Gaussian 09 GINC-KIMIK2026 CBGUSER 000012349 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 122.0584 0 1 AuxInfo=1/0/N:8,7,5,6,9,4,3,1,2/CRV:5.3,7.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s1;s2s5;s1;s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2807.inp" -scrdir="/scratch/" chk=000012349.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 000012349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 2 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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 5 7 6 9 9 9 19 20 6 10 11 12 13 8 14 15 16 17 18 1.4225 1.4208 1.4226 1.3684 1.2265 1.3729 1.0145 1.0144 1.5166 1.0968 1.0969 1.0968 1.0968 1.5138 1.0958 1.0956 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 9 9 19 1 1 1 6 6 10 2 2 2 5 5 12 1 1 1 8 8 14 7 7 7 16 16 17 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 9 19 20 20 6 10 11 10 11 11 5 12 13 12 13 13 8 14 15 14 15 15 16 17 18 17 18 18 3 4 4 111.4922 116.0767 121.384 121.392 117.224 109.0449 110.1106 110.2408 109.9366 109.8357 107.6606 109.0441 110.0322 110.1037 109.8433 109.8555 107.9513 109.0037 109.7778 109.7735 109.6502 109.6806 108.9437 110.9497 110.6202 110.6203 108.8262 108.813 106.8973 124.9424 110.7575 124.3002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 9 9 9 6 6 19 19 20 20 1 1 1 10 10 10 11 11 11 1 1 1 14 14 14 15 15 15 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 7 7 7 6 6 6 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 10 11 8 14 15 5 12 13 3 4 2 3 2 3 2 12 13 2 12 13 2 12 13 16 17 18 16 17 18 16 17 18 179.0353 -60.2646 58.3788 179.9917 -59.8894 59.8381 -179.9968 -59.4604 59.4076 -0.0015 -179.9978 -0.0039 179.9998 -179.997 0.0067 179.1265 58.4741 -60.1258 58.3197 -62.3326 179.0674 -59.969 179.3787 60.7787 179.9859 -59.1333 59.1217 59.7883 -179.3309 -61.076 -59.8032 61.0776 179.3325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 120 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= 2693 LenP2D= 9409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.87D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00545 0.00583 0.01390 0.01393 0.01417 0.02050 0.02050 0.02070 0.02109 0.05052 0.05434 0.05646 0.05649 0.05769 0.05804 0.05853 0.05959 0.10919 0.11008 0.11236 0.13458 0.13463 0.13630 0.15654 0.16000 0.16025 0.16052 0.16229 0.19719 0.22027 0.22071 0.23325 0.25000 0.25131 0.25960 0.30699 0.30993 0.33835 0.34034 0.34038 0.34046 0.34153 0.34168 0.34237 0.34380 0.34509 0.37875 0.42259 0.42328 0.45240 0.45363 0.50296 0.50832 0.93140 RFO step: Lambda=-1.11184544D-05. 1 2 3 0.00351870 0.00000832 0.00000000 0.00000466 0.00000119 0.00000119 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 A31 A32 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 2.76552 2.77856 2.80071 2.66407 2.37450 2.60534 1.92107 1.91968 2.88805 2.10226 2.10230 2.08633 2.08627 2.88796 2.10563 2.10563 2.08975 2.08563 2.08565 1.96558 2.00645 2.10443 2.06548 2.11327 1.84550 1.93781 1.93769 1.92631 1.92711 1.88976 1.84166 1.92007 1.91978 1.94364 1.94489 1.89366 1.87748 1.91430 1.91458 1.93902 1.93883 1.87981 1.92682 1.92735 1.92734 1.89531 1.89530 1.89083 2.17170 1.90832 2.20317 3.13336 -1.06031 1.04294 3.14122 -1.03101 1.03033 3.14101 -1.04376 1.04126 0.00030 