Gaussian 09 GINC-KIMIK2033 CBGUSER 000216681 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.17219999999998 0 1 AuxInfo=1/0/N:6,5,4,7,3,1,2/CRV:4.3,5.1/rA:13SSO1CCCC3HHHHHH/rB:s1;;;s1s4;s4;s2s3s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10566.inp" -scrdir="/scratch/" chk=000216681.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 000216681 1 2 3 4 5 6 7 8 9 10 11 12 13 32 32 16 12 12 12 12 1 1 1 1 1 1 31.9720718 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 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 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 1 1 2 3 4 4 4 4 5 5 6 6 6 2 5 7 7 5 6 7 8 9 10 11 12 13 2.0772 1.8138 1.8153 1.1906 1.5248 1.5284 1.5219 1.1283 1.1085 1.1081 1.0977 1.1008 1.0964 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 2 1 5 5 5 6 6 7 1 1 1 4 4 9 4 4 4 11 11 12 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 5 7 6 7 8 7 8 8 4 9 10 9 10 10 11 12 13 12 13 13 3 4 4 94.7939 95.9094 111.3813 111.8575 109.304 109.3648 108.7003 106.0488 107.9965 110.4458 108.2063 112.0599 111.5295 106.5527 112.2227 111.1539 111.3917 106.7447 107.6084 107.4614 118.6502 112.8674 128.4788 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 5 2 2 2 1 1 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 6 6 8 8 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 5 5 5 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 4 9 10 3 4 1 9 10 1 9 10 1 9 10 11 12 13 11 12 13 11 12 13 2 3 2 3 2 3 -23.328 38.8868 -83.9708 159.7533 -175.1523 4.2134 -164.8228 -42.9559 76.4063 -42.09 79.777 -160.8609 75.0471 -163.086 -43.7238 58.1548 177.6139 -62.5759 -65.9977 53.4614 173.2716 178.6406 -61.9003 57.9098 22.3607 -158.3503 146.2335 -34.4775 -96.7189 82.5701 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 76 100 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 13 13 13 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= 1953 NPrTT= 9208 LenC2= 1875 LenP2D= 6455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.61D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00444 0.00879 0.02842 0.03715 0.04766 0.05195 0.05386 0.05594 0.05673 0.06631 0.10607 0.11001 0.14378 0.15631 0.15886 0.16025 0.16091 0.18945 0.21341 0.22942 0.24590 0.25315 0.29311 0.29869 0.30341 0.31144 0.32755 0.32823 0.33601 0.34007 0.34364 1.03559 RFO step: Lambda=-3.81221034D-07. 1 2 3 0.00229689 0.00000509 0.00000000 0.00001298 0.00001203 0.00001203 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 4.34407 3.59674 3.55574 2.34956 2.90238 2.91925 2.91600 2.10150 2.08378 2.08290 2.08723 2.08416 2.08608 1.56401 1.64247 1.96746 1.93718 1.88487 1.92698 1.90942 1.83236 1.90799 1.89027 1.84061 1.94801 1.95104 1.92185 1.93768 1.92202 1.92920 1.88094 1.89545 1.89733 2.09792 1.98785 2.19740 -0.40502 0.75539 -1.37058 2.85558 -3.11193 0.02416 -3.06469 -0.97390 1.18730 -0.89267 1.19812 -2.92386 1.10701 -3.08539 -0.92418 0.98807 3.06983 -1.11659 -1.18953 0.89223 2.98900 3.08549 -1.11593 0.98084 0.50331 -2.64415 2.69810 -0.44936 -1.52895 1.60678 0.00004 -0.00016 -0.00021 0.00026 0.00011 -0.00006 -0.00003 0.00005 0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00005 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00092 -0.00005 -0.00066 0.00003 0.00030 -0.00036 -0.00018 -0.00013 0.00010 0.00005 0.00015 0.00008 0.00008 -0.00002 0.00015 0.00021 -0.00017 -0.00057 0.00038 -0.00001 0.00014 0.00018 0.00020 0.00039 -0.00005 -0.00032 -0.00035 0.00005 -0.00017 0.00021 -0.00012 0.00005 -0.00003 -0.00030 0.00020 0.00015 0.00126 -0.00075 -0.00093 -0.00082 -0.00079 -0.00176 -0.00094 -0.00059 -0.00134 -0.00041 -0.00007 -0.00081 -0.00066 -0.00032 -0.00106 -0.00170 -0.00192 -0.00193 -0.00192 -0.00214 -0.00216 -0.00229 -0.00251 -0.00253 0.00153 0.00052 0.00196 0.00095 0.00220 0.00119 -0.00028 -0.00094 -0.00085 0.00030 0.00044 -0.00014 -0.00015 0.00028 0.00003 0.00001 -0.00008 0.00006 -0.00015 -0.00035 0.00001 0.00003 -0.00035 0.00005 0.00007 0.00037 -0.00017 -0.00027 0.00062 -0.00004 -0.00001 -0.00028 0.00001 0.00027 0.00008 0.00016 -0.00017 -0.00021 -0.00014 0.00034 -0.00004 -0.00030 -0.00123 0.00120 0.00099 0.00071 0.00083 0.00095 -0.00062 -0.00003 -0.00023 -0.00077 -0.00018 -0.00038 -0.00112 -0.00054 -0.00074 -0.00363 -0.00362 -0.00365 -0.00325 -0.00324 -0.00327 -0.00330 -0.00329 -0.00332 -0.00042 -0.00029 -0.00059 -0.00046 -0.00021 -0.00008 0.00065 -0.00099 -0.00151 0.00032 0.00074 -0.00050 -0.00034 0.00014 0.00013 0.00006 0.00007 0.00014 -0.00006 -0.00039 0.00012 0.00025 -0.00055 -0.00052 0.00047 0.00035 -0.00003 -0.00011 0.00082 0.00036 -0.00005 -0.00060 -0.00035 0.00032 -0.00009 0.00037 -0.00029 -0.00016 -0.00018 0.00004 0.00010 -0.00014 0.00002 0.00044 0.00007 -0.00012 0.00003 -0.00080 -0.00155 -0.00063 -0.00157 -0.00116 -0.00024 -0.00118 -0.00178 -0.00086 -0.00181 -0.00533 -0.00555 -0.00559 -0.00516 -0.00538 -0.00542 -0.00559 -0.00581 -0.00585 0.00110 0.00022 0.00138 0.00049 0.00200 0.00112 4.34472 3.59575 3.55423 2.34989 2.90311 2.91875 2.91566 2.10165 2.08391 2.08296 2.08730 2.08431 2.08601 1.56362 1.64259 1.96771 1.93663 1.88434 1.92745 1.90976 1.83233 1.90787 1.89109 1.84097 1.94796 1.95045 1.92149 1.93800 1.92192 1.92957 1.88066 1.89529 1.89716 2.09796 1.98795 2.19726 -0.40499 0.75583 -1.37051 2.85546 -3.11191 0.02336 -3.06623 -0.97453 1.18573 -0.89383 1.19788 -2.92505 1.10523 -3.08625 -0.92599 0.98274 3.06428 -1.12218 -1.19469 0.88686 2.98358 3.07990 -1.12174 0.97499 0.50441 -2.64393 2.69947 -0.44887 -1.52695 1.60789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000052 0.009531 0.002297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.804621e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 4 4 4 4 5 5 6 6 6 2 5 7 7 5 6 7 8 9 10 11 12 13 2.2988 1.9033 1.8816 1.2433 1.5359 1.5448 1.5431 1.1121 1.1027 1.1022 1.1045 1.1029 1.1039 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 1 5 5 5 6 6 7 1 1 1 4 4 9 4 4 4 11 11 12 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 5 7 6 7 8 7 8 8 4 9 10 9 10 10 11 12 13 12 13 13 3 4 4 89.611 94.1066 