Gaussian 09 GINC-KIMIK2025 CBGUSER 000014217 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.1072 0 1 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.1,6.3/rA:12S3O1C3C3C3C3HHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25954.inp" -scrdir="/scratch/" chk=000014217.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000014217 1 2 3 4 5 6 7 8 9 10 11 12 32 16 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 3 3 4 4 5 5 6 6 2 3 4 5 7 6 8 9 10 11 12 1.4994 1.7813 1.7826 1.3365 1.0855 1.3364 1.0854 1.0853 1.0847 1.0852 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 6 3 3 9 4 4 11 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 3 4 4 5 7 7 6 8 8 9 10 10 11 12 12 106.3207 106.2715 99.4463 118.5786 122.4281 118.9865 118.5796 122.403 119.0108 119.9006 122.9083 117.1905 119.9038 122.907 117.1885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 8 8 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 5 7 5 7 6 8 6 8 9 10 9 10 11 12 11 12 39.8436 -141.1175 150.0061 -30.955 -39.7931 141.1532 -149.9948 30.9514 179.5675 -0.1459 0.495 -179.2185 -179.5742 0.1245 -0.4878 179.211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 100 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= 1378 NPrTT= 6698 LenC2= 1349 LenP2D= 4843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 3.11D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00610 0.00691 0.01957 0.02040 0.02929 0.02929 0.02966 0.03952 0.08895 0.12733 0.13708 0.14487 0.15978 0.16000 0.16000 0.16100 0.18758 0.22003 0.24965 0.26363 0.27594 0.35227 0.35345 0.35367 0.35420 0.35431 0.35492 0.42138 0.58003 0.60621 RFO step: Lambda=-2.30637859D-06. 1 2 3 0.00243334 0.00000287 0.00000000 0.00000297 0.00000132 0.00000132 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.16699 3.61852 3.61863 2.53948 2.06718 2.53946 2.06718 2.06944 2.08051 2.06944 2.08052 1.80766 1.80769 1.67211 2.02963 2.00135 2.25046 2.02961 2.00133 2.25048 2.12560 2.07401 2.08356 2.12561 2.07399 2.08357 0.10900 -3.09048 1.95029 -1.24919 -0.10963 3.08994 -1.95090 1.24867 3.10129 -0.04568 0.02735 -3.11963 -3.10113 0.04545 -0.02729 3.11929 -0.00066 0.00044 0.00043 -0.00002 0.00010 -0.00001 0.00010 0.00004 -0.00004 0.00004 -0.00004 0.00010 0.00009 -0.00024 0.00011 -0.00017 0.00006 0.00011 -0.00017 0.00007 -0.00004 0.00009 -0.00004 -0.00005 0.00009 -0.00005 -0.00007 -0.00001 -0.00002 0.00003 0.00008 0.00002 0.00002 -0.00004 0.00003 -0.00011 -0.00002 -0.00017 -0.00004 0.00013 0.00002 0.00019 0.00023 -0.00030 -0.00030 -0.00015 -0.00004 -0.00014 -0.00004 -0.00003 -0.00005 -0.00003 -0.00005 0.00021 0.00018 -0.00017 -0.00020 0.00014 0.00007 -0.00020 0.00014 0.00007 0.00003 -0.00004 0.00000 0.00002 -0.00003 0.00000 -0.00185 -0.00187 -0.00168 -0.00170 0.00217 0.00215 0.00197 0.00195 0.00032 -0.00084 0.00035 -0.00081 -0.00039 0.00096 -0.00038 0.00097 -0.00178 0.00186 0.00182 0.00030 0.00027 0.00030 0.00027 0.00010 0.00007 0.00011 0.00006 0.00025 0.00023 0.00009 0.00048 -0.00061 0.00023 0.00048 -0.00059 0.00023 -0.00027 0.00025 0.00001 -0.00028 0.00026 0.00000 -0.00026 0.00145 0.00005 0.00177 0.00057 -0.00127 0.00024 -0.00160 0.00073 -0.00128 -0.00125 -0.00326 -0.00086 0.00142 0.00125 0.00353 -0.00155 0.00156 0.00152 0.00015 0.00023 0.00016 0.00023 0.00008 0.00002 0.00008 0.00001 0.00046 0.00041 -0.00008 0.00028 -0.00047 0.00029 0.00028 -0.00046 0.00029 -0.00024 0.00021 0.00001 -0.00025 0.00023 0.00000 -0.00212 -0.00042 -0.00163 0.00006 