Gaussian 09 GINC-KIMIK2077 CBGUSER 000225678 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 118.0697 0 1 AuxInfo=1/0/N:7,8,5,9,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.1,9.1/rA:18O1O1NCCC3CCC3HHHHHHHHH/rB:;;;s4;s1s3s4;s4;s4;s2s3s5;s5;s5;s7;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25157.inp" -scrdir="/scratch/" chk=000225678.chk nprocshared=4 mem=3GB #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 000225678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 2 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 3 3 3 4 4 4 4 5 5 5 7 7 7 8 8 8 6 9 6 9 18 5 6 7 8 9 10 11 12 13 14 15 16 17 1.2033 1.2043 1.4275 1.427 1.0175 1.5536 1.5561 1.5258 1.5258 1.5151 1.1074 1.1074 1.0969 1.0967 1.1005 1.0967 1.0969 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 5 5 6 6 7 4 4 4 9 9 10 1 1 3 4 4 4 12 12 13 4 4 4 15 15 16 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 18 18 6 7 8 7 8 8 9 10 11 10 11 11 3 4 4 12 13 14 13 14 14 15 16 17 16 17 17 3 5 5 113.3232 123.4117 123.2651 104.216 111.9285 111.9293 108.3205 108.3278 111.7187 107.2076 112.2569 112.2559 110.2227 110.2139 104.7167 122.7759 129.5775 107.6466 112.3483 111.4816 111.1941 107.5325 106.9346 107.0689 111.4814 112.3464 111.1902 107.5326 107.0705 106.9394 123.1342 129.2593 107.6065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D40 D41 D42 D43 D44 D45 D46 D47 9 9 18 18 6 6 18 18 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 11 11 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 1 4 1 4 2 5 2 5 9 10 11 9 10 11 9 10 11 1 3 1 3 1 3 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 2 3 2 3 2 3 179.9739 -0.0245 -0.0062 179.9954 179.9936 -0.0004 -0.0263 179.9797 -0.0379 -121.2188 121.1316 116.8046 -4.3764 -122.026 -116.8893 121.9297 4.2801 -179.9604 0.0378 60.7187 -119.283 -60.6351 119.3631 -53.8233 66.9616 -173.6378 60.5176 -178.6975 -59.2969 179.7561 -59.4591 59.9416 -66.8955 53.888 173.7046 178.7588 -60.4577 59.3589 59.5247 -179.6918 -59.8752 -179.9684 0.0251 -57.5131 122.4804 57.5828 -122.4237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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= 2560 LenP2D= 9602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.53D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00423 0.00424 0.00620 0.00842 0.00944 0.01331 0.03850 0.04282 0.05108 0.05173 0.05561 0.05562 0.05685 0.05688 0.07556 0.08798 0.09267 0.12674 0.15145 0.16000 0.16000 0.16000 0.16000 0.16009 0.16020 0.17688 0.23817 0.25011 0.26217 0.26451 0.27072 0.29079 0.29812 0.30339 0.32837 0.32878 0.33634 0.33676 0.34024 0.34034 0.34055 0.34536 0.37636 0.40552 0.44984 0.87974 1.03122 RFO step: Lambda=-2.22099345D-05 EMin= 3.15633696D-03 1 2 3 0.00227905 0.00000307 0.00000000 0.00000381 0.00000235 0.00000235 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 A31 A32 A33 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 D40 D41 D42 D43 D44 D45 D46 D47 2.36453 2.36539 2.66909 2.67229 1.93629 2.94413 2.93536 2.93109 2.93108 2.89781 2.08728 2.08733 2.09056 2.09053 2.08739 2.09050 2.09056 2.08728 1.99830 2.14356 2.14132 1.81404 1.96476 1.96486 1.89494 1.89512 1.92466 1.86504 1.96741 1.96760 1.89780 1.89800 1.86642 2.18012 2.22033 1.88274 1.94605 1.92151 1.92632 1.88831 1.88634 1.89393 1.92158 1.94591 1.92623 1.88837 1.89417 1.88621 2.17820 2.24032 1.86466 3.14129 -0.00095 0.00008 3.14103 -3.14153 -0.00006 -0.00032 3.14115 -0.00151 -2.08530 2.08263 2.04563 -0.03816 -2.15341 -2.04892 2.15047 0.03522 -3.14076 0.00150 1.04734 -2.09360 -1.04547 2.09679 -0.92125 1.17478 -3.01803 1.07731 -3.10985 -1.01947 -3.13158 -1.03555 1.05483 -1.17644 0.91963 3.01608 3.10802 -1.07910 1.01736 1.03384 3.12990 -1.05682 -3.14070 0.00103 -1.01246 