Gaussian 09 GINC-KIMIK2028 CBGUSER 000242515 EM64L-G09RevD.01 17-Jan-2018 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 102.0703 0 1 AuxInfo=1/0/N:8,4,5,7,3,6,2,1/rA:19ONCCCCCCHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s1s6;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1163.inp" -scrdir="/scratch/" chk=000242515.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 000242515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 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 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 R16 R17 R18 R19 R20 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 6 7 3 4 5 4 8 9 10 11 6 12 13 7 14 15 16 17 18 19 1.466 1.4632 1.5037 1.4959 1.4866 1.52 1.5051 1.1023 1.0936 1.0892 1.5157 1.1166 1.1132 1.5033 1.0967 1.0875 1.0867 1.0998 1.098 1.0968 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 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 A27 A28 A29 A30 A31 A32 A33 A34 3 4 2 2 4 4 8 2 2 3 3 10 2 2 2 6 6 12 1 1 5 5 7 1 1 6 6 15 3 3 3 17 17 18 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 5 5 8 9 8 9 9 10 11 10 11 11 6 12 13 12 13 13 5 14 7 14 14 15 16 15 16 16 17 18 19 18 19 19 117.352 117.1525 116.229 118.8709 120.9082 118.1479 113.2163 114.5397 121.7068 120.5412 120.2868 111.2243 109.2929 106.1153 114.5696 109.7688 110.064 106.8693 115.0335 113.4459 120.0427 115.77 120.0703 114.2478 114.2292 120.702 121.2332 114.3172 112.0701 111.0227 110.894 106.8291 107.7056 108.1225 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|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 D33 D34 D35 D36 5 5 5 5 3 3 3 4 4 4 8 8 9 9 2 2 2 4 4 4 9 9 9 2 2 2 12 12 12 13 13 13 5 5 14 14 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 3 3 4 4 5 5 5 5 5 5 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 8 9 10 11 6 12 13 6 12 13 10 11 10 11 17 18 19 17 18 19 17 18 19 1 7 14 1 7 14 1 7 14 15 16 15 16 -140.6118 0.0553 139.8418 1.2655 70.7513 -170.9449 -53.2848 140.2507 -101.4455 16.2146 -1.7068 144.5329 -148.9934 -2.7537 -27.4987 91.8754 -147.8998 40.8871 160.2612 -79.5139 -170.3451 -50.971 69.2538 -107.7725 -175.0712 27.7148 136.231 68.9323 -88.2817 18.8726 -48.4261 154.3599 -155.4491 1.5043 0.7841 157.7375 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 100 114 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 19 19 19 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= 2485 NPrTT= 12447 LenC2= 2413 LenP2D= 8849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.24D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00302 0.00633 0.01994 0.02286 0.02779 0.03134 0.03504 0.04259 0.04551 0.05292 0.05706 0.05740 0.05774 0.05859 0.08765 0.11494 0.11598 0.12519 0.13785 0.14103 0.15704 0.15869 0.15960 0.16009 0.16170 0.16280 0.17472 0.18140 0.19563 0.22414 0.26492 0.27633 0.29888 0.30432 0.31119 0.31993 0.32236 0.32312 0.32578 0.33027 0.33440 0.33734 0.33945 0.34046 0.34234 0.34482 0.34681 0.35008 0.35184 0.37373 RFO step: Lambda=-1.60812744D-07. 