Gaussian 09 GINC-KIMIK2035 CBGUSER 000078546 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:6,3,8,9,5,7,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NCC3C3CC3C3C3HHHHHHHHH/rB:s1;;s2s3;s4;s3;s2;s5;s7s8;s3;s3;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8208.inp" -scrdir="/scratch/" chk=000078546.chk nprocshared=4 mem=7GB #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 000078546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 12 12 12 12 12 12 12 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 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 3 4 5 5 6 6 6 7 7 8 8 9 2 4 7 4 6 10 11 5 8 12 13 14 15 9 16 9 17 18 1.2754 1.3815 1.3815 1.4901 1.527 1.0962 1.0974 1.391 1.3906 1.0862 1.0953 1.0946 1.095 1.391 1.0803 1.3905 1.0861 1.0853 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 1 1 4 4 4 4 6 6 10 2 2 3 4 4 8 3 3 3 13 13 14 2 2 9 5 5 9 7 7 8 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 4 7 7 6 10 11 10 11 11 3 5 5 8 12 12 13 14 15 14 15 15 9 16 16 9 17 17 8 18 18 121.2402 119.7787 118.9811 112.405 111.0549 109.4846 109.5411 108.9192 105.1628 118.1862 121.0732 120.7405 119.4662 120.9163 119.6174 111.1804 110.1894 111.1901 108.1118 107.8998 108.1516 121.0719 115.0672 123.8609 119.9412 120.0374 120.0214 119.4664 120.1958 120.3378 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 D37 D38 D39 1 1 7 7 1 1 4 4 6 6 10 10 11 11 4 4 4 10 10 10 11 11 11 2 2 3 3 4 4 12 12 2 2 16 16 5 5 17 17 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 4 4 4 4 7 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 3 5 3 5 9 16 9 16 2 5 2 5 2 5 13 14 15 13 14 15 13 14 15 8 12 8 12 9 17 9 17 8 18 8 18 7 18 7 18 0.071 -179.9435 -179.9923 -0.0069 179.9557 -0.0407 0.018 -179.9783 -89.9935 90.021 33.126 -146.8595 148.8163 -31.1692 -59.6854 -179.5335 60.5623 176.3505 56.5024 -63.4019 61.828 -58.0201 -177.9243 -0.0094 179.8998 179.9757 -0.1152 0.0146 179.9798 -179.8957 0.0695 -0.0128 -179.9987 179.9832 -0.0026 -0.0037 179.9821 -179.9689 0.0169 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 97 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2563 LenP2D= 9526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.97D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00375 0.00444 0.01589 0.01885 0.02089 0.02147 0.02203 0.02206 0.02211 0.02220 0.02446 0.04210 0.05141 0.05589 0.05739 0.09462 0.12923 0.15409 0.15948 0.16000 0.16002 0.16007 0.16015 0.16191 0.21150 0.22062 0.22606 0.23238 0.24677 0.27577 0.30250 0.33883 0.34013 0.34193 0.34229 0.34272 0.34649 0.35250 0.35331 0.35536 0.36172 0.42953 0.43806 0.47145 0.47972 0.49000 0.55608 0.64597 RFO step: Lambda=-1.46450407D-06. 1 2 3 0.00145013 0.00000194 0.00000000 0.00000404 0.00000352 0.00000352 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D37 D38 D39 2.52977 2.66226 2.63116 2.84720 2.93677 2.08985 2.08800 2.65768 2.67100 2.06867 2.08772 2.08736 2.08374 2.64312 2.06118 2.67346 2.06580 2.06725 2.09868 2.09139 2.09311 1.96693 1.89486 1.89601 1.88945 1.92118 1.89402 2.03160 2.07272 2.17877 2.12714 2.05142 2.10463 1.94063 1.92195 1.91771 1.88883 1.90330 1.89044 2.11762 1.99100 2.17456 2.06092 2.10992 2.11235 2.09484 2.06883 2.11951 -0.01139 -3.13970 3.13158 0.00328 3.13751 -0.00288 -0.00546 3.13734 -1.30357 1.82383 0.78935 -2.36643 2.84588 -0.30990 -1.03545 -3.12891 1.07334 -3.13149 1.05824 -1.02269 1.08405 -1.00941 -3.09034 0.00096 -3.13974 -3.12613 0.01635 -0.00303 3.14020 3.13765 -0.00231 0.00333 -3.13967 -3.13960 0.00059 0.00090 -3.13925 3.14085 0.00071 -0.00049 0.00004 0.00036 0.00015 -0.00003 0.00010 0.00008 0.00016 0.00022 0.00000 0.00010 0.00005 0.00002 0.00001 0.00007 0.00018 0.00005 0.00004 0.00005 0.00006 -0.00012 0.00013 -0.00002 -0.00004 -0.00002 -0.00003 -0.00003 0.00008 0.00007 -0.00015 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00005 -0.00002 -0.00006 -0.00001 0.00006 -0.00003 -0.00004 -0.00008 0.00004 0.00003 0.00004 -0.00003 -0.00001 -0.00012 -0.00011 0.00005 0.00005 0.00010 0.00011 -0.00006 -0.00005 -0.00002 -0.00002 0.00003 0.00003 -0.00004 -0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00003 -0.00005 0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00046 0.00019 -0.00001 0.00006 0.00000 -0.00011 0.00004 -0.00009 -0.00009 -0.00005 -0.00002 -0.00005 -0.00006 -0.00004 -0.00001 -0.00013 0.00000 -0.00006 0.00061 -0.00055 -0.00008 0.00022 0.00025 -0.00011 0.00044 -0.00048 -0.00031 0.00077 0.00008 -0.00083 -0.00015 0.00027 -0.00012 0.00006 0.00003 0.00015 -0.00010 -0.00001 -0.00013 0.00002 0.00014 -0.00016 0.00021 -0.00009 -0.00012 -0.00007 0.00015 -0.00008 -0.00116 -0.00166 0.00065 0.00015 0.00134 0.00118 -0.00046 -0.00062 -0.00360 -0.00304 -0.00277 -0.00220 -0.00306 -0.00249 0.00038 0.00046 0.00051 -0.00034 -0.00026 -0.00021 0.00006 0.00013 0.00018 0.00035 0.00007 -0.00024 -0.00052 -0.00054 -0.00032 -0.00025 -0.00003 0.00027 0.00008 0.00045 0.00026 0.00022 0.00043 0.00001 0.00021 -0.00050 -0.00038 0.00061 0.00015 -0.00027 0.00032 0.00021 0.00035 0.00045 -0.00001 0.00023 0.00014 0.00009 0.00008 0.00013 0.00037 0.00013 0.00010 -0.00051 0.00093 -0.00043 0.00066 0.00015 -0.00010 -0.00025 0.00027 -0.00079 -0.00038 0.00039 -0.00001 0.00006 -0.00001 -0.00005 -0.00004 -0.00001 0.00032 -0.00004 -0.00054 0.00032 0.00023 -0.00015 -0.00008 -0.00040 0.00020 0.00020 0.00015 -0.00014 0.00000 -0.00318 -0.00270 0.00072 0.00119 0.00286 0.00320 -0.00102 -0.00068 0.00298 0.00248 0.00319 0.00268 0.00228 0.00177 -0.00032 -0.00024 -0.00082 -0.00075 -0.00067 -0.00125 0.00019 0.00028 -0.00031 -0.00070 -0.00086 -0.00018 -0.00034 0.00001 0.00088 0.00018 0.00105 0.00031 0.00066 -0.00006 0.00029 0.00020 -0.00017 -0.00068 -0.00104 -0.00096 -0.00019 0.00060 0.00021 -0.00027 0.00021 0.00025 0.00027 0.00036 -0.00006 0.00022 0.00009 0.00002 0.00005 0.00012 0.00023 0.00012 0.00004 0.00010 0.00038 -0.00051 0.00088 0.00038 -0.00021 0.00019 -0.00022 -0.00110 0.00039 0.00046 -0.00085 -0.00009 0.00026 -0.00017 0.00002 0.00002 0.00047 -0.00015 -0.00056 0.00019 0.00025 -0.00002 -0.00024 -0.00019 0.00011 0.00008 0.00007 0.00001 -0.00008 -0.00432 -0.00436 0.00138 0.00134 0.00421 0.00438 -0.00148 -0.00130 -0.00062 -0.00056 0.00043 0.00048 -0.00078 -0.00072 0.00006 0.00022 -0.00031 -0.00109 -0.00093 -0.00146 0.00025 0.00041 -0.00013 -0.00035 -0.00080 -0.00040 -0.00085 -0.00053 0.00056 -0.00007 0.00102 0.00058 0.00074 0.00039 0.00055 0.00042 0.00025 -0.00067 -0.00083 2.52881 2.66207 2.63176 2.84741 2.93650 2.09005 2.08825 2.65795 2.67136 2.06861 2.08794 2.08745 