Gaussian 09 GINC-KIMIK2123 CBGUSER 000095652 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.041 0 1 AuxInfo=1/0/N:5,6,4,7,2,3,1/CRV:4.3,6.1/rA:13OOO1CCCC3HHHHHH/rB:;;s2;s4;s1s4;s1s3s5;s4;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5360.inp" -scrdir="/scratch/" chk=000095652.chk nprocshared=8 mem=31GB #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 000095652 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 16 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 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 2 3 4 4 4 5 5 5 6 6 6 7 4 13 7 5 6 8 7 9 10 11 12 1.4344 1.3671 1.4249 0.9725 1.2213 1.5102 1.5087 1.0933 1.5012 1.0929 1.0939 1.0937 1.0948 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 6 4 2 2 2 5 5 6 4 4 4 7 7 9 1 1 1 4 4 11 1 1 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 13 5 6 8 6 8 8 7 9 10 9 10 10 4 11 12 11 12 12 3 5 5 109.7236 107.4403 108.8396 109.8663 108.0416 103.1429 113.9486 112.8788 102.2368 112.9226 111.6518 110.1573 108.1762 111.2397 104.8936 108.7597 107.8908 112.8731 112.34 109.8019 124.5927 109.9609 125.4239 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 D31 D32 7 7 7 6 6 13 13 13 2 2 2 6 6 6 8 8 8 2 2 2 5 5 5 8 8 8 4 4 9 9 10 10 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 4 4 4 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 11 12 3 5 5 6 8 7 9 10 7 9 10 7 9 10 1 11 12 1 11 12 1 11 12 1 3 1 3 1 3 -21.1028 -142.1069 98.8415 -176.1964 2.1544 65.8027 178.0584 -58.406 87.8007 -30.5297 -156.7622 -28.8397 -147.1702 86.5973 -151.5614 90.1081 -36.1244 -84.8466 33.4071 158.2187 31.0634 149.3172 -85.8712 154.4963 -87.2499 37.5617 17.4597 -164.2063 137.7352 -43.9308 -100.4823 77.8517 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 78 100 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= 1485 NPrTT= 7668 LenC2= 1463 LenP2D= 5745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 4.32D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00950 0.01305 0.02421 0.03691 0.04782 0.05352 0.05656 0.05832 0.06365 0.07185 0.08778 0.09738 0.10726 0.11350 0.13094 0.16418 0.20853 0.24099 0.25689 0.29667 0.30233 0.33314 0.34225 0.34346 0.34443 0.34520 0.34824 0.38072 0.42812 0.45922 0.52778 0.95879 RFO step: Lambda=-3.29179986D-06. 1 2 3 0.00119360 0.00000182 0.00000000 0.00001237 0.00001223 0.00001223 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 D31 D32 2.81648 2.67557 2.77776 1.87200 2.33999 2.91291 2.91727 2.09304 2.90190 2.08173 2.09174 2.07804 2.08480 1.91809 1.91628 1.96922 1.84327 1.92775 1.79851 1.96725 1.95058 1.83245 1.99688 1.94342 1.92521 1.88134 1.88160 1.85737 1.87671 1.88415 1.93764 1.96397 1.93918 2.13395 1.89643 2.25236 -0.26219 -2.33958 1.85001 -3.13977 -0.02756 1.08114 3.03304 -1.13832 1.53629 -0.57679 -2.71567 -0.44305 -2.55613 1.58818 -2.54850 1.62160 -0.51727 -1.63518 0.40191 2.58777 0.43428 2.47137 -1.62595 2.55109 -1.69500 0.49086 0.30492 -2.86867 2.46447 -0.70912 -1.76854 1.34106 -0.00053 -0.00068 0.00002 -0.00009 0.00037 0.00032 0.00007 0.00002 0.00032 0.00002 -0.00006 0.00007 0.00014 0.00037 0.00012 -0.00001 0.00000 0.00000 -0.00008 0.00004 0.00004 -0.00020 -0.00005 0.00012 0.00017 -0.00004 0.00001 -0.00004 0.00008 0.00003 -0.00002 0.00005 -0.00010 0.00017 -0.00003 -0.00014 -0.00005 -0.00005 0.00001 -0.00015 0.00005 0.00001 -0.00008 -0.00003 0.00006 0.00002 -0.00005 0.00011 0.00006 0.00000 0.00008 0.00004 -0.00003 0.00002 0.00008 -0.00002 -0.00003 0.00003 -0.00007 0.00000 0.00006 -0.00005 -0.00008 0.00016 -0.00017 0.00007 -0.00008 0.00015 -0.00111 -0.00122 -0.00045 -0.00047 -0.00013 0.00048 -0.00045 0.00019 0.00024 -0.00010 -0.00019 0.00018 -0.00016 -0.00026 0.00042 -0.00023 -0.00013 -0.00064 -0.00053 0.00091 0.00060 -0.00029 -0.00070 0.00042 0.00028 -0.00042 0.00068 0.00043 0.00078 -0.00012 0.00044 -0.00045 -0.00098 0.00018 0.00044 -0.00052 -0.00235 -0.00350 -0.00271 -0.00262 0.00256 0.00138 0.00058 0.00087 0.00023 0.00048 -0.00023 0.00077 0.00101 0.00030 -0.00008 0.00016 -0.00055 0.00152 0.00296 0.00164 0.00098 0.00242 0.00111 0.00205 0.00349 0.00217 -0.00194 0.00371 -0.00279 0.00285 -0.00207 0.00357 -0.00101 -0.00074 0.00030 0.00010 0.00042 0.00084 0.00044 -0.00017 0.00067 0.00006 -0.00005 0.00003 0.00053 0.00142 0.00063 -0.00031 0.00037 0.00042 0.00055 -0.00042 -0.00058 -0.00025 -0.00020 0.00014 -0.00010 0.00016 0.00026 -0.00040 0.00051 0.00077 -0.00056 0.00058 -0.00083 0.00076 -0.00036 -0.00038 0.00167 0.00227 0.00254 -0.00137 -0.00067 -0.00449 -0.00378 -0.00403 0.00211 0.00253 0.00223 0.00151 0.00192 0.00162 0.00208 0.00250 0.00220 -0.00203 -0.00195 -0.00304 -0.00198 -0.00190 -0.00299 -0.00245 -0.00236 -0.00346 -0.00063 0.00016 -0.00109 -0.00030 -0.00075 0.00004 -0.00211 -0.00197 -0.00016 -0.00037 0.00029 0.00132 0.00000 0.00002 0.00090 -0.00004 -0.00023 0.00021 0.00037 0.00120 0.00104 -0.00054 0.00024 -0.00022 0.00004 0.00048 0.00000 -0.00052 -0.00090 0.00056 0.00017 -0.00026 0.00093 0.00008 0.00129 0.00064 -0.00012 0.00011 -0.00181 0.00094 0.00012 -0.00090 -0.00068 -0.00124 -0.00016 -0.00398 0.00190 -0.00312 -0.00319 -0.00316 0.00233 0.00300 0.00200 0.00226 0.00293 0.00193 0.00198 0.00266 0.00165 -0.00051 0.00101 -0.00140 -0.00100 0.00052 -0.00188 -0.00040 0.00113 -0.00128 -0.00257 0.00387 -0.00389 0.00255 -0.00282 0.00362 2.81437 2.67360 2.77761 1.87163 2.34028 2.91422 2.91727 2.09305 2.90281 2.08169 2.09150 2.07826 2.08517 1.91929 1.91733 1.96868 1.84352 1.92753 1.79855 1.96773 1.95057 1.83193 1.99598 1.94397 1.92538 1.88108 1.88253 1.85745 1.87800 1.88479 1.93752 1.96408 1.93737 2.13489 1.89655 2.25146 -0.26287 -2.34082 1.84985 3.13943 -0.02566 1.07803 3.02985 -1.14148 1.53862 -0.57379 -2.71367 -0.44079 -2.55320 1.59010 -2.54651 1.62426 -0.51562 -1.63569 0.40292 2.58637 0.43328 2.47190 -1.62784 2.55069 -1.69388 0.48957 0.30235 -2.86480 2.46058 -0.70657 -1.77136 1.34467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000681 0.000155 0.003888 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.221636e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 4 13 7 5 6 8 7 9 10 11 12 1.4904 1.4159 1.4699 0.9906 1.2383 1.5414 1.5438 1.1076 1.5356 1.1016 1.1069 1.0997 1.1032 -DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 6 4 2 2 2 5 5 6 4 4 4 7 7 9 1 1 1 4 4 11 1 1 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 13 5 6 8 6 8 8 7 9 10 9 10 10 4 11 12 11 12 12 3 5 5 109.8983 109.7948 112.8282 105.6119 110.4519 103.0469 112.7148 111.7597 104.9918 114.4129 111.3496 110.3065 107.793 107.8077 106.4197 107.5274 107.9539 111.0189 112.527 111.1067 122.2664 108.6574 129.0506 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 