1 2 3 0.00213866 0.00000384 0.00000000 0.00000358 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A27 A28 A29 A30 A31 A32 A33 A34 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 D33 D34 D35 D36 2.87042 2.85291 2.86202 2.86005 2.81223 2.87725 2.86514 2.07894 2.06971 2.07841 2.86228 2.09484 2.11123 2.82785 2.07428 2.07268 2.07552 2.08620 2.08870 2.09056 2.01878 2.01822 2.03982 2.01327 2.13528 2.01931 2.01133 2.01088 2.06276 2.09168 2.05451 2.00593 1.91141 1.88015 1.98096 1.90896 1.89668 1.88463 2.02234 1.97072 2.11944 2.01012 2.07416 2.00770 2.00036 2.08654 2.08234 2.01812 1.92738 1.92969 1.93628 1.88610 1.89383 1.88918 -2.44862 -0.00042 2.48695 0.01993 1.47836 -2.73019 -0.64456 2.66185 -1.54669 0.53893 -0.01608 2.57141 -2.63170 -0.04421 -0.64008 1.44647 -2.74055 0.57633 2.66287 -1.52415 -3.08903 -1.00249 1.09368 -1.50273 -2.71250 0.85195 2.72373 1.51396 -1.20478 0.67013 -0.53964 3.02480 -2.65900 0.00585 0.04475 2.70960 0.00011 0.00011 0.00002 0.00002 -0.00006 0.00004 -0.00005 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00005 -0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00005 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00003 0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00020 0.00001 -0.00003 -0.00027 -0.00003 0.00002 0.00020 0.00000 -0.00002 0.00007 0.00021 -0.00009 0.00005 -0.00007 0.00001 0.00004 0.00005 -0.00002 0.00001 0.00001 0.00004 0.00021 0.00007 -0.00005 0.00015 -0.00010 -0.00001 0.00010 -0.00024 0.00003 0.00001 0.00003 0.00007 0.00028 -0.00013 -0.00011 -0.00027 0.00017 0.00026 0.00008 0.00002 -0.00024 0.00011 -0.00008 -0.00004 0.00018 0.00009 -0.00017 -0.00006 -0.00006 -0.00013 0.00016 0.00013 -0.00003 0.00037 0.00038 0.00002 0.00015 -0.00130 -0.00123 -0.00091 -0.00114 -0.00107 -0.00075 0.00016 0.00030 0.00008 0.00023 -0.00260 -0.00248 -0.00264 -0.00265 -0.00253 -0.00269 -0.00260 -0.00248 -0.00264 -0.00210 -0.00219 -0.00195 -0.00242 -0.00251 -0.00227 -0.00240 -0.00249 -0.00225 0.00016 0.00035 -0.00017 0.00001 0.00015 0.00030 -0.00001 0.00015 -0.00022 0.00005 -0.00022 0.00004 0.00000 -0.00008 -0.00011 0.00004 0.00001 -0.00010 0.00001 -0.00006 -0.00004 -0.00002 -0.00004 -0.00007 -0.00036 0.00014 -0.00024 0.00004 0.00024 -0.00029 0.00013 0.00022 0.00026 -0.00004 -0.00049 0.00011 0.00010 -0.00029 0.00014 0.00001 0.00012 -0.00009 -0.00004 -0.00027 0.00004 -0.00005 0.00017 0.00017 -0.00010 0.00001 -0.00011 0.00004 0.00028 -0.00009 -0.00016 -0.00006 -0.00003 0.00006 0.00073 0.00068 0.00065 -0.00023 0.00191 0.00181 0.00159 0.00183 0.00173 0.00151 0.00065 -0.00013 0.00047 -0.00031 -0.00294 -0.00290 -0.00298 -0.00292 -0.00288 -0.00296 -0.00286 -0.00281 -0.00290 -0.00040 -0.00052 -0.00094 -0.00011 -0.00024 -0.00066 -0.00009 -0.00021 -0.00063 0.00019 0.00005 0.00058 0.00043 0.00035 0.00031 -0.00005 -0.00013 -0.00025 0.00007 -0.00002 0.00004 -0.00002 -0.00001 0.00010 -0.00005 0.00006 -0.00017 0.00002 -0.00003 0.00001 -0.00004 -0.00003 -0.00006 -0.00032 0.00035 -0.00017 -0.00001 0.00039 -0.00039 0.00012 0.00032 0.00002 -0.00001 -0.00048 0.00014 0.00017 0.00000 0.00000 -0.00011 -0.00015 0.00008 0.00021 -0.00019 0.00006 -0.00029 0.00028 0.00009 -0.00014 0.00018 -0.00002 -0.00013 0.00022 -0.00015 -0.00029 0.00010 0.00010 0.00003 0.00110 0.00107 0.00067 -0.00008 0.00061 0.00058 0.00068 0.00070 0.00066 0.00076 0.00081 0.00018 0.00055 -0.00008 -0.00554 -0.00537 -0.00562 -0.00557 -0.00541 -0.00566 -0.00546 -0.00529 -0.00554 -0.00250 -0.00272 -0.00289 -0.00253 -0.00275 -0.00292 -0.00248 -0.00270 -0.00287 0.00036 0.00039 0.00040 0.00044 2.87077 2.85322 2.86197 2.85992 2.81198 2.87732 2.86512 2.07898 2.06969 2.07841 2.86238 2.09479 2.11129 2.82768 2.07430 2.07265 2.07553 2.08616 2.08867 2.09050 2.01847 2.01856 2.03965 