Gaussian 09 GINC-KIMIK2034 CBGUSER 000246338 EM64L-G09RevD.01 30-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 114.081 0 1 AuxInfo=1/0/N:8,9,5,6,3,4,7,2,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,9.1/rA:20O1NCCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5;s6;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24183.inp" -scrdir="/scratch/" chk=000246338.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 000246338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 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 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 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 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 7 3 4 7 5 10 11 6 12 13 8 14 9 15 16 17 18 19 20 1.2208 1.4814 1.4843 1.3979 1.5072 1.1151 1.1184 1.5052 1.1246 1.1127 1.3305 1.0921 1.3306 1.0923 1.1001 1.0816 1.0805 1.0811 1.0804 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 3 3 4 2 2 2 5 5 10 2 2 2 6 6 12 3 3 8 4 4 9 1 1 2 5 5 17 6 6 19 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 8 14 14 9 15 15 2 16 16 17 18 18 19 20 20 117.7203 121.3603 120.7219 112.1224 109.3669 109.1866 110.9404 109.344 105.6638 111.2476 108.356 109.569 108.8567 112.0368 106.5986 122.7047 115.3197 121.9713 123.0474 114.7875 122.1474 120.5878 124.0206 115.3894 123.0013 124.2567 112.7419 123.0508 124.1691 112.7781 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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 4 4 2 2 10 10 11 11 2 2 12 12 13 13 3 3 14 14 4 4 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 5 10 11 5 10 11 6 12 13 6 12 13 1 16 1 16 8 14 8 14 8 14 9 15 9 15 9 15 17 18 17 18 19 20 19 20 94.3531 -142.1542 -26.9824 -80.574 42.9187 158.0905 71.8524 -168.5187 -52.5821 -113.1865 6.4423 122.379 176.734 -3.7762 1.9583 -178.552 161.9867 -18.7513 39.3816 -141.3563 -76.7683 102.4937 -142.7084 38.7948 97.9609 -80.5358 -19.6781 161.8251 179.0497 -0.8338 -0.1639 179.9526 -178.0001 1.4509 0.388 179.839 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 95 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2806 LenP2D= 10097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.01D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00213 0.00558 0.00660 0.00880 0.01660 0.01680 0.01736 0.02982 0.03008 0.03017 0.03102 0.04936 0.05188 0.06424 0.06506 0.07672 0.10061 0.10230 0.12688 0.13505 0.13705 0.15952 0.15999 0.16001 0.16005 0.16044 0.16302 0.21647 0.21976 0.22122 0.22169 0.24834 0.24872 0.26387 0.31126 0.31686 0.31918 0.32132 0.32300 0.32591 0.33991 0.34180 0.34414 0.34569 0.34982 0.35829 0.35926 0.36003 0.36852 0.47298 0.59476 0.60601 0.87830 RFO step: Lambda=-1.09974508D-07. 1 2 3 0.00270906 0.00000447 0.00000000 0.00000252 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.38848 2.80229 2.80458 2.61770 2.87127 2.08956 2.09303 2.86504 2.09155 2.09262 2.56135 2.07855 2.56364 2.07822 2.10492 2.07000 2.07428 2.07016 2.07462 2.07936 2.10883 2.09281 1.97102 1.90865 1.87204 1.91739 1.92336 1.86811 1.95688 1.84305 1.91939 1.92833 1.92424 1.88932 2.16953 2.02520 2.08845 2.17336 2.01309 2.09669 2.18363 2.14174 1.95778 2.12343 2.12393 2.03582 2.12351 2.12218 2.03734 1.52249 -2.61997 -0.59991 -1.54805 0.59267 2.61273 1.18513 -2.99706 -0.96238 -2.02685 0.07415 2.10883 3.09990 -0.05095 0.02990 -3.12095 