3.14111 0.00022 3.14101 -3.14100 -0.00021 3.13543 1.05257 -1.06457 1.03836 -1.04450 3.12155 -1.05040 -3.13326 1.03279 3.14062 -1.04641 1.04448 1.04526 3.14141 -1.05088 -1.04698 1.04917 3.14006 -0.00011 -0.00005 0.00041 -0.00027 -0.00192 -0.00016 0.00012 -0.00015 -0.00059 -0.00037 -0.00037 -0.00022 -0.00023 -0.00031 -0.00050 -0.00050 -0.00035 -0.00010 -0.00010 -0.00081 -0.00037 0.00009 0.00036 -0.00044 0.00007 -0.00011 -0.00009 0.00006 0.00002 0.00005 -0.00013 -0.00008 -0.00005 0.00012 0.00007 0.00006 -0.00008 0.00001 0.00000 -0.00005 -0.00004 0.00016 0.00005 0.00010 0.00010 -0.00005 -0.00005 -0.00016 0.00033 -0.00037 0.00005 0.00001 0.00006 -0.00001 0.00000 -0.00010 0.00010 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00003 -0.00003 0.00002 0.00000 0.00011 -0.00010 0.00006 0.00017 -0.00004 -0.00005 0.00005 -0.00015 0.00000 0.00004 -0.00003 0.00007 0.00011 0.00004 -0.00007 -0.00004 -0.00011 0.00108 0.00111 0.00192 0.00096 -0.00002 -0.00024 -0.00009 -0.00002 -0.00029 -0.00036 -0.00036 -0.00033 -0.00033 -0.00024 -0.00025 -0.00026 0.00004 -0.00021 -0.00021 -0.00055 -0.00117 -0.00063 -0.00009 0.00072 0.00041 -0.00048 -0.00046 -0.00001 -0.00002 0.00054 0.00007 -0.00066 -0.00063 0.00019 0.00016 0.00081 -0.00003 -0.00049 -0.00050 0.00035 0.00034 0.00030 0.00049 -0.00032 -0.00032 -0.00005 -0.00005 0.00024 -0.00035 0.00031 0.00004 0.00035 0.00033 0.00038 -0.00002 0.00009 -0.00013 -0.00003 -0.00012 0.00007 0.00005 -0.00008 0.00005 -0.00007 0.00007 -0.00006 0.00033 0.00098 -0.00029 0.00067 0.00132 0.00005 0.00002 0.00067 -0.00060 -0.00002 0.00004 -0.00007 0.00039 0.00044 0.00033 -0.00044 -0.00039 -0.00050 -0.00026 -0.00003 0.00097 -0.00051 -0.00196 -0.00018 0.00035 -0.00035 -0.00187 -0.00087 -0.00088 -0.00051 -0.00051 -0.00082 -0.00128 -0.00128 -0.00100 -0.00013 -0.00013 -0.00311 -0.00120 0.00078 0.00211 -0.00289 -0.00041 -0.00091 -0.00083 0.00076 0.00044 0.00092 -0.00154 -0.00118 -0.00102 0.00127 0.00086 0.00147 -0.00099 -0.00024 -0.00029 -0.00038 -0.00032 0.00219 0.00040 0.00068 0.00065 -0.00013 -0.00015 -0.00150 0.00152 -0.00190 0.00039 0.00152 0.00169 0.00169 -0.00006 -0.00126 0.00109 -0.00017 -0.00019 0.00025 -0.00133 0.00168 -0.00144 0.00164 -0.00181 0.00127 0.00126 0.00292 -0.00044 0.00218 0.00384 0.00048 0.00025 0.00192 -0.00144 0.00003 0.00056 -0.00046 0.00117 0.00170 0.00067 -0.00113 -0.00060 -0.00162 0.00083 0.00108 0.00289 0.00045 -0.00197 -0.00042 0.00026 -0.00037 -0.00216 -0.00123 -0.00124 -0.00083 -0.00084 -0.00106 -0.00154 -0.00154 -0.00096 -0.00033 -0.00034 -0.00367 -0.00237 0.00015 0.00202 -0.00217 -0.00001 -0.00140 -0.00129 0.00076 0.00042 0.00146 -0.00147 -0.00184 -0.00165 0.00145 0.00102 0.00227 -0.00101 -0.00072 -0.00079 -0.00004 0.00001 0.00249 0.00089 0.00036 0.00033 -0.00018 -0.00019 -0.00126 0.00117 -0.00160 0.00043 0.00187 0.00202 0.00207 -0.00009 -0.00117 0.00097 -0.00020 -0.00031 0.00032 -0.00129 0.00160 -0.00139 0.00156 -0.00174 0.00121 0.00159 0.00391 -0.00073 0.00285 0.00517 0.00053 0.00027 0.00259 -0.00205 0.00002 0.00060 -0.00053 0.00156 0.00214 0.00101 -0.00157 -0.00099 -0.00212 2.76635 2.77965 2.80360 2.66452 2.37253 2.60493 1.92133 1.91931 2.88589 2.10103 2.10106 2.08550 2.08542 2.88690 2.10409 2.10409 2.08879 2.08530 2.08531 1.96191 2.00408 2.10458 