112.7269 110.992 107.9949 110.4081 109.4016 104.9865 109.3196 108.3045 105.459 111.6129 111.7866 110.1136 111.021 110.1234 110.5352 107.7701 108.6015 108.7092 120.2018 113.8955 125.9018 -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 5 2 2 2 1 1 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 6 6 8 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 5 5 5 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 4 9 10 3 4 1 9 10 1 9 10 1 9 10 11 12 13 11 12 13 11 12 13 2 3 2 3 2 -23.2058 43.2805 -78.5285 163.6128 -178.3007 1.3843 -175.5935 -55.8003 68.0274 -51.146 68.6473 -167.525 63.4271 -176.7796 -52.9519 56.6122 175.8884 -63.9758 -68.1552 51.1211 171.2569 176.7857 -63.938 56.1978 28.8377 -151.4984 154.5895 -25.7466 -87.6024 -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 0 128.17219999999998 AuxInfo=1/0/N:6,5,4,7,3,1,2/CRV:4.3,5.1/rA:13SSO1CCCC3HHHHHH/rB:s1;;;s1s4;s4;s2s3s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 2.077207 0.000000 4.052479 2.604840 0.000000 2.706254 2.785467 2.447171 0.000000 1.813819 2.869577 3.651626 1.524769 0.000000 4.089307 4.045022 2.898679 1.528377 2.521919 0.000000 2.895951 1.815297 1.190565 1.521939 2.523716 2.488939 0.000000 3.033863 3.293283 2.900319 1.128270 2.176084 2.171334 2.130430 0.000000 2.433825 3.248203 3.982487 2.196219 1.108524 2.679977 2.970569 3.104462 0.000000 2.402868 3.863549 4.564630 2.189273 1.108103 2.931152 3.471174 2.433152 1.776690 0.000000 4.347877 4.178114 3.146688 2.193167 2.788041 1.097719 2.810847 3.108133 2.494335 3.342081 0.000000 4.866557 4.466054 2.656551 2.182175 3.484294 1.100767 2.695652 2.528741 3.718147 3.918426 1.764351 0.000000 4.534112 4.896402 3.945358 2.181820 2.809617 1.096371 3.454586 2.503845 2.987301 2.794428 1.770639 1.771434 0.000000 2.6619919 1.7894326 1.1201617 -9.95233 -9.90884 -7.72477 -7.71734 -5.74847 -5.74190 -5.74181 -5.73563 -5.73367 -5.72389 -1.02476 -0.82286 -0.73994 -0.68549 -0.62262 -0.56870 -0.49764 -0.46630 -0.43392 -0.41149 -0.39651 -0.38812 -0.36912 -0.35542 -0.33732 -0.33219 -0.30561 -0.27865 -0.24039 -0.19468 -0.07636 -0.07156 -0.00185 0.03613 0.07879 0.08505 0.10632 0.12671 0.14856 0.16655 0.17583 0.18648 0.19870 0.20678 0.24849 0.25719 0.27640 0.30959 0.32731 0.34268 0.36726 0.38311 0.38866 0.43497 0.44154 0.49113 0.51426 0.53869 0.56289 0.57050 0.58819 0.59782 0.63768 0.71676 0.73035 0.77191 0.79037 0.86562 0.89932 0.94235 0.95410 1.03146 1.06484 1.08586 1.11414 1.18058 1.32121 1.62078 4.94478 5.05903 5.09509 5.11525 5.13805 5.29348 7.27541 7.40059 22.38907 22.52465 22.58389 22.62911 41.50478 191.51053 191.65147 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 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0.23917 0.40803 -0.61774 0.11668 -0.09445 0.05005 -0.15458 0.00448 -0.33239 0.13243 -0.34293 -1.02652 -0.82425 0.54869 -0.34303 -0.77321 1.45053 1.37821 -0.70822 -1.40190 -0.02964 0.12688 0.02112 -0.01883 0.05119 -0.01361 0.01944 0.04434 -0.15579 0.03197 -0.03290 -0.08092 -0.07959 0.09968 0.01551 -0.03069 0.00620 -0.00002 -0.00002 0.00003 -0.00025 -0.00009 -0.00020 -0.00038 -0.00023 -0.00025 0.00002 -0.00005 0.00003 0.00006 0.00005 0.00004 0.00088 0.01484 -0.05214 0.02924 0.11311 -0.04906 -0.00368 -0.07329 0.05140 0.00480 -0.09147 0.01189 -0.11211 -0.20239 -0.08888 0.05361 0.03799 -0.00845 0.03881 -0.00972 0.00781 0.02159 -0.00436 -0.04095 0.01649 -0.03539 -0.00615 -0.03496 0.08481 0.10824 0.06252 -0.00100 0.00435 0.01977 0.05600 0.07125 0.01095 -0.03901 -0.05026 0.12901 0.02693 0.06518 0.02632 0.02201 -0.04377 -0.04717 0.00138 0.00009 -0.06825 0.03055 -0.02384 0.08531 -0.09411 0.02977 -0.06497 0.10046 0.03868 0.18115 0.16273 -0.24502 0.18098 -0.27111 0.01299 1.11246 0.73567 0.19970 0.46948 -0.02381 0.00707 -0.00627 -0.00684 0.00331 -0.00136 0.00225 0.02970 -0.00020 0.01958 0.00615 0.01281 -0.00416 -0.00233 0.00538 0.00015 0.00018 0.00001 -0.00055 0.00155 -0.00083 -0.00037 0.00356 0.00251 0.00022 -0.00062 0.00083 0.00021 -0.00025 -0.00048 0.00000 0.01119 -0.01292 -0.00910 -0.00627 0.01833 -0.01722 -0.00493 -0.03675 0.02677 0.00486 -0.04503 0.00042 -0.08329 -0.15952 -0.08031 0.02673 0.04967 -0.02108 0.04190 0.02009 0.06592 0.03506 -0.04572 0.10829 0.28971 -0.30502 -0.59303 -0.12198 1.17342 1.46015 1.24688 -0.32981 -0.06183 -0.34605 0.70039 0.29379 0.04059 -0.55049 0.29088 0.20125 0.64391 0.15196 0.93925 0.16266 -0.48973 -0.55606 -0.46750 -0.13514 -0.25417 0.73228 -0.20599 0.16597 -0.73974 -0.08825 -0.13125 0.54126 0.16166 -0.68044 -0.77912 1.20660 -0.55700 0.44965 0.36849 -2.12978 -1.28795 0.37167 -0.22049 0.49373 -0.04062 0.03637 0.02156 -0.03478 -0.00400 -0.09535 -0.14160 -0.12965 -0.06936 0.01521 -0.12677 0.09582 0.04964 -0.02683 -0.02758 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74111 1.22726 0.97847 1.00762 1.08868 0.89527 1.79651 1.78648 1.81274 0.21103 0.21208 0.20870 0.67651 0.55222 0.88306 0.57242 0.31854 0.93247 0.74115 1.22718 0.97938 1.00639 1.09780 0.88964 1.79205 1.79427 1.80871 0.21103 0.21061 0.20925 0.62594 0.65324 0.83068 0.37154 0.57513 0.89556 1.13246 0.85918 0.97979 0.82768 1.17002 1.22234 1.01504 0.25080 0.29516 0.33307 1.17428 0.81415 0.72664 0.52467 0.87902 0.84431 0.91654 0.01054 0.02918 0.15307 1.17427 0.81419 0.71590 0.79878 0.82085 0.90608 0.95085 0.08564 0.17587 0.29409 1.17421 0.81435 0.72540 0.69538 0.87610 0.92481 0.92424 0.14943 0.20809 0.21276 1.17461 0.81381 0.79203 0.47803 0.86521 0.91770 0.71951 0.05685 0.12049 0.19586 0.49824 0.22600 0.50626 0.21320 0.50450 0.20620 0.51105 0.26049 0.50791 0.23752 0.51275 0.26185 -0.7360 -3.7786 -0.0997 3.8509 -62.1256 -57.0576 -56.0553 2.8712 0.0731 -0.0155 -3.7128 1.3553 2.3575 2.8712 0.0731 -0.0155 -75.6635 -25.7473 -3.5344 -16.3617 -8.4050 -1.4173 -27.0078 -4.8979 -1.9117 -0.6699 -826.2880 -518.6278 -95.9367 -14.1836 -4.8073 -34.2493 3.8845 -2.3117 -4.6635 -227.3465 -156.9587 -104.7395 0.2622 -2.1419 -11.8602 0 0 0 0 0 0 0 0 0 0 0 0 0 128.17219999999998 AuxInfo=1/0/N:6,5,4,7,3,1,2/CRV:4.3,5.1/rA:13SSO1CCCC3HHHHHH/rB:s1;;;s1s4;s4;s2s3s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 