2.22696 -0.91709 0.09112 -3.05292 -1.96306 1.17608 -2.12365 1.02769 2.10880 -1.02304 0.02113 -3.11072 3.13061 -0.00779 -0.00845 3.13633 -3.11509 0.00731 0.01632 3.13872 0.00009 0.00004 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00006 0.00004 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00005 0.00000 -0.00003 -0.00001 -0.00002 0.00005 -0.00006 0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00021 0.00012 -0.00014 -0.00019 -0.00006 -0.00004 -0.00001 0.00002 0.00000 0.00004 0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00005 -0.00002 0.00005 -0.00008 0.00000 -0.00021 0.00010 0.00002 -0.00003 0.00007 0.00006 0.00020 -0.00010 0.00010 -0.00007 -0.00012 -0.00002 0.00015 -0.00011 -0.00004 -0.00001 0.00012 -0.00011 -0.00010 -0.00013 0.00023 -0.00024 -0.00015 0.00038 -0.00021 -0.00018 0.00039 0.00126 0.00116 0.00130 0.00181 0.00171 0.00185 -0.00089 -0.00093 -0.00095 -0.00144 -0.00148 -0.00150 -0.00042 -0.00015 0.00013 0.00040 -0.00076 -0.00073 -0.00073 -0.00070 -0.00083 -0.00081 -0.00127 -0.00088 -0.00123 -0.00084 -0.00108 -0.00069 0.00000 0.00009 -0.00003 0.00006 0.00046 0.00039 0.00005 -0.00002 0.00003 0.00009 0.00011 0.00007 -0.00004 0.00012 -0.00009 -0.00023 0.00016 0.00000 -0.00003 0.00000 0.00005 -0.00006 -0.00014 0.00000 -0.00007 0.00000 -0.00005 0.00020 -0.00030 0.00006 0.00018 -0.00004 -0.00045 0.00032 -0.00005 0.00002 0.00005 0.00001 0.00006 0.00008 0.00010 -0.00032 -0.00006 -0.00004 0.00010 -0.00009 0.00002 0.00007 0.00012 -0.00016 0.00004 -0.00001 0.00004 -0.00004 0.00000 0.00008 -0.00007 0.00080 0.00131 0.00107 0.00153 0.00203 0.00179 -0.00242 -0.00229 -0.00263 -0.00316 -0.00303 -0.00337 -0.00020 -0.00067 0.00053 0.00006 -0.00001 0.00011 -0.00032 -0.00020 -0.00050 -0.00038 0.00015 0.00000 0.00005 -0.00010 0.00034 0.00019 0.00031 -0.00001 0.00019 -0.00013 -0.00029 0.00021 -0.00013 0.00037 0.00024 0.00021 -0.00003 -0.00012 -0.00011 0.00008 -0.00010 -0.00021 0.00016 0.00004 0.00000 0.00002 0.00007 -0.00003 -0.00016 -0.00004 -0.00009 -0.00004 -0.00007 0.00025 -0.00038 0.00006 -0.00003 0.00006 -0.00043 0.00030 0.00001 0.00008 0.00025 -0.00009 0.00017 0.00001 -0.00002 -0.00034 0.00009 -0.00015 0.00006 -0.00010 0.00014 -0.00004 0.00002 -0.00029 0.00027 -0.00024 -0.00010 0.00035 -0.00021 -0.00010 0.00032 0.00206 0.00246 0.00236 0.00334 0.00374 0.00364 -0.00331 -0.00322 -0.00358 -0.00460 -0.00450 -0.00487 -0.00062 -0.00082 0.00066 0.00046 -0.00077 -0.00063 -0.00105 -0.00090 -0.00134 -0.00119 -0.00112 -0.00088 -0.00117 -0.00093 -0.00074 -0.00050 0.00031 0.00008 0.00016 -0.00007 0.00017 0.00060 -0.00008 0.00035 2.38872 2.80250 2.80455 2.61759 2.87116 2.08964 2.09293 2.86483 2.09171 2.09266 2.56135 2.07856 2.56372 2.07819 2.10476 2.06996 2.07419 2.07012 2.07455 2.07960 2.10844 2.09287 1.97098 1.90871 1.87161 1.91768 1.92338 1.86819 1.95713 1.84296 1.91956 1.92834 1.92422 1.88898 2.16962 2.02505 2.08851 2.17326 2.01323 2.09665 2.18365 2.14145 1.95805 2.12319 2.12383 2.03616 2.12330 2.12208 2.03766 1.52455 -2.61751 -0.59755 -1.54471 0.59641 2.61637 1.18182 -3.00028 -0.96597 -2.03144 0.06965 2.10396 3.09928 -0.05178 0.03056 -3.12049 2.22619 -0.91771 0.09007 -3.05382 -1.96440 1.17489 -2.12477 1.02681 2.10763 -1.02397 0.02039 -3.11122 3.13092 -0.00771 -0.00829 3.13626 -3.11492 0.00791 0.01624 3.13907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000022 