0.00273 0.00088 0.00220 0.00036 0.00105 -0.00212 -0.00090 -0.00407 -0.00126 0.00237 0.00087 0.00450 3.16544 3.62008 3.62015 2.53963 2.06741 2.53962 2.06741 2.06952 2.08052 2.06952 2.08052 1.80812 1.80810 1.67203 2.02990 2.00088 2.25075 2.02989 2.00087 2.25077 2.12536 2.07422 2.08358 2.12536 2.07422 2.08357 0.10688 -3.09091 1.94866 -1.24912 -0.10690 3.09082 -1.94870 1.24902 3.10234 -0.04781 0.02645 -3.12370 -3.10239 0.04782 -0.02642 3.12379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000660 0.000165 0.008931 0.002433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.901718e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 3 3 4 4 5 5 6 6 2 3 4 5 7 6 8 9 10 11 12 1.6759 1.9148 1.9149 1.3438 1.0939 1.3438 1.0939 1.0951 1.101 1.0951 1.101 -DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 3 1 1 5 1 1 6 3 3 9 4 4 11 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 3 4 4 5 7 7 6 8 8 9 10 10 11 12 12 103.5714 103.5729 95.8051 116.289 114.6688 128.9416 116.2882 114.6677 128.9432 121.788 118.8318 119.3794 121.7887 118.8309 119.3798 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2 2 4 4 2 2 3 3 1 1 7 7 1 1 8 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 5 7 5 7 6 8 6 8 9 10 9 10 11 12 11 6.2451 -177.0716 111.7434 -71.5732 -6.2814 177.0404 -111.7784 71.5434 177.691 -2.6175 1.5669 -178.7416 -177.6818 2.6041 -1.5638 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 96.1072 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.1,6.3/rA:12S3O1C3C3C3C3HHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 1.499412 0.000000 1.781283 2.631029 0.000000 1.782612 2.631304 2.719000 0.000000 2.690168 2.988583 1.336531 3.925052 0.000000 2.691284 2.988380 3.924742 1.336417 5.008700 0.000000 2.534753 3.566159 1.085492 2.867446 2.090628 4.164899 0.000000 2.535621 3.566325 2.867554 1.085380 4.165142 2.090691 2.590800 0.000000 3.704895 4.036450 2.100069 4.755935 1.085279 5.892280 2.403601 4.809127 0.000000 2.853794 2.700381 2.130273 4.348471 1.084674 5.257996 3.077598 4.813010 1.852072 0.000000 3.706053 4.036237 4.755883 2.099964 5.892463 1.085234 4.809189 2.403865 6.696800 6.230709 0.000000 2.854592 2.699827 4.347851 2.130219 5.257720 1.084746 4.812550 3.077649 6.230337 5.284500 1.852074 0.000000 6.6831603 2.0203060 1.7111898 -9.91853 -7.80643 -5.82709 -5.82474 -5.81681 -0.96887 -0.75825 -0.72726 -0.64936 -0.54117 -0.51433 -0.48084 -0.42765 -0.40734 -0.38625 -0.36828 -0.35017 -0.34099 -0.27269 -0.25553 -0.22043 -0.17964 -0.06809 -0.04616 0.02111 0.03268 0.05744 0.09419 0.12077 0.14300 0.15093 0.19555 0.20480 0.22596 0.26358 0.28075 0.28636 0.28673 0.30544 0.31683 0.34968 0.36142 0.38513 0.44058 0.44990 0.48875 0.52964 0.54237 0.56212 0.59785 0.63946 0.67478 0.72504 0.78748 0.79199 0.83715 0.86993 0.90944 1.04233 1.10163 1.13700 1.17834 1.28334 1.30538 1.47848 5.04450 5.13314 5.16026 7.38919 22.33722 22.37482 22.64518 22.67729 41.49621 191.64720 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 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 -88.20228 -18.71311 -9.93013 -9.93011 -9.91857 -9.91853 -7.80643 -5.82709 -5.82474 -5.81681 -0.96887 -0.75825 -0.72726 -0.64936 -0.54117 -0.51433 -0.48084 -0.42765 -0.40734 -0.38625 -0.36828 -0.35017 -0.34099 -0.27269 -0.25553 -0.22043 -0.17964 -0.06809 -0.04616 0.02111 0.03268 0.05744 0.09419 0.12077 0.14300 0.15093 0.19555 0.20480 0.22596 0.26358 0.28075 0.28636 0.28673 0.30544 0.31683 0.34968 0.36142 0.38513 