2.01326 2.13567 2.01892 2.01145 2.01120 2.06278 2.09167 2.05403 2.00607 1.91158 1.88014 1.98096 1.90885 1.89654 1.88471 2.02256 1.97053 2.11950 2.00983 2.07443 2.00778 2.00022 2.08673 2.08232 2.01799 1.92760 1.92954 1.93599 1.88620 1.89393 1.88921 -2.44751 0.00065 2.48762 0.01985 1.47898 -2.72961 -0.64388 2.66255 -1.54603 0.53969 -0.01527 2.57159 -2.63115 -0.04430 -0.64562 1.44110 -2.74617 0.57075 2.65747 -1.52980 -3.09449 -1.00778 1.08814 -1.50523 -2.71522 0.84906 2.72120 1.51121 -1.20770 0.66765 -0.54234 3.02193 -2.65864 0.00624 0.04515 2.71004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000026 0.007538 0.002139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.520549e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 6 7 3 4 5 4 8 9 10 11 6 12 13 7 14 15 16 17 18 19 1.519 1.5097 1.5145 1.5135 1.4882 1.5226 1.5162 1.1001 1.0952 1.0998 1.5147 1.1085 1.1172 1.4964 1.0977 1.0968 1.0983 1.104 1.1053 1.1063 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 4 2 2 4 4 8 2 2 3 3 10 2 2 2 6 6 12 1 1 5 5 7 1 1 6 6 15 3 3 3 17 17 18 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 5 5 8 9 8 9 9 10 11 10 11 11 6 12 13 12 13 13 5 14 7 14 14 15 16 15 16 16 17 18 19 18 19 19 115.6678 115.6353 116.873 115.3516 122.3426 115.698 115.2406 115.215 118.1876 119.8445 117.7146 114.9315 109.5155 107.7246 113.5008 109.3752 108.672 107.9816 115.8718 112.9138 121.4348 115.1715 118.8405 115.0327 114.6121 119.5501 119.3095 115.6297 110.4305 110.5632 110.9407 108.0658 108.5082 108.2419 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 5 5 5 5 3 3 3 4 4 4 8 8 9 9 2 2 2 4 4 4 9 9 9 2 2 2 12 12 12 13 13 13 5 5 14 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 3 3 4 4 5 5 5 5 5 5 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 8 9 10 11 6 12 13 6 12 13 10 11 10 11 17 18 19 17 18 19 17 18 19 1 7 14 1 7 14 1 7 14 15 16 15 -140.2953 -0.0242 142.4918 1.1418 84.704 -156.4281 -36.9305 152.513 -88.6191 30.8786 -0.9211 147.3311 -150.7855 -2.5333 -36.6737 82.8766 -157.0219 33.021 152.5713 -87.3272 -176.9885 -57.4382 62.6633 -86.1001 -155.4149 48.8129 156.0584 86.7436 -69.0287 38.3955 -30.9193 173.3085 -152.3496 0.335 2.564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 102.0703 AuxInfo=1/0/N:8,4,5,7,3,6,2,1/rA:19ONCCCCCCHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s1s6;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.431163 0.000000 3.569979 1.503660 0.000000 4.384675 1.495883 1.519958 0.000000 2.515332 1.486591 2.554411 2.545054 0.000000 1.465972 2.448725 3.121461 3.724964 1.515707 0.000000 1.463246 3.862032 4.490737 5.019112 2.615104 1.503297 0.000000 4.541228 2.554720 1.505059 2.631656 3.801942 4.060580 5.486655 0.000000 3.013545 2.253173 1.102338 2.259704 2.742019 3.043287 4.185297 2.188237 0.000000 5.403420 2.189189 2.279398 1.093620 3.414662 4.608980 5.959842 2.870323 3.184178 0.000000 4.528073 2.266384 2.272956 1.089154 2.775264 4.077267 5.154028 3.550952 2.589875 1.801300 0.000000 3.347082 2.092434 3.457061 3.104105 1.116612 2.165422 2.969144 4.601116 3.808680 3.747156 3.296216 0.000000 2.563054 2.196692 2.857158 2.671486 1.113229 2.166655 2.829259 4.299973 2.734766 3.659132 2.457569 1.790960 0.000000 2.152058 2.580562 3.160953 3.990115 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-0.15086 -0.07366 0.03003 -0.06220 -0.05201 -0.17180 -0.07364 -0.11310 0.28926 