0.007295 0.002709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.660167e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 7 3 4 7 5 10 11 6 12 13 8 14 9 15 16 17 18 19 20 1.2639 1.4829 1.4841 1.3852 1.5194 1.1057 1.1076 1.5161 1.1068 1.1074 1.3554 1.0999 1.3566 1.0997 1.1139 1.0954 1.0977 1.0955 1.0978 -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 = -0.0001|-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 = -0.0001|-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 3 3 4 2 2 2 5 5 10 2 2 2 6 6 12 3 3 8 4 4 9 1 1 2 5 5 17 6 6 19 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 8 14 14 9 15 15 2 16 16 17 18 18 19 20 20 119.1385 120.8269 119.9095 112.9309 109.3575 107.2599 109.8583 110.2006 107.0348 112.1209 105.5991 109.9731 110.4854 110.2508 108.2503 124.3049 116.0353 119.6596 124.5246 115.3415 120.1316 125.1127 122.7126 112.1725 121.6637 121.6924 116.6437 121.6682 121.5921 116.7311 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 4 4 2 2 10 10 11 11 2 2 12 12 13 13 3 3 14 14 4 4 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 5 10 11 5 10 11 6 12 13 6 12 13 1 16 1 16 8 14 8 14 8 14 9 15 9 15 9 15 17 18 17 18 19 20 19 87.2325 -150.1132 -34.3723 -88.6967 33.9576 149.6985 67.9029 -171.7188 -55.1405 -116.1298 4.2485 120.8268 177.611 -2.9193 1.713 -178.8173 127.5953 -52.5452 5.2209 -174.9196 -112.475 67.3846 -121.676 58.8824 120.8255 -58.616 1.2106 -178.2309 179.3705 -0.4466 -0.4843 179.6987 -178.4816 0.419 0.9348 -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 0 114.081 AuxInfo=1/0/N:8,9,5,6,3,4,7,2,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,9.1/rA:20O1NCCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5;s6;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.276225 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0.22658 0.31854 -0.14748 0.03438 -0.05877 -0.27627 -0.19783 0.19485 -0.94678 0.29962 0.27504 -0.15079 -0.19957 -1.13661 0.14946 0.11981 -0.07240 0.62068 1.98747 2.39848 -0.03318 -1.54456 -0.30936 1.27954 0.34852 -0.02256 -0.06268 0.00393 -0.03951 -0.03407 0.07046 0.02900 -0.00282 0.01190 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S 1.13245 0.85927 0.97045 0.84095 1.09573 1.24522 1.06728 0.28934 0.38168 0.35550 1.15925 0.83112 0.82640 0.66553 1.00422 0.95795 1.10461 0.19114 0.04740 0.32657 1.17429 0.81425 0.73332 0.66130 0.83661 0.90624 0.90603 0.07488 0.19856 0.13525 1.17430 0.81424 0.73340 0.67008 0.85240 0.91792 0.87677 0.11685 0.17636 0.12210 1.17448 0.81416 0.76693 0.41644 0.91556 0.76432 0.90848 -0.02922 0.21829 0.08391 1.17448 0.81416 0.76578 0.42264 0.79402 0.90035 0.89333 0.13325 0.01690 0.09952 1.17450 0.81429 0.79770 0.36401 0.88198 0.85179 0.80186 0.12266 0.10024 0.16300 1.17439 0.81430 0.75387 0.57308 0.93937 0.77031 0.93236 0.13344 0.25833 0.22822 1.17440 0.81428 0.75495 0.57302 0.82444 0.90743 0.90807 0.25890 0.14294 0.23378 0.50807 0.25937 0.50395 0.25032 0.49466 0.23572 0.51066 0.26771 0.51511 0.24406 0.51518 0.24066 0.51567 0.29771 0.51837 0.25549 0.51952 0.25893 0.51906 0.25744 0.51962 0.25583 2.0250 -3.1968 0.9132 3.8928 -54.2206 -63.7430 -50.9046 6.1723 0.0768 2.6302 2.0688 -7.4536 5.3848 6.1723 0.0768 2.6302 7.0272 -17.1772 -1.1764 3.8090 -8.5971 4.2895 -0.7704 2.7914 5.2623 -2.4836 -1220.4686 -788.8167 -139.2165 -59.6767 -50.7274 