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 D31 7 7 7 6 6 13 13 13 2 2 2 6 6 6 8 8 8 2 2 2 5 5 5 8 8 8 4 4 9 9 10 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 4 11 12 3 5 5 6 8 7 9 10 7 9 10 7 9 10 1 11 12 1 11 12 1 11 12 1 3 1 3 1 -15.0224 -134.0481 105.9978 180.1044 -1.5792 61.945 173.7803 -65.221 88.023 -33.0479 -155.5964 -25.3848 -146.4556 90.9958 -146.0181 92.9111 -29.6375 -93.6892 23.0275 148.2681 24.8825 141.5991 -93.1603 146.1667 -97.1166 28.124 17.4706 -164.3625 141.2037 -40.6295 -101.33 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:5,6,4,7,2,3,1/CRV:4.3,6.1/rA:13OOO1CCCC3HHHHHH/rB:;;s2;s4;s1s4;s1s3s5;s4;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;; 0.000000 2.993484 0.000000 2.292634 4.021488 0.000000 2.333680 1.424941 3.520282 0.000000 2.350233 2.387704 2.422909 1.510239 0.000000 1.434407 2.401597 3.466643 1.508678 2.364972 0.000000 1.367057 3.009442 1.221293 2.344241 1.501193 2.291271 0.000000 3.279957 2.047163 4.457519 1.093344 2.194706 2.180392 3.300285 0.000000 3.186129 2.496881 2.694096 2.181961 1.092892 3.294019 2.139794 2.771009 0.000000 2.923892 3.317849 2.852961 2.167151 1.093902 2.847527 2.115352 2.439160 1.804781 0.000000 2.064671 2.530543 4.251847 2.180621 3.303515 1.093733 3.143764 2.738086 4.095995 3.899416 0.000000 2.054474 3.338421 3.957180 2.174905 2.849306 1.094765 2.852318 2.438205 3.900253 2.924369 1.790540 0.000000 3.782452 0.972480 4.406166 1.951105 2.583543 3.236387 3.506783 2.270247 2.329159 3.439921 3.469826 4.075087 0.000000 4.9091870 2.3856496 1.9639803 -9.96917 -9.92617 -1.03970 -0.97407 -0.95706 -0.75004 -0.69090 -0.58784 -0.52342 -0.51527 -0.46976 -0.44499 -0.41998 -0.41872 -0.37462 -0.36470 -0.34717 -0.32410 -0.29708 -0.26168 -0.24692 -0.22176 -0.03965 0.02306 0.05157 0.08233 0.09919 0.11488 0.12224 0.13803 0.14933 0.17028 0.19725 0.20711 0.21850 0.26604 0.27624 0.30979 0.31584 0.33309 0.33897 0.35239 0.38267 0.39372 0.39549 0.42364 0.46279 0.52542 0.58824 0.62561 0.68500 0.73692 0.78871 0.79857 0.80809 0.85573 0.86036 0.87833 0.88632 0.95333 1.00502 1.02785 1.08027 1.12076 1.14544 1.23083 1.28154 1.63947 1.66959 1.74848 22.36551 22.46487 22.55950 22.62566 41.48304 41.49785 41.54608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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0.08539 -0.16165 0.16820 0.33819 -0.06121 0.27597 0.26582 0.18719 -0.49057 0.00318 0.11266 -0.03003 0.00713 -0.03168 -0.27166 -0.12153 -0.57629 -0.90803 1.32440 0.26169 -0.50788 -0.73286 -0.89220 0.66713 0.20272 -0.11828 -0.29746 -0.20764 -0.41805 -0.17929 0.12692 0.02795 0.29501 -0.01821 -0.05486 -0.04960 0.01373 -0.02915 -0.00492 -0.00330 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13233 0.85931 0.95581 0.85589 1.06616 1.14349 1.23985 0.21163 0.28167 0.41509 1.13229 0.85951 0.94388 0.90149 1.30114 1.06054 1.10539 0.48006 0.26635 0.36149 1.13250 0.85918 0.97792 0.83567 1.07483 1.26125 1.05661 0.22041 0.42088 0.35829 1.17434 0.81417 0.74875 0.51767 0.91337 0.88779 0.79534 0.14802 0.05946 0.07481 1.17416 0.81417 0.73301 0.61445 0.87103 0.92506 0.93731 0.05292 0.20431 0.25517 1.17431 0.81413 0.75173 0.59711 0.74685 0.93658 0.95201 0.07251 0.08554 0.19845 1.17455 0.81403 0.80638 0.20518 0.89293 0.81232 0.77344 0.05035 0.11052 0.13980 0.52325 0.23886 0.50992 0.22083 0.50968 0.23499 0.51229 0.22437 