Gaussian 09 GINC-KIMIK2077 CBGUSER 000182202 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:11,13,10,12,4,6,5,7,9,8,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1/rA:24O1ONCC3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s3s6;s2s5;s7;s3;s9;s10s12;s4;s4;s6;s6;s10;s11;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2202.inp" -scrdir="/scratch/" chk=000182202.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 000182202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 9 10 10 11 11 11 12 12 13 8 9 24 7 8 11 5 6 14 15 7 9 8 16 17 10 12 13 18 19 20 21 13 22 23 1.2166 1.376 0.9894 1.4225 1.4227 1.4851 1.4979 1.528 1.1123 1.1121 1.4155 1.4042 1.5098 1.1111 1.1128 1.4113 1.4027 1.3948 1.086 1.1021 1.1019 1.1101 1.3959 1.0832 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 7 7 8 5 5 5 6 6 14 4 4 7 4 4 4 8 8 16 3 3 5 1 1 3 2 2 5 7 7 13 3 3 3 19 19 20 9 9 13 10 10 12 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 24 8 11 11 6 14 15 14 15 15 7 9 9 8 16 17 16 17 17 5 10 10 3 6 6 5 12 12 13 18 18 19 20 21 20 21 21 13 22 22 12 23 23 111.8695 122.5705 119.54 117.886 111.0297 110.3958 109.2067 110.0723 110.4512 105.5434 121.0031 121.2652 117.717 112.6988 110.7524 110.4777 108.8761 108.3375 105.4072 118.4657 121.3164 120.2177 119.3091 123.7314 116.9237 115.4409 121.7259 122.8329 119.9499 120.748 119.2999 110.9118 110.8878 109.7494 109.5763 107.7453 107.8686 118.013 121.1701 120.8168 121.268 119.3601 119.3716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 24 24 8 8 11 11 7 7 11 11 7 7 7 8 8 8 6 6 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 9 9 4 4 7 7 4 4 16 16 17 17 3 3 5 5 2 2 5 5 7 7 18 18 9 9 22 22 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 5 12 5 10 5 10 1 6 1 6 19 20 21 19 20 21 7 9 7 9 7 9 8 16 17 8 16 17 8 16 17 3 10 3 10 2 12 2 12 1 3 1 3 1 3 13 18 13 18 13 22 13 22 12 23 12 23 10 23 10 23 179.5314 -0.6558 -13.3337 166.4979 165.9768 -14.1916 177.5629 -4.5326 -1.7584 176.1461 69.1136 -52.874 -171.9491 -111.5439 126.4686 7.3935 32.2223 -149.2013 154.5821 -26.8415 -89.8061 88.7703 -47.5745 -169.8174 73.7735 -170.1219 67.6352 -48.7739 73.7263 -48.5166 -164.9257 -1.9428 178.2237 179.4318 -0.4017 1.5596 -178.2508 -179.8187 0.3708 -146.7073 35.49 -23.414 158.7833 90.7358 -87.067 -179.6933 -0.2253 0.1354 179.6033 -179.8609 0.1002 -0.0621 179.899 0.1876 -179.9816 -179.288 0.5427 -0.224 179.9453 179.8147 -0.016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4795 LenP2D= 16936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.73D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00620 0.00917 0.01180 0.01412 0.01573 0.01795 0.02009 0.02029 0.02044 0.02048 0.02099 0.02114 0.02150 0.02803 0.03695 0.04586 0.05513 0.05983 0.07188 0.07581 0.08964 0.09196 0.09517 0.11894 0.15285 0.15859 0.16000 0.16010 0.16024 0.16039 0.16382 0.19942 0.21238 0.22090 0.23335 0.24543 0.24820 0.25068 0.25728 0.28483 0.29320 0.30577 0.31961 0.32293 0.32335 0.32353 0.32458 0.32721 0.33448 0.33469 0.34502 0.34674 0.35327 0.35640 0.37848 0.39577 0.41308 0.41960 0.43940 0.45581 0.46245 0.46968 0.49644 0.50246 0.82632 RFO step: Lambda=-1.38168482D-07. 1 2 3 0.00187777 0.00000237 0.00000000 0.00000182 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.39380 2.66634 1.86870 2.70503 2.66611 2.79065 2.86308 2.91219 2.08273 2.09707 2.69063 2.66799 2.88283 2.08241 2.09547 2.68490 2.67530 2.66444 2.06414 2.08994 2.08571 2.07920 2.66406 2.07310 2.06943 1.92882 2.14129 2.08630 2.05419 1.91693 1.92293 1.91419 1.93686 1.91359 1.85851 2.08468 2.13174 2.06659 1.96587 1.95566 1.91632 1.86922 1.87928 1.87343 2.07876 2.10350 2.10049 2.12073 2.13953 2.02243 2.02703 2.12796 2.12813 2.08963 2.10801 2.08552 1.94286 1.92652 1.87288 1.90620 1.89579 1.91914 2.07142 2.10681 2.10494 2.11003 2.08494 2.08820 3.13388 -0.01906 -0.31726 2.85592 2.88274 -0.22726 -3.13151 -0.02308 -0.04731 3.06112 1.19562 -0.92426 -3.01541 -1.89046 2.27284 0.18170 0.59123 -2.57083 2.72998 -0.43208 -1.51291 1.60822 -0.89325 -3.00227 1.20082 -3.02373 1.15044 -0.92965 1.21125 -0.89777 -2.97786 -0.00063 3.10943 -3.12252 -0.01246 0.01354 -3.11671 3.13486 0.00462 -2.53655 0.63860 -0.37877 2.79638 1.63131 -1.47673 3.12036 -0.03033 0.01075 -3.13994 -3.12465 0.01227 0.00494 -3.14132 -0.00093 3.13678 -3.13354 0.00417 -0.00681 3.13867 3.13945 0.00175 -0.00001 -0.00001 0.00000 0.00003 0.00009 -0.00004 0.00001 0.00004 -0.00002 0.00000 0.00003 0.00003 0.00004 0.00000 -0.00001 0.00004 0.00004 0.00005 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00003 0.00004 0.00004 -0.00008 0.00003 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00006 -0.00005 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00017 -0.00006 0.00004 0.00004 0.00004 -0.00009 0.00019 -0.00005 0.00006 0.00007 0.00005 0.00001 0.00002 -0.00005 -0.00014 0.00009 0.00001 0.00005 0.00000 -0.00004 0.00000 0.00008 -0.00004 0.00002 0.00015 0.00004 -0.00022 0.00018 -0.00026 0.00011 0.00005 0.00037 -0.00034 0.00006 -0.00025 0.00039 -0.00012 -0.00047 0.00001 -0.00005 -0.00002 0.00066 -0.00008 -0.00024 0.00003 0.00021 0.00005 0.00011 -0.00014 0.00005 -0.00001 -0.00004 -0.00009 -0.00005 0.00014 0.00013 -0.00016 0.00008 0.00018 -0.00028 0.00004 0.00005 -0.00001 -0.00004 -0.00001 -0.00002 0.00003 0.00006 -0.00005 -0.00123 -0.00146 -0.00121 -0.00144 0.00054 0.00107 0.00051 0.00103 0.00165 0.00144 0.00143 0.00167 0.00147 0.00146 0.00144 0.00187 0.00181 0.00224 0.00198 0.00241 -0.00148 -0.00112 -0.00099 -0.00170 -0.00133 -0.00121 -0.00179 -0.00143 -0.00130 -0.00016 0.00007 -0.00058 -0.00035 -0.00016 -0.00004 0.00027 0.00038 0.00076 0.00024 0.00045 -0.00007 0.00067 0.00015 0.00032 0.00025 0.00009 0.00002 -0.00003 -0.00005 -0.00015 -0.00017 0.00014 0.00011 0.00022 0.00018 -0.00012 -0.00008 -0.00010 -0.00006 0.00008 0.00006 0.00003 0.00012 0.00020 -0.00015 0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00012 0.00000 -0.00003 0.00013 0.00003 0.00012 -0.00005 0.00006 -0.00001 0.00000 -0.00009 0.00014 0.00000 0.00014 0.00002 0.00034 -0.00040 -0.00010 0.00009 0.00007 -0.00012 -0.00012 0.00019 -0.00031 0.00011 0.00020 -0.00024 0.00002 0.00012 0.00004 -0.00016 0.00024 -0.00008 0.00021 -0.00013 -0.00002 0.00029 -0.00027 0.00016 0.00002 -0.00017 -0.00001 0.00002 -0.00002 0.00007 -0.00003 -0.00003 -0.00006 -0.00010 0.00014 0.00012 -0.00011 -0.00002 -0.00001 0.00010 -0.00009 0.00013 0.00021 -0.00120 -0.00133 -0.00027 -0.00040 0.00083 0.00095 -0.00005 0.00007 0.00029 0.00033 0.00019 0.00115 0.00119 0.00105 0.00085 0.00105 0.00069 0.00090 0.00102 0.00122 -0.00110 -0.00098 -0.00137 -0.00106 -0.00095 -0.00134 -0.00115 -0.00103 -0.00142 0.00022 0.00035 0.00002 0.00016 -0.00022 -0.00031 -0.00003 -0.00012 0.00023 0.00012 0.00012 0.00001 0.00034 0.00022 0.00007 -0.00017 -0.00006 -0.00030 -0.00011 0.00004 -0.00001 0.00013 -0.00007 -0.00011 0.00016 0.00012 0.00011 0.00015 -0.00003 0.00000 -0.00016 -0.00012 -0.00003 0.00015 0.00024 -0.00011 -0.00007 0.00022 -0.00008 0.00005 0.00008 0.00004 0.00013 0.00002 -0.00008 -0.00001 0.00012 0.00013 0.00000 0.00006 -0.00005 0.00000 -0.00001 0.00010 0.00001 0.00029 0.00006 0.00012 -0.00022 -0.00036 0.00020 0.00013 0.00025 -0.00046 0.00025 -0.00056 0.00049 0.00008 -0.00072 0.00003 0.00007 0.00002 0.00050 0.00016 -0.00032 0.00024 0.00009 0.00003 0.00040 -0.00041 0.00021 0.00001 -0.00022 -0.00010 -0.00002 0.00012 0.00020 -0.00018 0.00005 0.00012 -0.00038 0.00018 0.00018 -0.00012 -0.00006 -0.00002 0.00008 -0.00006 0.00019 0.00016 -0.00243 -0.00279 -0.00148 -0.00184 0.00138 0.00202 0.00046 0.00110 0.00193 0.00177 0.00162 0.00282 0.00266 0.00251 0.00229 0.00293 0.00250 0.00314 0.00300 0.00364 -0.00258 -0.00210 -0.00236 -0.00276 -0.00228 -0.00254 -0.00294 -0.00246 -0.00272 0.00006 0.00042 -0.00056 -0.00020 -0.00038 -0.00036 0.00024 0.00027 0.00099 0.00036 0.00058 -0.00006 0.00101 0.00037 0.00039 0.00008 0.00003 -0.00028 -0.00014 -0.00001 -0.00017 -0.00004 0.00007 -0.00001 0.00038 0.00031 0.00000 0.00007 -0.00014 -0.00006 2.39365 2.66622 1.86867 2.70519 2.66635 2.79054 2.86301 2.91241 2.08264 2.09712 2.69070 2.66804 2.88296 2.08243 2.09539 2.68489 2.67543 2.66457 2.06414 2.09000 2.08567 2.07920 2.66405 2.07320 2.06944 1.92911 2.14135 2.08642 2.05396 1.91657 1.92313 1.91431 1.93711 1.91313 1.85877 2.08412 2.13223 2.06667 1.96515 1.95568 1.91639 1.86924 1.87978 1.87359 2.07844 2.10375 2.10058 2.12075 2.13992 2.02203 2.02724 2.12797 2.12791 2.08952 2.10798 2.08564 1.94306 1.92634 1.87293 1.90632 1.89541 1.91932 2.07160 2.10669 2.10489 2.11001 2.08502 2.08815 3.13406 -0.01890 -0.31969 2.85313 2.88126 -0.22911 -3.13013 -0.02107 -0.04685 3.06222 1.19755 -0.92250 -3.01379 -1.88764 2.27550 0.18421 0.59352 -2.56791 2.73248 -0.42895 -1.50991 1.61185 -0.89583 -3.00437 1.19846 -3.02649 1.14816 -0.93220 1.20832 -0.90023 -2.98058 -0.00058 3.10985 -3.12308 -0.01266 0.01316 -3.11707 3.13511 0.00489 -2.53556 0.63895 -0.37820 2.79631 1.63232 -1.47636 3.12076 -0.03025 0.01078 -3.14022 -3.12479 0.01226 0.00477 -3.14136 -0.00086 3.13677 -3.13316 0.00447 -0.00682 3.13874 3.13931 0.00169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000020 0.008253 0.001878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.293736e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 9 10 10 11 11 11 12 12 13 8 9 24 7 8 11 5 6 14 15 7 9 8 16 17 10 12 13 18 19 20 21 13 22 23 1.2667 1.411 0.9889 1.4314 1.4108 1.4767 1.5151 1.5411 1.1021 1.1097 1.4238 1.4118 1.5255 1.102 1.1089 1.4208 1.4157 1.41 1.0923 1.1059 1.1037 1.1003 1.4098 1.097 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 7 7 8 5 5 5 6 6 14 4 4 7 4 4 4 8 8 16 3 3 5 1 1 3 2 2 5 7 7 13 3 3 