26.1309 23.1735 -29.6040 2.5662 -335.7873 -215.7183 -137.9201 -11.1905 -9.1713 -14.2890 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,9,5,6,3,4,7,2,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,9.1/rA:20O1NCCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5;s6;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.351698 0.000000 3.683828 1.482906 0.000000 2.863617 1.484119 2.558293 0.000000 4.445718 2.502668 1.519408 3.360006 0.000000 3.898438 2.489137 3.161306 1.516113 4.249358 0.000000 1.263928 1.385230 2.494628 2.484288 3.324491 3.526897 0.000000 5.289787 3.629096 2.543051 4.666750 1.355410 5.546365 4.140200 0.000000 5.208300 3.583423 3.883361 2.543705 4.756596 1.356622 4.775520 6.050365 0.000000 3.892465 2.123369 1.105748 3.424802 2.161646 3.880496 2.644724 2.661938 4.681255 0.000000 4.411162 2.097713 1.107586 2.637771 2.167387 2.722528 3.326211 3.214063 3.140057 1.779604 0.000000 2.327820 2.076304 3.437418 1.106802 4.174710 2.167517 2.477548 5.413622 3.263931 4.181217 3.681851 0.000000 3.636792 2.133451 2.810539 1.107366 3.126615 2.164968 3.213099 4.460521 2.669544 3.853207 2.833547 1.794138 0.000000 4.672615 2.802940 2.232825 3.199688 1.099919 4.191813 3.735750 2.126601 4.540063 3.124082 2.636983 3.976797 2.619821 0.000000 3.809497 2.818906 3.569594 2.221559 4.878547 1.099747 3.550790 6.089312 2.132543 4.019471 3.197954 2.574139 3.122318 5.008943 0.000000 2.088042 2.079474 2.577552 3.442764 3.281908 4.387290 1.113877 3.750868 5.579797 2.307609 3.551317 3.576494 4.079447 3.950154 4.352502 0.000000 6.069322 4.522886 3.542709 5.422525 2.143777 6.382120 5.005792 1.095397 6.790424 3.754732 4.146211 6.126533 5.039935 2.474835 7.018051 4.646610 0.000000 5.485327 3.964961 2.806854 5.199448 2.145982 5.962235 4.286255 1.097662 6.552782 2.466462 3.494407 5.928587 5.192402 3.115071 6.336232 3.649920 1.866318 0.000000 6.027053 4.485548 4.700690 3.542284 5.671075 2.144986 5.620598 6.913076 1.095482 5.365738 3.843267 4.180453 3.762216 5.532554 2.483927 6.382407 7.686146 7.330310 0.000000 5.656412 3.898149 4.052691 2.808633 4.584099 2.146191 5.177131 5.870902 1.097842 4.992660 3.327983 3.578508 2.473604 4.149149 3.118871 5.969740 6.464795 6.521462 1.867422 0.000000 1.7292950 1.1354994 0.7395336 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2809 LenP2D= 10109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.88D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -402.506912330367 -402.441999580546 0.064912749822 -402.647101584335 -0.205102003789 -402.655843911967 -0.008742327632 -402.714214709584 -0.058370797617 -402.719774308102 -0.005559598518 -402.720220261690 -0.000445953588 -402.720281170212 -0.000060908523 -402.720285444279 -0.000004274067 -402.720314037884 -0.000028593604 -402.720314097223 -0.000000059340 -402.720314079607 0.000000017617 -402.720314112836 -0.000000033230 -402.720314116298 -0.000000003462 -402.720314116508 -0.000000000210 -402.720314116524 -0.000000000016 -402.720314116523 0.000000000001 -402.720314117 17 4.010632485546e+02 -1.786436757338e+03 5.584778083185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21047872. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.96687304e-01 -1.25770112e+00 3.59297292e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.042715565 0.046067114 -0.022605584 0.008759256 -0.003489136 0.005413045 -0.009548148 -0.000460468 0.008109254 -0.000596771 0.014184187 -0.007639952 -0.015044472 0.003338817 -0.002332867 0.009792715 0.015239796 0.000670965 0.021883100 -0.045229247 0.009679227 0.024811558 -0.004233929 -0.000620058 -0.011237420 -0.022929160 0.000456909 -0.000291568 -0.001604713 -0.004708193 -0.001708457 0.007376556 -0.001371768 0.009214955 -0.002974753 0.006743675 -0.002079688 -0.000165713 0.003262546 0.000928098 0.000401566 -0.004648316 -0.002770054 0.000828050 0.003694787 0.007972083 -0.001325573 0.005236661 0.005853354 0.000909141 -0.009532980 -0.002446184 -0.002107571 0.013098193 -0.006956757 -0.002765818 0.009094845 0.006179965 -0.001059145 -0.012000388 0.046067114 0.013212800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -402.731272009082 -402.731439300571 -0.000167291489 -402.731426063808 0.000013236763 -402.731440508507 -0.000014444699 -402.731571905040 -0.000131396533 -402.731571737647 0.000000167393 -402.731572060167 -0.000000322520 -402.731572075327 -0.000000015160 -402.731572083479 -0.000000008153 -402.731572084341 -0.000000000862 -402.731572084381 -0.000000000039 -402.731572084388 -0.000000000007 -402.731572084 12 4.006938200099e+02 -1.781873167566e+03 5.563618452041e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21047914. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.735397 -14.038856 -9.990584 -9.951376 -9.941904 -9.921969 -9.919262 -9.909357 -9.907695 -0.944355 -0.863010 -0.732575 -0.714716 -0.648553 -0.632984 -0.535427 -0.525949 -0.500000 -0.475298 -0.431961 -0.423065 -0.412812 -0.411189 -0.389212 -0.352915 -0.346266 -0.344221 -0.339172 -0.322917 -0.317082 -0.252658 -0.242271 -0.211157 -0.203372 -0.046818 -0.038857 -0.023063 0.085229 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1.500212 1.948103 1.134741 1.153356 1.381112 1.260425 1.251093 1.252259 1.202549 1.402139 1.356509 1.280830 1.354129 1.254043 1.172983 0.991289 0.815060 1.306183 1.397747 1.412636 1.386623 1.334674 1.579711 1.306159 1.596311 1.374032 1.774918 1.664312 1.652746 2.235396 2.105873 1.557364 1.841282 1.793111 1.542657 1.854192 1.984559 2.407282 2.903703 2.120790 2.606467 2.687188 2.509234 2.354616 2.185128 2.648472 2.657547 2.672230 2.783720 2.866929 2.853397 2.894506 2.723949 2.901708 2.881148 2.803095 2.666662 2.603463 2.648324 2.746662 2.682981 2.656326 2.638177 2.747790 3.057375 3.475828 2.857284 5.034806 57.401251 57.396370 57.394110 57.393804 57.401402 57.393422 57.393854 80.074900 105.847118 4.006938200099D+02 PT693.200S 2018-01-30T01:25:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C H H H H H H H H H H H -0.237862 -0.114185 -0.440737 -0.454409 -0.033331 -0.014422 -0.072047 -0.577676 -0.592218 0.232559 0.245731 0.269622 0.221626 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S 1.13254 0.85920 0.97426 0.86008 1.10956 1.17738 1.08459 0.33497 0.35508 0.38096 1.15926 0.83110 0.83041 0.65292 1.00314 0.96331 1.09835 0.18670 0.03715 0.31536 1.17429 0.81423 0.73419 0.67152 0.85316 0.89493 0.90211 0.09208 0.18617 0.12835 1.17428 0.81422 0.73422 0.67351 0.83905 0.94462 0.87004 0.09993 0.18501 0.12074 1.17451 0.81421 0.76617 0.41912 0.91369 0.75521 0.89937 -0.03663 0.21833 0.08145 1.17451 0.81418 0.76461 0.43877 0.79988 0.91237 0.85476 0.13881 -0.01781 0.13765 1.17455 0.81433 0.79693 0.36040 0.87100 0.84027 0.79904 