0.44058 0.44990 0.48875 0.52964 0.54237 0.56212 0.59785 0.63946 0.67478 0.72504 0.78748 0.79199 0.83715 0.86993 0.90944 1.04233 1.10163 1.13700 1.17834 1.28334 1.30538 1.47848 5.04450 5.13314 5.16026 7.38919 22.33722 22.37482 22.64518 22.67729 41.49621 191.64720 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11459 0.00028 0.00000 -0.00205 0.02094 -0.01175 0.00002 0.01715 -0.00001 0.01246 0.00003 -0.00510 0.01077 0.00000 -0.00054 0.00001 -0.00102 0.00000 -0.00337 0.00000 -0.00682 0.00580 0.00000 -0.00013 -0.00532 0.01718 0.00142 0.00001 0.00671 -0.00001 0.00557 0.00000 0.00068 -0.00016 0.00007 -0.00831 -0.00034 -0.00001 -0.00203 0.00334 -0.00001 0.00000 0.00970 -0.00820 0.00001 -0.00686 -0.00188 -0.00002 0.00350 -0.00001 -0.00454 0.00001 -0.00552 -0.00002 0.00304 -0.01891 0.00001 -0.01158 0.00000 0.00184 0.00000 -0.00705 0.00001 -0.00718 0.00429 0.00001 0.00292 0.10852 -0.00094 0.00000 0.00028 0.00000 -0.00125 -1.52093 0.67074 0.00003 0.00001 0.00002 0.00001 0.00001 -0.32338 0.00081 0.00000 -0.00587 0.06246 -0.03523 0.00007 0.05146 -0.00003 0.03745 0.00008 -0.01538 0.03234 0.00001 -0.00157 0.00002 -0.00294 0.00001 -0.01027 0.00000 -0.02084 0.01771 0.00000 -0.00040 -0.01624 0.05242 0.00422 0.00004 0.01995 -0.00004 0.01651 -0.00001 0.00182 -0.00043 0.00019 -0.02459 -0.00101 -0.00002 -0.00631 0.00990 -0.00004 0.00001 0.02919 -0.02284 0.00002 -0.01988 -0.00552 -0.00005 0.01029 -0.00003 -0.01346 0.00003 -0.01557 -0.00007 0.00837 -0.05327 0.00003 -0.03311 0.00001 0.00567 0.00001 -0.02049 0.00004 -0.02220 0.01619 0.00003 0.01138 0.44314 -0.00285 -0.00001 0.00077 -0.00001 -0.00202 1.82708 0.01369 -0.00020 -0.00010 -0.00018 -0.00007 -0.00009 0.54034 -0.00160 -0.00001 0.01044 -0.13746 0.07944 -0.00016 -0.11631 0.00006 -0.08533 -0.00018 0.03561 -0.07349 -0.00003 0.00307 -0.00004 0.00561 -0.00003 0.02473 -0.00001 0.05067 -0.04315 -0.00001 0.00097 0.03956 -0.12721 -0.00921 -0.00009 -0.04368 0.00009 -0.03565 0.00001 -0.00207 0.00046 -0.00043 0.05250 0.00216 0.00005 0.01659 -0.02132 0.00007 -0.00003 -0.06720 0.03511 -0.00004 0.03851 0.01135 0.00011 -0.02146 0.00007 0.02911 -0.00001 0.02575 0.00012 -0.01162 0.08715 -0.00007 0.05916 -0.00003 -0.01449 -0.00002 0.03996 -0.00008 0.05659 -0.07466 -0.00016 -0.05646 -2.55037 0.02235 0.00008 -0.00547 0.00005 0.02066 -1.32725 -0.00478 0.00041 0.00022 0.00041 0.00018 0.00023 0.56987 -0.00096 -0.00001 0.01006 -0.22464 0.12408 -0.00024 -0.18507 0.00008 -0.13596 -0.00028 0.05439 -0.12079 -0.00005 0.00935 -0.00008 0.01672 -0.00003 0.03297 0.00001 0.06713 -0.05854 0.00000 0.00139 0.05616 -0.18312 -0.01994 -0.00016 -0.09274 0.00011 -0.07995 0.00007 -0.01730 0.00381 -0.00093 0.12529 0.00507 0.00011 0.01686 -0.05023 0.00028 -0.00002 -0.12713 0.18091 -0.00016 0.12388 0.03249 0.00033 -0.05944 0.00020 0.07238 -0.00037 0.12375 0.00047 -0.07876 0.43107 -0.00011 0.25222 -0.00005 -0.02291 0.00000 0.14703 -0.00022 0.10455 0.04407 0.00013 0.04390 3.09268 -0.03685 -0.00014 0.00625 -0.00008 -0.03587 0.90687 0.00228 -0.00097 -0.00045 -0.00085 -0.00057 -0.00071 0.05717 -0.00132 0.00000 -0.00179 0.41827 -0.20997 0.00034 0.35570 -0.00008 0.27756 0.00054 -0.11028 0.25508 0.00012 -0.03034 0.00021 -0.06604 0.00001 -0.04091 -0.00016 -0.09904 0.06847 -0.00006 -0.00290 -0.12131 0.26368 0.08825 0.00035 0.25785 -0.00004 0.27645 -0.00036 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0.000000 3.830646 4.010508 4.660465 2.134381 5.226215 1.095101 5.051933 2.609624 6.039608 