0.51707 0.26161 0.49774 0.15441 -4.4713 -1.4214 3.3910 5.7889 -48.6496 -35.9572 -40.6495 2.0270 -0.4633 1.2433 -6.8975 5.7949 1.1026 2.0270 -0.4633 1.2433 -14.0498 -5.9553 0.5140 -11.1429 -0.9139 6.2562 5.0734 0.9052 -2.8623 -1.3378 -504.8638 -207.8423 -109.7948 25.2006 1.2850 7.3253 8.6917 -1.5924 0.5308 -98.2889 -97.1430 -53.1392 2.6372 8.5297 -0.4263 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:5,6,4,7,2,3,1/CRV:4.3,6.1/rA:13OOO1CCCC3HHHHHH/rB:;;s2;s4;s1s4;s1s3s5;s4;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;; 0.000000 3.143425 0.000000 2.325913 4.242826 0.000000 2.430078 1.469929 3.642510 0.000000 2.398722 2.508957 2.507465 1.541443 0.000000 1.490416 2.401093 3.559921 1.543755 2.415288 0.000000 1.415852 3.192499 1.238270 2.441069 1.535621 2.379579 0.000000 3.344981 2.127254 4.557528 1.107588 2.218404 2.208542 3.370051 0.000000 3.263149 2.674523 2.786312 2.234552 1.101602 3.358990 2.178486 2.834087 0.000000 2.979909 3.430145 2.935571 2.200818 1.106899 2.938696 2.149928 2.429523 1.784537 0.000000 2.101844 2.414438 4.280253 2.193213 3.309244 1.099653 3.181067 2.808949 4.102069 3.972218 0.000000 2.110012 3.328030 4.119951 2.214787 2.969613 1.103228 2.998520 2.428551 4.024900 3.107826 1.816614 0.000000 3.928896 0.990620 4.611026 2.031814 2.723616 3.281297 3.672530 2.437547 2.514156 3.587138 3.398257 4.140557 0.000000 4.8441262 2.1832181 1.8188522 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= 82 82 82 82 82 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 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= 1485 NPrTT= 7668 LenC2= 1461 LenP2D= 5705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 4.84D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -381.048537679250 -381.097683475751 -0.049145796501 -381.144951816267 -0.047268340515 -380.832223228333 0.312728587934 -381.193139545019 -0.360916316687 -381.215435585089 -0.022296040070 -381.220532285070 -0.005096699981 -381.220743275113 -0.000210990042 -381.220746102921 -0.000002827809 -381.220825295820 -0.000079192899 -381.220825307545 -0.000000011725 -381.220825342124 -0.000000034579 -381.220825379033 -0.000000036909 -381.220825381579 -0.000000002546 -381.220825381694 -0.000000000115 -381.220825381703 -0.000000000009 -381.220825381705 -0.000000000002 -381.220825382 17 3.802073331911e+02 -1.530431073615e+03 4.510146468131e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734718. IVT= 39896 IEndB= 39896 NGot= 4160749568 MDV= 4154917767 LenX= 4154917767 LenY= 4154910602 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75912600e+00 -5.59236495e-01 1.33414089e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 6 6 6 6 1 1 1 1 1 1 0.019124731 0.025291315 -0.016438967 -0.010513852 0.011455419 -0.029228069 0.032413995 -0.002230578 -0.011630319 -0.014661244 -0.009745257 0.019629739 -0.004169181 -0.002749713 0.008488186 -0.019003224 0.013030916 0.001731457 0.006121028 -0.017454617 0.005867880 -0.003588640 0.003098327 0.012103668 0.002428657 -0.005457324 0.002705351 0.003309154 -0.004201400 0.007080000 -0.002825490 0.001278834 -0.003110027 -0.003064339 0.002464520 0.006867259 -0.005571597 -0.014780441 -0.004066158 0.032413995 0.012303831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -381.231954382497 -381.232038875496 -0.000084492999 -381.232039415173 -0.000000539676 -381.232039811445 -0.000000396273 -381.232040031291 -0.000000219846 -381.232040097744 -0.000000066454 -381.232040100411 -0.000000002667 -381.232040100482 -0.000000000071 -381.232040100492 -0.000000000009 -381.232040100493 -0.000000000001 -381.232040100 10 3.795865916174e+02 -1.512622625594e+03 4.425914334859e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734718. IVT= 39896 IEndB= 39896 NGot= 4160749568 MDV= 4154917767 LenX= 4154917767 LenY= 4154910602 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= 3403 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 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 -18.808565 -18.784388 -18.764335 -10.034160 -9.988961 -9.969972 -9.937528 -1.010234 -0.956385 -0.941878 -0.740945 -0.680075 -0.576947 -0.519192 -0.499390 -0.461358 -0.434055 -0.415605 -0.405965 -0.373643 -0.361865 -0.342465 -0.320107 -0.299411 -0.258249 -0.248791 -0.228114 -0.049301 0.020020 0.031899 0.068349 0.094736 0.102616 0.110084 0.119958 0.142610 0.167717 0.192683 0.196365 0.214443 0.258998 0.269566 0.286700 0.300131 0.320058 0.330838 0.353079 0.364020 0.380215 0.389694 0.401430 0.453124 0.505131 0.582591 0.630303 0.688579 0.731367 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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 1.13247 0.85921 0.96182 0.88205 1.03462 1.11990 1.24050 0.23347 0.30270 0.43717 1.13238 0.85945 0.94802 0.91464 1.28000 1.05993 1.09307 0.48635 0.28844 0.37522 1.13255 0.85913 0.98133 0.84541 1.05959 1.26689 1.04700 0.22275 0.42864 0.35870 1.17446 0.81419 0.74609 0.55052 0.88215 0.87320 0.78885 0.13217 0.06737 0.07317 1.17424 0.81422 0.72954 0.64212 0.85326 0.91658 0.92778 0.05923 0.20188 0.23800 1.17442 0.81414 0.75186 0.61816 0.71497 0.91670 0.95732 0.06517 0.09153 0.20471 1.17468 0.81404 0.80747 0.24337 0.87717 0.79515 0.75277 0.04795 0.10826 0.14552 0.51571 0.25435 0.50600 0.22762 0.50392 0.24477 0.50859 0.22531 0.51319 0.26676 0.48801 0.16798 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C H H H H H H -0.203914 -0.437492 -0.201971 -0.102181 -0.556856 -0.308978 0.233610 0.229946 0.266381 0.251311 0.266096 0.220041 0.344008 0.00000 -1.73323331e+00 -7.25221623e-01 1.25746139e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4054 -1.8433 3.1961 5.7464 -49.5465 -36.2296 -40.0461 1.7030 -0.2510 1.3259 -7.6058 5.7111 1.8946 1.7030 -0.2510 1.3259 -15.0658 -7.7783 -1.2611 -11.8066 -2.3503 5.6469 3.3862 -0.2581 -3.6440 -2.4835 -558.6444 -214.0814 -110.0013 26.5153 1.9540 5.4519 10.3058 -2.1387 1.9515 -105.6288 -101.9765 -52.6038 5.2264 9.1590 0.1402 0 -381.2320401 5.467E-9 3.643E-4 -5.6547054,4.2460874,1.408618,1.2661286,-0.1866353,0.9858042 C01 [X(C4H6O3)] -1.7332333 -0.7252216 1.2574614 @ -0.000482125 -0.000863004 0.000253590 -0.000045516 -0.000136513 0.000070425 0.000242855 -0.000282640 -0.000304740 -0.000357035 0.000153733 -0.000044215 0.000113362 -0.000626837 0.000137319 0.000852752 -0.000095342 -0.000446929 -0.000063682 0.001443393 0.000387862 -0.000022463 0.000032805 0.000016185 -0.000090430 -0.000000706 -0.000077940 0.000057136 0.000048014 -0.000078525 -0.000144271 0.000108634 0.000091166 -0.000112576 0.000136988 0.000088083 0.000051993 0.000081476 -0.000092279 96.041 AuxInfo=1/0/N:5,6,4,7,2,3,1/CRV:4.3,6.1/rA:13OOO1CCCC3HHHHHH/rB:;;s2;s4;s1s4;s1s3s5;s4;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000095652 