2.12927 1.01392 -2.12754 0.00126 0.00012 -0.00089 -0.00083 -0.00089 0.00043 -0.00121 0.00009 0.00008 -0.00022 -0.00023 -0.00024 -0.00054 -0.00069 -0.00048 -0.00069 -0.00054 -0.00046 0.00019 -0.00004 -0.00015 -0.00005 0.00009 0.00008 0.00000 0.00002 -0.00013 -0.00039 0.00017 0.00016 0.00009 0.00009 -0.00012 -0.00024 0.00000 0.00024 0.00012 -0.00015 -0.00023 0.00004 0.00004 0.00019 -0.00017 0.00011 -0.00020 0.00005 0.00018 0.00003 0.00011 -0.00012 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00002 0.00006 -0.00003 -0.00002 0.00002 -0.00007 0.00000 -0.00001 -0.00007 -0.00008 0.00008 0.00007 0.00002 0.00005 0.00004 0.00000 0.00003 0.00003 -0.00005 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00006 0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00142 0.00129 -0.00164 -0.00129 0.00027 -0.00045 -0.00034 0.00069 0.00069 0.00077 -0.00006 -0.00006 0.00012 0.00011 -0.00009 0.00011 0.00012 -0.00009 -0.00065 0.00026 0.00039 -0.00006 0.00019 0.00019 0.00024 0.00025 -0.00075 -0.00105 0.00030 0.00030 -0.00048 -0.00048 0.00136 -0.00038 -0.00046 0.00084 -0.00043 -0.00069 -0.00069 0.00033 0.00068 0.00089 -0.00069 -0.00044 -0.00068 0.00034 0.00089 0.00068 -0.00053 -0.00039 0.00092 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00107 -0.00114 0.00031 0.00141 -0.00079 -0.00040 0.00071 -0.00150 0.00002 0.00004 -0.00028 -0.00026 0.00033 0.00035 0.00077 0.00044 0.00066 0.00094 0.00062 0.00083 0.00096 0.00064 0.00085 -0.00060 -0.00093 -0.00083 -0.00079 -0.00112 -0.00101 -0.00080 -0.00113 -0.00103 0.00002 0.00002 -0.00052 -0.00052 0.00057 0.00056 0.00078 -0.00031 -0.00136 -0.00140 -0.00226 0.00232 -0.00457 0.00013 0.00010 -0.00101 -0.00075 -0.00077 -0.00167 -0.00212 -0.00139 -0.00213 -0.00168 -0.00135 0.00120 -0.00020 -0.00099 0.00023 0.00093 0.00094 -0.00076 -0.00057 -0.00082 -0.00075 0.00101 0.00086 0.00012 -0.00003 -0.00122 -0.00031 0.00019 0.00012 0.00102 -0.00058 -0.00122 0.00032 -0.00029 0.00078 -0.00070 0.00101 -0.00100 0.00032 0.00067 -0.00027 0.00113 -0.00034 -0.00079 -0.00069 0.00044 -0.00078 0.00035 -0.00021 -0.00044 -0.00012 -0.00035 -0.00001 -0.00026 -0.00004 -0.00032 -0.00057 -0.00035 0.00007 -0.00017 0.00004 0.00091 -0.00024 0.00009 -0.00107 0.00185 0.00069 0.00158 0.00226 0.00209 0.00191 0.00259 0.00242 0.00027 0.00096 0.00078 -0.00078 -0.00019 -0.00054 -0.00123 -0.00064 -0.00099 0.00052 0.00111 0.00077 0.00001 0.00025 0.00085 0.00109 -0.00056 -0.00032 0.00220 0.00097 -0.00301 -0.00269 -0.00198 0.00187 -0.00491 0.00082 0.00079 -0.00024 -0.00081 -0.00083 -0.00155 -0.00201 -0.00147 -0.00203 -0.00156 -0.00144 0.00055 0.00005 -0.00060 0.00016 0.00112 0.00112 -0.00052 -0.00032 -0.00157 -0.00180 0.00130 0.00115 -0.00036 -0.00051 0.00013 -0.00069 -0.00027 0.00096 0.00059 -0.00127 -0.00192 0.00065 0.00039 0.00166 -0.00139 0.00057 -0.00169 0.00065 0.00156 0.00040 0.00060 -0.00073 0.00013 -0.00070 0.00041 -0.00078 0.00032 -0.00021 -0.00043 -0.00012 -0.00035 -0.00005 0.00081 -0.00118 -0.00001 0.00085 -0.00115 -0.00032 0.00054 -0.00145 0.00094 -0.00020 -0.00020 -0.00133 0.00218 0.00104 0.00234 0.00270 0.00275 0.00285 0.00321 0.00325 0.00123 0.00159 0.00163 -0.00138 -0.00112 -0.00137 -0.00202 -0.00176 -0.00200 -0.00027 -0.00001 -0.00026 0.00003 0.00027 0.00033 0.00057 0.00001 0.00024 2.36673 2.36636 2.66609 2.66960 1.93430 2.94601 2.93045 2.93191 2.93187 2.89758 2.08647 2.08650 2.08901 2.08852 2.08591 2.08848 2.08900 2.08584 1.99885 2.14362 2.14072 1.81421 1.96588 1.96598 1.89442 1.89480 1.92309 1.86324 1.96871 1.96874 1.89744 1.89749 1.86654 2.17943 2.22006 1.88369 1.94664 1.92024 1.92441 1.88896 1.88674 1.89559 1.92019 1.94648 1.92455 1.88902 1.89573 1.88662 2.17880 2.23959 1.86479 3.14059 -0.00054 -0.00070 3.14135 3.14145 -0.00049 -0.00044 3.14080 -0.00156 -2.08449 2.08145 2.04562 -0.03731 -2.15455 -2.04924 2.15101 0.03377 -3.13982 0.00130 1.04714 -2.09493 -1.04329 2.09783 -0.91891 1.17748 -3.01528 1.08016 -3.10664 -1.01622 -3.13035 -1.03396 1.05646 -1.17782 0.91850 3.01472 3.10601 -1.08086 1.01536 1.03357 3.12989 -1.05708 -3.14066 0.00130 -1.01213 2.12983 1.01393 -2.12729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001264 0.000294 0.006996 0.002279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.405986e-05 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 3 3 3 4 4 4 4 5 5 5 7 7 7 8 8 8 6 9 6 9 18 5 6 7 8 9 10 11 12 13 14 15 16 17 1.2513 1.2517 1.4124 1.4141 1.0246 1.558 1.5533 1.5511 1.5511 1.5335 1.1045 1.1046 1.1063 1.1063 1.1046 1.1062 1.1063 1.1045 -DE/DX = 0.0013|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = -0.0008|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = -0.0012|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0005 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 6 6 9 5 5 5 6 6 7 4 4 4 9 9 10 1 1 3 4 4 4 12 12 13 4 4 4 15 15 16 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 18 18 6 7 8 7 8 8 9 10 11 10 11 11 3 4 4 12 13 14 13 14 14 15 16 17 16 17 17 3 5 5 114.4942 122.8171 122.6887 103.937 112.5727 112.5781 108.5718 108.5823 110.2746 106.8586 112.7244 112.7349 108.7358 108.7472 106.9377 124.9114 127.2157 107.8728 111.5004 110.0947 110.3703 108.1921 108.0796 108.5141 110.0987 111.4923 110.365 108.1956 108.5279 108.0721 124.8017 128.3609 106.8374 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D39 D40 D41 D42 D43 D44 D45 D46 9 9 18 18 6 6 18 18 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 11 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 1 4 1 4 2 5 2 5 9 10 11 9 10 11 9 10 11 1 3 1 3 1 3 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 2 3 2 3 2 179.9825 -0.0542 0.0045 179.9678 180.0039 -0.0034 -0.0181 179.9746 -0.0866 -119.4791 119.326 117.2062 -2.1863 -123.3812 -117.3945 123.213 2.0181 -179.9521 0.0857 60.0079 -119.9543 -59.9008 120.137 -52.7837 67.31 -172.9203 61.7253 -178.181 -58.4113 -179.4263 -59.3326 60.4371 -67.4049 52.6906 172.8089 178.0767 -61.8278 58.2905 59.2347 179.3302 -60.5515 -179.9486 0.059 -58.0096 121.9979 58.0934 -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 = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:7,8,5,9,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.1,9.1/rA:18O1O1NCCC3CCC3HHHHHHHHH/rB:;;;s4;s1s3s4;s4;s4;s2s3s5;s5;s5;s7;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.589213 0.000000 2.312043 2.316328 0.000000 2.501020 3.651061 2.409534 0.000000 3.637960 2.460776 2.374803 1.553613 0.000000 1.203298 3.521977 1.427520 1.556050 2.454053 0.000000 3.081729 4.651365 3.459650 1.525805 2.551925 2.498392 0.000000 3.081346 4.652450 3.460472 1.525845 2.551972 2.498540 2.525735 0.000000 3.518842 1.204337 1.426965 2.470218 1.515105 2.384749 3.543859 3.544665 0.000000 4.375876 2.825643 3.142350 2.223357 1.107394 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13244 0.85921 0.97492 0.82540 1.22082 1.18111 1.01183 0.33223 0.28062 0.34906 1.13244 0.85923 0.97551 0.82267 1.08047 1.32398 1.00858 0.19259 0.42644 0.34465 1.15925 0.83101 0.83795 0.70585 0.98653 0.98916 1.12462 0.10029 0.18489 0.48040 1.17432 0.81403 0.72977 0.48106 0.87406 0.83949 0.88406 -0.04079 0.02062 -0.03280 1.17422 0.81416 0.72411 0.67632 0.85886 0.90038 0.94207 0.04672 0.16918 0.27084 1.17458 0.81393 0.79680 0.24360 0.83271 0.93170 0.71716 0.09051 0.12242 0.15773 1.17421 0.81427 0.72582 0.70714 0.92460 0.92686 0.87481 0.22740 0.22871 0.14218 1.17421 0.81427 0.72582 0.70714 0.91082 0.93013 0.88532 0.20384 0.23297 0.16148 1.17456 0.81411 0.79873 0.21994 0.89145 0.87569 