Gaussian 09 GINC-KIMIK2024 CBGUSER 000198370 EM64L-G09RevD.01 3-Nov-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 131.069661 0 1 AuxInfo=1/0/N:7,5,6,4,3,2,1/CRV:4.1,6.4/rA:16SP4OO1CCCHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17229.inp" -scrdir="/scratch/" chk=000198370.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 000198370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 31 16 16 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 2 3 5 5 5 6 6 6 7 7 7 2 6 3 4 5 7 8 9 10 11 12 13 14 15 16 2.1032 1.8218 1.6649 1.481 1.8582 1.4378 1.1014 1.0994 1.0952 1.102 1.0969 1.0972 1.1025 1.0954 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 1 1 1 3 3 4 2 2 2 2 8 8 9 1 1 1 11 11 12 3 3 3 14 14 15 1 2 2 2 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 3 4 5 4 5 5 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 101.4814 105.1988 114.4906 100.8872 109.1285 107.1582 118.863 118.1411 110.3444 110.7098 113.3774 106.6918 107.228 108.206 112.5275 111.2342 107.5214 108.435 108.1101 108.9105 102.0635 111.5112 112.0201 109.5046 109.2649 111.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 6 6 6 2 2 2 1 4 5 1 1 1 3 3 3 4 4 4 2 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 2 2 2 6 6 6 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 3 4 5 11 12 13 7 7 7 8 9 10 8 9 10 8 9 10 14 15 16 87.7653 -32.0292 -160.9157 43.0295 -78.8715 161.9662 57.5806 -179.1278 -49.2007 81.7041 -160.4123 -38.5882 -168.4924 -50.6089 71.2153 -44.3136 73.5699 -164.6059 -177.5214 65.6567 -60.7541 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 72 100 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 16 16 16 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= 2346 NPrTT= 10903 LenC2= 2260 LenP2D= 7363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 6.34D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00198 0.00231 0.00564 0.01188 0.05609 0.05901 0.06937 0.08120 0.09966 0.10174 0.10298 0.10535 0.11382 0.11963 0.14279 0.15243 0.15836 0.15954 0.16113 0.16322 0.16630 0.16811 0.16954 0.18178 0.19698 0.21350 0.22741 0.24721 0.31765 0.33429 0.33476 0.33688 0.33804 0.33994 0.34124 0.34213 0.34332 0.34723 0.35675 0.44265 0.72787 RFO step: Lambda=-1.35020251D-07. 1 2 0.00123066 0.00000090 0.00000083 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 4.39024 3.57844 3.28929 3.03117 3.50214 2.79090 2.07855 2.08081 2.07872 2.08985 2.07739 2.07731 2.07863 2.09093 2.08695 1.68695 1.82893 1.93139 1.87197 2.03348 1.71555 2.05776 2.06158 1.89558 1.89803 1.90418 1.92501 1.92060 1.92000 1.88556 1.89343 1.89157 1.92607 1.92548 1.94027 1.83220 1.92710 1.93382 1.92146 1.92442 1.92313 2.18872 -0.01678 -2.28313 -0.00467 -2.09280 2.08172 -1.21522 0.92541 3.14116 1.17211 -3.01577 -0.92147 3.06380 -1.12409 0.97022 -1.02052 1.07478 -3.11410 3.12610 1.05579 -1.07982 0.00005 0.00000 0.00006 -0.00027 -0.00002 0.00008 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00004 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00005 -0.00007 0.00014 -0.00040 -0.00019 0.00025 0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00003 -0.00005 0.00001 0.00006 -0.00011 -0.00029 0.00006 0.00019 0.00068 -0.00009 -0.00055 0.00008 -0.00025 0.00018 0.00026 0.00000 -0.00015 -0.00004 -0.00006 -0.00007 0.00015 -0.00023 0.00011 0.00009 -0.00008 -0.00010 0.00001 0.00003 0.00010 0.00003 0.00120 0.00052 0.00105 -0.00059 -0.00025 -0.00041 -0.00035 -0.00007 -0.00044 0.00179 0.00175 0.00196 0.00149 0.00144 0.00166 0.00197 0.00193 0.00214 -0.00097 -0.00091 -0.00090 0.00026 0.00007 0.00007 -0.00013 0.00006 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00004 -0.00005 0.00004 0.00011 -0.00009 -0.00006 0.00006 0.00012 -0.00010 -0.00002 -0.00002 -0.00002 0.00005 0.00001 0.00003 -0.00005 0.00009 0.00001 -0.00008 0.00007 -0.00008 -0.00001 -0.00004 0.00006 0.00006 -0.00001 -0.00002 -0.00004 -0.00001 -0.00011 0.00013 0.00038 0.00024 0.00029 0.00138 0.00139 0.00138 0.00006 0.00005 0.00000 0.00020 0.00019 0.00015 0.00031 0.00030 0.00025 -0.00105 -0.00104 -0.00107 0.00031 0.00000 0.00021 -0.00053 -0.00014 0.00026 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00002 -0.00006 -0.00019 -0.00003 0.00013 0.00074 0.00002 -0.00066 0.00006 -0.00027 0.00016 0.00032 0.00001 -0.00011 -0.00009 0.00003 -0.00005 0.00007 -0.00016 0.00004 0.00008 -0.00012 -0.00004 0.00006 0.00002 0.00007 0.00000 0.00119 0.00041 0.00119 -0.00021 -0.00001 -0.00011 0.00103 0.00132 0.00094 0.00185 0.00180 0.00197 0.00169 0.00164 0.00181 0.00228 0.00223 0.00239 -0.00202 -0.00196 -0.00197 4.39056 3.57844 3.28950 3.03064 3.50200 2.79116 2.07859 2.08079 2.07871 2.08985 2.07741 2.07729 2.07862 2.09090 2.08697 1.68689 1.82874 1.93136 1.87210 2.03423 1.71557 2.05710 2.06164 1.89531 1.89818 1.90449 1.92502 1.92049 1.91990 1.88558 1.89337 1.89164 1.92592 1.92552 1.94035 1.83208 1.92706 1.93388 1.92148 1.92449 1.92312 2.18991 -0.01636 -2.28194 -0.00487 -2.09281 2.08160 -1.21419 0.92673 -3.14109 1.17396 -3.01397 -0.91950 3.06549 -1.12245 0.97202 -1.01824 1.07701 -3.11171 3.12409 1.05383 -1.08179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000039 0.003162 0.001231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.406023e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 2 3 5 5 5 6 6 6 7 7 7 2 6 3 4 5 7 8 9 10 11 12 13 14 15 16 2.3232 1.8936 1.7406 1.604 1.8533 1.4769 1.0999 1.1011 1.1 1.1059 1.0993 1.0993 1.1 1.1065 1.1044 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 1 1 1 3 3 4 2 2 2 2 8 8 9 1 1 1 11 11 12 3 3 3 14 14 15 1 2 2 2 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 3 4 5 4 5 5 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 96.6552 104.79 110.6604 107.256 116.51 98.2936 117.901 118.1199 108.6086 108.7489 109.1013 110.295 110.0424 110.0077 108.0344 108.4854 108.379 110.3559 110.3219 111.169 104.9772 110.4149 110.7995 110.0915 110.261 110.1871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 6 6 6 2 2 2 1 4 5 1 1 1 3 3 3 4 4 4 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 6 6 6 3 3 3 5 5 5 5 5 5 5 5 5 7 7 3 4 5 11 12 13 7 7 7 8 9 10 8 9 10 8 9 10 14 15 125.4044 -0.9613 -130.8134 -0.2674 -119.9089 119.2735 -69.6271 53.0219 -180.0248 67.157 -172.7911 -52.7964 175.5427 -64.4053 55.5894 -58.4714 61.5805 -178.4248 179.1126 60.4924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.069661 AuxInfo=1/0/N:7,5,6,4,3,2,1/CRV:4.1,6.4/rA:16SP4OO1CCCHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.103215 0.000000 3.005255 1.664925 0.000000 3.033056 1.481012 2.565420 0.000000 3.058228 1.858201 2.837301 2.881528 0.000000 1.821792 3.044308 3.737475 3.226317 4.539724 0.000000 