2.06750 2.11111 1.84549 1.93642 1.93640 1.92706 1.92753 1.89123 1.84020 1.91823 1.91813 1.94509 1.94590 1.89593 1.87646 1.91358 1.91379 1.93898 1.93885 1.88230 1.92771 1.92770 1.92767 1.89513 1.89511 1.88956 2.17286 1.90672 2.20360 3.13523 -1.05828 1.04501 3.14113 -1.03218 1.03130 3.14081 -1.04407 1.04158 -0.00099 -3.14047 -0.00117 -3.14061 3.14045 0.00100 3.13702 1.05647 -1.06530 1.04121 -1.03933 3.12208 -1.05013 -3.13067 1.03074 3.14064 -1.04582 1.04395 1.04682 -3.13963 -1.04987 -1.04855 1.04818 3.13795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001916 0.000292 0.008404 0.003518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.080264e-05 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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 5 7 6 9 9 9 19 20 6 10 11 12 13 8 14 15 16 17 18 1.4635 1.4704 1.4821 1.4098 1.2565 1.3787 1.0166 1.0158 1.5283 1.1125 1.1125 1.104 1.104 1.5282 1.1143 1.1143 1.1058 1.1037 1.1037 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0019|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 5 6 9 9 19 1 1 1 6 6 10 2 2 2 5 5 12 1 1 1 8 8 14 7 7 7 16 16 17 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 9 19 20 20 6 10 11 10 11 11 5 12 13 12 13 13 8 14 15 14 15 15 16 17 18 17 18 18 3 4 4 112.6192 114.961 120.5751 118.3432 121.0816 105.7391 111.0284 111.0214 110.3692 110.4153 108.2754 105.5196 110.0117 109.9953 111.3624 111.4338 108.499 107.5714 109.6815 109.6972 111.0975 111.0869 107.7052 110.3986 110.4288 110.4282 108.5932 108.5929 108.3363 124.429 109.3386 126.2324 -DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-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 7 7 7 5 5 5 9 9 9 6 6 19 19 20 20 1 1 1 10 10 10 11 11 11 1 1 1 14 14 14 15 15 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 5 5 5 7 7 7 6 6 6 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 6 10 11 8 14 15 5 12 13 3 4 2 3 2 3 2 12 13 2 12 13 2 12 13 16 17 18 16 17 18 16 17 179.5284 -60.751 59.7563 179.9786 -59.0728 59.0337 179.9666 -59.803 59.66 0.0173 -180.0276 0.0127 -180.0332 180.034 -0.0119 179.6468 60.3076 -60.9951 59.4938 -59.8455 178.8518 -60.1834 -179.5227 59.1746 179.9443 -59.9551 59.8444 59.8892 -180.0102 -60.2107 -59.9877 60.1129 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 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-0.48764 0.01669 -1.75596 -1.03758 -0.04718 0.56434 0.13672 -0.15639 -0.00020 -0.62484 -1.45951 -0.48974 0.22592 0.02796 0.04810 0.58315 -0.00740 0.21688 -0.00916 -0.38539 0.03606 0.01911 0.19335 -0.37951 0.91738 -0.24599 -0.02331 0.03410 -0.01950 -0.01148 0.00678 -0.01981 -0.01037 -0.01481 -0.00329 -0.01898 0.00064 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13228 0.85947 0.93867 0.89796 0.95215 1.13716 1.36411 0.12618 0.37470 0.46963 1.13222 0.85949 0.94183 0.85611 0.98221 1.19794 1.29905 0.13819 0.39027 0.46842 1.13246 0.85926 0.97156 0.83527 1.28938 1.05010 1.06990 0.44117 0.21536 0.39678 1.15905 0.83139 0.82249 0.70370 0.97265 0.97859 1.21344 0.19936 0.18876 0.55274 1.17431 0.81416 0.74707 0.58012 0.78767 0.86569 0.97409 0.01714 0.11277 0.19758 1.17430 0.81418 0.74850 0.59103 0.75708 0.87199 0.99891 0.02045 0.08980 0.21856 1.17435 0.81424 0.74974 0.56178 0.77494 0.87718 0.96583 