3 19 19 20 9 9 13 10 10 12 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 24 8 11 11 6 14 15 14 15 15 7 9 9 8 16 17 16 17 17 5 10 10 3 6 6 5 12 12 13 18 18 19 20 21 20 21 21 13 22 22 12 23 23 110.5133 122.6867 119.5361 117.6963 109.8319 110.1757 109.6749 110.974 109.6404 106.485 119.4433 122.1397 118.407 112.6361 112.051 109.7969 107.0987 107.6749 107.3398 119.1039 120.5219 120.3493 121.5086 122.5859 115.8768 116.1404 121.9233 121.9331 119.7268 120.7798 119.4913 111.3177 110.3816 107.3082 109.217 108.6208 109.9585 118.6836 120.7115 120.6043 120.8959 119.4585 119.6453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 24 24 8 8 11 11 7 7 11 11 7 7 7 8 8 8 6 6 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 9 9 4 4 7 7 4 4 16 16 17 17 3 3 5 5 2 2 5 5 7 7 18 18 9 9 22 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 5 12 5 10 5 10 1 6 1 6 19 20 21 19 20 21 7 9 7 9 7 9 8 16 17 8 16 17 8 16 17 3 10 3 10 2 12 2 12 1 3 1 3 1 3 13 18 13 18 13 22 13 22 12 23 12 23 10 23 10 179.5579 -1.0922 -18.1776 163.6323 165.1688 -13.0213 -179.4225 -1.3225 -2.7106 175.3893 68.5038 -52.9563 -172.7703 -108.3155 130.2244 10.4104 33.8751 -147.2978 156.4163 -24.7565 -86.6832 92.144 -51.1796 -172.0174 68.802 -173.2469 65.9153 -53.2653 69.3996 -51.4383 -170.6189 -0.0363 178.157 -178.9072 -0.7139 0.7757 -178.5742 179.6145 0.2646 -145.3337 36.5889 -21.7021 160.2205 93.4671 -84.6103 178.7837 -1.7377 0.6162 -179.9052 -179.0291 0.7032 0.2832 -179.9845 -0.0533 179.7242 -179.5387 0.2388 -0.3903 179.8326 179.8772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:11,13,10,12,4,6,5,7,9,8,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1/rA:24O1ONCC3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s3s6;s2s5;s7;s3;s9;s10s12;s4;s4;s6;s6;s10;s11;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.239408 0.000000 2.280123 4.789019 0.000000 3.618795 2.773144 2.865580 0.000000 4.084878 2.350532 2.438555 1.497905 0.000000 2.408235 4.165047 2.499731 1.527955 2.494192 0.000000 3.585344 3.642797 1.422472 2.536078 1.415518 2.877631 0.000000 1.216645 5.049909 1.422704 2.528711 2.877421 1.509760 2.495284 0.000000 5.485942 1.375984 3.709638 2.529551 1.404165 3.757100 2.413354 4.275624 0.000000 4.744851 4.153933 2.470265 3.828917 2.450803 4.261469 1.411330 3.773614 2.779018 0.000000 2.724756 6.110274 1.485063 4.324445 3.787173 3.860829 2.512341 2.491160 4.916837 2.905909 0.000000 6.320845 2.427078 4.246412 3.834201 2.464746 4.909444 2.824041 5.144248 1.402678 2.432067 5.153671 0.000000 5.986283 3.675844 3.738967 4.317651 2.820103 5.086999 2.429544 4.916556 2.399010 1.394758 4.295487 1.395893 0.000000 4.518490 2.379975 3.894833 1.112340 2.154612 2.176826 3.417702 3.479995 2.670050 4.582717 5.373705 4.059596 4.821526 0.000000 3.831942 3.157385 3.259031 1.112107 2.139285 2.181489 3.047850 2.908263 3.034896 4.297821 4.578082 4.296674 4.783898 1.771174 0.000000 2.579339 4.844148 3.393889 2.184591 3.455685 1.111145 3.919291 2.144640 4.654096 5.322035 4.621703 5.891986 6.144840 2.578923 2.463390 0.000000 2.931844 4.335023 2.976274 2.182379 2.872815 1.112840 3.233358 2.138917 3.961023 4.476450 4.285376 5.037507 5.226533 2.455265 3.096362 1.769206 0.000000 4.891402 5.239869 2.720546 4.709922 3.439069 4.905435 2.176781 4.122500 3.864834 1.085971 2.568515 3.406848 2.146435 5.540943 5.139656 5.940726 5.102281 0.000000 3.405723 6.504495 2.142092 4.957140 4.247750 4.444964 2.887609 3.172286 5.241840 2.914602 1.102148 5.282734 4.265109 5.923078 5.387000 5.291107 4.621884 2.311642 0.000000 3.542153 6.245966 2.141602 4.717047 4.042124 4.544596 2.775969 3.263236 5.020463 2.880887 1.101896 5.104881 4.168907 5.794568 4.780248 5.287307 5.107282 2.448028 1.800761 0.000000 2.245571 6.895520 2.133499 4.780859 4.550600 4.043537 3.427086 2.538836 5.796323 3.998134 1.110087 6.173157 5.385594 5.837300 4.943651 4.583231 4.512969 3.666792 1.786848 1.788047 0.000000 7.387254 2.697895 5.329555 4.700062 3.444067 5.864073 3.907207 6.200774 2.171064 3.414496 6.210210 1.083169 2.161236 4.746892 5.118448 6.808128 5.942465 4.299477 6.297215 6.111042 7.242820 0.000000 6.890361 4.571463 4.618559 5.409056 3.911544 6.143527 3.415751 5.879266 3.391472 2.151601 4.926295 2.152743 1.091452 5.893091 5.851332 7.211606 6.241554 2.461367 4.740751 4.691254 6.036002 2.486210 0.000000 7.191114 0.989351 5.626062 3.761616 3.207950 5.138847 4.379677 5.991262 1.971375 4.641106 6.879044 2.497327 3.879496 3.323530 4.100948 5.824097 5.245063 5.709770 7.204882 6.948417 7.727188 2.343144 4.604011 0.000000 1.4150621 0.6711732 0.4647493 -9.95088 -9.92433 -9.90990 -9.90858 -9.90686 -9.90396 -9.90306 -9.89922 -0.98675 -0.97564 -0.86914 -0.77931 -0.73828 -0.68095 -0.67609 -0.64429 -0.58930 -0.57887 -0.55242 -0.51414 -0.47773 -0.44782 -0.44146 -0.43712 -0.42154 -0.39876 -0.39503 -0.37540 -0.37443 -0.35840 -0.35772 -0.34336 -0.34143 -0.32905 -0.31844 -0.30982 -0.30033 -0.29266 -0.25711 -0.20640 -0.19899 -0.18710 -0.04534 -0.02553 -0.00099 0.02703 0.06944 0.09236 0.10198 0.10725 0.11940 0.12374 0.13645 0.14486 0.16368 0.16605 0.17187 0.17901 0.18169 0.18623 0.18950 0.19558 0.20485 0.22693 0.23193 0.24612 0.26007 0.26616 0.28092 0.28931 0.29409 0.30329 0.31506 0.32447 0.34042 0.35314 0.35999 0.36514 0.36957 0.38037 0.39022 0.39301 0.40432 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147 148 149 150 151 152 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|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79765 -18.73545 -14.03858 -9.99841 -9.96688 -9.95088 -9.92433 -9.90990 -9.90858 -9.90686 -9.90396 -9.90306 -9.89922 -0.98675 -0.97564 -0.86914 -0.77931 -0.73828 -0.68095 -0.67609 -0.64429 -0.58930 -0.57887 -0.55242 -0.51414 -0.47773 -0.44782 -0.44146 -0.43712 -0.42154 -0.39876 -0.39503 -0.37540 -0.37443 -0.35840 -0.35772 -0.34336 -0.34143 -0.32905 -0.31844 -0.30982 -0.30033 -0.29266 -0.25711 -0.20640 -0.19899 -0.18710 -0.04534 -0.02553 -0.00099 0.02703 0.06944 0.09236 0.10198 0.10725 0.11940 0.12374 0.13645 0.14486 0.16368 0.16605 0.17187 0.17901 0.18169 0.18623 0.18950 0.19558 0.20485 0.22693 0.23193 0.24612 0.26007 0.26616 0.28092 0.28931 0.29409 0.30329 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6PX 6PY 6PZ 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13242 0.85926 0.97029 0.83272 1.07480 1.31491 1.02702 0.20352 0.43162 0.36994 1.13225 0.85950 0.94451 0.88959 1.04153 1.12094 1.31374 0.24556 0.36544 0.52502 1.15919 0.83101 0.81953 0.73530 0.95840 0.96169 1.15960 0.07448 0.09910 0.43298 1.17419 0.81424 0.71899 0.65238 0.87732 0.90329 0.91713 0.09684 0.15825 0.20375 1.17423 0.81394 0.74702 0.36447 0.90676 0.90401 0.82942 -0.08238 -0.10126 0.23159 1.17421 0.81420 0.72378 0.64659 0.89691 0.88394 0.91732 0.07638 0.16505 0.19778 1.17436 0.81389 0.76184 0.34496 0.81989 0.95725 0.80823 -0.03235 -0.13824 0.19595 1.17451 0.81406 0.79304 0.24397 0.87273 0.88543 0.74118 0.06287 0.11365 0.15402 1.17439 0.81384 0.77311 0.34185 0.93837 0.80151 0.81771 -0.04640 0.02221 0.19763 1.17426 0.81410 0.74481 0.52463 0.92118 0.92372 0.81457 0.05121 0.15516 0.27243 1.17422 0.81439 0.73105 0.71585 0.94485 0.80215 0.94575 0.22160 0.11203 0.20013 1.17425 0.81415 0.74235 0.52154 0.92609 0.90907 0.83059 0.17036 0.08569 0.28454 1.17438 0.81410 0.75413 0.52276 0.92870 0.93299 0.75910 0.01917 0.06054 0.23541 0.50597 0.23015 0.50795 0.25884 0.50575 0.24868 0.50505 0.25284 0.51969 0.22932 0.51261 0.25715 0.51153 0.25193 0.49921 0.21923 0.51885 0.25277 0.51818 0.25574 0.48255 0.15635 4.0868 0.8255 -0.1078 4.1708 -77.3426 -68.0962 -77.8851 -4.1582 -0.6036 0.6194 -2.9013 6.3451 -3.4438 -4.1582 -0.6036 0.6194 133.3051 7.8170 2.3479 -7.1795 -2.8020 1.7626 -8.3874 -6.7695 -1.4181 -1.8709 -1879.0061 -964.0221 -115.6617 -110.1672 -17.3900 25.5531 -4.4544 -4.6375 -0.5298 -425.5808 -352.3446 -191.6514 -1.2297 -8.3538 -0.8718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:11,13,10,12,4,6,5,7,9,8,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1/rA:24O1ONCC3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s3s6;s2s5;s7;s3;s9;s10s12;s4;s4;s6;s6;s10;s11;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.366553 0.000000 2.337345 4.856953 0.000000 3.674837 2.839569 2.865641 0.000000 4.171505 2.395705 2.461491 1.515076 0.000000 2.452219 4.224915 2.489253 1.541062 2.500912 0.000000 3.649538 3.700540 1.431441 2.538406 1.423819 2.854774 0.000000 1.266746 5.133451 1.410843 2.551811 2.911882 1.525526 2.494150 0.000000 5.579412 1.410964 3.742450 2.562154 1.411841 3.771708 2.435814 4.316602 0.000000 4.801140 4.223387 2.476578 3.848299 2.467827 4.243749 1.420789 3.767434 2.813444 0.000000 2.769189 6.164470 1.476749 4.316764 3.797699 3.847810 2.512763 2.471435 4.936268 2.895651 0.000000 6.404366 2.471347 4.269727 3.869379 2.472231 4.914071 2.838467 5.169942 1.415710 2.452898 5.160841 0.000000 6.062489 3.739293 3.760798 4.354048 2.839387 5.086353 2.448126 4.932022 2.430541 1.409961 4.298941 1.409760 0.000000 4.567928 2.433288 3.899826 1.102131 2.159163 2.192137 3.419542 3.504778 2.693703 4.605931 5.369050 4.095689 4.861118 0.000000 3.832204 3.264485 3.200697 1.109723 2.158491 2.180820 3.029885 2.880154 3.095637 4.303745 4.509453 4.357208 4.826944 1.772089 0.000000 2.563066 4.921798 3.363696 2.205517 3.471656 1.101963 3.896804 2.128400 4.683966 5.304061 4.587943 5.911496 6.151644 2.600664 2.494633 0.000000 2.977575 4.350736 2.935277 2.182203 2.820003 1.108877 3.143695 2.141038 3.910715 4.380386 4.240946 4.963643 5.141290 2.490889 3.094355 1.781095 0.000000 4.931053 5.315684 2.722930 4.727549 3.461507 4.882772 2.190918 4.103580 3.905669 1.092298 2.553590 3.435832 2.167363 