0.72430 0.05977 0.13614 0.15226 0.50567 0.22950 0.50567 0.22949 0.51371 0.25799 0.51283 0.26113 0.50987 0.24413 0.51283 0.26115 0.51371 0.25799 0.50988 0.24414 0.48568 0.16967 -1.4154 2.1151 0.0454 2.5455 -66.0139 -52.5999 -51.5061 -7.5300 1.9257 0.8359 -9.3073 4.1067 5.2006 -7.5300 1.9257 0.8359 -26.8149 -4.4582 0.2434 20.5810 -1.6913 4.3945 4.0264 -1.9776 -1.7041 -0.7685 -896.8374 -417.5609 -227.3769 3.4637 42.5602 -14.6215 6.1918 26.8928 1.6717 -203.1809 -166.7555 -109.0487 3.8234 11.6226 10.2959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:7,8,5,9,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.1,9.1/rA:18O1O1NCCC3CCC3HHHHHHHHH/rB:;;;s4;s1s3s4;s4;s4;s2s3s5;s5;s5;s7;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.691416 0.000000 2.362935 2.363683 0.000000 2.515852 3.707092 2.398838 0.000000 3.674774 2.510127 2.368005 1.557969 0.000000 1.251254 3.566083 1.412423 1.553325 2.450681 0.000000 3.090791 4.737132 3.478066 1.551068 2.586168 2.520581 0.000000 3.090236 4.739380 3.479764 1.551061 2.586243 2.520741 2.545372 0.000000 3.566495 1.251711 1.414117 2.482836 1.533457 2.377152 3.588451 3.590221 0.000000 4.400298 2.841173 3.115541 2.230873 1.104541 3.222781 2.613361 3.368210 2.158609 0.000000 4.399016 2.841816 3.115010 2.231025 1.104568 3.221788 3.369331 2.613625 2.158777 1.775094 0.000000 3.394540 4.531738 3.444996 2.210757 2.804220 2.792899 1.106276 3.520145 3.516089 2.542072 3.775191 0.000000 4.120261 5.253265 4.359891 2.192872 2.897010 3.491448 1.106261 2.783592 4.190643 2.690806 3.435191 1.792158 0.000000 2.845758 5.593954 3.966006 2.195155 3.538045 2.747596 1.104599 2.796147 4.392685 3.699330 4.276796 1.789538 1.794435 0.000000 4.119441 5.256373 4.361731 2.192907 2.897943 3.491559 2.782849 1.106247 4.193041 3.433952 2.693471 3.801848 2.562501 3.139632 0.000000 3.394846 4.535250 3.448265 2.210648 2.803507 2.793831 3.520075 1.106275 3.518815 3.773298 2.540073 4.387307 3.801928 3.818186 1.792186 0.000000 2.843937 5.595054 3.966366 2.195038 3.537899 2.746699 2.796977 1.104539 4.393358 4.276123 3.699295 3.818414 3.142174 2.593211 1.794532 1.789404 0.000000 2.688905 2.686997 1.024639 3.383565 3.353417 2.147905 4.376742 4.378675 2.148186 4.044117 4.043486 4.241927 5.317807 4.749544 5.319865 4.245873 4.749999 0.000000 2.4616634 1.3831853 1.1059681 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= 107 107 107 107 107 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 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= 2560 LenP2D= 9579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.51D-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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -438.439710699741 -438.518138373070 -0.078427673329 -438.612030774581 -0.093892401512 -438.101705346063 0.510325428519 -438.675247646783 -0.573542300720 -438.711541711101 -0.036294064318 -438.716183360679 -0.004641649577 -438.716328307436 -0.000144946757 -438.716332052457 -0.000003745021 -438.716289035034 0.000043017423 -438.716288722783 0.000000312250 -438.716289174526 -0.000000451742 -438.716289174649 -0.000000000123 -438.716289179234 -0.000000004585 -438.716289179392 -0.000000000158 -438.716289179403 -0.000000000011 -438.716289179422 -0.000000000019 -438.716289179 17 4.371236698555e+02 -1.946820710652e+03 6.099892447083e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18338114. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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. -5.56872562e-01 8.32161641e-01 1.78591762e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.054988979 -0.050116284 0.008223387 0.074146879 0.007473118 -0.008147442 -0.010430865 0.020564086 0.000088625 0.009138588 -0.005588730 -0.000699049 -0.005471622 0.010744840 0.000016020 0.058897270 0.041743433 -0.008235937 -0.009279231 0.000427800 0.008389760 -0.010862415 -0.000278651 -0.006241323 -0.059406514 -0.018720357 0.007189194 0.001128623 -0.003421449 0.000437853 0.001044225 -0.003434014 -0.000342919 0.004574772 -0.001282563 0.003482589 0.000026273 0.006076635 -0.001722624 -0.002441815 -0.002396332 -0.000687803 0.000316783 0.006211151 0.001079793 0.003756180 -0.001671514 -0.004220511 -0.002186778 -0.002324520 0.001403650 0.002038626 -0.004006649 -0.000013261 0.074146879 0.020073677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -438.724501530124 -438.724578640937 -0.000077110813 -438.724134177405 0.000444463532 -438.724976205519 -0.000842028113 -438.724992278963 -0.000016073444 -438.724993226960 -0.000000947997 -438.724954389297 0.000038837663 -438.724954342786 0.000000046511 -438.724954455052 -0.000000112266 -438.724954481495 -0.000000026443 -438.724954482634 -0.000000001139 -438.724954482732 -0.000000000097 -438.724954482752 -0.000000000020 -438.724954482748 0.000000000004 -438.724954483 14 4.366634237938e+02 -1.937405305026e+03 6.055551328563e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18337712. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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 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 -18.768610 -18.767962 -14.061999 -10.032631 -10.027685 -9.949497 -9.928112 -9.905650 -9.905604 -0.988781 -0.971819 -0.881847 -0.766599 -0.676220 -0.638528 -0.609437 -0.571277 -0.522840 -0.453686 -0.448066 -0.414950 -0.403891 -0.392753 -0.389914 -0.375496 -0.372845 -0.345247 -0.337813 -0.333455 -0.323922 -0.307186 -0.261960 -0.243169 -0.219027 -0.077252 -0.030355 0.051620 0.072863 0.087971 0.105210 0.107361 0.111018 0.115019 0.137783 0.145756 0.152147 0.171380 0.178894 0.182940 0.191753 0.201531 0.211900 0.247764 0.268138 0.275294 0.275356 0.293693 0.303138 0.323159 0.329909 0.350053 0.369828 0.382488 0.394506 0.408053 0.421500 0.423181 0.470282 0.495620 0.506716 0.522791 0.531129 0.599990 0.608227 0.653970 0.693195 0.717407 0.767211 0.785766 0.796200 0.841753 0.860847 0.866403 0.923381 0.935284 0.956652 0.969315 1.047509 1.057025 1.089221 1.111617 1.124618 1.133730 1.221420 1.259868 1.346136 1.373817 1.648844 1.700655 22.346438 22.436330 22.539633 22.614235 22.625020 22.656977 31.435769 41.521026 41.542342 29.116973 29.117195 22.043589 15.958131 15.956503 15.959192 15.954950 15.956432 15.956734 2.412825 2.659265 2.217924 1.455368 1.545000 1.337602 1.787868 1.540478 1.507386 1.468383 1.081131 1.283387 1.616033 2.026695 1.213862 1.326693 2.121377 1.184280 1.448044 1.283500 1.393058 1.541531 2.175947 2.270141 2.414237 2.218137 2.102174 1.402943 1.147006 1.138841 1.521345 1.200824 1.237568 1.216607 1.267884 1.534120 1.523265 1.490986 1.288101 1.117958 1.209287 1.400458 1.139147 2.409792 1.158721 1.434686 1.861488 1.409428 1.656435 1.089963 1.946030 2.829720 1.993715 1.250446 2.901835 2.166079 2.097940 1.820140 3.119980 3.347088 2.132158 2.013347 1.900394 2.036586 2.326342 2.437819 2.440187 2.107574 2.538709 2.631728 2.908359 2.896144 2.769191 2.948395 3.108623 3.171854 2.798395 2.804727 2.565272 2.689785 2.824844 2.681480 2.605652 2.609176 3.006384 2.582235 2.931930 3.723385 5.108895 5.180993 57.408300 57.403744 57.405626 57.398127 57.393762 57.377987 80.076540 105.844648 105.842823 4.366634237938D+02 PT294.500S Sat Dec 9 14:31:00 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C H H H H H H H H H -0.167643 -0.166573 -0.399956 0.256180 -0.576847 0.118874 -0.746019 -0.746014 0.153065 0.264824 0.264840 0.228294 0.226038 0.245999 0.226019 0.228296 0.245980 0.344644 0.00000 -9.94950 -9.92811 -9.90565 -9.90560 -0.98878 -0.97182 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13253 0.85914 0.97799 0.85018 1.18891 1.17708 1.00825 0.33967 0.30867 0.36256 1.13254 0.85915 0.97932 0.84697 1.04502 1.32131 1.00612 0.21125 0.43975 0.35780 1.15924 0.83102 0.83918 0.69892 0.98788 0.99584 1.12166 0.08491 0.18088 0.46840 1.17436 0.81404 0.72841 0.50047 0.86808 0.83504 0.87523 -0.03325 0.02473 -0.02108 1.17424 0.81416 0.72469 0.67748 0.85254 0.89735 0.94381 0.04489 0.16530 0.27706 1.17462 0.81396 0.79675 0.25562 0.82583 0.92361 0.70865 0.08460 0.12141 0.16607 1.17426 0.81429 0.72543 0.71482 0.91849 0.92161 0.86421 0.22230 0.22265 0.14197 1.17426 0.81429 0.72543 0.71484 0.90299 0.92520 0.87617 0.19944 0.22641 0.16103 1.17462 0.81414 0.79853 0.24275 0.87955 0.86726 0.71175 0.05097 0.14346 0.16119 0.50652 0.22666 0.50650 0.22662 0.51017 0.26716 0.50914 0.27029 0.50766 0.24575 0.50915 0.27032 0.51018 0.26721 0.50767 0.24568 0.48163 0.16658 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C H H H H H H H H H -0.204971 -0.199225 -0.367936 0.233968 -0.571517 0.128876 -0.720022 -0.720069 0.155789 0.266822 0.266881 0.222664 0.220570 0.246592 0.220529 0.222614 0.246647 0.351788 0.00000 -5.46545685e-01 8.17131892e-01 1.74497101e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3892 2.0769 0.0444 2.4991 -67.0269 -52.8510 -51.7515 -7.9502 2.0226 0.8781 -9.8171 4.3588 5.4583 -7.9502 2.0226 0.8781 -30.3756 -4.4647 0.2179 20.8301 -1.5606 4.7777 4.0881 -2.0003 -1.7206 -0.7947 -934.5608 -419.9710 -230.3291 2.1286 44.6341 -17.0485 6.4329 28.3440 1.6220 -208.4085 -172.7346 -110.0663 3.9722 12.1790 10.4699 0 -438.7249545 6.009E-9 5.646E-4 -7.2987976,3.240679,4.0581187,-5.9107886,1.5037804,0.6528185 C01 [X(C6H9N1O2)] -0.5465457 0.8171319 0.0174497 @ -0.000788394 -0.000989751 0.000123398 0.000109697 0.000088843 -0.000014082 -0.000265101 -0.000015518 0.000019488 0.000002899 -0.001414361 0.000028528 0.000554476 0.000430013 -0.000065626 0.001483358 0.002161253 -0.000217084 -0.000417291 0.000436485 0.000741755 -0.000551937 0.000365538 -0.000661498 -0.000716365 -0.000869727 0.000111272 0.000031079 -0.000098695 -0.000245736 0.000075708 -0.000094158 0.000232276 -0.000351442 0.000100493 -0.000400830 0.000234164 -0.000646968 -0.000100727 0.000473701 0.000111970 -0.000167923 0.000261095 -0.000647191 0.000108916 -0.000267287 0.000126247 0.000458751 0.000472666 0.000132210 0.000049939 -0.000341024 0.000823317 -0.000000817 118.0697 AuxInfo=1/0/N:7,8,5,9,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.1,9.1/rA:18O1O1NCCC3CCC3HHHHHHHHH/rB:;;;s4;s1s3s4;s4;s4;s2s3s5;s5;s5;s7;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000225678 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:7,8,5,9,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.1,9.1/rA:18O1O1NCCC3CCC3HHHHHHHHH/rB:;;;s4;s1s3s4;s4;s4;s2s3s5;s5;s5;s7;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32112.inp" -scrdir="/scratch/" chk=000225678-Freq.chk nprocshared=4 mem=3GB #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 000225678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 2 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| 0.002014 0.000551 0.007112 0.002747 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.394057e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 456.4617855356 108 252 108 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 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 0 118.0697 AuxInfo=1/0/N:7,8,5,9,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.1,9.1/rA:18O1O1NCCC3CCC3HHHHHHHHH/rB:;;;s4;s1s3s4;s4;s4;s2s3s5;s5;s5;s7;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.691416 0.000000 2.362935 2.363682 0.000000 2.515852 3.707092 2.398838 0.000000 3.674774 