053 0.00010 0.00004 -0.00003 0.00016 -0.00028 0.00001 -0.00013 0.00022 -0.00008 -0.00983 -0.00936 -0.00962 0.00005 0.00105 -0.00107 -0.00128 -0.00121 -0.00114 -0.00136 -0.00129 -0.00091 -0.00113 -0.00106 0.00368 0.00467 0.00319 0.00418 0.00325 0.00424 0.00071 0.00009 -0.00004 0.00003 -0.00001 -0.00004 -0.00032 0.00009 0.00005 -0.00002 -0.00004 0.00003 0.00005 -0.00037 0.00002 0.00023 0.00044 0.00005 -0.00038 -0.00009 -0.00032 -0.00024 0.00042 0.00001 0.00016 -0.00004 -0.00008 0.00012 -0.00143 -0.00110 -0.00141 -0.00001 0.00033 -0.00061 -0.00043 -0.00096 -0.00070 -0.00051 -0.00104 -0.00053 -0.00034 -0.00087 0.00207 0.00240 0.00191 0.00225 0.00200 0.00234 0.00072 0.00029 -0.00002 -0.00005 0.00000 0.00009 -0.00055 -0.00015 0.00029 -0.00006 -0.00005 0.00000 -0.00007 -0.00122 0.00009 0.00081 0.00122 -0.00001 -0.00090 0.00001 -0.00027 -0.00027 0.00058 -0.00027 0.00017 -0.00017 0.00014 0.00004 -0.01126 -0.01046 -0.01103 0.00004 0.00137 -0.00168 -0.00171 -0.00217 -0.00184 -0.00187 -0.00233 -0.00144 -0.00147 -0.00193 0.00575 0.00708 0.00510 0.00643 0.00525 0.00658 3.54387 2.73836 1.88291 2.62075 1.88171 2.36487 2.91570 2.90288 2.09006 2.07814 2.07891 1.89257 1.92982 1.95914 1.91478 1.88963 1.91284 1.89787 1.88805 1.92254 1.84862 1.85361 1.94205 1.94316 1.94936 2.16262 1.96057 2.15997 -1.88269 0.24849 2.30542 0.01588 -3.13390 -1.16554 3.07292 0.88605 2.98537 0.94064 -1.24623 0.92475 -1.11998 2.97633 3.00827 -0.14150 -1.11636 2.01706 0.95036 -2.19941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000038 0.009977 0.003013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.097100e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 3 4 5 5 5 6 6 6 5 11 7 12 7 6 7 8 9 10 1.875 1.4489 0.9964 1.3869 0.9958 1.2514 1.5432 1.5362 1.1059 1.0997 1.1001 -DE/DX = 0.0002|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 5 7 2 2 2 6 6 7 1 1 1 5 5 9 3 3 4 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 11 12 6 7 8 7 8 8 5 9 10 9 10 10 4 5 5 108.436 110.5743 112.3204 109.7038 108.2213 109.5275 108.7407 108.2293 110.1525 105.9339 106.2196 111.2378 111.3503 111.6801 123.9185 112.3244 123.7547 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 11 11 11 12 12 2 2 2 7 7 7 8 8 8 2 2 6 6 8 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 6 7 8 4 5 1 9 10 1 9 10 1 9 10 3 4 3 4 3 -107.225 14.8367 132.7225 0.9074 -179.638 -66.6839 176.1635 50.8913 171.1542 54.0016 -71.2705 53.0666 -64.086 170.6419 172.0316 -8.5127 -64.255 115.2006 54.1508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 119.4833 AuxInfo=1/0/N:6,5,7,1,2,3,4/CRV:3.3,7.1/rA:12ClOOO1CCC3HHHHH/rB:;;;s2;s1s5;s3s4s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;; 0.000000 2.898916 0.000000 4.845123 3.428522 0.000000 4.720649 2.925013 2.246097 0.000000 2.673381 1.411005 2.372994 2.483194 0.000000 1.773865 2.447440 3.299174 3.178234 1.530451 0.000000 4.049348 2.396561 1.368594 1.204610 1.538908 2.498443 0.000000 2.981366 1.990194 2.442057 3.336242 1.122278 2.216771 2.207864 0.000000 2.375961 3.395509 3.253470 3.658985 2.196164 