0.00429 0.10821 0.17797 1.17419 0.81433 0.72794 0.66928 0.89103 0.90561 0.93839 0.15457 0.17435 0.23874 1.17446 0.81443 0.80243 0.10276 0.82898 0.87536 0.79406 0.10159 0.07781 0.14811 0.52064 0.28178 0.52069 0.28296 0.51505 0.24930 0.51518 0.24955 0.52271 0.28900 0.52279 0.28920 0.51282 0.28171 0.51232 0.25751 0.51231 0.25751 0.49118 0.18215 0.48891 0.17091 -0.2623 -4.0501 -0.0243 4.0586 -40.6627 -56.7506 -54.3181 -7.5008 0.1526 -0.0212 9.9144 -6.1734 -3.7410 -7.5008 0.1526 -0.0212 66.7568 -8.4401 0.0052 5.1527 -45.2924 0.1209 4.4008 2.9932 0.1066 -0.0087 -2165.2731 -218.1138 -75.9741 -108.7117 1.6696 -32.6900 -0.2720 -0.3243 0.0799 -479.7655 -470.1938 -47.4410 -0.2150 0.2269 7.7335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:8,7,5,6,9,4,3,1,2/CRV:5.3,7.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s1;s2s5;s1;s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.665671 0.000000 5.067639 2.359951 0.000000 5.931937 2.274968 2.351068 0.000000 1.463451 2.396728 4.253587 4.661030 0.000000 2.385524 1.482074 2.762761 3.633516 1.528288 0.000000 1.470353 4.834977 6.479609 7.102090 2.441065 3.737591 0.000000 2.419549 6.074976 7.400678 8.346530 3.755895 4.794179 1.528244 0.000000 4.816047 1.409765 1.256531 1.378688 3.707542 2.438734 6.105377 7.230982 0.000000 2.132522 2.638277 4.666554 4.745422 1.112466 2.181008 2.727456 4.115556 3.974357 0.000000 2.132453 2.644848 4.668684 4.753033 1.112489 2.181612 2.719560 4.111035 3.979320 1.803165 0.000000 2.650164 2.129636 2.734024 3.979150 2.187192 1.104039 4.039412 4.901720 2.720665 2.537534 3.108638 0.000000 2.656917 2.129402 2.732088 3.978501 2.188061 1.104004 4.039832 4.906115 2.719346 3.108733 2.535039 1.791979 0.000000 2.122982 4.996429 6.794629 7.203614 2.696207 4.073657 1.114251 2.191572 6.311442 3.088109 2.496114 4.626129 4.260646 0.000000 2.123181 4.997554 6.802148 7.204255 2.696142 4.079092 1.114252 2.191438 6.315190 2.504907 3.075408 4.271681 4.631229 1.799521 0.000000 3.391641 6.976663 8.439003 9.250631 4.598529 5.775418 2.176357 1.105848 8.195941 4.831706 4.824230 5.924640 5.926073 2.536151 2.536622 0.000000 2.672080 6.233520 7.358522 8.467539 4.047399 4.893245 2.175100 1.103668 7.297888 4.291540 4.650437 4.748870 5.082282 3.107712 2.536774 1.794235 0.000000 2.671168 6.231973 7.350575 8.466327 4.046962 4.887894 2.175100 1.103680 7.293847 4.653906 4.291221 5.067369 4.747919 2.537557 3.107623 1.794242 1.789583 0.000000 5.996146 2.406045 3.244860 1.016585 4.609363 3.884229 7.012876 8.363523 2.088080 4.554253 4.563914 4.359359 4.359291 7.023666 7.021063 9.187951 8.559392 8.561019 0.000000 6.832053 3.219653 2.606393 1.015849 5.616376 4.480561 8.053283 9.251597 2.064594 5.722172 5.729281 4.717541 4.716780 8.174739 8.176386 10.184414 9.332596 9.330421 1.769653 0.000000 6.5164837 0.4834213 0.4553093 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= 110 110 110 110 110 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 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= 2689 LenP2D= 9357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.68D-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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -476.727279521928 -476.679396320858 0.047883201070 -476.886245007020 -0.206848686162 -476.895896653759 -0.009651646739 -476.946879818893 -0.050983165134 -476.962876632566 -0.015996813674 -476.963839674723 -0.000963042156 -476.963878156501 -0.000038481779 -476.963880883722 -0.000002727221 -476.963994029771 -0.000113146049 -476.963993849746 0.000000180025 -476.963994133501 -0.000000283755 -476.963994135702 -0.000000002201 -476.963994145418 -0.000000009716 -476.963994145734 -0.000000000316 -476.963994145742 -0.000000000007 -476.963994145747 -0.000000000005 -476.963994146 17 4.754105760995e+02 -2.028992518728e+03 6.209516943022e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21033526. 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. -1.03187918e-01 -1.59342525e+00 -9.54265814e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.008133179 0.029139362 0.000265153 -0.000538308 -0.035133650 0.000030505 0.002318147 0.045865731 -0.000190609 0.006399394 -0.016230472 0.000085312 0.014592071 -0.011745065 0.000024275 -0.022222438 0.022839944 0.000105852 -0.018473811 -0.002228185 -0.000140446 -0.000184714 0.006296012 0.000142715 0.020482456 -0.020465815 0.000113175 0.001712957 -0.007560888 0.008467141 0.001354613 -0.007386794 -0.008573211 -0.000399530 0.004997818 0.003771157 -0.000236116 0.004963256 -0.003780128 -0.000428333 -0.009334703 -0.008336754 -0.000543447 -0.009737785 0.008002766 -0.005961743 -0.003699366 -0.000094592 -0.000387828 0.002394920 0.005778039 -0.000314007 0.002626429 -0.005643402 -0.003816892 -0.002426072 0.000002932 -0.001485649 0.006825324 -0.000029880 0.045865731 0.011551917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -476.972645375025 -476.972792744927 -0.000147369901 -476.972773587061 0.000019157866 -476.972816620505 -0.000043033444 -476.972818562593 -0.000001942088 -476.972896060856 -0.000077498263 -476.972896053381 0.000000007475 -476.972896133897 -0.000000080517 -476.972896151032 -0.000000017134 -476.972896159247 -0.000000008216 -476.972896159826 -0.000000000578 -476.972896159834 -0.000000000009 -476.972896159835 -0.000000000001 -476.972896160 13 4.747708847467e+02 -2.013701244045e+03 6.138448629221e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21032021. 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 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 -18.798149 -18.761803 -18.742939 -14.027472 -10.047389 -9.949350 -9.945576 -9.944402 -9.886044 -1.003766 -0.932773 -0.922036 -0.838101 -0.706997 -0.663466 -0.581167 -0.544716 -0.533259 -0.506170 -0.464862 -0.444021 -0.426273 -0.413634 -0.392731 -0.384134 -0.375178 -0.338060 -0.337249 -0.328326 -0.307374 -0.304370 -0.267744 -0.246281 -0.235751 -0.225357 -0.205037 -0.004276 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13240 0.85938 0.94435 0.91745 0.93403 1.11329 1.36081 0.15508 0.38373 0.47877 1.13237 0.85937 0.94769 0.88596 0.96320 1.16687 1.29518 0.17412 0.40003 0.48130 1.13253 0.85920 0.97478 0.84985 1.28387 1.02558 1.07202 0.44934 0.22515 0.40644 1.15906 0.83139 0.82265 0.70967 0.97181 0.97712 1.20903 0.19928 0.18989 0.54789 1.17440 0.81417 0.74639 0.60326 0.76580 0.85967 0.96331 0.02209 0.10937 0.20404 1.17442 0.81415 0.75065 0.61299 0.72893 0.86155 0.99178 0.02544 0.08713 0.22151 1.17444 0.81426 0.74806 0.58747 0.75045 0.87006 0.95207 0.01315 