2.298785 0.000000 4.298312 2.727657 0.000000 2.813494 2.876425 2.485371 0.000000 1.903313 2.974492 3.684368 1.535872 0.000000 4.241506 4.200408 2.895618 1.544799 2.564874 0.000000 3.073175 1.881619 1.243335 1.543081 2.537328 2.535734 0.000000 2.990116 3.268295 2.966213 1.112068 2.156597 2.182761 2.122565 0.000000 2.481297 3.227041 3.886625 2.196006 1.102690 2.807997 2.876646 3.091710 0.000000 2.440466 3.982136 4.605091 2.197824 1.102226 2.906389 3.498750 2.469639 1.807414 0.000000 4.548318 4.384475 3.121455 2.197831 2.808082 1.104515 2.861946 3.108168 2.599470 3.261489 0.000000 4.994398 4.564346 2.616172 2.185201 3.513407 1.102892 2.710515 2.545395 3.804460 3.910307 1.783224 0.000000 4.626513 5.034750 3.951632 2.191208 2.857980 1.103904 3.495284 2.501808 3.196522 2.765051 1.793437 1.793329 0.000000 2.4900124 1.6441659 1.0318538 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 9208 LenC2= 1862 LenP2D= 6379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 5.10D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 96 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1026.68849113185 -1026.10759543403 0.580895697826 -1026.60328913486 -0.495693700835 -1026.88585806714 -0.282568932279 -1026.88695853057 -0.001100463426 -1026.89363660332 -0.006678072758 -1026.89408779078 -0.000451187461 -1026.89418521706 -0.000097426278 -1026.89418908580 -0.000003868733 -1026.89419084270 -0.000001756899 -1026.89425696773 -0.000066125036 -1026.89425706362 -0.000000095890 -1026.89425692393 0.000000139693 -1026.89425708918 -0.000000165249 -1026.89425709216 -0.000000002986 -1026.89425709232 -0.000000000155 -1026.89425709234 -0.000000000020 -1026.89425709234 -0.000000000001 -1026.89425709 18 1.024373696514e+03 -3.325389480926e+03 8.267330372092e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.89549881e-01 -1.48661696e+00 -3.92355174e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 8 6 6 6 6 1 1 1 1 1 1 0.064435090 -0.043105933 -0.018010718 -0.004463923 0.060175599 0.016655134 -0.076313593 0.049478240 -0.000490734 -0.009570988 -0.011905664 -0.009492870 -0.016651348 -0.021719379 0.008246021 -0.011148816 -0.001656614 -0.000881512 0.050528233 -0.040530980 -0.004246234 0.002027936 0.002221371 0.009475232 -0.001926013 0.004157263 -0.001556252 0.001337838 0.004886923 -0.000866393 0.002003519 0.001191537 0.004759820 -0.000906223 0.001836080 -0.001665360 0.000648289 -0.005028444 -0.001926135 0.076313593 0.024920498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1026.91766097510 -1026.91768802616 -0.000027051061 -1026.91768786130 0.000000164863 -1026.91768848916 -0.000000627860 -1026.91768855907 -0.000000069909 -1026.91768857790 -0.000000018838 -1026.91768857965 -0.000000001747 -1026.91768857979 -0.000000000142 -1026.91768857980 -0.000000000004 -1026.91768857980 0.000000000000 -1026.91768858 10 1.023599003426e+03 -3.291148435515e+03 8.101621324878e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74116 1.22717 0.97978 