1.108789 2.869569 2.530637 0.000000 2.367753 2.854040 3.708034 2.939305 2.207558 1.109288 2.689233 3.149071 1.791902 0.000000 3.054451 0.990031 3.925348 2.813067 1.999692 2.609562 2.674193 2.854930 3.672139 2.621939 0.000000 5.762785 4.226158 0.997330 2.392992 3.280667 4.137622 1.985749 3.427831 4.052584 4.373897 4.611535 0.000000 4.7162611 1.1122559 1.0478783 -9.99205 -9.96961 -9.18188 -7.00775 -6.99347 -6.99328 -1.05862 -0.97606 -0.96837 -0.81004 -0.70813 -0.61837 -0.57469 -0.50436 -0.46533 -0.45128 -0.42992 -0.41996 -0.38626 -0.37696 -0.35700 -0.30688 -0.29977 -0.27144 -0.26570 -0.26001 -0.24044 -0.06880 0.00862 0.02211 0.03637 0.08915 0.10338 0.12029 0.12767 0.15573 0.19028 0.21846 0.24689 0.26140 0.28585 0.30442 0.33885 0.36154 0.37482 0.39536 0.43109 0.47849 0.54821 0.59024 0.59935 0.61939 0.63823 0.65838 0.69314 0.71701 0.76336 0.78341 0.81316 0.82569 0.84102 0.86254 0.93313 0.96584 0.98619 1.03922 1.07545 1.09255 1.26459 1.54167 1.63440 1.67186 5.89130 5.89712 5.91469 8.68155 22.34379 22.50255 22.57396 41.42897 41.47485 41.50908 217.56592 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 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 -100.70126 -18.82648 -18.78965 -18.78199 -10.05407 -9.99205 -9.96961 -9.18188 -7.00775 -6.99347 -6.99328 -1.05862 -0.97606 -0.96837 -0.81004 -0.70813 -0.61837 -0.57469 -0.50436 -0.46533 -0.45128 -0.42992 -0.41996 -0.38626 -0.37696 -0.35700 -0.30688 -0.29977 -0.27144 -0.26570 -0.26001 -0.24044 -0.06880 0.00862 0.02211 0.03637 0.08915 0.10338 0.12029 0.12767 0.15573 0.19028 0.21846 0.24689 0.26140 0.28585 0.30442 0.33885 0.36154 0.37482 0.39536 0.43109 0.47849 0.54821 0.59024 0.59935 0.61939 0.63823 0.65838 0.69314 0.71701 0.76336 0.78341 0.81316 0.82569 0.84102 0.86254 0.93313 0.96584 0.98619 1.03922 1.07545 1.09255 1.26459 1.54167 1.63440 1.67186 5.89130 5.89712 5.91469 8.68155 22.34379 22.50255 22.57396 41.42897 41.47485 41.50908 217.56592 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00147 -0.00003 -0.00004 0.00017 0.00146 -0.00126 0.02727 -0.01566 0.01570 -0.00503 -0.00635 0.00207 -0.00038 -0.00005 -0.00415 0.00717 -0.00192 0.00209 0.00001 -0.00014 0.00065 0.00021 0.00054 0.00054 -0.00348 -0.01075 -0.00005 -0.00134 0.00269 -0.00142 -0.00159 0.00116 -0.00073 -0.00244 0.00024 0.00136 -0.00098 -0.00074 -0.00169 0.00529 0.00393 -0.00269 0.00384 0.00404 -0.00990 0.01336 0.00649 0.00589 -0.00237 0.00403 -0.00243 0.00251 0.00262 0.00444 -0.00230 0.00221 -0.00303 -0.00510 0.01198 0.01320 -0.00824 -0.00012 -0.00939 0.00965 0.00716 -0.00468 -0.00181 -0.00024 -0.00026 0.00072 0.00314 -0.00287 0.11081 -0.00082 -0.00004 0.00007 0.00018 -0.00005 0.00002 -1.51553 0.67118 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.32926 0.00419 -0.00007 -0.00011 0.00050 0.00436 -0.00377 0.08188 -0.04716 0.04734 -0.01519 -0.01917 0.00627 -0.00116 -0.00017 -0.01262 0.02180 -0.00582 0.00637 0.00004 -0.00041 0.00193 0.00063 0.00163 0.00162 -0.01066 -0.03304 -0.00005 -0.00388 0.00803 -0.00417 -0.00469 0.00361 -0.00203 -0.00750 0.00082 0.00396 -0.00276 -0.00223 -0.00532 0.01579 0.01162 -0.00786 0.01120 0.01183 -0.02906 0.03875 0.01888 0.01700 -0.00665 0.01192 -0.00694 0.00718 0.00747 0.01266 -0.00656 0.00607 -0.00837 -0.01450 0.03416 0.03774 -0.02378 -0.00008 -0.02712 0.02779 0.02065 -0.01317 -0.00557 -0.00085 -0.00077 0.00272 0.01188 -0.01102 0.45594 -0.00281 -0.00008 0.00018 0.00038 -0.00010 0.00004 1.83800 0.01160 0.00003 0.00001 -0.00001 -0.00015 -0.00008 -0.00009 0.53698 -0.00716 0.00014 0.00021 -0.00114 -0.00950 0.00836 -0.18197 0.10608 -0.10707 0.03449 0.04370 -0.01448 0.00287 0.00060 0.02943 -0.05098 0.01353 -0.01504 -0.00032 0.00094 -0.00421 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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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74382 1.22405 0.97380 1.01195 1.08524 0.91645 1.78552 1.80104 1.80199 0.22857 0.22746 0.22741 0.70638 0.90208 0.91360 0.58245 0.90336 0.93511 1.13231 0.85950 0.94690 0.89696 1.34967 0.99353 1.11723 0.52361 0.23776 0.34080 1.13233 0.85942 0.95330 0.86900 1.06540 1.17136 1.22715 0.27793 0.40208 0.44834 1.13247 0.85921 0.97709 0.82216 1.21476 1.12271 1.07165 0.36548 0.36229 0.26651 1.17439 0.81413 0.74815 0.52593 0.86251 0.75019 0.96143 0.05761 0.00271 0.19781 1.17432 0.81416 0.73056 0.76993 0.76141 0.95105 0.94126 0.06010 0.27172 0.20066 1.17462 0.81391 0.81587 0.21470 0.90263 0.75870 0.80020 0.11453 0.14182 0.10920 0.50191 0.21342 0.50526 0.20964 0.50580 0.21524 0.48257 0.16348 0.46916 0.14811 1.4719 -2.1007 -0.8999 2.7183 -49.3021 -46.3418 -49.8620 -3.2717 3.8238 -1.1843 -0.8001 2.1602 -1.3600 -3.2717 3.8238 -1.1843 99.4292 6.0366 13.0764 22.8422 -11.5975 12.8832 13.8275 0.3614 -4.6105 4.0227 -954.4509 -186.6070 -139.6505 -30.1552 -1.0813 19.2814 -9.8418 -9.1656 0.5819 -184.0059 -204.0002 -61.8883 1.2793 -1.1712 9.3677 0 0 0 0 0 0 0 0 0 0 0 0 119.4833 AuxInfo=1/0/N:6,5,7,1,2,3,4/CRV:3.3,7.1/rA:12ClOOO1CCC3HHHHH/rB:;;;s2;s1s5;s3s4s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;; 0.000000 3.245270 0.000000 4.614983 3.671946 0.000000 5.133932 2.744942 2.329432 0.000000 2.809037 1.448925 2.429388 2.462164 0.000000 1.874958 2.485819 2.964925 3.469096 1.543214 0.000000 4.187508 2.441368 1.386869 1.251388 1.536216 2.515221 0.000000 2.907576 2.079509 2.640800 3.182126 1.105860 2.168187 2.155400 0.000000 2.420127 3.434879 2.622354 3.821795 2.195556 1.099736 2.725765 2.546531 0.000000 2.424478 2.708128 3.494232 3.507073 2.197276 1.100141 2.869052 3.090254 1.820340 0.000000 4.093443 0.996405 3.728386 2.180918 2.001336 3.042012 2.355759 2.792047 3.928047 3.006112 0.000000 5.577274 4.403559 0.995762 2.437457 3.304848 3.858954 1.971185 3.565095 3.489237 4.234326 4.274516 0.000000 4.2383720 1.1271157 0.9421943 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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1596 NPrTT= 7911 LenC2= 1511 LenP2D= 5493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.87D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -802.384296112608 -802.342901456997 0.041394655611 -802.500324430250 -0.157422973253 -802.444303539103 0.056020891147 -802.537251344435 -0.092947805332 -802.549042488562 -0.011791144128 -802.549416087194 -0.000373598632 -802.549450312528 -0.000034225334 -802.549453539586 -0.000003227058 -802.549395854802 0.000057684784 -802.549395909108 -0.000000054306 -802.549395864459 0.000000044649 -802.549395932504 -0.000000068045 -802.549395941848 -0.000000009344 -802.549395941930 -0.000000000082 -802.549395941943 -0.000000000013 -802.549395941942 0.000000000001 -802.549395942 17 8.002787235019e+02 -2.639677796614e+03 6.662104622931e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 939524096 MDV= 931811749 LenX= 931811749 LenY= 931803564 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.79104459e-01 -8.26472546e-01 -3.54051089e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 8 8 8 6 6 6 1 1 1 1 1 -0.042304947 0.007429978 0.005466860 -0.003249053 0.032345283 0.002122750 0.008967412 -0.020865888 0.020833942 0.021994455 0.038460880 -0.057088316 0.010302136 -0.011851887 0.008025382 0.024058983 -0.021393397 -0.011390089 -0.024547585 -0.030466716 0.045715540 0.003418239 -0.003299053 -0.015508372 0.001093935 0.004611602 0.000914052 0.001435470 0.001790754 0.004241765 0.001523915 0.001057532 -0.001103263 -0.002692959 0.002180914 -0.002230250 0.057088316 0.020095086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -802.563780031260 -802.564034394867 -0.000254363607 -802.564036769815 -0.000002374948 -802.564037026408 -0.000000256593 -802.564037565501 -0.000000539093 -802.564105671873 -0.000068106373 -802.564105751930 -0.000000080057 -802.564105721545 0.000000030385 -802.564105757978 -0.000000036433 -802.564105760714 -0.000000002736 -802.564105760851 -0.000000000137 -802.564105760852 -0.000000000001 -802.564105760850 0.000000000002 -802.564105761 13 7.998291089596e+02 -2.621805717836e+03 6.575361063355e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 939524096 MDV= 931811749 LenX= 931811749 LenY= 931803564 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= 3916 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 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 -100.692606 -18.850804 -18.808741 -18.776373 -10.074526 -9.998073 -9.970971 -9.171253 -6.997452 -6.983256 -6.982840 -1.058806 -0.982567 -0.950484 -0.782247 -0.712507 -0.620291 -0.573790 -0.508675 -0.472087 -0.450302 -0.435400 -0.411308 -0.381966 -0.375894 -0.361275 -0.315468 -0.304522 -0.278938 -0.260283 -0.254698 -0.239005 -0.093245 -0.023947 0.004098 0.040806 0.089315 0.105723 0.117614 0.131629 0.164526 0.169943 0.200052 0.245170 0.254047 0.274536 0.297786 0.327025 0.358134 0.366119 0.389909 0.406218 0.446196 0.522221 0.573026 0.593905 0.605753 0.640470 0.681025 0.706261 0.712231 0.748713 0.768832 0.792675 0.824873 0.858630 0.905124 0.916366 0.939289 0.989321 1.029234 1.077812 1.142206 1.232521 1.526116 1.623151 1.664768 5.899842 5.903451 5.919160 8.666703 22.320016 22.497806 22.568193 41.412518 41.466814 41.499322 217.542676 137.017114 29.115954 29.117278 29.118252 15.956947 15.958858 15.957470 