2.08376 2.64317 2.06130 2.67369 2.06592 2.06729 2.09878 2.09177 2.09261 1.96781 1.89524 1.89580 1.88964 1.92096 1.89292 2.03199 2.07318 2.17793 2.12705 2.05168 2.10446 1.94065 1.92197 1.91818 1.88868 1.90275 1.89063 2.11787 1.99099 2.17432 2.06072 2.11003 2.11242 2.09492 2.06884 2.11943 -0.01572 3.13912 3.13296 0.00462 -3.14147 0.00150 -0.00694 3.13603 -1.30418 1.82327 0.78978 -2.36595 2.84510 -0.31063 -1.03539 -3.12869 1.07303 -3.13258 1.05731 -1.02416 1.08430 -1.00900 -3.09046 0.00061 -3.14054 -3.12653 0.01550 -0.00355 3.14076 3.13758 -0.00129 0.00391 -3.13893 -3.13921 0.00114 0.00132 -3.13900 3.14019 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000493 0.000091 0.005959 0.001450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.328699e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 3 3 4 5 5 6 6 6 7 7 8 8 9 2 4 7 4 6 10 11 5 8 12 13 14 15 9 16 9 17 18 1.3387 1.4088 1.3924 1.5067 1.5541 1.1059 1.1049 1.4064 1.4134 1.0947 1.1048 1.1046 1.1027 1.3987 1.0907 1.4147 1.0932 1.0939 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0002|-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 1 1 4 4 4 4 6 6 10 2 2 3 4 4 8 3 3 3 13 13 14 2 2 9 5 5 9 7 7 8 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 4 7 7 6 10 11 10 11 11 3 5 5 8 12 12 13 14 15 14 15 15 9 16 16 9 17 17 8 18 18 120.2457 119.8278 119.9265 112.6969 108.5672 108.6333 108.2576 110.0753 108.5191 116.4023 118.7583 124.8346 121.8761 117.5377 120.5862 111.1899 110.1197 109.8767 108.2218 109.0513 108.3144 121.3308 114.0759 124.5932 118.0819 120.8895 121.0285 120.0256 118.5354 121.4389 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 D37 D38 1 1 7 7 1 1 4 4 6 6 10 10 11 11 4 4 4 10 10 10 11 11 11 2 2 3 3 4 4 12 12 2 2 16 16 5 5 17 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 4 4 4 4 7 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 3 5 3 5 9 16 9 16 2 5 2 5 2 5 13 14 15 13 14 15 13 14 15 8 12 8 12 9 17 9 17 8 18 8 18 7 18 7 -0.6529 180.1085 179.4263 0.1877 -180.234 -0.165 -0.3128 179.7561 -74.6889 104.498 45.2266 -135.5865 163.057 -17.7562 -59.3271 -179.2733 61.498 -179.4211 60.6327 -58.596 62.1116 -57.8347 -177.0634 0.055 -179.8939 -179.1141 0.9369 -0.1733 179.9202 179.7741 -0.1324 0.1906 -179.8899 -179.8858 0.0336 0.0514 -179.8657 179.9577 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 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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 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 1.13261 0.85905 0.96949 0.96026 1.18722 1.00809 1.14280 0.37885 0.28210 0.42522 1.15934 0.83077 0.87112 0.61659 1.02167 0.99659 1.02747 0.08728 0.04561 0.34099 1.17418 0.81424 0.72397 0.64696 0.85597 0.95664 0.89713 0.08536 0.21447 0.13429 1.17432 0.81403 0.76569 0.28769 0.93287 0.84077 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AuxInfo=1/0/N:6,3,8,9,5,7,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NCC3C3CC3C3C3HHHHHHHHH/rB:s1;;s2s3;s4;s3;s2;s5;s7s8;s3;s3;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.338699 0.000000 2.759895 2.478415 0.000000 2.382608 1.408809 1.506675 0.000000 3.650400 2.422636 2.582389 1.406385 0.000000 3.153116 3.187552 1.554073 2.547972 3.561311 0.000000 2.363257 1.392351 3.771726 