1.00729 1.09657 0.90890 1.79518 1.78475 1.81158 0.21199 0.21389 0.20945 0.64789 0.50406 0.86135 0.58905 0.40296 0.92801 0.74119 1.22711 0.98047 1.00625 1.10467 0.89629 1.79054 1.79184 1.80873 0.21208 0.21253 0.20979 0.59375 0.59791 0.82361 0.40320 0.61020 0.91772 1.13257 0.85909 0.98402 0.85662 1.12732 1.22621 1.00747 0.25931 0.32970 0.35179 1.17433 0.81414 0.72899 0.53466 0.87180 0.82902 0.92127 0.01333 0.02621 0.14946 1.17436 0.81419 0.71709 0.80438 0.78972 0.90094 0.94005 0.09339 0.20901 0.27419 1.17423 0.81436 0.72522 0.70246 0.86629 0.91966 0.92487 0.14161 0.20343 0.20988 1.17478 0.81383 0.79150 0.52045 0.83814 0.89464 0.68626 0.05561 0.11322 0.20499 0.50418 0.22180 0.50746 0.20823 0.50714 0.20966 0.50812 0.26792 0.50604 0.23970 0.50940 0.27134 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O C C C C H H H H H H 0.078964 0.072102 -0.134087 -0.063215 -0.717327 -0.682024 -0.093417 0.274014 0.284311 0.283200 0.223962 0.254256 0.219260 0.00000 -2.07168060e-01 -1.47795631e+00 -4.60864205e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5266 -3.7566 -0.1171 3.7951 -61.9590 -56.7704 -56.4649 3.0001 0.5084 -0.2477 -3.5609 1.6277 1.9332 3.0001 0.5084 -0.2477 -77.8514 -23.5211 3.7767 -17.4026 -8.8116 -1.1550 -28.7684 -4.3818 -0.2178 0.0029 -889.3984 -544.9198 -97.9232 -10.6743 12.6605 -28.4999 1.6310 18.5434 -7.8651 -244.0120 -168.8556 -111.3007 -1.8573 6.3137 -10.1903 0 -1026.9176886 5.013E-9 1.223E-4 -2.6474386,1.2101761,1.4372624,2.2304986,0.3779783,-0.1841368 C01 [X(C4H6O1S2)] -0.2071681 -1.4779563 -0.0460864 @ -0.000112461 -0.000104538 -0.000008535 -0.000236304 -0.000044054 -0.000012149 -0.000240616 0.000132617 -0.000001781 -0.000261057 0.000051767 -0.000005683 0.000312533 0.000124906 0.000041569 0.000131845 -0.000025577 -0.000023160 0.000451156 -0.000090861 0.000031048 0.000048841 -0.000013934 -0.000044718 -0.000032455 -0.000014712 0.000011881 -0.000012533 0.000001708 -0.000005470 -0.000011876 -0.000036605 -0.000007558 -0.000021505 0.000000916 0.000018616 -0.000015569 0.000018368 0.000005939 128.17219999999998 AuxInfo=1/0/N:6,5,4,7,3,1,2/CRV:4.3,5.1/rA:13SSO1CCCC3HHHHHH/rB:s1;;;s1s4;s4;s2s3s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000216681 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H6OS2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.17219999999998 0 1 AuxInfo=1/0/N:6,5,4,7,3,1,2/CRV:4.3,5.1/rA:13SSO1CCCC3HHHHHH/rB:s1;;;s1s4;s4;s2s3s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16156.inp" -scrdir="/scratch/" chk=000216681-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 000216681 1 2 3 4 5 6 7 8 9 10 11 12 13 32 32 16 12 12 12 12 1 1 1 1 1 1 31.9720718 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 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 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| 0.000553 0.000139 0.011823 0.003418 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.465483e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 430.4696025811 98 216 98 35 