5.142977 0.000000 2.825459 2.330340 3.899073 2.108291 4.192766 1.100962 4.646305 3.140119 5.143589 3.784851 1.895879 0.000000 4.3312108 2.1270645 1.9347912 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= 79 79 79 79 79 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 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= 1378 NPrTT= 6698 LenC2= 1348 LenP2D= 4827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 4.29D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -628.428883363498 -627.921281087809 0.507602275689 -628.484408220311 -0.563127132502 -628.717107197509 -0.232698977197 -628.730209636046 -0.013102438537 -628.737766830361 -0.007557194315 -628.739100490154 -0.001333659793 -628.739141833671 -0.000041343517 -628.739142483703 -0.000000650032 -628.739196797779 -0.000054314075 -628.739196829584 -0.000000031806 -628.739196789227 0.000000040358 -628.739196844337 -0.000000055111 -628.739196845482 -0.000000001145 -628.739196845578 -0.000000000095 -628.739196845598 -0.000000000020 -628.739196845603 -0.000000000006 -628.739196846 17 6.274762305685e+02 -2.060071583661e+03 5.160155683816e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191868. IVT= 38734 IEndB= 38734 NGot= 939524096 MDV= 934234943 LenX= 934234943 LenY= 934228102 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.66540102e-04 -1.52240080e+00 2.18371712e-01 1 2 3 4 5 6 7 8 9 10 11 12 16 8 6 6 6 6 1 1 1 1 1 1 -0.000396184 -0.091021914 0.098771580 -0.000015512 0.138527043 -0.069289578 0.024082799 -0.025801867 -0.012471216 -0.023638671 -0.025584616 -0.012239813 0.010385275 0.004174394 -0.002476174 -0.010396525 0.004311870 -0.002434119 -0.007902252 -0.007567374 0.003339248 0.007892214 -0.007660417 0.003321869 0.006141626 -0.002856682 -0.001894441 -0.000858611 0.008200044 -0.001351393 -0.006168702 -0.002876973 -0.001916481 0.000874542 0.008156492 -0.001359483 0.138527043 0.035575225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -628.782873503948 -628.782930952662 -0.000057448715 -628.782881710375 0.000049242287 -628.782944329533 -0.000062619157 -628.782946750452 -0.000002420919 -628.782922349872 0.000024400580 -628.782922431941 -0.000000082068 -628.782922395885 0.000000036055 -628.782922436498 -0.000000040613 -628.782922439700 -0.000000003202 -628.782922439916 -0.000000000216 -628.782922439935 -0.000000000019 -628.782922439942 -0.000000000007 -628.782922440 13 6.265684298897e+02 -2.039429762428e+03 5.064608603055e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191868. IVT= 38734 IEndB= 38734 NGot= 939524096 MDV= 934234943 LenX= 934234943 LenY= 934228102 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= 3240 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 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 -88.193614 -18.732227 -9.943053 -9.943031 -9.919308 -9.919303 -7.790613 -5.811110 -5.809342 -5.803310 -0.883926 -0.735677 -0.713035 -0.642217 -0.535065 -0.511815 -0.451274 -0.431822 -0.401119 -0.394950 -0.341369 -0.340453 -0.329834 -0.263382 -0.254113 -0.211198 -0.190956 -0.063817 -0.051731 -0.028804 -0.001631 0.001258 0.091716 0.119544 0.130493 0.137368 0.197711 0.201771 0.234261 0.251802 0.266983 0.286981 0.288106 0.301955 0.302907 0.324364 0.362503 0.389572 0.425035 0.436973 0.458506 0.505872 0.548340 0.563953 0.599695 0.623120 0.709371 0.714473 0.763102 0.794074 0.821535 0.881266 0.921740 1.076340 1.078410 1.122608 1.148430 1.279091 1.279848 1.456759 5.067131 5.095583 