5.564715 5.133297 5.910209 5.004637 0.000000 3.420335 6.570333 2.142752 4.957009 4.263714 4.419216 2.889919 3.139230 5.269447 2.903038 1.105949 5.295395 4.269359 5.933147 5.331255 5.236664 4.556943 2.289066 0.000000 3.615261 6.275631 2.129382 4.703193 4.036688 4.540268 2.767215 3.261112 5.018325 2.853815 1.103713 5.087989 4.148918 5.774825 4.713834 5.278568 5.059523 2.421332 1.801347 0.000000 2.236815 6.915038 2.087626 4.729241 4.527924 3.995559 3.398388 2.476585 5.785059 3.972411 1.100266 6.157562 5.373388 5.787984 4.821856 4.507846 4.457173 3.644887 1.791868 1.804937 0.000000 7.485177 2.733969 5.366745 4.750472 3.463923 5.884492 3.935497 6.241911 2.189542 3.447962 6.230256 1.097037 2.183035 4.798864 5.203526 6.846395 5.884872 4.341178 6.323040 6.104875 7.241042 0.000000 6.964258 4.635380 4.642527 5.449073 3.934476 6.143067 3.438456 5.892990 3.425524 2.169312 4.932383 2.171149 1.095094 5.938145 5.898766 7.217277 6.153301 2.486255 4.746277 4.674384 6.031463 2.509945 0.000000 7.307890 0.988875 5.677025 3.825305 3.236339 5.191431 4.418023 6.061461 1.986597 4.687912 6.913290 2.521263 3.918547 3.387846 4.213379 5.901627 5.249129 5.763473 7.249485 6.955250 7.730733 2.360013 4.644182 0.000000 1.4030106 0.6561287 0.4574507 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4794 LenP2D= 16894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.08D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.854647438438 -591.820514343895 0.034133094543 -592.023608477341 -0.203094133446 -592.052129577024 -0.028521099683 -592.117063686179 -0.064934109155 -592.119215892226 -0.002152206047 -592.119569712483 -0.000353820258 -592.119646340056 -0.000076627573 -592.119648624009 -0.000002283953 -592.119671355132 -0.000022731123 -592.119671579675 -0.000000224543 -592.119671600338 -0.000000020663 -592.119671668634 -0.000000068296 -592.119671674401 -0.000000005767 -592.119671674739 -0.000000000338 -592.119671674766 -0.000000000027 -592.119671674796 -0.000000000030 -592.119671675 17 5.897074369760e+02 -2.951858753286e+03 9.848625896112e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60788914e+00 3.24770145e-01 -4.24198646e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.072188623 -0.000461081 0.003040956 0.013725775 -0.023924428 0.002177450 -0.001609257 0.002429321 0.004290095 0.004324153 -0.013281749 0.001768159 0.004061181 0.005112394 -0.001247189 -0.000897554 -0.011568738 -0.004597328 -0.006035081 -0.003506082 -0.002875292 0.053689325 0.008902593 -0.001351559 -0.005174487 0.006701492 -0.000831420 -0.007221220 0.005170927 0.000284142 -0.005416340 -0.003564180 0.000259780 -0.000836057 0.000569758 -0.000192517 0.007549343 0.009809338 -0.000471155 -0.001912099 0.005061881 0.002619648 -0.001461107 0.000121392 -0.001210312 0.000403765 0.006343196 -0.000139218 0.001006634 0.002580403 0.002218251 -0.002394287 0.003759542 -0.000213276 0.001227828 0.001777375 -0.001440713 0.003054478 0.000275956 0.000550677 0.007071486 -0.003899822 -0.002144683 0.009248609 -0.001000167 -0.000233825 0.001194671 0.002524306 -0.000292995 -0.001411136 0.000066373 0.000032326 0.072188623 0.011829363 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -592.126649735425 -592.126663217826 -0.000013482400 -592.126661362876 0.000001854949 -592.126663489325 -0.000002126449 -592.126663536464 -0.000000047139 -592.126663544128 -0.000000007663 -592.126663544510 -0.000000000382 -592.126663544557 -0.000000000047 -592.126663544563 -0.000000000007 -592.126663545 9 5.892624779225e+02 -2.939236915596e+03 9.787646850836e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799712 -18.735493 -14.046489 -10.000611 -9.973626 -9.957725 -9.925861 -9.918298 -9.916212 -9.912171 -9.907774 -9.907613 -9.906992 -0.976743 -0.950357 -0.870990 -0.779893 -0.736778 -0.682883 -0.676624 -0.647285 -0.589270 -0.579560 -0.551888 -0.515109 -0.477383 -0.449229 -0.441800 -0.435396 -0.423656 -0.400078 -0.394981 -0.374441 -0.370606 -0.359746 -0.357172 -0.344880 -0.340416 -0.330140 -0.316550 -0.312283 -0.298890 -0.294275 -0.256900 -0.203919 -0.203719 -0.191773 -0.052664 -0.033680 -0.008272 0.024967 0.067397 0.088207 0.094748 0.102111 0.117638 0.123266 0.132707 0.140802 0.152640 0.159977 0.166619 0.175262 0.176018 0.181651 0.183646 0.192942 0.198360 0.224192 0.228670 0.241743 0.251297 0.264588 0.278727 0.286606 0.287331 0.298778 0.314198 0.322029 0.338865 0.348162 0.355226 0.358547 0.363311 0.373572 0.380490 0.384210 0.398352 0.408145 0.414963 0.423630 0.433170 0.437565 0.450281 0.475426 0.493394 0.509263 0.517493 0.531075 0.544456 0.564387 0.579930 0.616337 0.643445 0.665381 0.678906 0.688856 0.719155 0.730400 0.738914 0.766224 0.804674 0.855874 0.862053 0.870665 0.884292 0.921131 0.927983 0.953277 0.965812 0.973805 0.996896 1.009941 1.050501 1.083986 1.112722 1.120524 