2.510127 2.368004 1.557969 0.000000 1.251254 3.566083 1.412423 1.553326 2.450681 0.000000 3.090791 4.737132 3.478066 1.551067 2.586168 2.520580 0.000000 3.090236 4.739380 3.479764 1.551061 2.586243 2.520741 2.545372 0.000000 3.566495 1.251712 1.414116 2.482836 1.533456 2.377152 3.588451 3.590220 0.000000 4.400298 2.841174 3.115540 2.230873 1.104541 3.222781 2.613361 3.368210 2.158608 0.000000 4.399016 2.841817 3.115009 2.231024 1.104568 3.221788 3.369330 2.613624 2.158777 1.775093 0.000000 3.394540 4.531738 3.444997 2.210756 2.804220 2.792899 1.106276 3.520145 3.516088 2.542072 3.775190 0.000000 4.120261 5.253265 4.359891 2.192871 2.897010 3.491448 1.106260 2.783592 4.190642 2.690806 3.435190 1.792157 0.000000 2.845757 5.593954 3.966006 2.195154 3.538044 2.747596 1.104598 2.796147 4.392684 3.699330 4.276795 1.789537 1.794434 0.000000 4.119442 5.256375 4.361732 2.192908 2.897944 3.491560 2.782849 1.106248 4.193041 3.433953 2.693471 3.801848 2.562501 3.139632 0.000000 3.394846 4.535250 3.448265 2.210648 2.803507 2.793832 3.520074 1.106274 3.518815 3.773298 2.540073 4.387307 3.801927 3.818185 1.792186 0.000000 2.843937 5.595055 3.966367 2.195038 3.537899 2.746699 2.796977 1.104540 4.393358 4.276123 3.699295 3.818413 3.142174 2.593211 1.794533 1.789404 0.000000 2.688906 2.686997 1.024640 3.383565 3.353417 2.147905 4.376743 4.378675 2.148187 4.044117 4.043486 4.241928 5.317807 4.749544 5.319866 4.245873 4.749999 0.000000 C6H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:7,8,5,9,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.1,9.1/rA:18O1O1NCCC3CCC3HHHHHHHHH/rB:;;;s4;s1s3s4;s4;s4;s2s3s5;s5;s5;s7;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; 2.4616635 1.3831852 1.1059680 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= 2560 LenP2D= 9579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.51D-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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -438.442451645300 -438.509848099244 -0.067396453944 -438.612004552788 -0.102156453544 -438.033279436228 0.578725116560 -438.682513247335 -0.649233811107 -438.714423101671 -0.031909854336 -438.724343073818 -0.009919972147 -438.724858341825 -0.000515268008 -438.724871175019 -0.000012833193 -438.724872257155 -0.000001082136 -438.724938998213 -0.000066741058 -438.724939088362 -0.000000090149 -438.724939079416 0.000000008946 -438.724939114904 -0.000000035487 -438.724939122462 -0.000000007559 -438.724939122571 -0.000000000109 -438.724939122591 -0.000000000019 -438.724939122595 -0.000000000005 -438.724939123 18 4.366635437242e+02 -1.937405569411e+03 6.055553010282e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18337892. IVT= 55054 IEndB= 55054 NGot= 402653184 MDV= 385272690 LenX= 385272690 LenY= 385260585 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18334609. 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= 4.41D-15 1.75D-09 XBig12= 1.47D+02 9.26D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.41D-15 1.75D-09 XBig12= 7.17D+01 1.89D+00. 54 vectors produced by pass 2 Test12= 4.41D-15 1.75D-09 XBig12= 1.86D-01 7.34D-02. 54 vectors produced by pass 3 Test12= 4.41D-15 1.75D-09 XBig12= 6.37D-05 1.05D-03. 32 vectors produced by pass 4 Test12= 4.41D-15 1.75D-09 XBig12= 8.98D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 4.41D-15 1.75D-09 XBig12= 7.97D-13 2.06D-07. 2 vectors produced by pass 6 Test12= 4.41D-15 1.75D-09 XBig12= 2.20D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 254 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.017 5.034 74.764 -0.004 0.004 55.954 173.618 30.891 135.078 -0.012 0.005 84.