Gaussian 09 GINC-KIMIK2100 CBGUSER 000004944 EM64L-G09RevD.01 14-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 194.12259999999992 0 1 AuxInfo=1/0/N:7,8,15,12,13,10,11,5,6,9,14,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30OOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s2s6;s6;s9;s10;s11s12;s2s3s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13433.inp" -scrdir="/scratch/" chk=000004944.chk nprocshared=8 mem=21GB #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 000004944 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 15 15 15 5 6 9 14 14 14 15 27 7 8 16 9 10 17 18 19 20 21 22 11 12 23 13 24 13 25 26 28 29 30 1.4262 1.3624 1.3621 1.4081 1.2275 1.3797 1.4444 1.0153 1.521 1.521 1.0986 1.3948 1.3949 1.0942 1.0953 1.0957 1.0943 1.0945 1.0958 1.3949 1.3948 1.0859 1.3949 1.0866 1.395 1.0861 1.0861 1.0927 1.0926 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 5 9 14 14 15 1 1 1 7 7 8 1 1 9 5 5 5 17 17 18 5 5 5 20 20 21 2 2 6 6 6 12 9 9 13 10 10 13 11 11 12 2 2 3 4 4 4 28 28 29 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 6 14 15 27 27 7 8 16 8 16 16 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 6 11 11 12 23 23 13 24 24 13 25 25 12 26 26 3 4 4 28 29 30 29 30 30 117.0306 114.9043 123.5602 118.2225 118.2172 109.2132 109.2267 111.2429 111.8772 107.1203 108.1609 120.5488 119.4482 120.0029 111.4256 110.4083 110.8903 108.6113 108.7001 106.6545 111.3029 110.9693 110.8034 108.4617 108.5738 106.5688 120.5515 119.4427 120.0058 119.995 121.099 118.9029 119.9946 120.4102 119.5952 120.0062 120.0081 119.9855 119.9955 120.0036 120.001 123.6869 110.7025 125.6105 108.1827 108.1717 111.4201 109.3077 109.8598 109.8474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 14 14 9 9 15 15 27 27 14 14 14 27 27 27 1 1 1 8 8 8 16 16 16 1 1 1 7 7 7 16 16 16 1 1 10 10 1 1 9 9 2 2 6 6 6 6 23 23 9 9 24 24 10 10 25 25 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 6 6 9 9 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 8 16 9 10 6 11 3 4 2 3 2 3 28 29 30 28 29 30 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 11 2 11 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 118.6721 -118.6818 0.6415 -119.987 60.0015 -90.0552 89.9983 -0.1248 179.9952 179.9998 0.1227 -0.1108 -179.988 -121.5043 120.1952 -0.6433 58.6064 -59.6942 179.4673 179.9028 -59.3134 58.6764 58.8568 179.6406 -62.3696 -59.5111 61.2727 179.2624 -179.7789 59.3274 -58.8562 -58.7407 -179.6344 62.1821 59.0064 -61.8873 179.9292 0.0532 179.9994 -179.9352 0.011 -179.9864 0.6613 0.0022 -179.3501 179.9365 -0.0151 -0.0103 -179.9619 -0.0162 -179.8573 179.3504 -0.4908 -0.0037 179.9742 179.9484 -0.0737 0.0169 -179.961 179.8581 -0.1198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6681 LenP2D= 22081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.83D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00395 0.00489 0.01010 0.01115 0.01430 0.01963 0.01975 0.02079 0.02155 0.02157 0.02158 0.02167 0.02170 0.02201 0.02555 0.03213 0.04233 0.04402 0.05243 0.05623 0.05701 0.05761 0.05840 0.07404 0.07566 0.08029 0.08113 0.15188 0.15861 0.15921 0.15979 0.16000 0.16002 0.16010 0.16013 0.16027 0.16054 0.16097 0.16169 0.16241 0.16367 0.17466 0.18931 0.21940 0.22058 0.22470 0.23859 0.24758 0.25034 0.25262 0.25450 0.27467 0.30097 0.30881 0.33959 0.34119 0.34182 0.34243 0.34332 0.34359 0.34391 0.34461 0.34508 0.34850 0.35017 0.35231 0.35269 0.35466 0.36700 0.38087 0.39440 0.42543 0.42773 0.44297 0.45107 0.46274 0.46589 0.47666 0.49261 0.49635 0.52730 0.53966 0.92375 RFO step: Lambda=-3.19076704D-07. 