Gaussian 09 GINC-KIMIK2101 CBGUSER 000141536 EM64L-G09RevD.01 14-Jul-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 131.13586099999998 0 1 AuxInfo=1/0/N:4,5,6,3,1,2/E:(2,3)(5,6)/rA:15SSPCCCHHHHHHHHH/rB:;s1s2;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8138.inp" -scrdir="/scratch/" chk=000141536.chk nprocshared=8 mem=21GB #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 000141536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 32 31 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 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 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 4 5 5 5 6 6 6 3 5 3 6 4 7 8 9 10 11 12 13 14 15 2.1092 1.8052 2.1093 1.8052 1.837 1.0945 1.0944 1.0941 1.0933 1.0932 1.0932 1.0933 1.0932 1.093 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 3 3 1 1 2 3 3 3 7 7 8 1 1 1 10 10 11 2 2 2 13 13 14 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 6 2 4 4 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 106.3054 106.3157 98.3191 101.7534 101.7668 112.3326 110.1906 110.516 107.9979 108.1651 107.4748 110.4129 109.3313 110.7356 108.5744 109.2392 108.4958 110.5196 109.3069 110.6128 108.5843 109.3212 108.4437 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 5 5 3 3 3 6 6 3 3 3 1 1 1 2 2 2 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 3 3 6 6 6 4 4 4 4 4 4 2 4 10 11 12 1 4 13 14 15 7 8 9 7 8 9 -76.0595 179.9987 -58.3979 -177.7871 62.7221 -163.9327 -60.0022 -56.1914 -175.643 65.0213 52.5681 -67.8944 173.4708 -48.6356 -169.0981 72.2671 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 63 100 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 15 15 15 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= 2211 NPrTT= 9741 LenC2= 2086 LenP2D= 6333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 7.42D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00266 0.00403 0.00574 0.00800 0.07147 0.07496 0.07687 0.09683 0.09907 0.09939 0.10298 0.11730 0.14604 0.15670 0.15901 0.15997 0.16018 0.16048 0.16310 0.16568 0.16961 0.18126 0.19655 0.22027 0.23349 0.24884 0.25578 0.25848 0.27927 0.34102 0.34351 0.34409 0.34419 0.34441 0.34468 0.34520 0.34696 0.35361 RFO step: Lambda=-5.41709500D-09. 1 2 0.00054410 0.00000027 0.00000026 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 4.38107 3.56333 4.40450 3.57838 3.59735 2.08095 2.08508 2.08261 2.07985 2.08076 2.08162 2.07907 2.08181 2.07787 1.71155 1.72032 1.77580 1.64397 1.70392 1.94625 1.89932 1.88817 1.91083 1.90792 1.91101 1.93285 1.85094 1.90752 1.91718 1.93716 1.91626 1.93102 1.84388 1.93066 1.91231 1.92698 1.91730 -1.23636 -2.95891 -1.07079 3.13326 1.06858 2.18383 -2.42519 -0.95233 -3.02053 1.18870 0.96776 -1.14182 3.06643 -0.82050 -2.93008 1.27817 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00013 -0.00006 0.00002 -0.00006 -0.00006 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00004 0.00000 0.00005 0.00001 0.00001 -0.00004 0.00003 -0.00006 0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00006 0.00006 -0.00030 -0.00034 -0.00029 0.00034 0.00037 -0.00040 -0.00041 -0.00039 -0.00026 -0.00025 -0.00019 -0.00019 -0.00018 -0.00012 -0.00005 -0.00003 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00011 -0.00005 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00004 -0.00002 -0.00002 -0.00003 -0.00010 -0.00010 0.00049 0.00049 0.00049 -0.00014 -0.00017 -0.00073 -0.00073 -0.00071 0.00003 0.00000 0.00001 -0.00007 -0.00010 -0.00009 -0.00017 -0.00009 0.00000 -0.00010 -0.00007 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00005 0.00001 0.00003 -0.00001 0.00000 0.00008 0.00002 0.00000 -0.00004 0.00000 -0.00007 0.00004 0.00004 0.00003 -0.00001 -0.00003 -0.00008 0.00009 -0.00001 