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.041 0 1 AuxInfo=1/0/N:5,6,4,7,2,3,1/CRV:4.3,6.1/rA:13OOO1CCCC3HHHHHH/rB:;;s2;s4;s1s4;s1s3s5;s4;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18273.inp" -scrdir="/scratch/" chk=000095652-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 000095652 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 16 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 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| 0.001437 0.000374 0.012250 0.003026 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.431021e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 309.2125575915 82 192 82 27 27 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:5,6,4,7,2,3,1/CRV:4.3,6.1/rA:13OOO1CCCC3HHHHHH/rB:;;s2;s4;s1s4;s1s3s5;s4;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;; 0.000000 3.143425 0.000000 2.325913 4.242826 0.000000 2.430079 1.469928 3.642511 0.000000 2.398723 2.508957 2.507465 1.541444 0.000000 1.490415 2.401093 3.559920 1.543756 2.415289 0.000000 1.415852 3.192499 1.238270 2.441069 1.535621 2.379579 0.000000 3.344981 2.127254 4.557528 1.107588 2.218404 2.208543 3.370051 0.000000 3.263149 2.674523 2.786312 2.234553 1.101603 3.358991 2.178486 2.834087 0.000000 2.979909 3.430144 2.935571 2.200818 1.106899 2.938696 2.149928 2.429524 1.784537 0.000000 2.101844 2.414438 4.280252 2.193214 3.309245 1.099653 3.181067 2.808949 4.102069 3.972218 0.000000 2.110012 3.328030 4.119951 2.214787 2.969613 1.103228 2.998519 2.428551 4.024900 3.107825 1.816614 0.000000 3.928897 0.990620 4.611026 2.031814 2.723617 3.281298 3.672530 2.437548 2.514156 3.587138 3.398258 4.140558 0.000000 C4H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:5,6,4,7,2,3,1/CRV:4.3,6.1/rA:13OOO1CCCC3HHHHHH/rB:;;s2;s4;s1s4;s1s3s5;s4;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;; 4.8441256 2.1832182 1.8188521 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= 1485 NPrTT= 7668 LenC2= 1461 LenP2D= 5705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 4.84D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -381.063918788040 -381.108030598511 -0.044111810471 -381.145635792395 -0.037605193884 -380.836322896994 0.309312895401 -381.207132435402 -0.370809538408 -381.224723875478 -0.017591440076 -381.231711760299 -0.006987884821 -381.231999472376 -0.000287712077 -381.232005721344 -0.000006248969 -381.232006615553 -0.000000894209 -381.232035689500 -0.000029073947 -381.232035737673 -0.000000048174 -381.232035715560 0.000000022113 -381.232035776103 -0.000000060543 -381.232035777667 -0.000000001564 -381.232035777706 -0.000000000039 -381.232035777711 -0.000000000005 -381.232035777715 -0.000000000004 -381.232035778 18 3.795866267312e+02 -1.512622696196e+03 4.425914760952e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734690. IVT= 39868 IEndB= 39868 NGot= 939524096 MDV= 933692323 LenX= 933692323 LenY= 933685158 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= 3403 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= 939523880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6718980. 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= 3403 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= 3.54D-15 2.38D-09 XBig12= 6.74D+01 4.04D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.54D-15 2.38D-09 XBig12= 3.69D+01 1.53D+00. 