21.398346 20.479178 20.497619 20.498250 2.509428 2.769212 2.607396 2.303244 2.187187 2.099055 1.789923 1.683000 1.622528 1.888861 1.787758 1.546136 2.020365 1.751331 2.041930 2.410653 2.345507 2.397916 2.397777 2.351603 2.288480 2.348474 2.559979 1.635222 1.812109 1.197683 2.645888 1.348804 1.835560 1.595835 1.514354 1.693033 2.328251 1.556922 1.628164 1.360049 2.199452 1.611458 2.138779 1.815553 1.738024 3.234746 3.071738 2.598895 2.391084 2.681711 2.936868 2.853186 2.887075 2.957760 2.912034 2.866272 2.833849 2.983220 2.907564 2.896745 2.880817 2.894759 2.988576 3.041305 2.750306 2.726372 2.809815 4.861669 4.990716 5.056006 16.520036 16.535618 16.555831 34.768524 57.408865 57.400884 57.378273 105.855310 105.847473 105.845790 561.725722 7.998291089596D+02 PT422.800S 2017-10-17T09:41:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O O C C C H H H H H 0.029695 -0.398271 -0.406306 -0.194317 -0.094868 -0.675175 0.153831 0.284669 0.285103 0.278963 0.353947 0.382728 0.00000 -9.99807 -9.97097 -9.17125 -6.99745 -6.98326 -6.98284 -1.05881 -0.98257 -0.95048 -0.78225 -0.71251 -0.62029 -0.57379 -0.50868 -0.47209 -0.45030 -0.43540 -0.41131 -0.38197 -0.37589 -0.36127 -0.31547 -0.30452 -0.27894 -0.26028 -0.25470 -0.23900 -0.09324 -0.02395 0.00410 0.04081 0.08931 0.10572 0.11761 0.13163 0.16453 0.16994 0.20005 0.24517 0.25405 0.27454 0.29779 0.32702 0.35813 0.36612 0.38991 0.40622 0.44620 0.52222 0.57303 0.59390 0.60575 0.64047 0.68102 0.70626 0.71223 0.74871 0.76883 0.79268 0.82487 0.85863 0.90512 0.91637 0.93929 0.98932 1.02923 1.07781 1.14221 1.23252 1.52612 1.62315 1.66477 5.89984 5.90345 5.91916 8.66670 22.32002 22.49781 22.56819 41.41252 41.46681 41.49932 217.54268 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 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 -100.69261 -18.85080 -18.80874 -18.77637 -10.07453 -9.99807 -9.97097 -9.17125 -6.99745 -6.98326 -6.98284 -1.05881 -0.98257 -0.95048 -0.78225 -0.71251 -0.62029 -0.57379 -0.50868 -0.47209 -0.45030 -0.43540 -0.41131 -0.38197 -0.37589 -0.36127 -0.31547 -0.30452 -0.27894 -0.26028 -0.25470 -0.23900 -0.09324 -0.02395 0.00410 0.04081 0.08931 0.10572 0.11761 0.13163 0.16453 0.16994 0.20005 0.24517 0.25405 0.27454 0.29779 0.32702 0.35813 0.36612 0.38991 0.40622 0.44620 0.52222 0.57303 0.59390 0.60575 0.64047 0.68102 0.70626 0.71223 0.74871 0.76883 0.79268 0.82487 0.85863 0.90512 0.91637 0.93929 0.98932 1.02923 1.07781 1.14221 1.23252 1.52612 1.62315 1.66477 5.89984 5.90345 5.91916 8.66670 22.32002 22.49781 22.56819 41.41252 41.46681 41.49932 217.54268 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 0.00126 -0.00001 -0.00007 0.00008 0.00021 0.00097 0.02555 0.01935 0.01519 0.00660 -0.00346 -0.00142 -0.00371 0.00082 -0.00010 -0.00299 0.00496 -0.00504 -0.00009 0.00052 -0.00007 0.00033 0.00038 0.00033 -0.00241 0.00978 -0.00119 0.00045 0.00183 -0.00154 0.00259 -0.00067 0.00222 0.00144 0.00061 -0.00020 0.00100 -0.00120 -0.00097 -0.00550 -0.00289 0.00315 0.00550 -0.00051 -0.00282 -0.01559 -0.00992 -0.00324 0.00442 0.00652 -0.00157 0.00117 -0.00137 0.00188 -0.00054 -0.00245 0.00588 0.01073 -0.01155 0.00758 0.00407 -0.01209 -0.01083 -0.00433 0.00354 -0.00372 -0.00263 0.00064 -0.00168 0.00034 0.00218 -0.00379 0.11080 -0.00073 0.00012 -0.00002 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0.63497 0.74276 0.69961 0.58020 -0.45948 0.78923 -0.27802 -0.03379 0.54915 -0.10999 -0.67573 0.19578 0.26974 0.24465 0.00168 -0.02365 -0.00894 -0.03090 -0.01652 -0.06239 -0.06246 -0.00707 0.00004 0.00023 -0.00664 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74384 1.22403 0.97408 1.01209 1.08581 0.92349 1.78332 1.80324 1.80072 0.22919 0.22753 0.22787 0.67245 0.92707 0.89324 0.59369 0.97141 0.93393 1.13235 0.85946 0.94777 0.91035 1.19004 0.98354 1.26700 0.42727 0.26657 0.44678 1.13236 0.85938 0.95485 0.88253 1.09617 1.10177 1.25129 0.30633 0.32467 0.49006 1.13256 0.85914 0.97921 0.85403 1.18971 1.15559 1.02376 0.34669 0.34564 0.34471 1.17440 0.81412 0.74755 0.52909 0.84987 0.75657 0.96059 0.04239 -0.00424 0.19878 1.17444 0.81414 0.73439 0.76687 0.71868 0.95272 0.92434 0.07947 0.20909 0.19838 1.17468 0.81396 0.81382 0.24140 0.90902 0.78096 0.73582 0.11977 0.10656 0.15817 0.50604 0.22082 0.50731 0.20964 0.50763 0.22301 0.47390 0.16205 0.46867 0.13657 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O O C C C H H H H H -0.026991 -0.431134 -0.399404 -0.231041 -0.069108 -0.572521 0.145839 0.273142 0.283050 0.269358 0.364048 0.394761 0.00000 1.26703380e+00 -9.79246762e-01 -2.73599180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2205 -2.4890 -0.6954 4.1292 -52.7344 -48.7034 -46.5687 -3.4978 2.1863 0.2430 -3.3989 0.6321 2.7668 -3.4978 2.1863 0.2430 102.0719 16.8168 3.5353 34.2849 -11.6664 6.8371 20.9507 6.1450 -4.9245 2.6867 -1045.2478 -270.6687 -83.9904 -110.2630 11.6885 -46.0781 -1.2049 10.6422 6.4081 -216.1932 -194.3113 -64.9470 6.4391 3.5099 -15.0993 0 -802.5641058 6.688E-9 6.093E-5 -2.5270095,0.4699575,2.057052,-2.6004916,1.6254311,0.1806612 C01 [X(C3H5Cl1O3)] 1.2670338 -0.9792468 -0.2735992 @ -0.000156648 0.000003561 0.000039349 0.000003333 0.000050988 -0.000061274 0.000007884 -0.000020806 0.000014932 -0.000002429 -0.000037175 0.000039325 -0.000038532 -0.000142334 -0.000061879 0.000230922 0.000079673 0.000019201 0.000012550 0.000079926 -0.000026770 0.000025004 -0.000008956 0.000019757 -0.000038597 -0.000004318 -0.000017130 -0.000011040 0.000005667 0.000004540 -0.000032444 -0.000007009 0.000019208 -0.000000004 0.000000782 0.000010741 119.4833 AuxInfo=1/0/N:6,5,7,1,2,3,4/CRV:3.3,7.1/rA:12ClOOO1CCC3HHHHH/rB:;;;s2;s1s5;s3s4s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000182297 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H5ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 119.4833 0 1 AuxInfo=1/0/N:6,5,7,1,2,3,4/CRV:3.3,7.1/rA:12ClOOO1CCC3HHHHH/rB:;;;s2;s1s5;s3s4s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1755.inp" -scrdir="/scratch/" chk=000182297-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 000182297 1 2 3 4 5 6 7 8 9 10 11 12 35 16 16 16 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 (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| 0.000205 0.000066 0.013392 0.005524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.046088e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 361.8763748237 88 200 88 32 32 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 119.4833 AuxInfo=1/0/N:6,5,7,1,2,3,4/CRV:3.3,7.1/rA:12ClOOO1CCC3HHHHH/rB:;;;s2;s1s5;s3s4s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;; 0.000000 3.245271 0.000000 4.614984 3.671946 0.000000 5.133932 2.744942 2.329432 0.000000 2.809037 1.448926 2.429388 2.462163 0.000000 1.874958 2.485819 2.964926 3.469096 1.543214 0.000000 4.187509 2.441368 1.386869 1.251387 1.536215 2.515221 0.000000 2.907576 2.079509 2.640800 3.182126 1.105860 2.168187 2.155400 0.000000 2.420127 3.434880 2.622354 3.821795 2.195556 1.099736 2.725765 2.546531 0.000000 2.424478 2.708129 3.494232 3.507073 2.197275 1.100140 2.869052 3.090253 1.820339 0.000000 4.093443 0.996405 3.728386 2.180919 2.001336 3.042012 2.355759 2.792047 3.928047 3.006112 0.000000 5.577274 4.403559 0.995762 2.437457 3.304848 3.858954 1.971185 3.565095 3.489237 4.234325 4.274516 0.000000 C3H5ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 119.4833 AuxInfo=1/0/N:6,5,7,1,2,3,4/CRV:3.3,7.1/rA:12ClOOO1CCC3HHHHH/rB:;;;s2;s1s5;s3s4s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;; 4.2383715 1.1271155 0.9421941 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= 1596 NPrTT= 7911 LenC2= 1511 LenP2D= 5493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.87D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -802.398502484275 -802.321990091847 0.076512392428 -802.499705823783 -0.177715731936 -802.434077707574 0.065628116210 -802.548799616522 -0.114721908948 -802.563481887958 -0.014682271436 -802.564026546004 -0.000544658046 -802.564089917567 -0.000063371564 -802.564096702278 -0.000006784710 -802.564093931135 0.000002771142 -802.564093868893 0.000000062242 -802.564093933568 -0.000000064675 -802.564094027194 -0.000000093626 -802.564094049134 -0.000000021940 -802.564094049673 -0.000000000539 -802.564094049691 -0.000000000018 -802.564094049702 -0.000000000010 -802.564094050 17 7.998291791436e+02 -2.621805971461e+03 6.575363234438e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623526. IVT= 43006 IEndB= 43006 NGot= 939524096 MDV= 931811605 LenX= 931811605 LenY= 931803420 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= 3916 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8594368. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 4.59D-15 2.56D-09 XBig12= 8.22D+01 4.69D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.59D-15 2.56D-09 XBig12= 2.46D+01 1.41D+00. 36 vectors produced by pass 2 Test12= 4.59D-15 2.56D-09 XBig12= 6.55D-02 5.51D-02. 36 vectors produced by pass 3 Test12= 4.59D-15 2.56D-09 XBig12= 8.73D-05 1.26D-03. 26 vectors produced by pass 4 Test12= 4.59D-15 2.56D-09 XBig12= 1.80D-08 1.45D-05. 5 vectors produced by pass 5 Test12= 4.59D-15 2.56D-09 XBig12= 7.19D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 175 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 50.