0.00006 -0.00003 -0.00005 -0.00006 -0.00004 -0.00004 0.00019 0.00015 0.00020 0.00019 0.00019 -0.00113 -0.00113 -0.00109 -0.00023 -0.00025 -0.00018 -0.00026 -0.00028 -0.00021 4.38090 3.56324 4.40450 3.57828 3.59728 2.08095 2.08510 2.08261 2.07986 2.08078 2.08164 2.07908 2.08182 2.07788 1.71150 1.72033 1.77583 1.64397 1.70391 1.94633 1.89934 1.88817 1.91079 1.90792 1.91094 1.93289 1.85098 1.90755 1.91717 1.93713 1.91618 1.93111 1.84387 1.93072 1.91228 1.92693 1.91724 -1.23640 -2.95895 -1.07060 3.13341 1.06878 2.18403 -2.42500 -0.95346 -3.02167 1.18761 0.96753 -1.14207 3.06625 -0.82076 -2.93036 1.27796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.001904 0.000544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.593011e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 4 5 5 5 6 6 6 3 5 3 6 4 7 8 9 10 11 12 13 14 15 2.3184 1.8856 2.3308 1.8936 1.9036 1.1012 1.1034 1.1021 1.1006 1.1011 1.1015 1.1002 1.1016 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 3 3 1 1 2 3 3 3 7 7 8 1 1 1 10 10 11 2 2 2 13 13 14 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 6 2 4 4 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 98.0646 98.567 101.7457 94.1927 97.6272 111.5117 108.823 108.184 109.4824 109.3158 109.4931 110.744 106.0511 109.293 109.8463 110.991 109.7934 110.6394 105.6466 110.6184 109.5673 110.4076 109.8529 -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 5 5 3 3 3 6 6 3 3 3 1 1 1 2 2 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 5 5 5 3 3 6 6 6 4 4 4 4 4 2 4 10 11 12 1 4 13 14 15 7 8 9 7 8 -70.8384 -169.5332 -61.3515 179.5226 61.2253 125.1244 -138.9531 -54.5643 -173.0639 68.1076 55.4487 -65.4217 175.6936 -47.011 -167.8815 -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 0 131.13586099999998 AuxInfo=1/0/N:4,5,6,3,1,2/E:(2,3)(5,6)/rA:15SSPCCCHHHHHHHHH/rB:;s1s2;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 3.191474 0.000000 2.109237 2.109313 0.000000 3.066238 3.066591 1.836964 0.000000 1.805182 3.761543 3.137764 4.627061 0.000000 4.779336 1.805170 3.138028 3.473693 5.472168 0.000000 3.153363 3.118427 2.469916 1.094546 4.824122 3.625920 0.000000 3.273461 4.059581 2.441313 1.094436 4.896127 4.530020 1.770900 0.000000 4.067125 3.324246 2.445433 1.094069 5.497370 3.129424 1.772478 1.764623 0.000000 2.414714 4.214951 3.270376 4.879813 1.093340 5.763316 5.296366 5.042180 5.667745 0.000000 2.400079 4.692772 4.116971 5.434922 1.093224 6.453516 5.513335 5.605270 6.381506 1.775387 0.000000 2.418889 3.302671 3.316510 4.910959 1.093156 5.026355 5.040623 5.391316 5.670372 1.782707 1.774363 0.000000 5.138139 2.416094 3.251703 3.763616 5.690151 1.093292 4.195432 4.709837 3.283874 5.775964 6.740232 5.288209 0.000000 5.560843 2.399733 4.115924 4.485089 6.096989 1.093220 4.486994 5.562033 4.148196 6.458304 7.030794 5.492022 1.775456 0.000000 4.984235 2.417143 3.337379 3.058890 5.987361 1.093019 3.096510 4.098736 2.525448 6.321473 6.930906 5.681308 1.783461 1.773667 0.000000 2.9818755 1.2185554 0.9538631 -9.90262 -7.68786 -7.67508 -6.35388 -5.71122 -5.70536 -5.69861 -5.69630 -5.69267 -5.68322 -4.57197 -4.57015 -4.56231 -0.75885 -0.72309 -0.67866 -0.61500 -0.58088 -0.48916 -0.41208 -0.39716 -0.39297 -0.38937 -0.38415 -0.37529 -0.36028 -0.34452 -0.30105 -0.27138 -0.24267 -0.19884 -0.17362 -0.03292 -0.01775 0.00578 0.03571 0.05368 0.09637 0.13235 0.14127 0.14985 0.15276 0.16674 0.17214 0.17339 0.18805 0.23172 0.23654 0.24765 0.24988 0.26260 0.26612 0.27561 0.30137 0.34926 0.44057 0.46823 0.50100 0.50889 0.54139 0.56898 0.59837 0.61470 0.63675 0.68199 0.73187 0.77370 0.86886 0.87676 0.89509 1.00892 1.04040 1.05022 1.06304 1.07047 1.07765 1.08860 1.10794 1.17246 4.60250 4.62059 4.73244 5.11266 5.15216 5.15880 