1.137027 1.164526 1.175364 1.200806 1.237973 1.274044 1.309571 1.370578 1.440011 1.505553 1.670451 1.719177 22.282877 22.438428 22.541739 22.555474 22.593135 22.607198 22.654871 22.665041 22.709859 22.784875 31.527114 41.512840 41.556208 29.116967 29.117498 22.045559 15.957752 15.955888 15.955568 15.956968 15.953502 15.955840 15.954697 15.955833 15.954419 15.956729 2.575412 2.408272 2.084328 1.621247 1.435970 1.760877 1.683514 1.515646 1.493541 1.703939 1.626522 1.565626 1.379013 1.553565 1.103746 1.517048 1.254279 1.155352 1.396561 1.656723 1.227712 1.451065 1.333219 1.616920 1.360483 1.780783 1.539349 1.613696 1.627815 1.574876 1.530304 1.701239 2.254531 1.690846 1.734514 1.609729 1.910120 1.513745 1.475908 1.423991 1.604680 1.330232 1.302769 1.304661 1.208084 1.477181 1.956879 1.498292 1.098239 1.173677 1.460446 1.572651 1.371149 1.582659 1.729630 1.217552 1.277156 1.407258 1.563568 1.219856 1.326297 1.825006 1.601268 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21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13252 0.85919 0.97347 0.85723 1.03540 1.30964 1.03145 0.22333 0.44563 0.38731 1.13230 0.85945 0.94729 0.89954 1.03403 1.10598 1.31512 0.24293 0.37725 0.53007 1.15919 0.83102 0.82058 0.72867 0.95776 0.97037 1.15300 0.07675 0.09211 0.42516 1.17421 0.81424 0.71975 0.65924 0.87345 0.90105 0.91559 0.10460 0.16289 0.19378 1.17427 0.81395 0.74707 0.38213 0.90258 0.89892 0.82033 -0.10034 -0.10556 0.22875 1.17423 0.81420 0.72447 0.64946 0.89469 0.88212 0.91399 0.07910 0.17030 0.18926 1.17438 0.81392 0.76028 0.36350 0.81184 0.95249 0.81023 -0.03142 -0.14114 0.19796 1.17458 0.81410 0.79165 0.26277 0.86067 0.87540 0.73150 0.05287 0.12585 0.16627 1.17444 0.81387 0.76999 0.37994 0.92698 0.79136 0.81453 -0.03847 0.02329 0.20326 1.17430 0.81411 0.74498 0.53997 0.91578 0.91923 0.80680 0.05049 0.14716 0.27296 1.17422 0.81437 0.73238 0.71604 0.94898 0.80360 0.94463 0.21486 0.10803 0.19996 1.17430 0.81416 0.74255 0.53469 0.92050 0.90032 0.82179 0.16240 0.07246 0.28338 1.17441 0.81412 0.75399 0.53500 0.92099 0.92727 0.75714 0.02465 0.06524 0.23822 0.50962 0.22284 0.50842 0.26030 0.50892 0.24067 0.50659 0.25328 0.51666 0.23446 0.51100 0.25994 0.51075 0.25325 0.50247 0.21453 0.51297 0.26552 0.51584 0.25771 0.48402 0.15646 Mulliken charges: 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 O O N C C C C C C C C C C H H H H H H H H H H H -0.255177 -0.443963 -0.214606 -0.518809 0.237884 -0.491829 0.287961 0.144339 0.140827 -0.385789 -0.657063 -0.426540 -0.211034 0.267544 0.231277 0.250405 0.240124 0.248888 0.229064 0.236001 0.283000 0.221517 0.226453 0.359526 0.00000 1.75109920e+00 4.62494120e-01 -3.21694259e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4508 1.1755 -0.0818 4.6042 -78.9598 -68.4524 -78.1886 -3.8367 -0.9969 0.5133 -3.7595 6.7479 -2.9884 -3.8367 -0.9969 0.5133 143.1101 10.9306 2.7329 -6.8442 -0.6630 2.7856 -8.1028 -6.0069 -1.5691 -1.6829 -1937.6139 -967.5169 -120.3448 -107.1103 -22.1650 31.9661 -3.4671 -5.0822 1.5766 -436.6153 -361.5813 -193.7310 -1.9845 -9.2477 0.0037 0 -592.1266635 6.207E-9 3.758E-5 -2.7951306,5.0168962,-2.2217656,-2.8524643,-0.7412021,0.3816296 C01 [X(C10H11N1O2)] 1.7510992 0.4624941 -0.0321694 @ 0.000014451 0.000036035 0.000014110 0.000014699 0.000020159 -0.000017220 0.000092297 0.000084349 0.000066251 0.000031276 0.000005622 0.000012083 0.000041236 0.000007721 0.000005386 0.000024087 -0.000028339 -0.000054598 -0.000031216 -0.000006079 0.000005435 -0.000182335 -0.000042562 -0.000034704 0.000009721 -0.000101451 -0.000010026 -0.000013478 0.000029198 -0.000001889 -0.000006955 -0.000063997 0.000031175 -0.000061827 0.000050143 -0.000007219 0.000060662 -0.000007548 -0.000003762 -0.000021701 0.000006303 0.000002643 -0.000034955 0.000012087 -0.000005200 -0.000006152 0.000006269 0.000000980 -0.000009105 0.000023199 0.000011293 0.000008824 -0.000006298 0.000000699 -0.000011572 0.000020431 -0.000002818 0.000021240 -0.000000358 0.000002278 0.000009629 0.000011343 -0.000003491 0.000042586 -0.000019890 -0.000007571 0.000017680 -0.000009439 0.000002393 -0.000009091 -0.000026900 -0.000006228 166.11249999999995 AuxInfo=1/0/N:11,13,10,12,4,6,5,7,9,8,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1/rA:24O1ONCC3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s3s6;s2s5;s7;s3;s9;s10s12;s4;s4;s6;s6;s10;s11;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000182202 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:11,13,10,12,4,6,5,7,9,8,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1/rA:24O1ONCC3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s3s6;s2s5;s7;s3;s9;s10s12;s4;s4;s6;s6;s10;s11;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2715.inp" -scrdir="/scratch/" chk=000182202-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 