1 2 3 0.00248232 0.00000306 0.00000000 0.00000176 0.00000021 0.00000021 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 R26 R27 R28 R29 R30 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 A44 A45 A46 A47 A48 A49 A50 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 2.82443 2.63871 2.68360 2.71364 2.36329 2.59476 2.76578 1.92749 2.89375 2.90553 2.09864 2.69018 2.67626 2.08772 2.08515 2.08641 2.08913 2.08514 2.08515 2.65329 2.67137 2.06814 2.67260 2.06825 2.66885 2.07022 2.06840 2.08985 2.08998 2.08168 2.08338 2.05898 2.13289 2.04389 2.10626 1.82128 1.92242 1.89202 1.97860 1.91073 1.93402 2.02136 2.19030 2.07059 1.92369 1.93139 1.92089 1.89766 1.89647 1.89301 1.91975 1.95014 1.91602 1.89039 1.90616 1.88045 2.10009 2.06716 2.11383 2.09778 2.09890 2.08638 2.09313 2.06862 2.12141 2.10528 2.08193 2.09597 2.08526 2.09394 2.10393 2.18281 1.87323 2.22649 1.94404 1.94227 1.88444 1.90027 1.89589 1.89578 2.99584 -1.15805 0.96068 2.77253 -0.41628 -1.06145 2.14895 -0.26653 2.91144 3.08678 -0.01725 -0.07277 3.10639 -2.08555 2.07359 -0.00539 1.07463 -1.04941 -3.12840 -3.10738 -1.00771 1.08434 1.08394 -3.09958 -1.00753 -1.08524 1.01442 3.10647 -3.08092 1.10213 -0.98304 -1.04772 3.13533 1.05016 1.10876 -0.99137 -3.07654 -0.00619 3.06473 -3.10399 -0.03307 -3.06510 0.05948 0.02807 -3.13054 3.08640 -0.06311 0.01418 -3.13533 -0.00462 3.13446 -3.12932 0.00976 0.00992 3.13978 -3.12351 0.00635 -0.01470 3.13870 3.12943 -0.00036 -0.00004 0.00004 0.00004 -0.00011 0.00014 0.00003 0.00001 0.00000 0.00000 0.00007 0.00001 0.00009 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00019 -0.00004 -0.00002 0.00006 0.00002 0.00003 -0.00001 -0.00007 0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00005 -0.00001 0.00000 0.00003 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00003 0.00001 0.00001 -0.00008 -0.00007 -0.00005 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00019 0.00010 0.00000 -0.00021 0.00013 0.00000 0.00009 -0.00002 0.00012 0.00010 0.00017 -0.00010 0.00021 0.00005 -0.00001 0.00000 -0.00001 0.00006 0.00008 0.00008 -0.00008 0.00004 -0.00009 0.00004 0.00015 -0.00001 0.00004 0.00005 0.00005 0.00007 -0.00034 0.00036 -0.00017 -0.00003 0.00020 0.00020 -0.00001 -0.00027 -0.00022 0.00015 0.00014 -0.00001 0.00012 -0.00012 0.00001 -0.00006 0.00001 0.00001 -0.00002 0.00006 -0.00019 0.00036 -0.00028 0.00001 -0.00001 0.00011 -0.00009 0.00000 0.00010 0.00006 -0.00029 0.00022 -0.00001 -0.00007 0.00007 -0.00003 -0.00003 0.00006 -0.00001 -0.00012 0.00013 0.00001 -0.00005 0.00006 0.00011 0.00010 -0.00014 0.00005 -0.00009 -0.00004 0.00000 -0.00015 -0.00016 0.00030 0.00014 -0.00223 -0.00233 0.00134 0.00073 0.00050 -0.00012 0.00046 -0.00016 -0.00030 -0.00051 -0.00043 -0.00026 -0.00047 -0.00039 0.00089 0.00087 0.00091 0.00089 0.00087 0.00091 0.00075 0.00072 0.00076 0.00112 0.00101 0.00082 0.00123 0.00111 0.00093 0.00138 0.00126 0.00108 0.00000 0.00010 0.00014 0.00024 0.00005 0.00001 -0.00012 -0.00015 -0.00012 -0.00012 -0.00022 -0.00021 -0.00004 0.00018 0.00001 0.00022 0.00007 0.00018 0.00006 0.00017 0.00006 -0.00005 -0.00016 -0.00027 0.00010 -0.00003 0.00003 -0.00033 0.00009 0.00011 -0.00007 0.00002 -0.00018 0.00015 -0.00009 0.00013 -0.00003 -0.00005 0.00004 0.00003 0.00006 -0.00014 0.00000 0.00003 -0.00006 0.00002 0.00001 -0.00002 -0.00005 0.00002 -0.00003 -0.00005 -0.00002 0.00001 0.00018 0.00029 -0.00006 -0.00006 0.00012 -0.00020 0.00029 0.00035 -0.00030 -0.00031 0.00017 0.00013 -0.00005 -0.00006 -0.00015 -0.00002 0.00005 0.00000 0.00003 0.00009 0.00020 0.00001 -0.00021 0.00003 -0.00017 0.00013 0.00001 -0.00003 0.00003 -0.00002 0.00007 -0.00005 0.00000 -0.00014 0.00014 0.00013 -0.00010 -0.00002 -0.00007 0.00011 -0.00004 -0.00007 0.00018 -0.00014 -0.00018 0.00005 -0.00002 0.00006 0.00009 0.00001 0.00113 0.00081 0.00143 -0.00109 -0.00057 -0.00081 -0.00079 0.00050 0.00114 -0.00027 0.00039 -0.00032 0.00034 -0.00111 -0.00109 -0.00112 -0.00106 -0.00104 -0.00107 0.00150 0.00139 0.00152 0.00144 0.00132 0.00146 0.00166 0.00155 0.00168 0.00239 0.00221 0.00218 0.00215 0.00197 0.00194 0.00166 0.00147 0.00144 0.00059 0.00056 0.00011 0.00008 -0.00058 -0.00037 -0.00004 0.00016 -0.00007 -0.00004 -0.00005 -0.00002 -0.00004 0.00001 -0.00024 -0.00019 -0.00003 0.00004 -0.00006 0.00001 0.00007 0.00000 0.00002 -0.00005 -0.00008 0.00007 0.00003 -0.00054 0.00021 0.00011 0.00002 -0.00001 -0.00006 0.00025 0.00008 0.00003 0.00018 0.00001 0.00002 0.00003 0.00004 -0.00007 0.00008 0.00011 -0.00014 0.00006 -0.00007 0.00002 0.00011 0.00002 0.00001 0.00000 0.00002 0.00008 -0.00016 0.00065 -0.00023 -0.00009 0.00032 -0.00001 0.00028 0.00008 -0.00051 -0.00015 0.00031 0.00013 0.00006 -0.00017 -0.00014 -0.00008 0.00006 0.00001 0.00001 0.00015 0.00002 0.00037 -0.00049 0.00004 -0.00018 0.00024 -0.00009 -0.00003 0.00012 0.00005 -0.00021 0.00017 -0.00001 -0.00020 0.00022 0.00010 -0.00013 0.00003 -0.00008 0.00000 0.00009 -0.00005 0.00014 -0.00009 -0.00008 0.00015 -0.00016 0.00011 0.00000 -0.00003 0.00113 0.00066 0.00127 -0.00079 -0.00043 -0.00304 -0.00312 0.00184 0.00187 0.00023 0.00026 0.00015 0.00018 -0.00141 -0.00159 -0.00155 -0.00132 -0.00151 -0.00146 0.00239 0.00226 0.00243 0.00233 0.00219 0.00237 0.00241 0.00227 0.00244 0.00352 0.00322 0.00300 0.00338 0.00308 0.00286 0.00304 0.00273 0.00252 0.00059 0.00066 0.00025 0.00032 -0.00053 -0.00037 -0.00016 0.00001 -0.00019 -0.00016 -0.00026 -0.00023 -0.00007 0.00019 -0.00023 0.00003 0.00003 0.00022 0.00000 0.00018 0.00013 -0.00005 -0.00014 -0.00032 2.82435 2.63878 2.68363 2.71310 2.36350 2.59487 2.76580 1.92748 2.89369 2.90578 2.09872 2.69021 2.67644 2.08773 2.08517 2.08644 2.08918 2.08507 2.08523 2.65340 2.67123 2.06820 2.67253 2.06827 2.66896 2.07023 2.06841 2.08985 2.09000 2.08176 2.08321 2.05963 2.13266 2.04380 2.10658 1.82127 1.92270 1.89210 1.97808 1.91058 1.93434 2.02149 2.19036 2.07042 1.92355 1.93130 1.92094 1.89767 1.89649 1.89316 1.91976 1.95051 1.91553 1.89043 1.90598 1.88070 2.10001 2.06712 2.11396 2.09783 2.09868 2.08655 2.09312 2.06841 2.12163 2.10538 2.08180 2.09600 2.08518 2.09393 2.10401 2.18276 1.87336 2.22641 1.94396 1.94242 1.88428 1.90038 1.89590 1.89575 2.99697 -1.15739 0.96195 2.77173 -0.41671 -1.06449 2.14583 -0.26469 2.91331 3.08701 -0.01699 -0.07262 3.10657 -2.08695 2.07200 -0.00694 1.07332 -1.05092 -3.12985 -3.10498 -1.00545 1.08677 1.08627 -3.09738 -1.00516 -1.08284 1.01669 3.10892 -3.07740 1.10534 -0.98004 -1.04434 3.13841 1.05303 1.11180 -0.98864 -3.07402 -0.00560 3.06539 -3.10374 -0.03275 -3.06563 0.05911 0.02792 -3.13053 3.08621 -0.06327 0.01392 -3.13556 -0.00469 3.13465 -3.12955 0.00979 0.00995 3.13999 -3.12351 0.00653 -0.01456 3.13865 3.12930 -0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000032 0.008681 0.002483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.893014e-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 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 15 15 15 5 6 9 14 14 14 15 27 7 8 16 9 10 17 18 19 20 21 22 11 12 23 13 24 13 25 26 28 29 30 1.4946 1.3963 1.4201 1.436 1.2506 1.3731 1.4636 1.02 1.5313 1.5375 1.1106 1.4236 1.4162 1.1048 1.1034 1.1041 1.1055 1.1034 1.1034 1.4041 1.4136 1.0944 1.4143 1.0945 1.4123 1.0955 1.0946 1.1059 1.106 1.1016 -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 = 0.0001|-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 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 A44 A45 A46 A47 A48 A49 A50 5 9 14 14 15 1 1 1 7 7 8 1 1 9 5 5 5 17 17 18 5 5 5 20 20 21 2 2 6 6 6 12 9 9 13 10 10 13 11 11 12 2 2 3 4 4 4 28 28 29 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 6 14 15 27 27 7 8 16 8 16 16 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 6 11 11 12 23 23 13 24 24 13 25 25 12 26 26 3 4 4 28 29 30 29 30 30 119.3686 117.9708 122.2055 117.1063 120.6801 104.3515 110.1466 108.4049 113.3652 109.4769 110.8113 115.8155 125.495 118.6361 110.2191 110.6602 110.0588 108.7281 108.66 108.4614 109.9934 111.7348 109.7796 108.3114 109.2146 107.7421 120.3265 118.4394 121.1138 120.1942 120.258 119.5407 119.9273 118.523 121.5481 120.6237 119.286 120.0901 119.4767 119.9737 120.5462 125.0658 107.3281 127.5687 111.3851 111.2841 107.9704 108.8774 108.6265 108.6201 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 14 14 9 9 15 15 27 27 14 14 14 27 27 27 1 1 1 8 8 8 16 16 16 1 1 1 7 7 7 16 16 16 1 1 10 10 1 1 9 9 2 2 6 6 6 6 23 23 9 9 24 24 10 10 25 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 6 6 9 9 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 8 16 9 10 6 11 3 4 2 3 2 3 28 29 30 28 29 30 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 11 2 11 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 171.6491 -66.3514 55.0429 158.854 -23.851 -60.8167 123.1258 -15.2711 166.8131 176.8595 -0.9882 -4.1693 177.983 -119.493 118.8082 -0.3087 61.5719 -60.1269 -179.2438 -178.0396 -57.7375 62.1282 62.1052 -177.5927 -57.727 -62.1799 58.1222 177.9878 -176.5238 63.1472 -56.324 -60.0298 179.6412 60.17 63.5275 -56.8015 -176.2727 -0.3547 175.596 -177.8456 -1.8949 -175.6172 3.4078 1.6084 -179.3666 176.8378 -3.6158 0.8126 -179.641 -0.2646 179.5912 -179.2966 0.5592 0.5682 179.896 -178.9642 0.3637 -0.8421 179.834 179.3033 -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|-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 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:7,8,15,12,13,10,11,5,6,9,14,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30OOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s2s6;s6;s9;s10;s11s12;s2s3s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779674 0.000000 3.607955 2.325189 