5.17770 5.22683 5.26272 6.33251 7.31871 7.35895 22.53799 22.54117 22.57122 166.72193 191.53808 191.59350 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 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 -88.08296 -88.06940 -76.37186 -9.91862 -9.91856 -9.90262 -7.68786 -7.67508 -6.35388 -5.71122 -5.70536 -5.69861 -5.69630 -5.69267 -5.68322 -4.57197 -4.57015 -4.56231 -0.75885 -0.72309 -0.67866 -0.61500 -0.58088 -0.48916 -0.41208 -0.39716 -0.39297 -0.38937 -0.38415 -0.37529 -0.36028 -0.34452 -0.30105 -0.27138 -0.24267 -0.19884 -0.17362 -0.03292 -0.01775 0.00578 0.03571 0.05368 0.09637 0.13235 0.14127 0.14985 0.15276 0.16674 0.17214 0.17339 0.18805 0.23172 0.23654 0.24765 0.24988 0.26260 0.26612 0.27561 0.30137 0.34926 0.44057 0.46823 0.50100 0.50889 0.54139 0.56898 0.59837 0.61470 0.63675 0.68199 0.73187 0.77370 0.86886 0.87676 0.89509 1.00892 1.04040 1.05022 1.06304 1.07047 1.07765 1.08860 1.10794 1.17246 4.60250 4.62059 4.73244 5.11266 5.15216 5.15880 5.17770 5.22683 5.26272 6.33251 7.31871 7.35895 22.53799 22.54117 22.57122 166.72193 191.53808 191.59350 0.39616 0.00001 0.00000 0.00000 0.00000 0.00000 -0.11459 -0.00005 0.00000 -0.00019 0.00199 0.00000 -0.00011 0.00000 0.00000 0.00001 0.00001 0.00000 0.01711 -0.01609 -0.00341 -0.00773 0.01615 -0.01284 -0.00279 0.00206 0.00113 0.00061 0.00039 -0.00072 0.00261 -0.00450 0.00782 -0.00729 -0.00348 0.00074 0.00034 -0.00931 0.00390 -0.00833 -0.00445 -0.00350 0.00194 0.00422 0.00141 -0.00082 0.00046 -0.00033 0.00080 -0.00091 0.00089 -0.00329 0.00089 -0.00030 -0.00125 0.00156 -0.00090 -0.00128 -0.00045 0.00265 0.00641 0.00423 0.01442 -0.00926 0.00357 0.00405 -0.01070 0.00082 -0.01063 -0.00173 0.00299 0.01600 0.00245 0.00227 0.00321 -0.00581 0.00511 0.00088 0.00217 -0.00318 0.00301 -0.00169 0.00286 0.00197 -0.00136 0.00308 0.00096 0.00062 -0.00274 0.00236 0.00004 0.00194 0.00387 0.00750 0.08406 -0.06839 -0.00052 -0.00035 0.00021 -0.00432 -1.17252 0.96785 0.67075 0.00001 0.00000 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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 13 H 1S 2S 14 H 1S 2S 15 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74104 1.22738 0.97698 1.00942 1.06903 0.87617 1.79363 1.79971 1.80414 0.21117 0.21079 0.21037 0.64445 0.71563 0.76800 0.48136 0.64720 0.81633 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-4.2646 9.9967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.13586099999998 AuxInfo=1/0/N:4,3;5,1;6,2/CRV:3*2.1/rA:15S1S1P1CCCHHHHHHHHH/rB:;;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 3.606555 0.000000 2.318365 2.330758 0.000000 3.105475 3.199073 1.903638 0.000000 1.885632 3.904312 3.187005 4.633674 0.000000 4.802584 1.893595 3.214509 4.539401 4.518652 0.000000 3.137512 3.163287 2.524643 1.101190 4.737330 4.822163 0.000000 3.213833 4.212467 2.489308 1.103374 4.899466 5.465122 1.800144 0.000000 4.136745 3.402256 2.479475 1.102068 5.516308 4.518281 1.797227 1.800980 0.000000 2.497419 4.325925 3.290386 4.933817 1.100611 4.558282 5.262624 5.115944 5.729638 0.000000 2.432317 4.840196 4.192057 5.454902 1.101093 5.530555 5.440496 5.620160 6.412016 1.801835 0.000000 2.478219 3.282273 3.268349 4.780312 1.101548 3.809949 4.785070 5.272327 5.553958 1.814758 1.802017 0.000000 4.569258 2.502962 3.244976 4.894594 3.928109 1.100197 5.262652 5.687104 5.037225 3.789204 4.927766 3.267017 0.000000 5.600957 2.434042 4.210976 5.409357 5.182997 1.101645 5.540404 6.395386 5.354923 5.318569 6.105820 4.313507 1.798862 0.000000 5.350848 2.502228 3.392432 4.528258 5.272433 1.099561 4.978426 5.422086 4.269520 5.183818 6.336235 4.706201 1.806414 1.801500 0.000000 2.1579931 1.2253950 0.9073452 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 