0.11183 0.18171 1.17423 0.81435 0.72703 0.67913 0.88513 0.89604 0.93449 0.15674 0.16814 0.23958 1.17457 0.81445 0.80437 0.12682 0.81441 0.86290 0.77623 0.09875 0.06840 0.15755 0.51318 0.28810 0.51321 0.28858 0.51115 0.24887 0.51120 0.24894 0.51475 0.29711 0.51476 0.29724 0.50798 0.28971 0.50861 0.26167 0.50860 0.26165 0.48770 0.17806 0.48782 0.17127 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C H H H H H H H H H H H -0.279282 -0.306094 -0.278763 -0.617802 -0.262507 -0.268557 -0.203500 -0.674870 0.301550 0.198719 0.198209 0.239985 0.239859 0.188134 0.188005 0.202306 0.229712 0.229745 0.334241 0.340910 0.00000 -1.15435927e-01 -1.59839178e+00 -1.01621069e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2934 -4.0627 -0.0258 4.0734 -39.7080 -56.5335 -54.5266 -7.5793 0.0527 -0.0190 10.5480 -6.2774 -4.2706 -7.5793 0.0527 -0.0190 65.5515 -9.0936 0.0561 3.7762 -45.6497 -0.0849 3.7546 3.0229 -0.0051 -0.0334 -2195.1525 -229.7063 -77.0338 -110.4085 0.0877 -35.8066 -0.4760 -0.6725 -0.2151 -493.2294 -481.1808 -48.9808 -0.1900 -0.2564 7.1670 0 -476.9728962 3.601E-9 4.974E-4 7.842198,-4.6671183,-3.1750797,-5.6350552,0.0392006,-0.0141149 C01[X(C5H11N1O3)] -0.1154359 -1.5983918 -0.0101621 @ -0.000003433 0.000380068 -0.000030604 0.000664141 -0.000590823 -0.000029330 -0.000074638 -0.001916752 -0.000045665 -0.000401158 0.000681373 -0.000024764 0.000596333 -0.000490303 -0.000000437 -0.001117733 0.000650273 0.000002336 -0.000131367 -0.001051173 0.000010590 0.000048237 -0.000489159 -0.000007721 -0.000196362 0.002082440 0.000111852 -0.000144413 0.000295571 -0.000239950 -0.000094574 0.000304788 0.000241647 0.000174127 -0.000255451 -0.000093538 0.000126702 -0.000251782 0.000097239 0.000039199 0.000468540 0.000276189 0.000047998 0.000475057 -0.000263947 0.000286706 0.000212010 0.000003442 -0.000032571 0.000057224 -0.000155691 -0.000033363 0.000049561 0.000156981 0.000248264 -0.000171102 -0.000001824 -0.000002095 -0.000440363 -0.000006803 122.0584 AuxInfo=1/0/N:8,7,5,6,9,4,3,1,2/CRV:5.3,7.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s1;s2s5;s1;s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000012349 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.0584 0 1 AuxInfo=1/0/N:8,7,5,6,9,4,3,1,2/CRV:5.3,7.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s1;s2s5;s1;s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23376.inp" -scrdir="/scratch/" chk=000012349-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 000012349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 2 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| 0.002081 0.000497 0.014779 0.006908 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.372520e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 448.1125825281 112 260 112 36 36 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 0 122.0584 AuxInfo=1/0/N:8,7,5,6,9,4,3,1,2/CRV:5.3,7.