35 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 128.17219999999998 AuxInfo=1/0/N:6,5,4,7,3,1,2/CRV:4.3,5.1/rA:13SSO1CCCC3HHHHHH/rB:s1;;;s1s4;s4;s2s3s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 2.298786 0.000000 4.298312 2.727657 0.000000 2.813493 2.876426 2.485371 0.000000 1.903313 2.974492 3.684369 1.535872 0.000000 4.241506 4.200408 2.895619 1.544800 2.564874 0.000000 3.073175 1.881619 1.243335 1.543081 2.537328 2.535734 0.000000 2.990116 3.268295 2.966213 1.112068 2.156596 2.182760 2.122565 0.000000 2.481297 3.227042 3.886624 2.196005 1.102690 2.807997 2.876646 3.091709 0.000000 2.440466 3.982136 4.605091 2.197823 1.102225 2.906389 3.498749 2.469639 1.807414 0.000000 4.548318 4.384475 3.121455 2.197830 2.808082 1.104515 2.861946 3.108167 2.599470 3.261489 0.000000 4.994398 4.564346 2.616173 2.185201 3.513407 1.102893 2.710515 2.545395 3.804460 3.910308 1.783224 0.000000 4.626514 5.034750 3.951633 2.191209 2.857980 1.103904 3.495284 2.501808 3.196522 2.765051 1.793437 1.793329 0.000000 C4H6OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 128.17219999999998 AuxInfo=1/0/N:6,5,4,7,3,1,2/CRV:4.3,5.1/rA:13SSO1CCCC3HHHHHH/rB:s1;;;s1s4;s4;s2s3s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 2.4900114 1.6441663 1.0318537 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= 1953 NPrTT= 9208 LenC2= 1862 LenP2D= 6379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 5.10D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1026.71111846807 -1026.06272650688 0.648391961187 -1026.64286480725 -0.580138300370 -1026.89677611558 -0.253911308331 -1026.89810832136 -0.001332205774 -1026.91668062773 -0.018572306374 -1026.91743535037 -0.000754722645 -1026.91768199319 -0.000246642817 -1026.91768185153 0.000000141657 -1026.91768798608 -0.000006134541 -1026.91770702862 -0.000019042541 -1026.91770706431 -0.000000035698 -1026.91770685727 0.000000207041 -1026.91770714036 -0.000000283082 -1026.91770715929 -0.000000018936 -1026.91770715959 -0.000000000296 -1026.91770715961 -0.000000000018 -1026.91770715961 -0.000000000006 -1026.91770716 18 1.023599014840e+03 -3.291148567936e+03 8.101622433551e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 939524096 MDV= 927706847 LenX= 927706847 LenY= 927696802 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12713340. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.25D-15 2.38D-09 XBig12= 2.28D+02 8.07D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.25D-15 2.38D-09 XBig12= 1.28D+02 2.10D+00. 39 vectors produced by pass 2 Test12= 5.25D-15 2.38D-09 XBig12= 8.54D-01 1.80D-01. 39 vectors produced by pass 3 Test12= 5.25D-15 2.38D-09 XBig12= 7.62D-04 3.91D-03. 29 vectors produced by pass 4 Test12= 5.25D-15 2.38D-09 XBig12= 1.85D-07 4.45D-05. 5 vectors produced by pass 5 Test12= 5.25D-15 2.38D-09 XBig12= 1.63D-11 4.44D-07. 2 vectors produced by pass 6 Test12= 5.25D-15 2.38D-09 XBig12= 1.88D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 192 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.190 -3.207 86.833 -1.069 1.870 44.579 219.804 -29.009 195.000 -3.453 11.654 72.