9741 LenC2= 2082 LenP2D= 6286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 9.43D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 99 99 99 99 99 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1256.45710553030 -1256.50761353050 -0.050508000204 -1256.64309154145 -0.135478010944 -1256.64790425495 -0.004812713503 -1256.64892406604 -0.001019811092 -1256.64897977413 -0.000055708091 -1256.64898696799 -0.000007193860 -1256.64898724831 -0.000000280314 -1256.64916288305 -0.000175634745 -1256.64916297813 -0.000000095081 -1256.64916297373 0.000000004399 -1256.64916298144 -0.000000007712 -1256.64916298167 -0.000000000228 -1256.64916298167 -0.000000000001 -1256.64916298167 0.000000000000 -1256.64916298 15 1.253645191715e+03 -3.900541340847e+03 9.302976849401e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774723. IVT= 51220 IEndB= 51220 NGot= 2818572288 MDV= 2804721438 LenX= 2804721438 LenY= 2804710593 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.95189809e-01 -1.70193907e-01 -2.93437062e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 15 6 6 6 1 1 1 1 1 1 1 1 1 0.034540381 -0.030476437 0.051975565 -0.001555491 0.057016105 0.046850594 -0.011897964 -0.023118985 -0.081899531 0.001674747 -0.016470726 0.016003857 0.003809557 0.020225783 -0.018260743 -0.020350924 -0.008175484 -0.012137428 -0.000389874 0.000366787 0.007086271 0.003062292 -0.004961316 -0.002707003 -0.004483809 0.002556757 -0.004400752 0.001851450 0.001640197 -0.006237490 0.002794679 -0.004283661 0.004835878 -0.001653686 0.005200858 0.000588512 -0.004001372 0.000048247 -0.006569084 0.001006446 0.004873132 0.002868238 -0.004406433 -0.004441257 0.002003116 0.081899531 0.021065265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1256.68738175051 -1256.68739309943 -0.000011348919 -1256.68739307333 0.000000026100 -1256.68739312751 -0.000000054176 -1256.68739312949 -0.000000001987 -1256.68739313021 -0.000000000715 -1256.68739313022 -0.000000000015 -1256.68739313024 -0.000000000017 -1256.68739313 8 1.252765196151e+03 -3.852547599248e+03 9.069272166291e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774723. IVT= 51220 IEndB= 51220 NGot= 2818572288 MDV= 2804721438 LenX= 2804721438 LenY= 2804710593 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= 5253 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 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 -88.081716 -88.081201 -76.388434 -9.921905 -9.919276 -9.907510 -7.681637 -7.681355 -6.362727 -5.704499 -5.704318 -5.700781 -5.700727 -5.691047 -5.690390 -4.580904 -4.579353 -4.573719 -0.716530 -0.696542 -0.666931 -0.587790 -0.569852 -0.493737 -0.395869 -0.389775 -0.382256 -0.381224 -0.378657 -0.376958 -0.326026 -0.318243 -0.307917 -0.275022 -0.237263 -0.202134 -0.190626 -0.073717 -0.058994 0.000726 0.006698 0.024822 0.104802 0.132494 0.134565 0.146048 0.152915 0.161240 0.170835 0.176065 0.181401 0.229892 0.244100 0.249494 0.255492 0.260138 0.265885 0.277477 0.292742 0.308655 0.427302 0.464869 0.487224 0.526233 0.533901 0.551265 0.609511 0.625180 0.643352 0.675353 0.723629 0.738965 0.859443 0.882433 0.893798 1.007205 1.020601 1.043042 1.056888 1.069413 1.075991 1.085342 1.094863 1.112936 4.632892 4.663332 4.742495 5.097599 5.127836 5.144704 5.165707 5.196970 5.225302 6.299105 7.291893 7.324631 22.527734 22.533065 22.556142 166.670900 191.512831 191.543567 121.096496 121.096472 106.130875 15.957342 15.957149 15.955855 18.394038 18.393703 15.601819 17.455152 17.454484 17.461203 17.460488 17.474328 17.474676 14.666810 14.668698 14.676526 1.777018 1.800160 1.447921 1.730044 2.008056 2.126535 1.081698 1.032870 0.977627 0.993946 0.978606 0.992027 1.580803 1.702938 1.522645 1.805134 1.690534 1.845554 