0.13277 0.08734 0.16997 1.17447 0.81431 0.75658 0.58447 0.93183 0.75733 0.91678 0.11947 0.27331 0.23684 1.17447 0.81431 0.75653 0.58818 0.82734 0.91630 0.86183 0.26880 0.11671 0.24640 0.51205 0.26567 0.50825 0.24903 0.50170 0.22948 0.51335 0.27220 0.51453 0.26117 0.51309 0.24792 0.51169 0.32020 0.51217 0.26469 0.51223 0.27069 0.51214 0.26572 0.51214 0.27089 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C H H H H H H H H H H H -0.268631 -0.077703 -0.451029 -0.455624 -0.005424 -0.017722 -0.046612 -0.565374 -0.570862 0.222280 0.242715 0.268819 0.214442 0.224292 0.238993 0.168111 0.223140 0.217077 0.222142 0.216970 0.00000 6.89560433e-01 -1.50776486e+00 2.95138214e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7527 -3.8324 0.7502 4.2804 -52.5484 -66.1860 -51.5618 5.9380 -0.2332 3.3533 4.2170 -9.4206 5.2036 5.9380 -0.2332 3.3533 4.2942 -29.3375 -3.1818 0.8808 -0.3915 5.7085 0.3606 3.4819 1.0126 5.6466 -1157.2164 -845.4151 -142.0099 -45.7626 -58.4653 20.1422 0.2886 -26.0534 -10.5451 -338.3295 -212.2489 -143.2592 -5.2614 -13.6481 -18.0469 0 -402.7315721 7.15E-9 4.184E-5 3.1352351,-7.0039991,3.868764,4.4147244,-0.1733874,2.4931245 C01 [X(C7H11N1O1)] 0.6895604 -1.5077649 0.2951382 @ -0.000052032 0.000079611 -0.000015100 -0.000077192 -0.000021251 0.000018697 0.000100280 -0.000016112 -0.000014503 -0.000036683 -0.000118642 0.000073656 0.000015141 0.000010749 0.000008607 0.000031760 0.000082774 0.000010817 0.000152522 -0.000080725 0.000021000 0.000006305 0.000000758 0.000037182 0.000001390 -0.000051096 -0.000039541 -0.000013189 0.000011333 0.000028457 -0.000008359 0.000014149 -0.000020371 -0.000015408 0.000038513 -0.000016264 -0.000016516 0.000041114 -0.000035009 -0.000014458 -0.000003317 0.000001933 0.000003685 -0.000012470 -0.000012389 -0.000047514 0.000008997 -0.000026849 -0.000015245 -0.000002861 -0.000015067 -0.000016189 -0.000006610 -0.000034735 0.000005134 0.000012191 0.000009852 -0.000003432 0.000012897 0.000019627 114.081 AuxInfo=1/0/N:8,9,5,6,3,4,7,2,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,9.1/rA:20O1NCCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5;s6;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000246338 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:8,9,5,6,3,4,7,2,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,9.1/rA:20O1NCCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5;s6;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24737.inp" -scrdir="/scratch/" chk=000246338-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 000246338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 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 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 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 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| 0.000265 0.000070 0.027035 0.010723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.878604e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 422.0859432496 112 260 112 34 34 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,9,5,6,3,4,7,2,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,9.1/rA:20O1NCCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5;s6;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.351697 0.000000 3.683827 1.482905 0.000000 2.863616 1.484119 2.558293 