39 vectors produced by pass 2 Test12= 3.54D-15 2.38D-09 XBig12= 1.96D-01 6.23D-02. 39 vectors produced by pass 3 Test12= 3.54D-15 2.38D-09 XBig12= 8.08D-05 1.08D-03. 23 vectors produced by pass 4 Test12= 3.54D-15 2.38D-09 XBig12= 9.34D-09 1.05D-05. 3 vectors produced by pass 5 Test12= 3.54D-15 2.38D-09 XBig12= 4.94D-13 8.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 182 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.625 -4.872 50.424 -2.105 0.287 40.254 97.789 -16.640 85.136 -6.474 0.558 65.549 (Enter /mnt/data/applications/G09/g09/l716.exe) PT179.300S 2017-06-20T17:13:14.000+02:00 -18.80856 -18.78438 -18.76434 -10.03416 -9.98896 -9.96997 -9.93753 -1.01023 -0.95638 -0.94188 -0.74095 -0.68008 -0.57695 -0.51919 -0.49939 -0.46136 -0.43406 -0.41560 -0.40597 -0.37364 -0.36187 -0.34247 -0.32011 -0.29941 -0.25825 -0.24879 -0.22811 -0.04930 0.02002 0.03190 0.06835 0.09474 0.10262 0.11008 0.11996 0.14261 0.16772 0.19269 0.19637 0.21444 0.25900 0.26958 0.28670 0.30013 0.32006 0.33084 0.35308 0.36403 0.38022 0.38970 0.40144 0.45312 0.50514 0.58259 0.63031 0.68858 0.73136 0.76730 0.78858 0.80230 0.84024 0.85433 0.86391 0.88573 0.95263 0.99724 1.01133 1.05671 1.11011 1.12436 1.23153 1.28161 1.63174 1.65643 1.71014 22.34855 22.46181 22.55163 22.60338 41.47180 41.48642 41.53410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C H H H H H H -0.203914 -0.437491 -0.201974 -0.102201 -0.556856 -0.308970 0.233619 0.229955 0.266385 0.251311 0.266090 0.220040 0.344006 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O O C C C C -0.203914 -0.093485 -0.201974 0.127754 -0.039159 0.177160 0.233619 0.00000 -1.73523795e+00 -6.66183578e-01 1.28698936e+00 5.66251362e+01 -4.87201759e+00 5.04236738e+01 -2.10451117e+00 2.86778522e-01 4.02539908e+01 -23.2645 -8.0507 -0.0008 0.0006 0.0009 15.6217 96.0597 166.6174 303.7660 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 95.9777 166.6099 303.7639 373.8473 380.2950 467.3323 514.8022 646.6377 731.2081 793.5430 823.0570 880.6822 929.2262 964.2264 1027.0973 1057.1911 1099.8551 1143.1024 1170.0797 1205.5251 1249.6618 1306.7107 1337.6282 1363.6707 1433.0798 1459.6328 1716.0674 2996.1142 3017.2432 3041.1658 3097.5079 3128.7250 3566.6649 4.1304 4.3193 1.1232 2.4395 3.0097 4.8495 3.3080 7.6339 5.5824 5.7696 3.1905 2.0500 3.1377 3.1132 2.2480 2.3303 3.6366 1.1786 1.1456 1.1925 1.5865 1.3443 1.3716 1.5000 1.0944 1.0867 12.6150 1.0814 1.0682 1.0633 1.0981 1.1067 1.0663 0.0224 0.0706 0.0611 0.2009 0.2565 0.6240 0.5165 1.8807 1.7585 2.1406 1.2734 0.9368 1.5962 1.7053 1.3972 1.5345 2.5919 0.9074 0.9241 1.0211 1.4597 1.3524 1.4459 1.6435 1.3242 1.3640 21.8880 5.7193 5.7293 5.7939 6.2077 6.3831 7.9922 3.8958 1.9144 166.4915 1.7351 11.5959 2.4926 6.0560 8.7006 7.1949 31.6277 21.7808 10.2039 74.3619 24.4124 41.4415 82.1064 121.7233 11.2739 42.4865 1.0300 34.5528 16.3541 3.2877 4.2923 24.2380 6.8139 331.7906 34.3519 12.9326 52.6288 5.1908 9.1816 6.6695 8 8 8 6 6 6 6 1 1 1 1 1 1 -0.05 0.01 0.03 0.27 -0.01 -0.13 -0.15 -0.09 -0.19 -0.01 0.01 0.02 -0.01 0.08 0.21 -0.03 0.02 0.10 -0.07 -0.01 0.00 -0.17 -0.03 -0.12 0.03 -0.02 0.47 -0.02 0.38 0.23 -0.04 0.09 0.16 0.02 -0.06 0.15 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