0.27887 0.23540 0.16187 -0.64309 0.24716 0.94246 0.39077 0.74720 -0.37111 1.66516 0.29552 0.26104 -0.25576 0.14841 0.67411 0.07818 0.57795 0.40038 -0.06228 -0.25574 0.16387 0.21217 -0.17142 0.27504 -0.12757 0.05990 -0.28051 0.14419 -0.07734 -0.30011 0.04352 0.33489 0.08881 0.72854 -0.60933 0.24963 0.65656 -0.04020 -0.48554 0.64331 0.00442 -0.06509 -0.78044 0.68443 0.49653 -0.55196 1.35671 -0.30993 1.02300 -1.56404 -0.32965 0.14518 0.27617 -0.16567 0.35395 -0.09117 0.04429 0.19785 -0.03286 -0.07608 -0.03485 0.08096 -0.01936 -0.10458 0.00032 0.00781 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 17 H 1S 2S 18 H 1S 2S 19 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13265 0.85902 0.97244 0.94777 1.01613 1.20308 1.12580 0.26812 0.40072 0.36319 1.15980 0.83032 0.87244 0.82756 0.87656 0.93220 1.10196 0.03576 0.15807 0.33623 1.17431 0.81422 0.74965 0.49944 0.88615 0.83699 0.88781 0.09938 -0.01265 0.08507 1.17427 0.81432 0.74675 0.60617 0.87332 0.89352 0.89059 0.16953 0.12321 0.20136 1.17435 0.81419 0.74065 0.63039 0.79770 0.90596 0.93446 0.06119 0.14440 0.22312 1.17441 0.81410 0.77009 0.50315 0.88455 0.85794 0.83051 0.00591 0.09247 0.08449 1.17433 0.81426 0.76427 0.60169 0.86956 0.88192 0.87152 0.09044 0.16239 0.15309 1.17422 0.81432 0.72990 0.68923 0.90658 0.91251 0.91174 0.19940 0.19415 0.20163 0.51335 0.23228 0.51587 0.25320 0.51629 0.26397 0.50865 0.26906 0.50902 0.28935 0.51409 0.23339 0.51835 0.25664 0.51908 0.26066 0.50955 0.25620 0.51313 0.26530 0.51191 0.27626 0.3446 1.1819 0.0021 1.2311 -43.6421 -49.1502 -51.0171 3.3098 -3.8557 4.1408 4.2944 -1.2137 -3.0807 3.3098 -3.8557 4.1408 29.1933 -4.8648 -9.2071 1.9822 2.9170 -8.0399 4.8154 -2.2714 -3.3726 3.5949 -1064.5410 -308.7596 -138.5136 -6.9386 -14.5268 -0.3117 -11.1186 -17.0744 -8.4721 -241.3110 -220.7533 -72.1713 7.1059 -11.9698 0.5700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,4,5,7,3,6,2,1/rA:19ONCCCCCCHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s1s6;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.275387 0.000000 3.403245 1.514513 0.000000 4.373999 1.513474 1.522577 0.000000 2.570851 1.488170 2.541836 2.540500 0.000000 1.518959 2.452513 3.250418 3.791196 1.514654 0.000000 1.509695 3.827720 4.409992 4.995709 2.626339 1.496432 0.000000 4.162502 2.582322 1.516166 2.662138 3.809247 4.166981 5.375099 0.000000 2.936169 2.220548 1.100127 2.231859 2.652972 3.196192 4.032752 2.220709 0.000000 5.332474 2.214160 2.275420 1.095241 3.431630 4.649275 5.953137 2.897757 3.162975 0.000000 4.625985 2.252297 2.255109 1.099849 2.702700 4.103753 5.079618 3.575455 2.511565 1.850616 0.000000 3.471641 2.109027 3.432101 3.009984 1.108542 2.153395 3.108524 4.659940 3.680384 3.703873 3.063723 0.000000 2.673508 2.188328 2.717285 2.685522 1.117213 2.150779 2.732934 4.162131 2.438051 3.719945 2.437892 1.800471 0.000000 2.193267 2.694983 3.615986 4.189760 2.216604 1.097663 2.242508 4.208602 3.812090 4.865605 4.717594 2.618400 3.109270 0.000000 2.209859 4.698913 5.330778 5.974642 3.571937 2.249721 1.096814 6.139384 5.003512 6.881853 6.129087 3.915970 3.806784 2.567215 0.000000 2.206038 4.212498 4.741751 5.143203 2.843787 2.248274 1.098316 5.901891 4.225223 6.159971 4.988205 3.217989 2.555039 3.175871 1.857807 0.000000 4.848563 2.709505 2.164729 2.805428 4.122642 4.555710 5.914026 1.103968 3.120330 2.662517 3.862063 4.776645 4.673313 