2.424991 2.780198 4.451094 0.000000 4.169425 2.830813 3.875455 2.464793 1.413434 4.756286 2.436814 0.000000 3.648296 2.433148 4.326753 2.822602 2.425252 5.107116 1.398679 1.414733 0.000000 2.507949 2.646597 1.105900 2.134056 3.353729 2.171411 3.994761 4.528802 4.768504 0.000000 3.818884 3.375971 1.104920 2.134181 2.686727 2.194269 4.543195 4.089334 4.838630 1.794460 0.000000 4.522513 3.402176 2.785909 2.144723 1.094691 3.729216 3.874514 2.184206 3.427714 3.662208 2.451233 0.000000 3.853580 3.603785 2.208359 2.820878 3.459277 1.104774 4.671340 4.587789 5.091017 3.101124 2.565030 3.487784 0.000000 3.943114 4.163413 2.194588 3.495445 4.485936 1.104585 5.482512 5.760468 6.167214 2.512174 2.521520 4.491938 1.789920 0.000000 2.569140 2.938570 2.190038 2.816658 3.996310 1.102665 4.151955 4.987033 5.034193 2.494190 3.103194 4.415011 1.797685 1.789256 0.000000 2.508641 2.089837 4.567920 3.371438 3.867564 5.113999 1.090731 3.454913 2.208684 4.620789 5.439987 4.960870 5.417991 6.107043 4.610722 0.000000 5.262596 3.923975 4.765480 3.454143 2.186163 5.629569 3.432928 1.093172 2.188807 5.476381 4.799297 2.531672 5.330613 6.599306 5.950296 4.378518 0.000000 4.510258 3.409020 5.418894 3.915927 3.432218 6.157044 2.148219 2.193771 1.093940 5.829762 5.922117 4.357155 6.097419 7.229629 6.019939 2.541299 2.548814 0.000000 2.8239624 1.4160930 1.0193382 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2562 LenP2D= 9489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.97D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -401.303685356089 -401.372861300394 -0.069175944306 -401.378196530070 -0.005335229675 -400.936742937545 0.441453592525 -401.510307364108 -0.573564426563 -401.532603361745 -0.022295997637 -401.538023873027 -0.005420511283 -401.538136844144 -0.000112971116 -401.538143735887 -0.000006891743 -401.538144545187 -0.000000809300 -401.538183514381 -0.000038969194 -401.538183061954 0.000000452428 -401.538183655330 -0.000000593376 -401.538183652115 0.000000003215 -401.538183671402 -0.000000019288 -401.538183672001 -0.000000000599 -401.538183672041 -0.000000000040 -401.538183672034 0.000000000007 -401.538183672 18 4.001784632016e+02 -1.806672203379e+03 5.694657244191e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18336484. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.15508632e-01 1.23481776e+00 4.50949652e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.037701839 -0.049448497 -0.002298928 -0.029428883 0.026556395 0.004203147 0.006851942 -0.001945270 -0.009251760 0.016629324 0.018524696 -0.009347095 -0.003313088 -0.001155569 0.001082164 0.004129522 -0.001343153 0.005994064 -0.013348113 0.001938449 0.002058975 -0.013965522 0.022063347 0.001485863 -0.003987082 -0.010904656 0.001572490 -0.000746973 -0.007615179 0.000006614 -0.001881671 0.006345102 -0.001875523 0.005891703 0.002428631 -0.001673019 -0.001560555 0.005555164 0.003391516 0.006782596 0.000390366 -0.000366745 -0.000308513 -0.005147475 0.003008999 -0.000562758 -0.007390093 0.000616159 -0.003680726 0.004539557 0.000228275 -0.005203044 -0.003391815 0.001164802 0.049448497 0.012007286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -401.546934614122 -401.547107987663 -0.000173373541 -401.547100964465 0.000007023198 -401.547108795818 -0.000007831353 -401.547215179572 -0.000106383755 -401.547212259583 0.000002919989 -401.547215316574 -0.000003056990 -401.547215437599 -0.000000121025 -401.547215452912 -0.000000015314 -401.547215453920 -0.000000001007 -401.547215453956 -0.000000000037 -401.547215453966 -0.000000000010 -401.547215453965 0.000000000001 -401.547215454 13 3.995938879842e+02 -1.795177832750e+03 5.641422276460e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18335958. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 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 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 -18.735525 -14.125560 -9.958480 -9.949874 -9.931417 -9.929161 -9.926037 -9.906712 -9.882188 -0.996665 -0.819167 -0.740677 -0.720815 -0.674609 -0.603452 -0.586787 -0.543332 -0.474157 -0.462714 -0.431515 -0.417566 -0.397338 -0.395143 -0.386497 -0.357477 -0.339576 -0.331609 -0.310320 -0.304635 -0.297624 -0.247224 -0.191728 -0.183420 -0.074472 -0.058335 0.059634 0.075752 0.097921 0.108030 0.115902 0.124352 0.136569 0.138600 0.159586 0.166877 0.173128 0.179091 0.186449 0.200058 0.223712 0.240020 0.250607 0.255678 0.259417 0.275145 0.297494 0.314406 0.324375 0.336523 0.343267 0.355071 0.355681 0.372312 0.372376 0.387560 0.408019 0.429405 0.434132 0.463656 0.484709 0.541009 0.558842 0.582271 0.592226 0.618038 0.627795 0.641243 0.711311 0.746152 0.849117 0.854890 0.863930 0.885778 0.909429 0.926990 0.957741 1.001975 1.033387 1.088140 1.099050 1.105434 1.115320 1.154923 1.176439 1.239276 1.329828 1.390565 1.453849 1.659874 22.322024 22.459841 22.530503 22.592886 22.629570 22.658668 22.720856 31.423223 41.539361 29.119526 22.045910 15.955422 15.954514 15.955582 15.954771 15.956065 15.957333 15.957706 2.310188 1.969837 1.565631 1.984829 1.511794 1.571151 1.545979 1.515638 1.235618 1.378760 1.379654 1.325308 1.799577 1.455993 1.052340 1.319504 1.506629 1.309002 1.212192 1.187825 1.176383 1.214120 2.387978 2.024185 1.936772 1.472054 1.752113 1.839825 1.185862 1.336601 1.051174 1.209819 2.112774 1.536827 1.180637 1.232277 1.055328 1.437065 1.094775 1.148023 1.172969 1.377065 1.343928 1.384360 1.277794 1.313084 1.491203 1.840281 1.473653 1.711421 1.709469 1.856014 2.152269 1.740307 1.872621 1.769964 1.802965 1.845956 2.452850 1.840823 2.124166 2.776840 2.074619 1.959692 2.943847 2.375276 2.421783 2.227055 2.222206 2.551363 2.416430 2.917139 2.898220 2.901571 2.868019 2.595460 3.036895 3.053853 2.825196 2.676307 2.571506 2.621599 2.598246 2.724105 2.616009 2.710019 2.953634 3.136470 3.525218 5.066522 57.406329 57.409810 57.405540 57.402022 57.396824 57.379219 57.385257 80.069991 105.847383 3.995938879842D+02 PT401.100S 2017-06-13T09:32:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C H H H H H H H H H -0.345685 0.002566 -0.503206 0.368427 -0.340505 -0.680831 -0.274330 -0.222296 -0.174502 0.257908 0.212002 0.250372 0.215184 0.224934 0.245762 0.282009 0.244296 0.237895 0.00000 -9.92916 -9.92604 -9.90671 -9.88219 -0.99666 -0.81917 -0.74068 -0.72081 -0.67461 -0.60345 -0.58679 -0.54333 -0.47416 -0.46271 -0.43152 -0.41757 -0.39734 -0.39514 -0.38650 -0.35748 -0.33958 -0.33161 -0.31032 -0.30464 -0.29762 -0.24722 -0.19173 -0.18342 -0.07447 -0.05834 0.05963 0.07575 0.09792 