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT383.900S Sat Dec 9 14:32:48 2017 -18.76861 -18.76796 -14.06199 -10.03262 -10.02768 -9.94950 -9.92810 -9.90565 -9.90560 -0.98878 -0.97182 -0.88184 -0.76660 -0.67622 -0.63853 -0.60944 -0.57127 -0.52284 -0.45368 -0.44806 -0.41495 -0.40389 -0.39275 -0.38991 -0.37549 -0.37284 -0.34525 -0.33781 -0.33346 -0.32392 -0.30719 -0.26196 -0.24316 -0.21902 -0.07725 -0.03035 0.05163 0.07286 0.08797 0.10521 0.10737 0.11103 0.11503 0.13779 0.14576 0.15215 0.17138 0.17890 0.18295 0.19177 0.20154 0.21191 0.24777 0.26815 0.27531 0.27535 0.29370 0.30313 0.32318 0.32992 0.35005 0.36983 0.38255 0.39451 0.40808 0.42151 0.42319 0.47028 0.49562 0.50672 0.52280 0.53114 0.59998 0.60822 0.65397 0.69321 0.71741 0.76722 0.78574 0.79622 0.84174 0.86087 0.86641 0.92339 0.93529 0.95664 0.96932 1.04751 1.05703 1.08922 1.11163 1.12462 1.13374 1.22142 1.25987 1.34612 1.37382 1.64886 1.70064 22.34644 22.43633 22.53964 22.61423 22.62502 22.65698 31.43577 41.52103 41.54234 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C H H H H H H H H H -0.204984 -0.199251 -0.367989 0.233750 -0.571449 0.129063 -0.719947 -0.719993 0.155775 0.266793 0.266852 0.222656 0.220561 0.246598 0.220522 0.222602 0.246651 0.351789 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.204984 -0.199251 -0.016200 0.233750 -0.037804 0.129063 -0.030131 -0.030218 0.155775 0.00000 6.16283256e-01 -7.66152275e-01 1.13042413e-04 9.10173983e+01 5.03373686e+00 7.47639909e+01 -3.73430444e-03 3.75976043e-03 5.59539461e+01 -0.0008 -0.0007 -0.0006 2.0050 10.3928 16.0137 34.0392 147.7935 216.1387 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 32.0069 147.7859 216.1341 238.3506 259.7397 286.4359 314.0620 368.4875 375.4839 531.5126 542.0062 574.1591 615.1799 705.5659 713.0981 770.0726 864.4853 896.7250 901.9048 955.7548 977.3917 1019.7520 1106.1773 1119.1665 1204.0573 1228.9737 1233.5324 1252.6953 1298.7899 1326.3015 1383.2406 1401.8081 1444.2453 1463.9339 1471.8219 1481.8791 1490.0317 1664.4544 1701.9227 2974.6974 2976.5587 3017.2092 3067.9635 3072.4812 3073.1388 3085.8076 3089.4592 3531.2196 3.1048 8.9689 2.9866 1.0464 1.3795 2.2180 2.4181 1.9664 5.8451 2.7315 4.0497 4.1395 7.9167 2.6672 4.2185 1.6805 3.4547 2.3706 1.9473 1.3804 1.7883 1.3429 1.5845 2.9030 1.9449 2.0862 3.1482 5.5021 2.3659 1.7484 1.1830 1.1994 1.0821 1.0460 1.0493 1.0560 1.0579 7.5225 12.3223 1.0351 1.0358 1.0614 1.1010 1.0998 1.1016 1.1003 1.0996 1.0790 0.0019 0.1154 0.0822 0.0350 0.0548 0.1072 0.1405 0.1573 0.4855 0.4546 0.7009 0.8040 1.7652 0.7823 1.2639 0.5872 1.5212 1.1231 0.9333 0.7429 1.0065 0.8228 1.1423 2.1423 1.6613 1.8565 2.8224 5.0871 2.3514 1.8121 1.3336 1.3886 1.3298 1.3208 1.3393 1.3663 1.3839 12.2789 21.0292 5.3964 5.4068 5.6931 6.1059 6.1173 6.1294 6.1732 6.1835 7.9269 0.2374 11.6582 0.0969 0.0068 1.8144 4.6915 0.8878 0.5782 15.2511 2.4831 19.3181 2.1324 2.8602 21.9763 13.7644 113.3376 5.2205 10.1665 4.5197 1.4089 3.0825 0.2168 1.7189 129.3998 47.2595 2.2508 54.3613 118.8166 26.4328 15.7415 16.6319 19.5772 16.6513 2.7707 6.3062 14.0586 13.3024 627.1840 60.0974 29.2682 15.1468 6.7182 10.6602 38.4233 8.0278 4.0333 29.3789 45.5178 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.11 0.00 0.00 0.18 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.22 0.00 0.00 -0.06 -0.17 -0.01 0.06 0.17 0.01 0.06 0.00 0.00 0.04 0.01 -0.23 -0.38 -0.01 0.23 -0.38 -0.30 -0.02 -0.02 -0.17 0.00 0.10 -0.18 0.00 0.19 0.17 0.00 0.10 0.30 0.02 -0.02 0.18 0.00 0.19 0.00 0.00 0.16 0.00 0.00 0.36 0.00 0.00 0.35 0.00 0.00 -0.56 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.07 -0.01 0.02 -0.02 0.01 -0.02 -0.02 0.00 0.00 -0.07 -0.02 0.00 -0.04 0.02 -0.01 -0.04 -0.03 -0.03 -0.03 0.05 0.03 -0.03 -0.05 0.07 0.01 -0.05 -0.03 -0.03 0.03 0.03 -0.03 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