4.393937 6.623724 6.501827 0.000000 3.738993 3.041724 2.167407 3.532914 4.030799 3.972215 5.067835 1.105293 2.566360 3.893547 4.406582 4.953884 4.445524 3.892181 5.692295 5.732854 1.788075 0.000000 4.930762 3.493231 2.172912 3.167006 4.679817 5.117259 6.218971 1.106277 2.604039 3.297592 3.925118 5.554137 4.842576 5.256455 7.022150 6.653202 1.793870 1.791938 0.000000 3.9713481 1.2182300 1.0245147 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2485 NPrTT= 12447 LenC2= 2421 LenP2D= 8866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.36D-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= 101 101 101 101 101 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -364.485598186960 -364.527073235227 -0.041475048267 -364.602247426303 -0.075174191076 -364.606127274806 -0.003879848502 -364.613057284494 -0.006930009689 -364.613106782113 -0.000049497619 -364.613112423264 -0.000005641151 -364.613113358078 -0.000000934814 -364.613253114807 -0.000139756729 -364.613253173856 -0.000000059049 -364.613253180355 -0.000000006499 -364.613253194792 -0.000000014437 -364.613253196288 -0.000000001497 -364.613253196315 -0.000000000027 -364.613253196319 -0.000000000004 -364.613253196 15 3.631400320243e+02 -1.601303489673e+03 4.978723024210e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14795963. IVT= 51024 IEndB= 51024 NGot= 939524096 MDV= 925673442 LenX= 925673442 LenY= 925662597 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. 1.35577579e-01 4.64994167e-01 8.38198879e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.007612707 -0.028512259 0.027612709 0.007793066 0.001019125 -0.000421576 -0.004020602 -0.001065839 0.003637009 -0.010152220 0.002912250 -0.002970089 -0.000690247 0.010466576 -0.011626064 -0.000220992 0.013087608 -0.006292875 0.007343421 0.002545719 -0.007909188 -0.002813098 -0.003444517 -0.005008586 0.001986173 0.005801033 0.000686980 -0.003166698 -0.002726252 -0.002182262 0.008090208 0.000497838 0.006541109 -0.001013278 -0.003581452 0.002511678 0.000668866 -0.003560027 0.001357702 0.001152358 0.002552441 -0.002937871 0.003754824 -0.001705884 -0.006609838 0.000519485 0.009141690 0.001769869 -0.000074221 0.004153308 -0.001022442 0.002847288 -0.004650907 -0.000808477 -0.004391626 -0.002930452 0.003672214 0.028512259 0.007167499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -364.620490638362 -364.620525159499 -0.000034521137 -364.620524816094 0.000000343405 -364.620397723177 0.000127092917 -364.620397783270 -0.000000060093 -364.620397794231 -0.000000010961 -364.620397825585 -0.000000031354 -364.620397827914 -0.000000002329 -364.620397827991 -0.000000000077 -364.620397828004 -0.000000000013 -364.620397828004 0.000000000000 -364.620397828 11 3.628791598042e+02 -1.599142408908e+03 4.970105949412e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14796258. IVT= 51024 IEndB= 51024 NGot= 939524096 MDV= 925673442 LenX= 925673442 LenY= 925662597 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770337 -13.996445 -9.954422 -9.949917 -9.930599 -9.925161 -9.918303 -9.879688 -0.957715 -0.875473 -0.701573 -0.644080 -0.606205 -0.557780 -0.534096 -0.509949 -0.458836 -0.432272 -0.422435 -0.396433 -0.378288 -0.359513 -0.348365 -0.338015 -0.321580 -0.312038 -0.285251 -0.268531 -0.260813 -0.211488 -0.185412 0.029225 0.036514 0.073672 0.084220 0.092283 0.100319 0.109236 0.118567 0.129718 