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT204.800S 2017-11-22T02:51:25.000+01:00 -88.12814 -88.12154 -18.79317 -10.03006 -9.95820 -9.95503 -9.91172 -7.72747 -7.72051 -5.75149 -5.74578 -5.74539 -5.74021 -5.73691 -5.72764 -0.99325 -0.79082 -0.71677 -0.67577 -0.61688 -0.56854 -0.49288 -0.45546 -0.42448 -0.40904 -0.38954 -0.37574 -0.36456 -0.35240 -0.33309 -0.32634 -0.30660 -0.26474 -0.24021 -0.20548 -0.12640 -0.08319 -0.02237 0.00190 0.07735 0.08710 0.10581 0.13066 0.14919 0.15471 0.17121 0.17890 0.19584 0.20342 0.25089 0.25347 0.27517 0.30691 0.32616 0.34302 0.36218 0.37308 0.38693 0.42716 0.43453 0.47713 0.49381 0.52753 0.55195 0.56425 0.58065 0.58885 0.64376 0.72598 0.73027 0.75387 0.78791 0.85387 0.88709 0.94171 0.96539 1.04487 1.06535 1.08528 1.12178 1.15541 1.30479 1.61163 5.06024 5.06969 5.09848 5.10441 5.11753 5.16926 7.28516 7.34281 22.37673 22.51593 22.57925 22.61987 41.49488 191.50036 191.58336 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O C C C C H H H H H H 0.079003 0.072124 -0.134091 -0.063217 -0.717366 -0.681991 -0.093439 0.274014 0.284310 0.283187 0.223958 0.254262 0.219247 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S S O C C C C 0.079003 0.072124 -0.134091 0.210797 -0.149870 0.015476 -0.093439 0.00000 -3.99218767e-01 -1.43857822e+00 -1.52214641e-02 9.91904740e+01 -3.20747749e+00 8.68330434e+01 -1.06894901e+00 1.87018490e+00 4.45792683e+01 -12.1441 0.0011 0.0022 0.0028 5.9866 13.5321 80.2082 155.3482 183.2951 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 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 80.1883 155.3447 183.2890 266.1298 311.4383 337.8564 370.8792 399.6866 452.2673 573.0115 655.6353 673.9177 851.8817 885.1356 944.7596 1022.7691 1091.1099 1119.3679 1158.3743 1239.5152 1278.9992 1300.4529 1391.9126 1432.0512 1469.2452 1476.6402 1644.1645 2966.8991 2995.7956 3033.1669 3094.3520 3104.6909 3115.1291 7.6656 3.0081 1.0688 2.9176 3.8231 7.0031 10.5398 8.1373 10.1917 5.2375 3.8856 4.8857 3.0492 1.5954 1.9690 1.3845 2.7160 1.2349 1.8432 1.2512 1.5471 1.3573 1.1872 1.0977 1.0437 1.0523 12.2540 1.0813 1.0353 1.0571 1.1009 1.1001 1.1082 0.0290 0.0428 0.0212 0.1217 0.2185 0.4710 0.8542 0.7659 1.2282 1.0132 0.9841 1.3074 1.3038 0.7365 1.0355 0.8533 1.9051 0.9117 1.4572 1.1326 1.4911 1.3525 1.3551 1.3263 1.3275 1.3519 19.5172 5.6078 5.4746 5.7301 6.2107 6.2477 6.3362 1.2618 1.6563 0.3369 4.7647 0.6845 1.9316 1.6502 17.0000 1.6948 5.0306 9.6253 3.8310 76.4500 15.2365 22.8355 6.8008 26.8514 2.7057 3.7797 3.3547 7.6408 2.2194 20.5624 9.4930 18.4506 8.6001 245.0674 3.8235 21.0395 16.1346 21.3744 9.8508 8.5700 16 16 8 6 6 6 6 1 1 1 1 1 1 0.00 0.04 -0.13 -0.03 -0.04 0.27 0.03 0.03 -0.40 -0.03 -0.02 0.02 0.04 -0.04 -0.11 0.03 0.04 0.30 0.01 -0.01 -0.11 -0.23 -0.09 0.01 0.10 -0.12 -0.10 0.04 -0.02 -0.17 0.21 0.18 0.31 -0.04 0.00 0.33 -0.03 0.01 0.46 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