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.406 1.121 48.680 -6.281 2.322 33.983 111.192 -4.607 89.518 -18.969 10.668 54.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT159.600S 2017-10-17T09:41:49.000+02:00 -100.69259 -18.85081 -18.80874 -18.77637 -10.07453 -9.99807 -9.97097 -9.17124 -6.99744 -6.98324 -6.98282 -1.05881 -0.98257 -0.95048 -0.78224 -0.71250 -0.62029 -0.57379 -0.50868 -0.47209 -0.45030 -0.43540 -0.41131 -0.38197 -0.37589 -0.36127 -0.31547 -0.30452 -0.27894 -0.26028 -0.25469 -0.23900 -0.09324 -0.02394 0.00409 0.04081 0.08934 0.10573 0.11761 0.13163 0.16453 0.16994 0.20004 0.24516 0.25403 0.27455 0.29778 0.32702 0.35814 0.36615 0.38993 0.40622 0.44619 0.52223 0.57303 0.59391 0.60576 0.64049 0.68104 0.70628 0.71227 0.74871 0.76885 0.79267 0.82488 0.85864 0.90512 0.91636 0.93929 0.98934 1.02925 1.07781 1.14221 1.23255 1.52612 1.62315 1.66479 5.89990 5.90346 5.91916 8.66672 22.32002 22.49781 22.56820 41.41251 41.46682 41.49933 217.54269 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O O C C C H H H H H -0.026952 -0.431182 -0.399392 -0.231035 -0.068912 -0.572638 0.145758 0.273089 0.283066 0.269369 0.364048 0.394782 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl O O O C C C -0.026952 -0.067134 -0.004611 -0.231035 0.204177 -0.020203 0.145758 0.00000 -1.17848163e+00 -1.07089211e+00 3.21576749e-01 6.94059382e+01 1.12078240e+00 4.86800194e+01 -6.28057393e+00 2.32241103e+00 3.39832794e+01 -10.4863 -5.6691 -0.0016 -0.0013 0.0034 8.9820 39.9735 83.7726 163.0606 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 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 39.8976 83.7694 163.0599 223.8196 280.1155 313.8948 382.8203 479.9410 558.6994 608.0001 646.9920 734.7156 826.6019 884.1550 1005.8749 1040.6330 1081.2181 1171.1677 1215.5427 1272.0270 1296.2608 1328.2923 1379.1648 1431.1822 1647.3427 3032.4277 3059.5716 3149.4206 3480.1851 3515.6724 11.0622 4.4912 4.3820 7.6959 2.3404 2.0307 3.0369 3.3722 1.9736 3.4351 2.1991 5.6132 3.0443 2.5505 2.4933 3.2531 2.5871 1.1405 1.2419 1.3123 1.7145 1.2560 1.4380 1.0951 9.2088 1.0836 1.0561 1.1116 1.0654 1.0643 0.0104 0.0186 0.0686 0.2271 0.1082 0.1179 0.2622 0.4577 0.3630 0.7482 0.5424 1.7853 1.2255 1.1747 1.4863 2.0756 1.7819 0.9217 1.0811 1.2510 1.6973 1.3056 1.6116 1.3216 14.7239 5.8709 5.8245 6.4960 7.6026 7.7509 4.9338 3.8599 0.3665 6.9868 62.0476 76.0912 23.7015 19.4923 53.3498 39.3127 123.6187 24.9813 21.7010 16.1077 96.7961 234.7587 28.9959 10.1605 9.1095 56.2294 44.8700 9.3134 29.8318 7.6363 230.6559 12.6276 11.0222 7.5001 31.6892 36.2870 17 8 8 8 6 6 6 1 1 1 1 1 0.00 -0.05 -0.13 0.02 0.05 0.42 0.17 -0.08 0.32 -0.20 0.09 -0.49 0.01 0.07 0.12 0.03 -0.04 -0.02 -0.01 0.02 -0.04 0.01 0.22 0.07 -0.01 -0.03 -0.10 0.12 -0.11 0.01 -0.40 0.05 -0.23 0.13 -0.09 0.14 0.00 0.16 0.06 0.12 -0.14 0.04 -0.14 0.00 0.11 0.05 0.10 -0.03 -0.01 -0.11 -0.07 -0.01 -0.25 -0.19 -0.03 0.00 0.00 -0.10 -0.05 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