5.114425 7.376421 22.319738 22.373682 22.622147 22.667922 41.437540 191.615862 121.096635 29.121316 15.954941 15.957263 15.956551 15.957168 18.398491 17.462089 17.465892 17.474112 2.560212 1.973007 1.597772 2.177407 1.404868 1.631152 1.137158 1.206076 1.570793 1.366438 1.393613 1.348228 2.168633 1.314487 1.173007 2.156674 2.260232 1.345105 1.578036 2.486663 2.543124 2.171903 1.120895 1.127587 1.288173 1.431975 0.861377 0.727761 1.343204 1.277307 1.603742 1.371604 1.216804 1.355540 1.653286 1.436345 1.636081 1.356646 1.566875 2.037459 1.509302 2.556158 2.683037 2.981268 2.557874 2.608788 2.629779 2.576503 2.886773 2.807012 2.767947 3.336319 3.137296 2.920396 2.725064 2.686439 2.583981 2.789037 2.884436 4.714984 13.862128 13.847119 13.872059 29.725676 57.392462 57.388519 57.403039 57.403697 105.857329 495.270264 6.265684298897D+02 PT224.900S 2017-04-20T09:20:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O C C C C H H H H H H 0.798140 -0.700218 -0.314705 -0.314439 -0.488555 -0.488438 0.248581 0.248411 0.234364 0.271265 0.234370 0.271225 0.00000 -9.91930 -7.79061 -5.81111 -5.80934 -5.80331 -0.88393 -0.73568 -0.71303 -0.64222 -0.53506 -0.51182 -0.45127 -0.43182 -0.40112 -0.39495 -0.34137 -0.34045 -0.32983 -0.26338 -0.25411 -0.21120 -0.19096 -0.06382 -0.05173 -0.02880 -0.00163 0.00126 0.09172 0.11954 0.13049 0.13737 0.19771 0.20177 0.23426 0.25180 0.26698 0.28698 0.28811 0.30196 0.30291 0.32436 0.36250 0.38957 0.42503 0.43697 0.45851 0.50587 0.54834 0.56395 0.59969 0.62312 0.70937 0.71447 0.76310 0.79407 0.82153 0.88127 0.92174 1.07634 1.07841 1.12261 1.14843 1.27909 1.27985 1.45676 5.06713 5.09558 5.11442 7.37642 22.31974 22.37368 22.62215 22.66792 41.43754 191.61586 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 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 -88.19361 -18.73223 -9.94305 -9.94303 -9.91931 -9.91930 -7.79061 -5.81111 -5.80934 -5.80331 -0.88393 -0.73568 -0.71303 -0.64222 -0.53506 -0.51182 -0.45127 -0.43182 -0.40112 -0.39495 -0.34137 -0.34045 -0.32983 -0.26338 -0.25411 -0.21120 -0.19096 -0.06382 -0.05173 -0.02880 -0.00163 0.00126 0.09172 0.11954 0.13049 0.13737 0.19771 0.20177 0.23426 0.25180 0.26698 0.28698 0.28811 0.30196 0.30291 0.32436 0.36250 0.38957 0.42503 0.43697 0.45851 0.50587 0.54834 0.56395 0.59969 0.62312 0.70937 0.71447 0.76310 0.79407 0.82153 0.88127 0.92174 1.07634 1.07841 1.12261 1.14843 1.27909 1.27985 1.45676 5.06713 5.09558 5.11442 7.37642 22.31974 22.37368 22.62215 22.66792 41.43754 191.61586 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11463 0.00007 0.00000 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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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74117 1.22714 0.98025 1.00452 1.13565 0.80658 1.79442 1.79287 1.80338 0.21047 0.21000 0.20964 0.65964 0.64458 0.76724 0.42830 0.25083 0.69900 1.13287 0.85899 0.97460 1.03127 1.21631 0.81205 1.22413 0.53198 0.31806 0.52522 1.17457 0.81415 0.76187 0.56829 0.81405 0.91898 0.81493 0.13749 0.15774 0.18824 1.17457 0.81415 0.76188 0.56828 0.81408 0.91903 0.81483 0.13746 0.15770 0.18830 1.17448 0.81434 0.76376 0.55533 0.85032 0.96199 0.78967 0.15629 0.18502 0.17346 1.17448 0.81434 0.76376 0.55534 0.85036 0.96201 0.78962 0.15625 0.18498 0.17356 0.50624 0.24140 0.50624 0.24139 0.50743 0.25720 0.49573 0.22143 0.50743 0.25720 0.49573 0.22144 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O C C C C H H H H H H 