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s1;s2s5;s1;s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.665672 0.000000 5.067640 2.359952 0.000000 5.931938 2.274968 2.351068 0.000000 1.463450 2.396729 4.253588 4.661030 0.000000 2.385525 1.482075 2.762762 3.633516 1.528288 0.000000 1.470352 4.834977 6.479609 7.102090 2.441065 3.737590 0.000000 2.419548 6.074976 7.400679 8.346530 3.755895 4.794179 1.528244 0.000000 4.816048 1.409765 1.256532 1.378688 3.707542 2.438734 6.105377 7.230982 0.000000 2.132521 2.638277 4.666555 4.745422 1.112466 2.181007 2.727455 4.115555 3.974357 0.000000 2.132453 2.644848 4.668684 4.753033 1.112488 2.181611 2.719560 4.111035 3.979320 1.803165 0.000000 2.650165 2.129636 2.734024 3.979151 2.187193 1.104040 4.039412 4.901720 2.720666 2.537534 3.108638 0.000000 2.656918 2.129402 2.732088 3.978501 2.188061 1.104004 4.039831 4.906115 2.719346 3.108732 2.535039 1.791979 0.000000 2.122981 4.996429 6.794629 7.203613 2.696206 4.073656 1.114252 2.191572 6.311441 3.088109 2.496114 4.626128 4.260645 0.000000 2.123180 4.997554 6.802147 7.204255 2.696142 4.079091 1.114252 2.191438 6.315189 2.504907 3.075408 4.271680 4.631229 1.799522 0.000000 3.391640 6.976663 8.439003 9.250631 4.598528 5.775418 2.176357 1.105847 8.195940 4.831706 4.824230 5.924639 5.926073 2.536151 2.536623 0.000000 2.672080 6.233521 7.358523 8.467539 4.047400 4.893245 2.175100 1.103668 7.297888 4.291540 4.650437 4.748870 5.082282 3.107713 2.536774 1.794235 0.000000 2.671168 6.231973 7.350576 8.466327 4.046962 4.887894 2.175100 1.103680 7.293847 4.653905 4.291221 5.067369 4.747919 2.537557 3.107623 1.794241 1.789583 0.000000 5.996147 2.406046 3.244860 1.016585 4.609364 3.884230 7.012876 8.363523 2.088080 4.554254 4.563914 4.359360 4.359292 7.023666 7.021063 9.187952 8.559393 8.561020 0.000000 6.832053 3.219653 2.606393 1.015849 5.616376 4.480562 8.053283 9.251597 2.064594 5.722172 5.729281 4.717541 4.716780 8.174738 8.176386 10.184414 9.332597 9.330421 1.769653 0.000000 C5H11NO3 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 0 122.0584 AuxInfo=1/0/N:8,7,5,6,9,4,3,1,2/CRV:5.3,7.1/rA:20OOO1NCCCCC3HHHHHHHHHHH/rB:;;;s1;s2s5;s1;s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 6.5164813 0.4834213 0.4553093 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= 2689 LenP2D= 9357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.68D-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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -476.742627760718 -476.658391206112 0.084236554606 -476.882560996782 -0.224169790670 -476.911428485414 -0.028867488632 -476.951513391901 -0.040084906487 -476.971424986681 -0.019911594781 -476.972746596775 -0.001321610093 -476.972807763479 -0.000061166704 -476.972813943300 -0.000006179821 -476.972815488867 -0.000001545567 -476.972897532061 -0.000082043194 -476.972897592532 -0.000000060471 -476.972897576748 0.000000015784 -476.972897609890 -0.000000033142 -476.972897612701 -0.000000002811 -476.972897612721 -0.000000000020 -476.972897612719 0.000000000002 -476.972897613 17 4.747708751030e+02 -2.013701193715e+03 6.138448384712e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21032209. IVT= 57754 IEndB= 57754 NGot= 402653184 MDV= 382570475 LenX= 382570475 LenY= 382557490 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21024231. 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= 4.34D-15 1.59D-09 XBig12= 8.34D+01 4.76D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.34D-15 1.59D-09 XBig12= 5.38D+01 2.40D+00. 60 vectors produced by pass 2 Test12= 4.34D-15 1.59D-09 XBig12= 4.25D-01 1.17D-01. 