0.000000 4.307147 2.293374 2.319959 0.000000 1.426184 3.824878 5.002057 5.384790 0.000000 1.362364 2.394259 3.310000 4.376089 2.378250 0.000000 2.403185 3.979829 5.459983 5.178530 1.521034 3.419035 0.000000 2.403365 5.127767 5.852046 6.468641 1.521010 3.419273 2.520144 0.000000 2.394437 1.362122 2.671058 3.532515 3.460900 1.394838 4.091642 4.689126 0.000000 2.381244 3.663860 4.303875 5.686584 2.969226 1.394892 4.300482 3.632318 2.416013 0.000000 3.664085 2.380963 3.298256 4.358029 4.632636 2.416041 5.347818 5.812798 1.394884 2.789910 0.000000 3.655339 4.151756 4.718916 6.233092 4.277612 2.415900 5.509047 4.999259 2.789677 1.394819 2.416103 0.000000 4.152108 3.655179 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-68.9123 -80.3009 -93.0890 4.8244 6.5853 -0.3389 11.8551 0.4665 -12.3216 4.8244 6.5853 -0.3389 51.5700 -38.8060 4.1108 -3.4683 18.7475 5.0239 2.7967 -0.1407 8.0633 -7.4891 -2389.3638 -1677.5285 -372.4953 107.6572 33.8876 40.9002 -23.5894 7.3461 -1.5335 -690.1099 -503.7176 -367.5414 19.5109 9.6227 11.7146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:7,8,15,12,13,10,11,5,6,9,14,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30OOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s2s6;s6;s9;s10;s11s12;s2s3s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.748890 0.000000 3.044766 2.385288 0.000000 3.803345 2.263186 2.354435 0.000000 1.494626 4.190235 3.874656 4.916952 0.000000 1.396347 2.466743 3.179574 4.225314 2.496147 0.000000 2.390276 4.819726 4.471203 4.957085 1.531306 3.715158 0.000000 2.486148 4.685780 3.609642 5.259067 1.537539 3.081215 2.564454 0.000000 2.389069 1.420102 2.845932 3.577385 3.743137 1.423580 4.761166 4.186889 0.000000 2.500379 3.747179 4.328862 5.619738 2.998520 1.416218 4.426317 3.392964 2.442267 0.000000 3.693262 2.426353 3.845772 4.619754 4.939029 2.462454 6.082894 5.250180 1.404060 2.828415 0.000000 3.766537 4.228747 5.039363 6.333936 4.403393 2.453112 5.828578 4.641437 2.809771 1.413627 2.441408 0.000000 4.236117 3.725531 4.851942 5.926021 5.211534 2.845328 6.538910 5.446237 2.439866 2.454976 1.414280 1.412296 0.000000 2.918058 1.435998 1.250601 1.373090 4.085538 3.083553 4.518363 4.274543 2.447794 4.418739 3.531891 5.097406 4.750224 0.000000 4.792864 3.669277 2.926145 1.463586 5.623733 5.398997 5.424859 5.747394 4.896851 6.770340 5.945052 7.563284 7.218586 2.483860 0.000000 2.124940 4.824487 4.817036 5.845621 1.110553 2.742814 2.170778 2.193328 4.135331 2.761622 5.159082 4.142387 5.167191 4.971284 6.659217 0.000000 3.374421 5.889965 5.337454 5.960348 2.175960 4.608673 1.104776 2.839510 5.753268 5.109999 7.033706 6.522610 7.369462 5.523423 6.285916 2.524247 0.000000 2.610686 4.867738 5.016999 5.080834 2.180535 3.903089 1.103413 3.517526 4.873992 4.641294 6.178035 6.001149 6.662589 4.795364 5.678320 2.503732 1.794674 0.000000 2.639823 4.578797 3.927675 4.249164 2.173397 4.004963 1.104081 2.802457 4.802579 4.951247 6.184470 6.304230 6.834662 3.990401 4.499120 3.088988 1.794451 1.791111 0.000000 3.444528 5.773083 4.598965 6.207554 2.179118 4.102692 2.821520 1.105523 5.273696 4.228256 6.308021 5.464841 6.396736 5.307148 6.555032 2.555780 2.648127 3.836909 3.155491 0.000000 2.788611 4.680815 3.692389 5.609381 2.199552 2.849197 3.525382 1.103409 3.916525 2.820764 