3.368336 2.664097 1.437821 3.887504 3.190213 4.431565 0.000000 3.417273 2.467626 3.779212 3.093560 1.101435 4.801170 4.261240 0.000000 4.039463 2.471129 3.001565 3.279959 1.099400 5.421271 3.322269 1.765629 0.000000 3.044113 2.503486 3.203393 3.775365 1.095220 4.764004 3.077353 1.768396 1.777802 0.000000 2.464061 3.050686 3.950222 2.716411 4.615637 1.101979 4.926487 4.729726 5.427976 5.067902 0.000000 2.443317 3.381983 3.572653 3.590748 5.037288 1.096948 4.204647 5.484275 5.801328 5.239143 1.783866 0.000000 2.392979 4.006624 4.763066 4.209750 5.307713 1.097203 5.309261 5.455338 6.271412 5.410483 1.780418 1.785297 0.000000 4.291782 3.535556 1.986315 4.548823 4.192062 5.084833 1.102505 5.271552 4.159597 4.135629 5.565211 4.644284 5.981997 0.000000 3.857227 2.974861 2.102939 4.265600 2.820272 5.192296 1.095424 3.914432 2.738321 2.566032 5.636792 5.125472 6.038536 1.794976 0.000000 2.882504 2.944856 2.110797 4.261414 3.533414 3.987659 1.097604 4.516799 3.943645 3.192009 4.694776 3.758087 4.712245 1.794094 1.818008 0.000000 2.2193459 1.4582570 1.2969931 -9.92449 -9.92253 -7.69719 -6.45384 -5.72004 -5.71470 -5.70626 -4.67020 -4.66979 -4.66721 -0.98238 -0.91777 -0.74486 -0.69253 -0.65081 -0.60911 -0.51549 -0.45685 -0.43649 -0.41954 -0.40842 -0.39536 -0.38788 -0.38549 -0.35699 -0.34454 -0.31540 -0.29393 -0.25504 -0.24767 -0.23639 -0.22062 -0.02147 -0.00183 0.01938 0.04279 0.06385 0.09024 0.09416 0.12374 0.13322 0.14278 0.15132 0.16468 0.17026 0.18041 0.19969 0.22083 0.22798 0.24326 0.25223 0.26508 0.26964 0.29136 0.32645 0.35038 0.42242 0.48564 0.49609 0.55008 0.57472 0.58774 0.63429 0.63964 0.65787 0.72377 0.73982 0.77115 0.82011 0.85759 0.87191 0.91025 0.94339 0.99460 1.01150 1.04665 1.07387 1.08039 1.08834 1.10143 1.12076 1.16232 1.46020 1.61468 4.61082 4.68224 4.78013 5.14095 5.14352 5.22083 6.26013 7.35207 22.49465 22.53254 22.55686 41.46486 41.53517 166.64027 191.58480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09178 -76.47294 -18.78704 -18.72825 -9.95369 -9.92449 -9.92253 -7.69719 -6.45384 -5.72004 -5.71470 -5.70626 -4.67020 -4.66979 -4.66721 -0.98238 -0.91777 -0.74486 -0.69253 -0.65081 -0.60911 -0.51549 -0.45685 -0.43649 -0.41954 -0.40842 -0.39536 -0.38788 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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 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 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|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74104 1.22737 0.97713 1.00908 1.06771 0.85528 1.79180 1.80853 1.79744 0.21140 0.20935 0.21098 0.62168 0.82750 0.68675 0.40846 0.91877 0.64682 0.74224 1.22731 0.95352 1.02760 1.00189 0.42142 1.83196 1.83142 1.83317 0.16395 0.16507 0.16418 0.60502 0.57737 0.60344 0.34225 0.29402 0.24205 1.13235 0.85944 0.93281 0.94015 1.23766 1.06496 1.14043 0.43551 0.29784 0.42391 1.13255 0.85917 0.95555 1.00456 1.16915 1.13605 1.08649 0.46629 0.42741 0.37475 1.17413 0.81438 0.71113 0.81399 0.91828 0.93637 0.91271 0.20747 0.24212 0.19690 1.17420 0.81440 0.72352 0.82054 0.85168 0.97401 0.90095 0.15756 0.25127 0.17320 1.17431 0.81439 0.74821 0.66594 0.92988 0.83462 0.89043 0.16546 0.12084 0.16539 0.49875 0.20634 0.50102 0.21934 0.50334 0.23276 0.50043 0.19513 0.50847 0.21433 0.50611 0.22513 0.51129 0.23865 0.51860 0.25862 0.51203 0.24936 -1.1554 1.9911 -3.1959 3.9387 -48.5339 -57.4409 -65.3870 1.2983 4.6567 4.3503 8.5867 -0.3203 -8.2664 1.2983 4.6567 4.3503 -7.7700 -5.1894 14.5624 -15.9334 -0.2301 6.7787 -10.5750 -2.1140 0.2357 1.1886 -682.3789 -402.4569 -322.5013 6.3394 10.6166 -11.2937 24.8584 20.3496 11.7263 -185.1369 -181.6982 -128.4572 0.0115 4.0568 2.0555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.069661 AuxInfo=1/0/N:7,5,4,3,2;6,1/CRV:3.1;2.1/rA:16S1POO1CCCHHHHHHHHH/rB:;s2;s2;s2;s1;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.323218 0.000000 3.239088 1.740620 0.000000 3.255744 1.604026 2.845188 0.000000 3.374353 1.853250 2.719358 2.964713 0.000000 1.893630 3.162734 4.354306 3.131891 4.537018 0.000000 3.726201 2.762998 1.476881 3.383342 4.141122 4.495938 0.000000 3.547553 2.438299 3.696217 3.206514 1.099923 4.477018 5.043069 0.000000 4.357576 2.441066 2.923218 3.230818 1.101115 5.395878 4.339389 1.806229 0.000000 3.411424 2.445156 2.845414 3.849678 1.100013 4.927495 4.273533 1.802549 1.803143 0.000000 2.470933 2.802474 4.099432 2.266326 4.290988 1.105900 4.251143 4.248746 4.985681 4.898727 0.000000 2.472722 3.888226 4.759032 3.839481 5.421690 1.099306 4.567600 5.481922 6.252910 5.731034 1.810323 0.000000 2.471210 3.881334 5.249794 3.819414 4.946670 1.099265 5.538882 4.648138 5.863154 5.332452 1.809916 1.813735 0.000000 4.610300 3.662281 2.056882 4.385010 4.752113 5.539622 1.099966 5.751190 4.821003 4.723765 5.345664 5.560598 6.575066 0.000000 3.207154 3.010573 2.132013 3.682124 4.535146 3.930652 1.106474 5.324946 4.963936 4.575093 3.913144 3.812680 4.988251 1.808423 0.000000 4.249245 3.026726 2.135216 3.089094 4.544630 4.596832 1.104366 5.365096 4.614396 4.908725 4.121122 4.645289 5.656210 1.808560 1.813082 0.000000 1.9976956 1.3224088 1.1507786 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2346 NPrTT= 10903 LenC2= 2249 LenP2D= 7258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 8.50D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1008.55498362080 -1008.16718149429 0.387802126510 -1008.75848326447 -0.591301770178 -1008.86774076091 -0.109257496442 -1008.92160147509 -0.053860714182 -1008.93029393281 -0.008692457720 -1008.93128596184 -0.000992029028 -1008.93134856874 -0.000062606895 -1008.93136538843 -0.000016819689 -1008.93136773215 -0.000002343721 -1008.93134073200 0.000027000148 -1008.93134092182 -0.000000189822 -1008.93134079665 0.000000125166 -1008.93134097292 -0.000000176263 -1008.93134097982 -0.000000006900 -1008.93134097989 -0.000000000071 -1008.93134097994 -0.000000000050 -1008.93134097994 0.000000000000 -1008.93134098 18 1.006453411553e+03 -3.403146994528e+03 8.806398151879e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888794. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.54578461e-01 7.83377716e-01 -1.25736203e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 15 8 8 6 6 6 1 1 1 1 1 1 1 1 1 0.026238031 0.016325968 -0.050123528 -0.045085064 0.018802288 -0.067907297 -0.013634683 0.015377987 0.017016105 0.036757921 -0.077320266 0.090682695 -0.008741414 -0.008430948 -0.003879004 0.018147266 0.001769746 0.018635225 -0.009712199 0.021222425 0.012077298 0.004631404 0.000437710 0.002455161 -0.001715789 0.001375796 0.004112887 0.001800284 0.005562227 -0.001664482 -0.004045448 -0.001592688 -0.001386433 -0.000731690 