0.134253 0.155599 0.167023 0.173187 0.174956 0.185536 0.207408 0.209851 0.220569 0.243194 0.262367 0.272985 0.279828 0.289598 0.303738 0.315604 0.320726 0.339123 0.348899 0.362416 0.379988 0.395546 0.406937 0.420333 0.445015 0.454187 0.460449 0.484422 0.518118 0.598347 0.670866 0.730893 0.741532 0.823311 0.843118 0.858272 0.867430 0.904547 0.914947 0.946556 0.969073 1.011087 1.064894 1.071465 1.089406 1.112059 1.150471 1.174622 1.187797 1.223706 1.298756 1.357432 1.477704 1.609036 22.387434 22.462146 22.563067 22.598132 22.620691 22.652339 31.514495 41.472996 29.118818 22.048422 15.957620 15.957656 15.957580 15.958188 15.957146 15.956719 2.302276 1.726223 1.584828 1.495648 1.862171 1.592598 1.380985 1.324354 1.106706 1.359681 1.197425 1.346451 1.133792 1.005959 1.244945 1.281219 1.643678 1.175933 1.605443 1.612735 1.586644 2.277159 1.680577 2.033936 1.995319 1.647553 1.482541 1.323070 1.238807 1.264549 1.217865 1.199078 1.202378 1.147138 1.443671 1.009556 1.240581 0.948542 1.240056 0.964031 1.076306 1.407090 1.565960 1.294582 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 17 H 1S 2S 18 H 1S 2S 19 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13276 0.85895 0.97863 0.96281 1.02860 1.04831 1.22336 0.30671 0.34291 0.41966 1.15984 0.83030 0.87221 0.84514 0.86486 0.93602 1.09589 0.03075 0.15960 0.33002 1.17435 0.81422 0.75086 0.50484 0.88402 0.83847 0.87554 0.10175 -0.01948 0.09066 1.17430 0.81431 0.74664 0.60782 0.86932 0.89121 0.88203 0.17349 0.12233 0.19750 1.17435 0.81419 0.74110 0.63164 0.80406 0.91139 0.92148 0.05111 0.16359 0.20882 1.17446 0.81408 0.76926 0.50524 0.88721 0.76594 0.90179 0.02177 0.06067 0.11539 1.17439 0.81427 0.76319 0.60522 0.85644 0.80664 0.93494 0.09746 0.13141 0.17899 1.17424 0.81434 0.72870 0.69923 0.90486 0.90234 0.91063 0.20477 0.18313 0.20112 0.51462 0.24176 0.51420 0.25112 0.51269 0.27670 0.51041 0.26363 0.50935 0.30838 0.51395 0.23533 0.51356 0.26356 0.51358 0.27282 0.50846 0.26708 0.50881 0.26086 0.50838 0.28538 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C H H H H H H H H H H H -0.302693 -0.124629 -0.015219 -0.478966 -0.421733 -0.015820 -0.362957 -0.723354 0.243620 0.234679 0.210611 0.225957 0.182275 0.250717 0.222879 0.213604 0.224456 0.230335 0.206237 0.00000 2.80042694e-01 7.28354249e-01 2.53212662e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7118 1.8513 0.6436 2.0852 -42.6017 -50.7593 -49.3486 3.4902 -2.4028 2.7763 4.9682 -3.1894 -1.7787 3.4902 -2.4028 2.7763 33.1435 0.6420 -1.2775 -0.0947 1.9648 -3.7774 10.7266 -2.0171 -0.3935 1.9627 -1027.1332 -338.2340 -124.3454 -4.5512 9.6863 12.3901 -7.9165 1.4945 -4.4194 -245.8620 -203.9886 -76.3989 1.9412 -4.1848 3.5566 0 -364.6203978 4.847E-9 5.33E-5 3.6937131,-2.3712776,-1.3224355,2.5948484,-1.7864029,2.0640928 C01 [X(C6H11N1O1)] 0.2800427 0.7283542 0.2532127 @ -0.000077898 -0.000168383 0.000071140 0.000087091 0.000034903 -0.000051120 -0.000073074 -0.000124774 0.000032226 -0.000024775 0.000120608 -0.000017013 -0.000077220 -0.000056497 -0.000035320 0.000059442 0.000098491 0.000007830 0.000113372 0.000099823 -0.000099211 0.000029442 0.000015777 -0.000023988 0.000003199 0.000043663 0.000031188 0.000003894 -0.000012815 0.000020413 0.000016438 -0.000050929 -0.000001319 0.000003523 0.000015143 0.000022415 0.000004428 -0.000018385 0.000014737 -0.000041835 -0.000017440 0.000003523 -0.000012819 