1.912368 2.173848 2.093989 1.905139 1.925067 1.672305 1.128044 1.199615 1.288258 0.943271 0.909554 0.991170 1.094120 1.143554 1.144423 1.278480 1.320952 1.274854 1.436578 1.319268 1.440187 1.607823 1.700290 1.562694 2.342734 2.439775 2.640140 2.692898 2.623165 2.634146 2.685178 2.525890 2.838077 2.665994 2.662892 2.964506 2.904110 2.977545 3.084336 2.753794 2.708969 2.544008 2.560219 2.591348 2.557468 2.618425 2.607549 2.583318 11.496771 11.493596 11.479388 13.848235 13.857301 13.841773 13.847362 13.872574 13.872630 25.440430 29.654159 29.658630 57.392751 57.391847 57.393426 431.394501 495.035148 495.068598 1.252765196151D+03 PT442.900S 2017-07-14T19:21:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S P C C C H H H H H H H H H -0.002792 -0.019951 0.233729 -0.950482 -0.858359 -0.881868 0.283526 0.281625 0.269230 0.271839 0.277269 0.283270 0.266701 0.282105 0.264160 0.00000 -9.90751 -7.68164 -7.68135 -6.36273 -5.70450 -5.70432 -5.70078 -5.70073 -5.69105 -5.69039 -4.58090 -4.57935 -4.57372 -0.71653 -0.69654 -0.66693 -0.58779 -0.56985 -0.49374 -0.39587 -0.38977 -0.38226 -0.38122 -0.37866 -0.37696 -0.32603 -0.31824 -0.30792 -0.27502 -0.23726 -0.20213 -0.19063 -0.07372 -0.05899 0.00073 0.00670 0.02482 0.10480 0.13249 0.13457 0.14605 0.15292 0.16124 0.17083 0.17607 0.18140 0.22989 0.24410 0.24949 0.25549 0.26014 0.26589 0.27748 0.29274 0.30865 0.42730 0.46487 0.48722 0.52623 0.53390 0.55127 0.60951 0.62518 0.64335 0.67535 0.72363 0.73897 0.85944 0.88243 0.89380 1.00720 1.02060 1.04304 1.05689 1.06941 1.07599 1.08534 1.09486 1.11294 4.63289 4.66333 4.74250 5.09760 5.12784 5.14470 5.16571 5.19697 5.22530 6.29910 7.29189 7.32463 22.52773 22.53306 22.55614 166.67090 191.51283 191.54357 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 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 -88.08172 -88.08120 -76.38843 -9.92190 -9.91928 -9.90751 -7.68164 -7.68135 -6.36273 -5.70450 -5.70432 -5.70078 -5.70073 -5.69105 -5.69039 -4.58090 -4.57935 -4.57372 -0.71653 -0.69654 -0.66693 -0.58779 -0.56985 -0.49374 -0.39587 -0.38977 -0.38226 -0.38122 -0.37866 -0.37696 -0.32603 -0.31824 -0.30792 -0.27502 -0.23726 -0.20213 -0.19063 -0.07372 -0.05899 0.00073 0.00670 0.02482 0.10480 0.13249 0.13457 0.14605 0.15292 0.16124 0.17083 0.17607 0.18140 0.22989 0.24410 0.24949 0.25549 0.26014 0.26589 0.27748 0.29274 0.30865 0.42730 0.46487 0.48722 0.52623 0.53390 0.55127 0.60951 0.62518 0.64335 0.67535 0.72363 0.73897 0.85944 0.88243 0.89380 1.00720 1.02060 1.04304 1.05689 1.06941 1.07599 1.08534 1.09486 1.11294 4.63289 4.66333 4.74250 5.09760 5.12784 5.14470 5.16571 5.19697 5.22530 6.29910 7.29189 7.32463 22.52773 22.53306 22.55614 166.67090 191.51283 191.54357 -0.00012 0.39616 0.00000 0.00000 0.00000 0.00000 0.00213 -0.11460 0.00000 0.00000 0.00009 0.00003 0.00162 0.00000 -0.00007 0.00000 0.00000 0.00000 0.01581 -0.01515 -0.00465 -0.01045 0.01793 -0.01285 -0.00252 -0.00089 -0.00059 0.00003 -0.00015 -0.00016 0.00468 0.00618 0.00210 -0.00758 -0.00245 0.00025 0.00060 -0.00360 -0.00581 -0.00479 -0.00946 0.00201 0.00329 0.00258 0.00138 -0.00141 0.00122 0.00000 0.00038 0.00053 0.00001 0.00117 0.00114 -0.00291 0.00153 0.00016 -0.00062 0.00126 -0.00144 0.00089 0.00650 0.00135 -0.01382 0.00570 0.01374 0.00552 0.00671 -0.00795 0.00021 -0.00267 0.00858 0.01481 -0.00409 0.00278 -0.00211 -0.00662 0.00269 -0.00155 0.00190 0.00168 0.00014 0.00341 -0.00056 0.00435 0.00062 0.00013 -0.00052 -0.00020 0.00165 -0.00138 0.00155 -0.00268 0.00193 0.00493 0.08427 -0.06851 0.00022 -0.00030 0.00019 -0.00317 -1.18824 0.94833 -0.00020 0.67075 0.00000 0.00000 0.00001 0.00000 0.00600 -0.32335 0.00001 0.00000 0.00026 0.00007 0.00464 0.00000 -0.00021 0.00001 0.00001 0.00000 0.04732 -0.04541 -0.01395 -0.03140 0.05392 -0.03868 -0.00758 -0.00267 -0.00180 0.00007 -0.00047 -0.00047 0.01421 0.01872 0.00627 -0.02291 -0.00749 0.00076 0.00185 -0.01104 -0.01770 -0.01457 -0.02899 0.00611 0.00961 0.00753 0.00396 -0.00410 0.00355 0.00004 0.00120 0.00161 0.00009 0.00331 0.00329 -0.00835 0.00455 0.00052 -0.00181 0.00363 -0.00426 0.00249 0.01888 0.00364 -0.04038 0.01683 0.03966 0.01584 0.01913 -0.02258 0.00039 -0.00761 0.02373 0.04263 -0.01201 0.00781 -0.00611 -0.01925 0.00776 -0.00456 0.00541 0.00496 0.00062 0.00972 -0.00157 0.01211 0.00239 0.00096 -0.00195 -0.00063 0.00613 -0.00520 0.00590 -0.01024 0.00760 0.01987 0.34332 -0.27915 0.00066 -0.00089 0.00057 0.00328 1.42562 -1.13796 -0.00001 0.01361 -0.00002 0.00000 -0.00011 0.00000 -0.01005 0.54000 -0.00015 0.00007 -0.00044 -0.00012 -0.00822 -0.00003 0.00039 -0.00005 -0.00003 -0.00004 -0.10590 0.10208 0.03160 0.07126 -0.12285 0.08853 0.01720 0.00605 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-0.05192 0.00410 -0.12609 -0.13879 0.05383 0.09003 -1.11755 0.33966 0.62405 0.10171 1.16742 0.88804 -0.38364 -0.03030 1.22301 0.03256 0.13314 0.02625 0.01319 -0.26806 0.06932 0.29526 0.23225 0.33567 -0.03667 0.14494 -0.10671 -0.04169 -0.02445 -0.08773 0.18807 0.00826 0.11450 0.06757 -0.16385 -0.38488 -0.91308 0.14415 -0.94354 0.02996 -0.91195 -0.52801 1.54614 -1.04199 -0.57117 0.36659 -0.58871 -0.52025 0.02162 0.01893 0.09023 0.03407 0.02241 0.02185 -0.12436 -0.11011 0.08255 0.02839 -0.04423 -0.06156 -0.14974 -0.10662 0.01144 0.00570 -0.00747 -0.01200 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 13 H 1S 2S 14 H 1S 2S 15 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74110 1.22728 0.97840 1.00904 1.07351 0.90233 1.79300 1.79318 1.80734 0.21268 0.21210 0.21071 0.61130 0.62693 0.79750 0.61884 0.49300 0.93080 0.74111 1.22727 0.97859 1.00893 1.07188 0.90934 1.80082 1.79861 1.79382 0.21152 0.21144 0.21271 0.71552 0.69162 0.62239 0.74860 0.67812 0.63084 0.74269 1.22659 0.96301 1.02093 1.02627 0.96275 1.82259 1.82657 1.83185 0.16831 0.16710 0.16600 0.44663 0.50649 0.56169 0.37927 0.29060 0.63198 1.17422 0.81442 0.71281 0.82033 0.93580 0.86619 0.92394 0.25144 0.17663 0.24260 1.17428 0.81441 0.72255 0.81722 0.94902 0.79852 0.94052 0.24531 0.14607 0.23019 1.17429 0.81442 0.72283 0.81324 0.90969 0.89170 0.88249 0.22242 0.21468 0.18820 0.50126 0.21117 0.50238 0.23023 0.50310 0.22736 0.50725 0.22960 0.50587 0.22664 0.50481 0.22125 0.50749 0.23040 0.50575 0.22791 0.50819 0.22543 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S P C C C H H H H H H H H H -0.039023 -0.053112 0.258678 -0.918373 -0.838113 -0.833962 0.287568 0.267389 0.269538 0.263153 0.267490 0.273939 0.262109 0.266340 0.266379 0.00000 -3.76951300e-01 2.69643300e-01 -6.00128379e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9581 0.6854 -1.5254 1.9273 -59.5396 -54.2021 -64.5392 2.2500 1.1679 -1.9325 -0.1126 5.2249 -5.1123 2.2500 1.1679 -1.9325 6.6157 37.3092 -23.3613 -2.0890 32.1540 -13.5305 6.4788 15.6095 -6.6945 -0.8187 -981.5842 -651.7297 -217.6579 67.8876 52.8784 45.6572 25.1869 37.4322 12.7925 -265.4836 -215.4795 -149.3152 12.0244 9.7529 18.1343 0 -1256.6873931 8.161E-9 9.998E-6 -0.0837448,3.8845808,-3.800836,1.6728256,0.8683302,-1.4367632 C01 [X(C3H9P1S2)] -0.3769513 0.2696433 -0.6001284 @ -0.000012563 0.000004289 -0.000006880 -0.000013313 0.000008568 -0.000005606 0.000021891 0.000000822 0.000005392 0.000011122 0.000025432 -0.000000610 -0.000010958 -0.000024537 0.000002336 0.000011767 -0.000025585 0.000017498 0.000006285 -0.000005899 0.000005489 0.000007221 -0.000005850 0.000000505 0.000004771 -0.000004212 0.000001611 -0.000004108 0.000007184 -0.000003998 -0.000000768 0.000012580 0.000000750 -0.000002615 0.000011676 -0.000000424 -0.000005438 0.000001645 -0.000008115 -0.000007542 -0.000002028 -0.000000524 -0.000005753 -0.000004085 -0.000007423 131.13586099999998 AuxInfo=1/0/N:4,3;5,1;6,2/CRV:3*2.1/rA:15S1S1P1CCCHHHHHHHHH/rB:;;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000141536 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C3H9PS2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 131.13586099999998 0 1 AuxInfo=1/0/N:4,3;5,1;6,2/CRV:3*2.1/rA:15S1S1P1CCCHHHHHHHHH/rB:;;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3103.inp" -scrdir="/scratch/" chk=000141536-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 000141536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 32 31 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 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 0 1 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 (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| 0.000052 0.000022 0.136878 0.044681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.055967e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 436.1677908051 102 216 102 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.13586099999998 AuxInfo=1/0/N:4,3;5,1;6,2/CRV:3*2.1/rA:15S1S1P1CCCHHHHHHHHH/rB:;;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 3.606555 0.000000 2.318364 2.330759 0.000000 3.105475 3.199074 1.903638 0.000000 1.885633 3.904311 3.187004 4.633674 0.000000 4.802584 1.893595 3.214509 4.539402 4.518652 0.000000 3.137512 3.163287 2.524644 1.101191 4.737330 4.822162 0.000000 3.213833 4.212467 2.489308 1.103374 4.899466 5.465122 1.800145 0.000000 4.136745 3.402256 2.479476 1.102069 5.516308 4.518281 1.797227 1.800979 0.000000 2.497420 4.325925 3.290386 4.933817 1.100610 4.558283 5.262624 5.115944 5.729639 0.000000 2.432317 4.840196 4.192056 5.454902 1.101094 5.530556 5.440497 5.620160 6.412016 1.801835 0.000000 2.478220 3.282273 3.268349 4.780312 1.101547 3.809950 4.785070 5.272328 5.553958 1.814758 1.802017 0.000000 4.569259 2.502963 3.244977 4.894594 3.928109 1.100198 5.262653 5.687104 5.037226 3.789205 4.927766 3.267018 0.000000 5.600957 2.434042 4.210976 5.409357 5.182996 1.101645 5.540404 6.395386 5.354924 5.318569 6.105819 4.313507 1.798862 0.000000 5.350848 2.502229 3.392432 4.528259 5.272432 1.099561 4.978427 5.422086 4.269521 5.183819 6.336235 4.706202 1.806413 1.801501 0.000000 C3H9PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.13586099999998 AuxInfo=1/0/N:4,3;5,1;6,2/CRV:3*2.1/rA:15S1S1P1CCCHHHHHHHHH/rB:;;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 2.1579932 1.2253951 0.9073453 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= 2211 NPrTT= 9741 LenC2= 2082 LenP2D= 6286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 9.43D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 99 99 99 99 99 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1256.48718358518 -1256.56363724575 -0.076453660573 -1256.67759347595 -0.113956230195 -1256.66800727170 0.009586204252 -1256.68583092838 -0.017823656687 -1256.68727415732 -0.001443228940 -1256.68730134811 -0.000027190788 -1256.68730417264 -0.000002824531 -1256.68730466197 -0.000000489323 -1256.68737207506 -0.000067413097 -1256.68737215208 -0.000000077015 -1256.68737209923 0.000000052848 -1256.68737216592 -0.000000066693 -1256.68737216618 -0.000000000256 -1256.68737216625 -0.000000000068 -1256.68737216625 0.000000000000 -1256.68737216624 0.000000000002 -1256.68737217 17 1.252765297259e+03 -3.852547857654e+03 9.069273974241e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14774687. IVT= 51184 IEndB= 51184 NGot= 939524096 MDV= 925673282 LenX= 925673282 LenY= 925662437 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14745001. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.01D-15 2.08D-09 XBig12= 3.38D+02 8.75D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.01D-15 2.08D-09 XBig12= 1.12D+02 2.61D+00. 45 vectors produced by pass 2 Test12= 5.01D-15 2.08D-09 XBig12= 1.59D+00 1.90D-01. 45 vectors produced by pass 3 Test12= 5.01D-15 2.08D-09 XBig12= 3.74D-04 3.18D-03. 25 vectors produced by pass 4 Test12= 5.01D-15 2.08D-09 XBig12= 1.51D-08 1.80D-05. 3 vectors produced by pass 5 Test12= 5.01D-15 2.08D-09 XBig12= 1.60D-12 2.11D-07. 1 vectors produced by pass 6 Test12= 5.01D-15 2.08D-09 XBig12= 1.88D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 209 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.873 2.889 100.508 -1.537 0.411 67.991 262.745 11.868 173.304 3.130 12.498 142.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT215.500S 2017-07-14T19:23:46.000+02:00 -88.08172 -88.08119 -76.38843 -9.92191 -9.91927 -9.90751 -7.68164 -7.68135 -6.36272 -5.70450 -5.70431 -5.70078 -5.70072 -5.69105 -5.69038 -4.58090 -4.57935 -4.57371 -0.71653 -0.69654 -0.66693 -0.58779 -0.56985 -0.49374 -0.39587 -0.38977 -0.38226 -0.38122 -0.37866 -0.37696 -0.32602 -0.31824 -0.30791 -0.27502 -0.23726 -0.20213 -0.19062 -0.07372 -0.05899 0.00073 0.00670 0.02483 0.10480 0.13249 0.13457 0.14604 0.15292 0.16124 0.17084 0.17606 0.18140 0.22989 0.24410 0.24949 0.25549 0.26014 0.26589 0.27747 0.29275 0.30865 0.42732 0.46488 0.48723 0.52623 0.53391 0.55128 0.60952 0.62519 0.64336 0.67537 0.72362 0.73896 0.85944 0.88244 0.89380 1.00721 1.02061 1.04304 1.05689 1.06942 1.07600 1.08534 1.09486 1.11294 4.63291 4.66332 4.74249 5.09760 5.12785 5.14470 5.16571 5.19698 5.22531 6.29911 7.29190 7.32464 22.52774 22.53307 22.55614 166.67091 191.51284 191.54357 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S P C C C H H H H H H H H H -0.039062 -0.053136 0.258803 -0.918403 -0.838147 -0.833975 0.287565 0.267389 0.269538 0.263160 0.267497 0.273944 0.262105 0.266344 0.266376 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S S P C C C -0.039062 -0.053136 0.258803 -0.093910 -0.033546 -0.039150 0.00000 -3.91396029e-01 -2.31535624e-01 6.06963923e-01 1.22873171e+02 2.88891087e+00 1.00507599e+02 -1.53726032e+00 4.10845756e-01 6.79906877e+01 -20.9632 -12.8699 0.0034 0.0035 0.0041 0.2196 17.0342 40.7622 56.5853 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 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 0.2862 40.6453 56.3767 112.7576 135.9162 152.0771 167.8979 180.3912 208.3473 251.3937 380.3121 397.7517 644.8653 649.5451 659.9613 922.1623 929.1103 964.9601 971.3810 976.8575 982.3795 1331.1280 1338.8833 1341.3453 1435.8785 1445.3442 1445.5841 1447.7960 1456.8044 1463.4270 3003.7923 3004.8493 3013.3695 3118.8253 3125.1538 3129.3043 3131.9164 3132.9816 3139.0648 1.1688 3.4077 2.6107 4.1936 1.7468 1.3288 1.2775 3.1300 3.9376 4.6916 13.1005 12.0113 6.8815 6.9482 7.2212 1.2438 1.2355 1.1718 1.2354 1.1791 1.2415 1.1479 1.1257 1.1265 1.0499 1.0506 1.0533 1.0518 1.0544 1.0546 1.0309 1.0282 1.0283 1.1012 1.1053 1.1023 1.1030 1.1038 1.1061 0.0000 0.0033 0.0049 0.0314 0.0190 0.0181 0.0212 0.0600 0.1007 0.1747 1.1164 1.1196 1.6861 1.7272 1.8531 0.6232 0.6284 0.6429 0.6868 0.6629 0.7059 1.1984 1.1889 1.1942 1.2753 1.2931 1.2968 1.2989 1.3184 1.3307 5.4803 5.4700 5.5015 6.3111 6.3605 6.3599 6.3747 6.3836 6.4217 0.2927 2.8739 2.4926 2.7424 1.8746 0.7969 0.3626 1.2350 0.1224 1.0775 42.9926 11.9355 8.3591 4.7294 0.3047 30.7571 15.4569 9.9108 1.8194 10.8271 1.1754 15.3315 3.8513 3.9999 13.9074 20.0321 12.4292 20.5196 11.6983 20.7126 11.6490 23.8522 31.7046 4.2033 12.5554 3.9289 4.2965 8.5242 17.3703 16 16 15 6 6 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