0.002281617 0.001013051 0.000815054 0.000348527 -0.003210373 -0.003037906 0.003495935 -0.006215795 -0.004832494 -0.000486219 -0.006094606 0.003146726 0.000829896 -0.005510905 0.090682695 0.024388123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.97155931785 -1008.97156956346 -0.000010245613 -1008.97156962575 -0.000000062282 -1008.97156963608 -0.000000010336 -1008.97156965007 -0.000000013983 -1008.97156965067 -0.000000000605 -1008.97156965072 -0.000000000048 -1008.97156965072 -0.000000000005 -1008.97156965073 -0.000000000012 -1008.97156965 9 1.005536595632e+03 -3.354404904551e+03 8.570486916394e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888794. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.092112 -76.475326 -18.795010 -18.749401 -9.951071 -9.927131 -9.919262 -7.692253 -6.448116 -5.715179 -5.711387 -5.701561 -4.665326 -4.664178 -4.662486 -0.949002 -0.880172 -0.712887 -0.693061 -0.634177 -0.585757 -0.515646 -0.438057 -0.421168 -0.411976 -0.399710 -0.390346 -0.382096 -0.378037 -0.355697 -0.342336 -0.301191 -0.299763 -0.250566 -0.242534 -0.235838 -0.212544 -0.080033 -0.014044 -0.006346 0.028403 0.052838 0.078447 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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 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|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74111 1.22726 0.97862 1.00867 1.07505 0.89738 1.79001 1.80881 1.79460 0.21260 0.21030 0.21235 0.58272 0.81814 0.63580 0.45419 0.97268 0.62828 0.74232 1.22720 0.95523 1.02657 1.02670 0.46090 1.82838 1.82960 1.83121 0.16596 0.16588 0.16476 0.53718 0.55167 0.57493 0.36016 0.37176 0.22051 1.13247 0.85937 0.94191 0.94844 1.13149 0.99859 1.25746 0.44824 0.27662 0.50251 1.13274 0.85909 0.96409 1.02082 1.15305 1.18469 0.96278 0.48111 0.50813 0.35112 1.17416 0.81437 0.71879 0.81035 0.93476 0.88772 0.93234 0.20617 0.18184 0.21478 1.17428 0.81440 0.72316 0.83454 0.86294 0.95773 0.86816 0.17676 0.24825 0.18685 1.17438 0.81442 0.74963 0.66652 0.97648 0.70984 0.93805 0.20391 0.06538 0.17596 0.49988 0.22878 0.49915 0.21467 0.49943 0.22540 0.49494 0.18548 0.50799 0.22744 0.50772 0.22510 0.51184 0.24564 0.50931 0.25852 0.51083 0.24674 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S P O O C C C H H H H H H H H H -0.048577 0.959069 -0.497091 -0.617620 -0.875290 -0.847061 -0.474572 0.271334 0.286188 0.275168 0.319574 0.264573 0.267179 0.242524 0.232170 0.242432 0.00000 -1.27289923e-01 1.60971399e-01 -4.33533081e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3235 0.4091 -1.1019 1.2192 -54.0400 -50.6078 -65.4192 0.7985 1.4699 5.4432 2.6490 6.0812 -8.7302 0.7985 1.4699 5.4432 13.0102 -26.4640 57.9445 -12.9130 -9.2033 24.3089 -8.5398 -11.6247 20.2724 -2.4874 -761.6068 -468.2988 -378.6424 -2.4451 33.9175 -25.2104 -0.7861 55.6471 1.7456 -188.4686 -201.0993 -151.0209 1.2602 13.8790 -1.3676 0 -1008.9715697 6.063E-9 6.346E-5 1.9694834,4.5212371,-6.4907205,0.5936789,1.0928701,4.046851 C01 [X(C3H9O2P1S1)] -0.1272899 0.1609714 -0.4335331 @ 0.000042844 0.000005666 -0.000035877 0.000062546 -0.000041607 0.000304021 -0.000059953 -0.000040937 -0.000062888 -0.000060669 0.000006016 -0.000262766 -0.000003497 0.000019357 0.000045955 0.000009543 -0.000015490 -0.000009047 0.000016614 0.000066242 0.000016947 0.000008358 -0.000000251 