0.10803 0.11590 0.12435 0.13657 0.13860 0.15959 0.16688 0.17313 0.17909 0.18645 0.20006 0.22371 0.24002 0.25061 0.25568 0.25942 0.27515 0.29749 0.31441 0.32437 0.33652 0.34327 0.35507 0.35568 0.37231 0.37238 0.38756 0.40802 0.42940 0.43413 0.46366 0.48471 0.54101 0.55884 0.58227 0.59223 0.61804 0.62779 0.64124 0.71131 0.74615 0.84912 0.85489 0.86393 0.88578 0.90943 0.92699 0.95774 1.00197 1.03339 1.08814 1.09905 1.10543 1.11532 1.15492 1.17644 1.23928 1.32983 1.39057 1.45385 1.65987 22.32202 22.45984 22.53050 22.59289 22.62957 22.65867 22.72086 31.42322 41.53936 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 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 -18.73552 -14.12556 -9.95848 -9.94987 -9.93142 -9.92916 -9.92604 -9.90671 -9.88219 -0.99666 -0.81917 -0.74068 -0.72081 -0.67461 -0.60345 -0.58679 -0.54333 -0.47416 -0.46271 -0.43152 -0.41757 -0.39734 -0.39514 -0.38650 -0.35748 -0.33958 -0.33161 -0.31032 -0.30464 -0.29762 -0.24722 -0.19173 -0.18342 -0.07447 -0.05834 0.05963 0.07575 0.09792 0.10803 0.11590 0.12435 0.13657 0.13860 0.15959 0.16688 0.17313 0.17909 0.18645 0.20006 0.22371 0.24002 0.25061 0.25568 0.25942 0.27515 0.29749 0.31441 0.32437 0.33652 0.34327 0.35507 0.35568 0.37231 0.37238 0.38756 0.40802 0.42940 0.43413 0.46366 0.48471 0.54101 0.55884 0.58227 0.59223 0.61804 0.62779 0.64124 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1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 1.13274 0.85897 0.97674 0.96920 1.13941 0.99968 1.15075 0.37635 0.30826 0.44627 1.15943 0.83075 0.86623 0.66930 1.00151 0.98203 1.01731 0.08910 0.06824 0.34327 1.17424 0.81425 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-4.38336491e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8880 3.1019 -0.1114 3.6330 -46.6480 -55.1242 -55.5644 4.1540 -2.0447 -1.4106 5.7976 -2.6787 -3.1189 4.1540 -2.0447 -1.4106 -26.9191 7.8592 -5.3808 -18.0560 -1.2188 0.5559 -0.1557 -6.1822 -3.0155 1.2205 -920.7820 -451.5003 -129.6174 1.9497 -27.3548 17.9432 10.0376 -8.6320 22.6368 -230.6064 -196.9786 -98.3582 2.1991 -6.1821 3.8069 0 -401.5472155 3.103E-9 1.844E-4 4.3103495,-1.9915269,-2.3188226,3.0883721,-1.5202013,-1.0487138 C01 [X(C7H9N1O1)] -0.7427831 1.2203939 -0.0438336 @ -0.000332871 0.000356645 -0.000193431 0.000789407 -0.000428198 0.000419593 0.000025134 0.000022504 0.000300763 -0.000162340 -0.000195920 -0.000126486 0.000154606 0.000119063 -0.000138298 0.000017810 -0.000041612 -0.000220578 -0.000348961 0.000090873 -0.000083451 -0.000165958 0.000192774 0.000066383 0.000003144 -0.000177317 -0.000020692 0.000063471 -0.000030561 -0.000103484 0.000024857 0.000030488 -0.000098957 0.000000692 0.000002066 0.000010981 -0.000014496 0.000061162 0.000084777 0.000045366 0.000026709 -0.000002575 -0.000011685 0.000023643 0.000067060 -0.000014399 -0.000058202 0.000053217 -0.000043886 0.000023792 -0.000051033 -0.000029889 -0.000017909 0.000036211 114.081 AuxInfo=1/0/N:6,3,8,9,5,7,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NCC3C3CC3C3C3HHHHHHHHH/rB:s1;;s2s3;s4;s3;s2;s5;s7s8;s3;s3;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000078546 