000182202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000054 0.022796 0.005896 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.905084e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 779.0831020375 152 356 152 47 47 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 24 24 24 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 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:11,13,10,12,4,6,5,7,9,8,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1/rA:24O1ONCC3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s3s6;s2s5;s7;s3;s9;s10s12;s4;s4;s6;s6;s10;s11;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.366553 0.000000 2.337344 4.856953 0.000000 3.674837 2.839569 2.865640 0.000000 4.171505 2.395705 2.461490 1.515076 0.000000 2.452218 4.224915 2.489252 1.541063 2.500913 0.000000 3.649538 3.700540 1.431440 2.538405 1.423819 2.854774 0.000000 1.266746 5.133451 1.410843 2.551811 2.911881 1.525526 2.494150 0.000000 5.579412 1.410964 3.742450 2.562154 1.411841 3.771709 2.435814 4.316603 0.000000 4.801140 4.223386 2.476578 3.848299 2.467827 4.243750 1.420789 3.767435 2.813444 0.000000 2.769188 6.164469 1.476749 4.316763 3.797699 3.847810 2.512763 2.471435 4.936268 2.895652 0.000000 6.404366 2.471346 4.269727 3.869379 2.472231 4.914072 2.838467 5.169942 1.415709 2.452898 5.160842 0.000000 6.062489 3.739292 3.760798 4.354048 2.839387 5.086353 2.448127 4.932023 2.430540 1.409961 4.298941 1.409761 0.000000 4.567929 2.433289 3.899826 1.102132 2.159164 2.192138 3.419542 3.504779 2.693704 4.605932 5.369050 4.095690 4.861119 0.000000 3.832204 3.264485 3.200697 1.109723 2.158490 2.180820 3.029884 2.880153 3.095637 4.303745 4.509453 4.357207 4.826944 1.772090 0.000000 2.563067 4.921799 3.363696 2.205518 3.471657 1.101963 3.896804 2.128401 4.683967 5.304062 4.587943 5.911497 6.151645 2.600664 2.494633 0.000000 2.977575 4.350737 2.935277 2.182204 2.820003 1.108877 3.143695 2.141038 3.910716 4.380386 4.240945 4.963643 5.141290 2.490890 3.094355 1.781095 0.000000 4.931053 5.315684 2.722930 4.727549 3.461507 4.882773 2.190918 4.103581 3.905669 1.092299 2.553591 3.435832 2.167363 5.564716 5.133297 5.910210 5.004638 0.000000 3.420334 6.570333 2.142752 4.957009 4.263714 4.419216 2.889919 3.139230 5.269447 2.903039 1.105949 5.295395 4.269359 5.933148 5.331255 5.236665 4.556943 2.289067 0.000000 3.615260 6.275632 2.129382 4.703193 4.036688 4.540268 2.767215 3.261111 5.018325 2.853816 1.103713 5.087989 4.148919 5.774825 4.713834 5.278568 5.059523 2.421332 1.801348 0.000000 2.236815 6.915039 2.087626 4.729241 4.527925 3.995560 3.398388 2.476585 5.785060 3.972412 1.100266 6.157563 5.373388 5.787985 4.821856 4.507847 4.457174 3.644888 1.791868 1.804937 0.000000 7.485176 2.733969 5.366744 4.750471 3.463923 5.884492 3.935497 6.241911 2.189541 3.447961 6.230255 1.097036 2.183034 4.798865 5.203526 6.846395 5.884872 4.341177 6.323040 6.104875 7.241042 0.000000 6.964258 4.635380 4.642527 5.449072 3.934476 6.143067 3.438456 5.892990 3.425523 2.169311 4.932383 2.171149 1.095093 5.938145 5.898765 7.217277 6.153301 2.486254 4.746277 4.674384 6.031462 2.509945 0.000000 7.307890 0.988874 5.677025 3.825305 3.236339 5.191431 4.418023 6.061461 1.986596 4.687911 6.913290 2.521263 3.918547 3.387846 4.213379 5.901628 5.249129 5.763473 7.249486 6.955250 7.730734 2.360013 4.644182 0.000000 C10H11NO2 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 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:11,13,10,12,4,6,5,7,9,8,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1/rA:24O1ONCC3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s3s6;s2s5;s7;s3;s9;s10s12;s4;s4;s6;s6;s10;s11;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4030108 0.6561286 0.4574507 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= 5050 NPrTT= 25957 LenC2= 4794 LenP2D= 16894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.08D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.865140111208 -591.785983634236 0.079156476972 -592.025396352652 -0.239412718416 -592.056970810822 -0.031574458170 -592.122160380744 -0.065189569922 -592.126204136346 -0.004043755602 -592.126563896245 -0.000359759900 -592.126657099219 -0.000093202973 -592.126660389933 -0.000003290714 -592.126595330199 0.000065059734 -592.126595560663 -0.000000230464 -592.126595576117 -0.000000015455 -592.126595663136 -0.000000087019 -592.126595690587 -0.000000027451 -592.126595691574 -0.000000000987 -592.126595691590 -0.000000000016 -592.126595691603 -0.000000000013 -592.126595692 17 5.892627714516e+02 -2.939237271864e+03 9.787648026837e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408889. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.58D-15 1.33D-09 XBig12= 3.81D+02 1.41D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.58D-15 1.33D-09 XBig12= 9.13D+01 2.13D+00. 