0.000000 4.445717 2.502668 1.519409 3.360006 0.000000 3.898438 2.489138 3.161306 1.516113 4.249358 0.000000 1.263927 1.385229 2.494627 2.484288 3.324491 3.526897 0.000000 5.289787 3.629096 2.543052 4.666751 1.355411 5.546366 4.140200 0.000000 5.208300 3.583423 3.883360 2.543705 4.756595 1.356621 4.775520 6.050365 0.000000 3.892464 2.123368 1.105748 3.424802 2.161646 3.880497 2.644724 2.661939 4.681254 0.000000 4.411162 2.097714 1.107586 2.637772 2.167388 2.722529 3.326211 3.214064 3.140057 1.779604 0.000000 2.327820 2.076304 3.437417 1.106801 4.174710 2.167516 2.477547 5.413622 3.263930 4.181217 3.681851 0.000000 3.636791 2.133451 2.810539 1.107366 3.126615 2.164968 3.213098 4.460522 2.669543 3.853206 2.833547 1.794137 0.000000 4.672614 2.802940 2.232826 3.199689 1.099919 4.191813 3.735751 2.126602 4.540062 3.124082 2.636983 3.976797 2.619822 0.000000 3.809497 2.818906 3.569594 2.221560 4.878547 1.099747 3.550790 6.089313 2.132543 4.019471 3.197954 2.574139 3.122318 5.008944 0.000000 2.088042 2.079473 2.577551 3.442764 3.281907 4.387290 1.113877 3.750868 5.579796 2.307608 3.551317 3.576494 4.079446 3.950154 4.352503 0.000000 6.069321 4.522886 3.542709 5.422525 2.143777 6.382120 5.005792 1.095397 6.790423 3.754732 4.146212 6.126533 5.039935 2.474835 7.018052 4.646610 0.000000 5.485326 3.964960 2.806853 5.199448 2.145981 5.962235 4.286255 1.097661 6.552781 2.466461 3.494406 5.928587 5.192402 3.115070 6.336232 3.649919 1.866318 0.000000 6.027053 4.485548 4.700690 3.542284 5.671076 2.144985 5.620597 6.913077 1.095482 5.365738 3.843266 4.180452 3.762216 5.532554 2.483927 6.382407 7.686146 7.330309 0.000000 5.656412 3.898149 4.052692 2.808634 4.584099 2.146191 5.177131 5.870903 1.097842 4.992660 3.327984 3.578508 2.473605 4.149149 3.118872 5.969739 6.464794 6.521461 1.867422 0.000000 C7H11NO 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 0 114.081 AuxInfo=1/0/N:8,9,5,6,3,4,7,2,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,9.1/rA:20O1NCCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5;s6;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 1.7292953 1.1354993 0.7395336 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= 2926 NPrTT= 14757 LenC2= 2809 LenP2D= 10109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.88D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -402.529624142370 -402.421375676295 0.108248466075 -402.664220329901 -0.242844653607 -402.696103457682 -0.031883127780 -402.723891711291 -0.027788253610 -402.731077872076 -0.007186160784 -402.731492017406 -0.000414145330 -402.731544035933 -0.000052018527 -402.731549260711 -0.000005224778 -402.731535566399 0.000013694313 -402.731535410759 0.000000155640 -402.731535665507 -0.000000254748 -402.731535676529 -0.000000011023 -402.731535688405 -0.000000011875 -402.731535689148 -0.000000000744 -402.731535689174 -0.000000000026 -402.731535689182 -0.000000000008 -402.731535689 17 4.006939951637e+02 -1.781873628121e+03 5.563621540189e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21048102. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21044760. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.21D-15 1.59D-09 XBig12= 1.72D+02 6.07D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.21D-15 1.59D-09 XBig12= 6.65D+01 1.68D+00. 60 vectors produced by pass 2 Test12= 4.21D-15 1.59D-09 XBig12= 1.72D-01 4.98D-02. 