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:6,3,8,9,5,7,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NCC3C3CC3C3C3HHHHHHHHH/rB:s1;;s2s3;s4;s3;s2;s5;s7s8;s3;s3;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19439.inp" -scrdir="/scratch/" chk=000078546-Freq.chk nprocshared=8 mem=31GB #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 000078546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 12 12 12 12 12 12 12 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 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000739 0.000180 0.006548 0.002025 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.439392e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 429.8945013801 108 252 108 33 33 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:6,3,8,9,5,7,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NCC3C3CC3C3C3HHHHHHHHH/rB:s1;;s2s3;s4;s3;s2;s5;s7s8;s3;s3;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.338699 0.000000 2.759894 2.478415 0.000000 2.382608 1.408810 1.506674 0.000000 3.650400 2.422636 2.582389 1.406385 0.000000 3.153115 3.187552 1.554073 2.547973 3.561311 0.000000 2.363257 1.392351 3.771726 2.424991 2.780199 4.451094 0.000000 4.169424 2.830813 3.875455 2.464792 1.413434 4.756287 2.436814 0.000000 3.648295 2.433148 4.326753 2.822602 2.425252 5.107116 1.398679 1.414733 0.000000 2.507949 2.646597 1.105901 2.134056 3.353730 2.171411 3.994760 4.528803 4.768504 0.000000 3.818884 3.375972 1.104921 2.134182 2.686727 2.194269 4.543196 4.089335 4.838630 1.794461 0.000000 4.522513 3.402176 2.785909 2.144723 1.094691 3.729216 3.874515 2.184206 3.427714 3.662209 2.451234 0.000000 3.853579 3.603785 2.208359 2.820878 3.459277 1.104775 4.671340 4.587788 5.091017 3.101124 2.565030 3.487784 0.000000 3.943114 4.163413 2.194588 3.495446 4.485935 1.104584 5.482512 5.760468 6.167214 2.512174 2.521520 4.491937 1.789920 0.000000 2.569140 2.938570 2.190038 2.816658 3.996310 1.102665 4.151955 4.987034 5.034193 2.494190 3.103195 4.415012 1.797685 1.789255 0.000000 2.508642 2.089837 4.567919 3.371438 3.867564 5.113999 1.090731 3.454913 2.208684 4.620789 5.439988 4.960871 5.417990 6.107043 4.610722 0.000000 5.262596 3.923975 4.765480 3.454142 2.186163 5.629570 3.432928 1.093173 2.188807 5.476382 4.799297 2.531672 5.330613 6.599306 5.950296 4.378518 0.000000 4.510258 3.409021 5.418894 3.915928 3.432219 6.157044 2.148219 2.193771 1.093941 5.829763 5.922118 4.357156 6.097419 7.229630 6.019940 2.541299 2.548814 0.000000 C7H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:6,3,8,9,5,7,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NCC3C3CC3C3C3HHHHHHHHH/rB:s1;;s2s3;s4;s3;s2;s5;s7s8;s3;s3;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 2.8239623 1.4160930 1.0193383 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= 2628 NPrTT= 13419 LenC2= 2562 LenP2D= 9489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.97D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -401.319609838117 -401.367822338090 -0.048212499973 -401.329656042381 0.038166295709 -400.982522099846 0.347133942536 -400.982552102274 -0.000030002428 -400.955235990146 0.027316112128 -401.246443064291 -0.291207074145 -401.390613232787 -0.144170168496 -401.526629404758 -0.136016171971 -401.541929066399 -0.015299661641 -401.546756636336 -0.004827569937 -401.547128573384 -0.000371937048 -401.547162729232 -0.000034155848 -401.547165482599 -0.000002753367 -401.547165757923 -0.000000275323 -401.547165803359 -0.000000045437 -401.547165806036 -0.000000002677 -401.547165806343 -0.000000000307 -401.547165806379 -0.000000000036 -401.547165806383 -0.000000000004 -401.547165806 20 3.995941354079e+02 -1.795178301334e+03 5.641424987395e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18336354. IVT= 55270 IEndB= 55270 NGot= 4160749568 MDV= 4143368858 LenX= 4143368858 LenY= 4143356753 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749276 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18332324. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.34D-15 1.75D-09 XBig12= 3.17D+02 1.26D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.34D-15 1.75D-09 XBig12= 1.74D+02 2.95D+00. 54 vectors produced by pass 2 Test12= 4.34D-15 1.75D-09 XBig12= 6.30D-01 9.15D-02. 54 vectors produced by pass 3 Test12= 4.34D-15 1.75D-09 XBig12= 2.30D-04 2.03D-03. 32 vectors produced by pass 4 Test12= 4.34D-15 1.75D-09 XBig12= 1.18D-08 1.04D-05. 4 vectors produced by pass 5 Test12= 4.34D-15 1.75D-09 XBig12= 6.74D-13 1.01D-07. 2 vectors produced by pass 6 Test12= 4.34D-15 1.75D-09 XBig12= 2.21D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 254 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.380 -8.224 96.601 6.797 1.070 46.938 238.145 -66.288 251.154 24.656 -2.345 71.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT302.900S 2017-06-13T09:33:05.000+02:00 -18.73552 -14.12555 -9.95847 -9.94986 -9.93141 -9.92915 -9.92603 -9.90671 -9.88219 -0.99666 -0.81916 -0.74067 -0.72081 -0.67461 -0.60345 -0.58678 -0.54333 -0.47415 -0.46271 -0.43151 -0.41756 -0.39733 -0.39514 -0.38649 -0.35747 -0.33957 -0.33161 -0.31032 -0.30463 -0.29762 -0.24722 -0.19172 -0.18342 -0.07447 -0.05833 0.05964 0.07576 0.09793 0.10804 0.11591 0.12436 0.13657 0.13861 0.15960 0.16689 0.17314 0.17910 0.18648 0.20006 0.22373 0.24003 0.25062 0.25570 0.25946 0.27516 0.29750 0.31442 0.32438 0.33653 0.34330 0.35510 0.35568 0.37235 0.37239 0.38758 0.40805 0.42942 0.43414 0.46364 0.48472 0.54101 0.55882 0.58232 0.59223 0.61805 0.62784 0.64124 0.71130 0.74617 0.84912 0.85489 0.86394 0.88580 0.90944 0.92703 0.95774 1.00199 1.03341 1.08816 1.09905 1.10543 1.11534 1.15493 1.17645 1.23928 1.32982 1.39057 1.45385 1.65989 22.32203 22.45985 22.53051 22.59289 22.62958 22.65867 22.72087 31.42323 41.53936 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C H H H H H H H H H -0.358388 -0.027167 -0.474364 0.379965 -0.340709 -0.676725 -0.255197 -0.212497 -0.168125 0.246001 0.203664 0.239459 0.208721 0.220264 0.259200 0.278423 0.243773 0.233700 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 -0.358388 -0.027167 -0.024699 0.379965 -0.101249 0.011460 0.023226 0.031276 0.065576 0.00000 7.85742706e-01 -1.18942514e+00 1.04410198e-01 1.13379917e+02 -8.22410305e+00 9.66005908e+01 6.79709103e+00 1.07049015e+00 4.69384262e+01 -17.4884 -14.6362 -6.3653 -0.0007 0.0004 0.0006 91.6586 118.8075 205.6729 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 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 91.6257 118.8069 205.6687 209.3140 316.9215 338.8435 444.2276 478.6635 530.5357 557.2790 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