0.634293 -0.625483 -0.350324 -0.350274 -0.424655 -0.424694 0.252360 0.252362 0.235368 0.282842 0.235374 0.282831 0.00000 -3.24933541e-04 -1.54485115e+00 -3.42600856e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0008 -3.9266 -0.8708 4.0220 -37.6185 -44.5347 -44.2904 -0.0029 -0.0011 -3.8258 4.5294 -2.3868 -2.1426 -0.0029 -0.0011 -3.8258 -0.0120 -5.2017 -36.5615 -0.0035 0.5597 -25.9758 0.0031 3.1126 -14.0511 -0.0015 -553.0984 -206.4821 -206.4848 0.0123 0.0078 0.0190 -21.9673 0.0005 -6.8146 -123.0077 -122.4065 -72.2450 0.9413 0.0011 0.0068 0 -628.7829224 7.26E-9 2.51E-4 3.3674925,-1.7745375,-1.5929551,-0.002129,-0.0008392,-2.8443557 C01 [X(C4H6O1S1)] -0.0003249 -1.5448511 -0.3426009 @ -0.000002376 0.000958667 0.000268871 -0.000006949 -0.000590634 0.000275469 0.000489000 -0.000060672 -0.000261518 -0.000479435 -0.000059682 -0.000246114 -0.000037080 0.000077747 0.000182211 0.000023253 0.000092014 0.000200048 -0.000154000 -0.000122979 -0.000000815 0.000156619 -0.000124135 -0.000005106 0.000028128 -0.000023594 -0.000024342 -0.000034634 -0.000058505 -0.000171431 -0.000024232 -0.000024296 -0.000029970 0.000041706 -0.000063930 -0.000187304 96.1072 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.1,6.3/rA:12S3O1C3C3C3C3HHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000014217 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H6OS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 96.1072 0 1 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.1,6.3/rA:12S3O1C3C3C3C3HHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31292.inp" -scrdir="/scratch/" chk=000014217-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 000014217 1 2 3 4 5 6 7 8 9 10 11 12 32 16 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (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| 0.001058 0.000261 0.009610 0.003534 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.383531e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 277.6175371732 80 180 80 27 27 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 96.1072 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.1,6.3/rA:12S3O1C3C3C3C3HHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 1.675901 0.000000 1.914839 2.825123 0.000000 1.914897 2.825200 2.841686 0.000000 2.784215 2.938087 1.343833 3.753875 0.000000 2.784250 2.938211 3.754210 1.343826 4.323827 0.000000 2.571329 3.810539 1.093905 3.162268 2.202366 4.271604 0.000000 2.571368 3.810585 3.161972 1.093904 4.270965 2.202374 3.097589 0.000000 3.830606 4.010385 2.134382 4.660105 1.095102 5.226243 2.609599 5.051195 0.000000 2.825469 2.330203 2.108304 3.898434 1.100958 4.192256 3.140122 4.645469 1.895872 0.000000 3.830646 4.010508 4.660465 2.134381 5.226216 1.095101 5.051934 2.609625 6.039609 5.142977 0.000000 2.825459 2.330340 3.899072 2.108291 4.192766 1.100962 4.646305 3.140119 5.143589 3.784850 1.895879 0.000000 C4H6OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 96.1072 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.1,6.3/rA:12S3O1C3C3C3C3HHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;; 4.3312108 2.1270641 1.9347910 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= 1378 NPrTT= 6698 LenC2= 1348 LenP2D= 4827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 4.29D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -628.445415148309 -627.380845235200 1.064569913109 -628.331875043555 -0.951029808355 -628.712972894579 -0.381097851023 -628.769938355068 -0.056965460489 -628.780054650303 -0.010116295235 -628.782629952051 -0.002575301747 -628.782873796375 -0.000243844324 -628.782876124529 -0.000002328155 -628.782876509685 -0.000000385155 -628.782966073559 -0.000089563874 -628.782966183023 -0.000000109465 -628.782966111618 0.000000071406 -628.782966191966 -0.000000080349 -628.782966195924 -0.000000003958 -628.782966196136 -0.000000000211 -628.782966196191 -0.000000000056 -628.782966196184 0.000000000008 -628.782966196 18 6.265682776644e+02 -2.039429439438e+03 5.064606584046e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192000. IVT= 38866 IEndB= 38866 NGot= 939524096 MDV= 934234811 LenX= 934234811 LenY= 934227970 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= 3240 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= 939523892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6160875. 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= 3240 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= 3.67D-15 2.56D-09 XBig12= 1.42D+02 6.19D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.67D-15 2.56D-09 XBig12= 9.32D+01 2.74D+00. 36 vectors produced by pass 2 Test12= 3.67D-15 2.56D-09 XBig12= 6.18D-01 2.53D-01. 36 vectors produced by pass 3 Test12= 3.67D-15 2.56D-09 XBig12= 4.55D-04 4.71D-03. 24 vectors produced by pass 4 Test12= 3.67D-15 2.56D-09 XBig12= 6.61D-08 3.99D-05. 3 vectors produced by pass 5 Test12= 3.67D-15 2.56D-09 XBig12= 3.47D-12 3.32D-07. 2 vectors produced by pass 6 Test12= 3.67D-15 2.56D-09 XBig12= 2.37D-16 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 173 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.171 0.002 58.258 0.002 9.325 52.028 139.571 0.004 139.501 0.005 42.023 111.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT138.700S 2017-04-20T09:21:18.000+02:00 -88.19361 -18.73225 -9.94306 -9.94304 -9.91932 -9.91931 -7.79061 -5.81111 -5.80934 -5.80331 -0.88393 -0.73568 -0.71304 -0.64222 -0.53507 -0.51182 -0.45128 -0.43183 -0.40112 -0.39495 -0.34137 -0.34046 -0.32984 -0.26339 -0.25412 -0.21121 -0.19097 -0.06382 -0.05173 -0.02881 -0.00164 0.00125 0.09171 0.11954 0.13049 0.13736 0.19770 0.20177 0.23426 0.25175 0.26698 0.28693 0.28811 0.30192 0.30283 0.32433 0.36247 0.38955 0.42505 0.43699 0.45857 0.50587 0.54834 0.56395 0.59976 0.62313 0.70937 0.71447 0.76309 0.79407 0.82154 0.88132 0.92173 1.07634 1.07840 1.12259 1.14842 1.27911 1.27986 1.45676 5.06712 5.09559 5.11441 7.37644 22.31973 22.37367 22.62214 22.66792 41.43752 191.61587 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O C C C C H H H H H H 0.634310 -0.625470 -0.350304 -0.350254 -0.424765 -0.424803 0.252365 0.252368 0.235375 0.282905 0.235381 0.282893 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S O C C C C 0.634310 -0.625470 -0.097939 -0.097886 0.093515 0.093470 0.00000 8.81387370e-05 -1.56587045e+00 -2.27885396e-01 8.31714464e+01 1.92503662e-03 5.82577559e+01 1.93238772e-03 9.32478032e+00 5.20280512e+01 -8.6870 -0.0007 0.0018 0.0033 11.4218 16.0884 94.6213 151.1766 187.6266 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 94.6173 151.1660 187.6262 238.8183 267.6123 428.7792 447.5743 499.5224 533.4034 560.8788 659.0288 791.7914 916.3033 926.2560 945.0760 958.5414 987.8006 994.8471 1188.5612 1209.0401 1359.6283 1362.7056 1602.2880 1611.7662 3062.9152 3064.1969 3167.1559 3169.3675 3201.5766 3202.4905 3.6690 2.1486 2.9274 4.5827 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