60 vectors produced by pass 3 Test12= 4.34D-15 1.59D-09 XBig12= 1.65D-04 1.97D-03. 31 vectors produced by pass 4 Test12= 4.34D-15 1.59D-09 XBig12= 1.01D-08 1.37D-05. 4 vectors produced by pass 5 Test12= 4.34D-15 1.59D-09 XBig12= 5.74D-13 9.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 275 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.525 2.898 69.079 0.031 0.022 50.833 125.488 2.133 129.779 0.056 0.058 77.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT352.400S 2017-04-22T10:39:26.000+02:00 -18.79815 -18.76180 -18.74294 -14.02747 -10.04739 -9.94935 -9.94558 -9.94440 -9.88604 -1.00377 -0.93277 -0.92204 -0.83810 -0.70700 -0.66347 -0.58117 -0.54472 -0.53326 -0.50617 -0.46486 -0.44402 -0.42627 -0.41363 -0.39273 -0.38413 -0.37518 -0.33806 -0.33725 -0.32833 -0.30737 -0.30437 -0.26774 -0.24628 -0.23575 -0.22536 -0.20504 -0.00428 0.02491 0.06435 0.08882 0.09391 0.10331 0.10728 0.12754 0.13546 0.14998 0.15882 0.15969 0.17516 0.17831 0.18807 0.19136 0.21238 0.22987 0.23929 0.25544 0.25649 0.26806 0.27971 0.27985 0.29891 0.32179 0.33264 0.33424 0.35559 0.37402 0.39859 0.42089 0.44269 0.46486 0.48214 0.49468 0.50740 0.55628 0.60817 0.71053 0.71064 0.79293 0.82344 0.82926 0.83642 0.84559 0.85721 0.86469 0.89989 0.92760 0.94334 0.95597 1.00024 1.00787 1.01367 1.07678 1.07826 1.10886 1.13138 1.13321 1.19299 1.24413 1.32358 1.35376 1.64211 1.69670 1.74848 22.34032 22.47583 22.52091 22.58887 22.63113 31.43777 41.50338 41.52643 41.52900 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 O O N C C C C C H H H H H H H H H H H -0.279281 -0.306094 -0.278762 -0.617800 -0.262513 -0.268554 -0.203494 -0.674875 0.301547 0.198721 0.198210 0.239984 0.239859 0.188132 0.188003 0.202308 0.229714 0.229746 0.334241 0.340910 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O N C C C C C -0.279281 -0.306094 -0.278762 0.057350 0.134418 0.211288 0.172642 -0.013108 0.301547 0.00000 1.00835922e-01 -1.59940999e+00 3.94428081e-03 1.00525169e+02 2.89796574e+00 6.90785378e+01 3.12135454e-02 2.24190363e-02 5.08330002e+01 -0.0015 -0.0011 -0.0008 7.4996 10.9417 29.6147 38.3489 52.2771 80.2450 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 36.2066 51.1984 80.2403 87.0862 117.6814 165.5444 193.9298 242.1472 255.0337 356.3957 451.7256 489.1892 493.2035 516.9032 623.9594 705.2187 808.3623 813.7707 824.9398 868.0324 1003.3150 1023.1016 1057.5106 1078.7898 1089.6624 1107.5998 1133.2204 1142.5960 1177.6719 1249.5508 1253.2582 1290.3618 1330.3298 1367.7408 1393.1058 1416.5721 1460.1617 1476.2808 1483.3491 1489.9256 1498.6734 1586.2584 1683.2453 2910.3757 2931.7437 2956.6958 2981.3929 2992.3876 3024.1172 3089.0679 3094.7307 3101.7556 3560.0883 3719.1998 3.6624 2.4529 4.2278 2.5784 2.6262 3.6781 4.4140 1.1433 5.1388 3.4462 3.4204 1.1913 3.1670 1.0465 5.8573 10.9603 4.1031 1.0867 1.0982 3.2207 3.6835 6.7370 2.0921 5.8893 2.6010 1.4445 2.3647 1.4382 1.1522 1.1358 1.1462 1.7761 1.6303 1.4683 1.2603 1.5542 1.0407 1.0661 1.0626 1.0809 1.0797 1.2172 7.3316 1.0552 1.0549 1.1065 1.1068 1.0360 1.0571 1.0988 1.1092 1.1011 1.0442 1.1061 0.0028 0.0038 0.0160 0.0115 0.0214 0.0594 0.0978 0.0395 0.1969 0.2579 0.4112 0.1680 0.4539 0.1647 1.3436 3.2116 1.5797 0.4240 0.4403 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