72 vectors produced by pass 2 Test12= 6.58D-15 1.33D-09 XBig12= 4.41D-01 6.42D-02. 72 vectors produced by pass 3 Test12= 6.58D-15 1.33D-09 XBig12= 2.24D-04 1.41D-03. 46 vectors produced by pass 4 Test12= 6.58D-15 1.33D-09 XBig12= 1.83D-08 1.74D-05. 6 vectors produced by pass 5 Test12= 6.58D-15 1.33D-09 XBig12= 2.43D-12 2.38D-07. 1 vectors produced by pass 6 Test12= 6.58D-15 1.33D-09 XBig12= 8.23D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 341 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.833 6.706 131.287 -1.614 -2.344 62.938 327.673 16.606 254.112 -5.054 -9.354 100.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT981.500S 2017-10-26T12:49:56.000+02:00 -18.79971 -18.73550 -14.04649 -10.00061 -9.97363 -9.95772 -9.92586 -9.91829 -9.91621 -9.91217 -9.90776 -9.90761 -9.90698 -0.97674 -0.95036 -0.87099 -0.77989 -0.73677 -0.68288 -0.67662 -0.64729 -0.58927 -0.57956 -0.55188 -0.51511 -0.47738 -0.44923 -0.44180 -0.43539 -0.42366 -0.40008 -0.39498 -0.37444 -0.37060 -0.35974 -0.35717 -0.34488 -0.34042 -0.33014 -0.31655 -0.31228 -0.29889 -0.29427 -0.25690 -0.20392 -0.20372 -0.19177 -0.05266 -0.03368 -0.00827 0.02497 0.06740 0.08821 0.09475 0.10211 0.11763 0.12327 0.13271 0.14081 0.15264 0.15998 0.16662 0.17527 0.17602 0.18165 0.18365 0.19294 0.19836 0.22420 0.22868 0.24175 0.25130 0.26457 0.27871 0.28662 0.28734 0.29877 0.31421 0.32203 0.33887 0.34817 0.35523 0.35855 0.36332 0.37358 0.38050 0.38422 0.39835 0.40815 0.41496 0.42363 0.43317 0.43756 0.45028 0.47542 0.49340 0.50926 0.51749 0.53108 0.54446 0.56440 0.57994 0.61634 0.64346 0.66539 0.67891 0.68885 0.71919 0.73040 0.73892 0.76624 0.80468 0.85587 0.86207 0.87067 0.88431 0.92113 0.92798 0.95328 0.96583 0.97381 0.99689 1.00994 1.05050 1.08398 1.11272 1.12053 1.13702 1.16453 1.17537 1.20080 1.23796 1.27405 1.30957 1.37058 1.44001 1.50554 1.67043 1.71919 22.28288 22.43843 22.54174 22.55547 22.59314 22.60720 22.65487 22.66505 22.70986 22.78488 31.52711 41.51284 41.55620 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 21 22 23 24 O O N C C C C C C C C C C H H H H H H H H H H H -0.255159 -0.443964 -0.214511 -0.518909 0.238295 -0.491763 0.287729 0.144264 0.140883 -0.385922 -0.657045 -0.426576 -0.211050 0.267529 0.231266 0.250396 0.240094 0.248892 0.229064 0.235999 0.282987 0.221522 0.226451 0.359530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.255159 -0.084434 -0.214511 -0.020114 0.238295 -0.001273 0.287729 0.144264 0.140883 -0.137031 0.091004 -0.205054 0.015401 0.00000 1.71500525e+00 5.80652198e-01 -5.19638161e-02 1.65833143e+02 6.70581472e+00 1.31287248e+02 -1.61379211e+00 -2.34391464e+00 6.29377013e+01 -17.2558 -7.4426 -7.1764 -0.0007 -0.0004 -0.0003 80.3909 88.9613 167.1528 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 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|A|A|A|A|A|A|A|A|A|A|A|A 80.3748 88.9572 167.1521 188.1246 209.6523 245.7401 263.2557 324.8198 344.3480 360.4714 391.6140 417.0625 446.6147 490.8249 529.1009 546.2392 570.1213 606.9722 624.3435 670.5495 713.7294 765.7570 784.0222 829.5403 847.4684 869.9073 942.6843 949.2412 999.2899 1036.1004 1078.3577 1105.7206 1120.0534 1134.5891 1156.2002 1171.8615 1197.1992 1214.9102 1232.4828 1253.7916 1298.0268 1309.7504 1330.0151 1356.2101 1400.2923 1420.5416 1451.6986 1456.1070 1466.9997 1476.0134 1497.3073 1504.3731 1592.4355 1605.4885 1628.1923 2971.9672 2983.3792 2990.3288 3069.5714 3075.9441 3090.8170 3120.9095 3122.1094 3150.5749 3180.7171 3589.1305 5.6224 3.6237 2.7732 3.2365 1.2632 2.8203 3.0930 3.2287 3.4660 1.1787 5.8213 4.9076 4.4095 3.9014 4.4227 3.3936 4.1867 4.5623 4.9552 3.4709 2.0023 2.1520 3.0766 4.9391 1.4369 2.2465 2.8752 1.3571 2.0739 2.2580 2.1900 2.3318 1.3461 2.0418 1.1810 1.1829 1.5917 2.0866 1.6617 1.7901 3.8101 1.5899 2.2351 1.9274 6.3909 1.2294 1.0873 2.1941 1.2097 1.1157 1.1878 2.2250 8.0430 8.1900 7.2512 1.0701 1.0363 1.0657 1.1001 1.0921 1.0949 1.0990 1.0884 1.0927 1.0953 1.0660 0.0214 0.0169 0.0457 0.0675 0.0327 0.1003 0.1263 0.2007 0.2421 0.0902 0.5260 0.5029 0.5182 0.5538 0.7295 0.5966 0.8018 0.9903 1.1380 0.9195 0.6010 0.7435 1.1142 2.0025 0.6080 1.0016 1.5054 0.7205 1.2202 1.4282 1.5004 1.6797 0.9950 1.5486 0.9301 0.9571 1.3442 1.8146 1.4872 1.6580 3.7823 1.6070 2.3295 2.0887 7.3833 1.4616 1.3501 2.7410 1.5338 1.4322 1.5689 2.9668 12.0169 12.4380 11.3259 5.5690 5.4344 5.6145 6.1070 6.0882 6.1629 6.3070 6.2505 6.3907 6.5285 8.0910 2.3351 0.2289 7.6579 4.2069 2.9164 3.0102 3.7666 14.0769 1.7918 116.3157 18.5741 4.2959 13.4182 2.8344 0.8855 0.0916 2.1619 2.2046 1.8781 10.2625 36.9198 57.7963 11.9950 19.2087 1.5779 11.3279 39.8857 3.5355 13.6220 37.7626 26.1779 118.7536 5.8915 89.6448 19.6076 5.7525 24.0404 4.1213 16.6139 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