0.000010802 0.000027945 -0.000024817 -0.000031538 -0.000002155 -0.000011600 -0.000000952 0.000019060 -0.000011548 0.000031368 -0.000013854 0.000034757 0.000011134 -0.000006497 102.0703 AuxInfo=1/0/N:8,4,5,7,3,6,2,1/rA:19ONCCCCCCHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s1s6;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000242515 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:8,4,5,7,3,6,2,1/rA:19ONCCCCCCHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s1s6;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8204.inp" -scrdir="/scratch/" chk=000242515-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 000242515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 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 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| 0.000188 0.000061 0.019380 0.007684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.388315e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 374.6322453183 102 236 102 31 31 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,4,5,7,3,6,2,1/rA:19ONCCCCCCHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s1s6;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.275387 0.000000 3.403245 1.514513 0.000000 4.373999 1.513474 1.522577 0.000000 2.570851 1.488171 2.541835 2.540500 0.000000 1.518959 2.452513 3.250417 3.791195 1.514654 0.000000 1.509696 3.827721 4.409992 4.995710 2.626340 1.496432 0.000000 4.162501 2.582322 1.516166 2.662138 3.809247 4.166980 5.375099 0.000000 2.936169 2.220548 1.100127 2.231860 2.652972 3.196192 4.032752 2.220710 0.000000 5.332474 2.214160 2.275421 1.095241 3.431630 4.649275 5.953138 2.897758 3.162976 0.000000 4.625985 2.252297 2.255109 1.099849 2.702700 4.103752 5.079618 3.575454 2.511565 1.850616 0.000000 3.471641 2.109026 3.432100 3.009984 1.108542 2.153395 3.108524 4.659939 3.680384 3.703873 3.063723 0.000000 2.673508 2.188329 2.717285 2.685522 1.117213 2.150779 2.732934 4.162131 2.438051 3.719946 2.437892 1.800471 0.000000 2.193266 2.694983 3.615986 4.189759 2.216603 1.097663 2.242508 4.208602 3.812090 4.865605 4.717594 2.618399 3.109270 0.000000 2.209860 4.698914 5.330777 5.974642 3.571937 2.249721 1.096813 6.139383 5.003513 6.881854 6.129087 3.915970 3.806784 2.567214 0.000000 2.206039 4.212499 4.741751 5.143204 2.843788 2.248274 1.098316 5.901891 4.225223 6.159971 4.988205 3.217990 2.555039 3.175871 1.857807 0.000000 4.848562 2.709504 2.164730 2.805428 4.122642 4.555710 5.914027 1.103968 3.120330 2.662517 3.862062 4.776644 4.673313 4.393936 6.623724 6.501827 0.000000 3.738992 3.041724 2.167407 3.532914 4.030799 3.972215 5.067836 1.105293 2.566360 3.893548 4.406582 4.953884 4.445525 3.892181 5.692295 5.732855 1.788076 0.000000 4.930763 3.493231 2.172912 3.167007 4.679817 5.117259 6.218971 1.106278 2.604039 3.297592 3.925118 5.554137 4.842577 5.256455 7.022150 6.653202 1.793871 1.791938 0.000000 C6H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,4,5,7,3,6,2,1/rA:19ONCCCCCCHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s1s6;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 3.9713480 1.2182300 1.0245147 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= 2485 NPrTT= 12447 LenC2= 2421 LenP2D= 8866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.36D-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= 101 101 101 101 101 