60 vectors produced by pass 3 Test12= 4.21D-15 1.59D-09 XBig12= 5.32D-05 7.94D-04. 30 vectors produced by pass 4 Test12= 4.21D-15 1.59D-09 XBig12= 5.31D-09 7.96D-06. 3 vectors produced by pass 5 Test12= 4.21D-15 1.59D-09 XBig12= 2.32D-13 6.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 273 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.973 -5.637 94.760 3.208 -3.166 60.948 159.604 -8.486 183.485 12.987 -3.141 97.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT468.400S 2018-01-30T01:27:26.000+01:00 -18.73539 -14.03883 -9.99056 -9.95137 -9.94190 -9.92197 -9.91926 -9.90935 -9.90769 -0.94435 -0.86300 -0.73257 -0.71471 -0.64855 -0.63298 -0.53542 -0.52595 -0.50000 -0.47529 -0.43196 -0.42306 -0.41281 -0.41119 -0.38921 -0.35291 -0.34626 -0.34422 -0.33917 -0.32291 -0.31708 -0.25266 -0.24227 -0.21114 -0.20337 -0.04681 -0.03886 -0.02306 0.08525 0.09247 0.09579 0.10151 0.10784 0.11270 0.11432 0.12806 0.14614 0.15600 0.16641 0.17107 0.18250 0.19730 0.20841 0.22486 0.24663 0.24896 0.26999 0.27963 0.28914 0.29709 0.31181 0.31366 0.34279 0.34501 0.35663 0.36489 0.37498 0.38155 0.39576 0.41187 0.42518 0.45816 0.46937 0.49900 0.51945 0.53900 0.56104 0.57550 0.58052 0.66755 0.68585 0.74667 0.75487 0.77135 0.80932 0.85549 0.87546 0.88672 0.94355 0.95623 0.97898 1.01763 1.04253 1.08146 1.11961 1.12340 1.16459 1.17994 1.20281 1.28138 1.32043 1.35695 1.39309 1.64582 22.34060 22.38847 22.42299 22.55622 22.61067 22.67041 22.67441 31.45144 41.53533 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C H H H H H H H H H H H -0.268665 -0.077765 -0.450998 -0.455625 -0.005402 -0.017737 -0.046449 -0.565376 -0.570791 0.222296 0.242727 0.268830 0.214420 0.224205 0.238970 0.168070 0.223146 0.217062 0.222129 0.216952 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.268665 -0.077765 0.014025 0.027625 0.218803 0.221234 0.121621 -0.125168 -0.131711 0.00000 -3.98911742e-01 -1.60365580e+00 -3.24323771e-01 1.01973305e+02 -5.63709011e+00 9.47601719e+01 3.20773663e+00 -3.16580979e+00 6.09480609e+01 -15.5478 -12.9659 -0.0006 -0.0004 0.0004 3.2635 35.6546 56.2103 65.8434 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 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|A|A|A 35.3219 56.1099 65.7690 85.4103 126.8321 233.4979 255.6178 297.7911 340.2111 398.7153 410.4118 468.0266 573.8695 643.4260 701.4893 843.5603 906.1574 916.1108 938.6478 952.5096 954.1330 962.1739 974.1594 998.6962 1007.4044 1108.4372 1109.9902 1175.1057 1203.4032 1258.2423 1283.7017 1286.5175 1326.0073 1334.0107 1379.9524 1390.4240 1426.2258 1429.8221 1458.0168 1461.3742 1620.9049 1655.1849 1658.2900 2936.7516 2982.1497 2987.0100 3045.6090 3048.3982 3085.7823 3086.4308 3102.8061 3107.3799 3197.4200 3198.2379 3.1195 3.2778 2.4563 2.9500 2.5946 2.4358 4.0009 2.5724 2.5448 2.2300 2.0966 2.2003 1.8398 1.8920 2.6359 3.0508 1.4833 1.4707 2.1079 1.3354 1.3832 1.5837 2.1381 1.1897 1.1930 1.9357 1.9244 2.9741 1.6772 1.3306 1.2390 1.2579 1.2453 1.2709 1.3070 2.1921 1.1870 1.1874 1.0916 1.1122 6.4220 4.6063 4.6694 1.0860 1.0593 1.0606 1.1013 1.1012 1.0604 1.0610 1.0940 1.0949 1.1140 1.1142 0.0023 0.0061 0.0063 0.0127 0.0246 0.0782 0.1540 0.1344 0.1735 0.2089 0.2081 0.2840 0.3570 0.4615 0.7642 1.2791 0.7176 0.7272 1.0942 0.7138 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