0.000020698 -0.000009597 0.000000461 -0.000003160 -0.000007888 -0.000020575 0.000011609 0.000002327 0.000003623 0.000000563 -0.000003905 0.000005415 -0.000006992 -0.000005214 -0.000007912 -0.000000507 0.000004849 0.000002541 -0.000011820 -0.000004521 -0.000004748 -0.000004304 0.000008162 0.000022197 -0.000002433 131.069661 AuxInfo=1/0/N:7,5,4,3,2;6,1/CRV:3.1;2.1/rA:16S1POO1CCCHHHHHHHHH/rB:;s2;s2;s2;s1;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000198370 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C3H9O2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 131.069661 0 1 AuxInfo=1/0/N:7,5,4,3,2;6,1/CRV:3.1;2.1/rA:16S1POO1CCCHHHHHHHHH/rB:;s2;s2;s2;s1;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16782.inp" -scrdir="/scratch/" chk=000198370-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 000198370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 31 16 16 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000410 0.000098 0.042481 0.013208 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.957758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 482.8480652382 104 228 104 37 37 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.069661 AuxInfo=1/0/N:7,5,4,3,2;6,1/CRV:3.1;2.1/rA:16S1POO1CCCHHHHHHHHH/rB:;s2;s2;s2;s1;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.323217 0.000000 3.239087 1.740619 0.000000 3.255743 1.604026 2.845187 0.000000 3.374352 1.853250 2.719357 2.964712 0.000000 1.893630 3.162734 4.354306 3.131891 4.537018 0.000000 3.726202 2.762999 1.476881 3.383342 4.141122 4.495939 0.000000 3.547553 2.438298 3.696217 3.206514 1.099923 4.477017 5.043069 0.000000 4.357577 2.441066 2.923218 3.230818 1.101115 5.395878 4.339389 1.806229 0.000000 3.411424 2.445156 2.845414 3.849678 1.100013 4.927495 4.273534 1.802549 1.803143 0.000000 2.470933 2.802474 4.099432 2.266326 4.290988 1.105900 4.251144 4.248745 4.985681 4.898728 0.000000 2.472723 3.888226 4.759032 3.839481 5.421690 1.099306 4.567601 5.481923 6.252911 5.731034 1.810323 0.000000 2.471210 3.881333 5.249794 3.819413 4.946669 1.099265 5.538882 4.648138 5.863154 5.332452 1.809916 1.813734 0.000000 4.610300 3.662281 2.056883 4.385010 4.752113 5.539623 1.099966 5.751191 4.821003 4.723765 5.345664 5.560598 6.575065 0.000000 3.207154 3.010573 2.132013 3.682124 4.535146 3.930653 1.106474 5.324946 4.963937 4.575094 3.913144 3.812681 4.988250 1.808423 0.000000 4.249246 3.026727 2.135216 3.089094 4.544630 4.596832 1.104366 5.365097 4.614396 4.908726 4.121122 4.645289 5.656209 1.808560 1.813083 0.000000 C3H9O2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.069661 AuxInfo=1/0/N:7,5,4,3,2;6,1/CRV:3.1;2.1/rA:16S1POO1CCCHHHHHHHHH/rB:;s2;s2;s2;s1;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 1.9976958 1.3224089 1.1507787 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= 2346 NPrTT= 10903 LenC2= 2249 LenP2D= 7258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 8.50D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1008.59164383004 -1007.99226441835 0.599379411686 -1008.61112927340 -0.618864855051 -1008.82816920094 -0.217039927538 -1008.95394639667 -0.125777195734 -1008.96754693462 -0.013600537947 -1008.97099577615 -0.003448841525 -1008.97127127967 -0.000275503521 -1008.97128502027 -0.000013740603 -1008.97129539219 -0.000010371918 -1008.97129738624 -0.000001994048 -1008.97156956374 -0.000272177509 -1008.97156971578 -0.000000152035 -1008.97156949264 0.000000223140 -1008.97156985873 -0.000000366089 -1008.97156986928 -0.000000010553 -1008.97156987087 -0.000000001589 -1008.97156987093 -0.000000000060 -1008.97156987095 -0.000000000015 -1008.97156987095 -0.000000000007 -1008.97156987 20 1.005536507810e+03 -3.354404589669e+03 8.570484467498e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15888966. IVT= 52450 IEndB= 52450 NGot= 939524096 MDV= 924563117 LenX= 924563117 LenY= 924551860 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= 5460 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15872821. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.86D-15 1.96D-09 XBig12= 1.80D+02 7.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.86D-15 1.96D-09 XBig12= 7.24D+01 1.91D+00. 48 vectors produced by pass 2 Test12= 4.86D-15 1.96D-09 XBig12= 8.62D-01 1.52D-01. 48 vectors produced by pass 3 Test12= 4.86D-15 1.96D-09 XBig12= 2.53D-04 1.75D-03. 27 vectors produced by pass 4 Test12= 4.86D-15 1.96D-09 XBig12= 1.66D-08 1.50D-05. 3 vectors produced by pass 5 Test12= 4.86D-15 1.96D-09 XBig12= 1.07D-12 1.40D-07. 1 vectors produced by pass 6 Test12= 4.86D-15 1.96D-09 XBig12= 1.65D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 223 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.236 6.314 75.606 0.103 -0.439 74.412 182.618 16.324 112.643 15.345 8.346 181.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT274.500S Fri Nov 3 16:21:41 2017 -88.09212 -76.47533 -18.79501 -18.74941 -9.95108 -9.92713 -9.91927 -7.69226 -6.44812 -5.71518 -5.71139 -5.70156 -4.66533 -4.66418 -4.66249 -0.94900 -0.88018 -0.71289 -0.69306 -0.63418 -0.58576 -0.51565 -0.43806 -0.42117 -0.41198 -0.39971 -0.39035 -0.38210 -0.37804 -0.35570 -0.34234 -0.30120 -0.29977 -0.25057 -0.24254 -0.23584 -0.21254 -0.08003 -0.01406 -0.00635 0.02841 0.05285 0.07843 0.11012 0.12115 0.13334 0.14858 0.15291 0.15836 0.16624 0.17996 0.18371 0.22661 0.23593 0.24158 0.24906 0.25757 0.26576 0.27384 0.30066 0.31714 0.42903 0.47164 0.47415 0.53810 0.56318 0.57378 0.61685 0.64538 0.69696 0.71739 0.73812 0.78028 0.81351 0.82893 0.85387 0.88401 0.95489 0.97720 1.01160 1.02404 1.05359 1.05775 1.08244 1.08970 1.11023 1.16176 1.42761 1.57627 4.64374 4.68786 4.73345 5.12712 5.13284 5.17251 6.21185 7.31697 22.48876 22.53665 22.54364 41.43073 41.47795 166.57296 191.54096 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S P O O C C C H H H H H H H H H -0.048723 0.959183 -0.497082 -0.617626 -0.875204 -0.846993 -0.474744 0.271322 0.286169 0.275152 0.319572 0.264563 0.267186 0.242552 0.232198 0.242476 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S P O O C C C -0.048723 0.959183 -0.497082 -0.617626 -0.042561 0.004329 0.242481 0.00000 6.15066948e-02 -7.02653601e-02 -4.70335184e-01 9.92364115e+01 6.31402057e+00 7.56061678e+01 1.02530521e-01 -4.38558575e-01 7.44124249e+01 -15.4127 0.0003 0.0010 0.0025 4.4140 11.7046 61.3619 79.8441 111.6137 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.0593 79.6201 111.5285 144.1650 152.3897 163.9438 174.9697 194.3914 246.8098 257.2278 310.1009 393.3831 402.7730 612.2113 642.0123 716.5435 932.4192 951.7995 977.6944 986.6106 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