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -364.497131195545 -364.534070282076 -0.036939086531 -364.603218316311 -0.069148034236 -364.480818848524 0.122399467787 -364.606655192344 -0.125836343820 -364.620381809918 -0.013726617573 -364.620396154163 -0.000014344245 -364.620397851455 -0.000001697292 -364.620382919446 0.000014932009 -364.620382955606 -0.000000036159 -364.620382980526 -0.000000024920 -364.620382996586 -0.000000016060 -364.620382999906 -0.000000003320 -364.620382999965 -0.000000000060 -364.620382999979 -0.000000000013 -364.620382999981 -0.000000000002 -364.620383000 16 3.628791899610e+02 -1.599142400386e+03 4.970105821063e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14796430. IVT= 51196 IEndB= 51196 NGot= 939524096 MDV= 925673270 LenX= 925673270 LenY= 925662425 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14793662. 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.67D-15 1.67D-09 XBig12= 7.37D+01 2.44D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.67D-15 1.67D-09 XBig12= 1.58D+01 5.64D-01. 57 vectors produced by pass 2 Test12= 3.67D-15 1.67D-09 XBig12= 6.84D-02 4.29D-02. 57 vectors produced by pass 3 Test12= 3.67D-15 1.67D-09 XBig12= 1.08D-05 3.35D-04. 26 vectors produced by pass 4 Test12= 3.67D-15 1.67D-09 XBig12= 9.23D-10 3.22D-06. 3 vectors produced by pass 5 Test12= 3.67D-15 1.67D-09 XBig12= 3.04D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 257 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.209 -0.272 70.480 -1.199 0.309 58.441 123.518 -0.684 118.444 -1.576 -7.180 102.082 (Enter /mnt/data/applications/G09/g09/l716.exe) PT391.500S 2018-01-17T04:54:42.000+01:00 -18.77034 -13.99644 -9.95442 -9.94992 -9.93060 -9.92516 -9.91830 -9.87969 -0.95772 -0.87547 -0.70157 -0.64408 -0.60621 -0.55778 -0.53410 -0.50995 -0.45884 -0.43227 -0.42243 -0.39643 -0.37829 -0.35951 -0.34836 -0.33801 -0.32158 -0.31204 -0.28525 -0.26853 -0.26081 -0.21149 -0.18541 0.02923 0.03651 0.07367 0.08422 0.09227 0.10032 0.10923 0.11857 0.12972 0.13424 0.15560 0.16702 0.17319 0.17495 0.18553 0.20740 0.20985 0.22057 0.24319 0.26237 0.27298 0.27982 0.28960 0.30373 0.31560 0.32072 0.33912 0.34890 0.36242 0.37997 0.39555 0.40693 0.42034 0.44501 0.45417 0.46045 0.48441 0.51812 0.59835 0.67086 0.73089 0.74155 0.82332 0.84312 0.85827 0.86743 0.90455 0.91495 0.94656 0.96907 1.01109 1.06490 1.07146 1.08941 1.11206 1.15047 1.17462 1.18780 1.22370 1.29877 1.35743 1.47772 1.60904 22.38743 22.46214 22.56307 22.59813 22.62069 22.65234 31.51450 41.47300 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C H H H H H H H H H H H -0.302685 -0.124575 -0.015111 -0.479078 -0.421812 -0.015861 -0.362938 -0.723387 0.243612 0.234688 0.210626 0.225977 0.182300 0.250738 0.222870 0.213607 0.224454 0.230335 0.206238 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.302685 -0.124575 0.228501 -0.033764 -0.013534 0.234877 0.073540 -0.062360 0.00000 2.61129565e-01 -7.51738949e-01 -1.99375272e-01 8.72090470e+01 -2.72416918e-01 7.04803939e+01 -1.19875005e+00 3.09192450e-01 5.84409590e+01 -19.7844 -13.7582 -3.1456 0.0001 0.0004 0.0008 63.4659 70.3910 127.3466 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 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|A|A|A|A|A|A|A|A|A 63.3305 70.3371 127.3359 188.4581 256.1309 282.3356 364.6325 384.7998 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