4.743083 3.884366 4.737290 4.439091 6.226648 2.538101 3.846969 4.361003 3.816346 1.790586 0.000000 2.704698 4.400639 2.864253 4.578258 2.174805 3.384485 2.818444 1.103414 4.188622 4.012459 5.317075 5.178816 5.746352 3.677819 4.873006 3.101980 3.209428 3.812868 2.605346 1.800729 1.782433 0.000000 2.785727 4.643422 4.967256 6.322846 2.721802 2.182982 4.155935 3.112167 3.440782 1.094412 3.922746 2.172934 3.441039 5.163041 7.374039 2.151525 4.636600 4.417858 4.862450 3.713889 2.585879 3.974932 0.000000 4.541260 2.619674 4.159194 4.620983 5.869859 3.441225 6.910259 6.153061 2.153331 3.922474 1.094470 3.444869 2.194950 3.713486 5.929486 6.174539 7.905979 6.973513 6.893188 7.234190 5.680808 6.083507 5.016874 0.000000 4.662637 5.324226 6.031146 7.418301 5.070568 3.440279 6.526515 5.225934 3.905251 2.171080 3.436624 1.095511 2.178560 6.167183 8.625423 4.627195 7.101083 6.710051 7.103346 5.903360 4.381724 5.885195 2.489129 4.358109 0.000000 5.329977 4.602276 5.747461 6.786976 6.287350 3.939871 7.629517 6.461800 3.430945 3.448304 2.178302 2.182637 1.094551 5.647939 8.077742 6.196314 8.446845 7.740041 7.926368 7.384118 5.682535 6.756739 4.345454 2.533816 2.517835 0.000000 4.083851 2.313766 3.219887 1.019984 5.318268 4.456289 5.295307 5.893939 3.710324 5.848957 4.672500 6.501996 6.015846 2.049884 2.169301 6.144393 6.344341 5.206750 4.687126 6.856888 6.240434 5.337128 6.589898 4.586295 7.594011 6.838597 0.000000 5.783531 4.271505 3.688596 2.132012 6.690995 6.258821 6.524620 6.780044 5.571730 7.621896 6.458291 8.291640 7.792513 3.215768 1.105899 7.712605 7.389509 6.740936 5.600607 7.603266 7.190209 5.883375 8.301951 6.262684 9.364888 8.562792 2.582427 0.000000 4.978195 4.299634 3.672819 2.130818 5.653093 5.815826 5.154560 5.913930 5.503325 7.199407 6.669100 8.126966 7.907211 3.210817 1.105968 6.685670 5.944008 5.324866 4.164451 6.612986 6.558067 5.076744 7.692657 6.742295 9.177440 8.824414 2.573230 1.799340 0.000000 4.742114 3.930171 2.465893 2.085760 5.389811 5.329263 5.300210 5.226667 4.952418 6.615690 5.995568 7.428271 7.171630 2.537817 1.101576 6.469670 6.067629 5.761103 4.347586 5.977952 5.676977 4.244609 7.160529 6.065763 8.447148 8.038253 3.017638 1.792954 1.792938 0.000000 0.7075349 0.5053310 0.3328828 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= 175 175 175 175 175 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6761 LenP2D= 22369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.37D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -707.321244879951 -707.260008366116 0.061236513836 -707.549588804367 -0.289580438251 -707.498102076149 0.051486728218 -707.632224758091 -0.134122681942 -707.677087136683 -0.044862378592 -707.677764172825 -0.000677036141 -707.677895189617 -0.000131016792 -707.677905262073 -0.000010072455 -707.677904772672 0.000000489401 -707.677904681773 0.000000090898 -707.677904997523 -0.000000315750 -707.677905133463 -0.000000135940 -707.677905160735 -0.000000027273 -707.677905161374 -0.000000000638 -707.677905161387 -0.000000000013 -707.677905161411 -0.000000000024 -707.677905161 17 7.052603746642e+02 -3.682674621516e+03 1.255039274139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773305. IVT= 118330 IEndB= 118330 NGot= 2818572288 MDV= 2685763764 LenX= 2685763764 LenY= 2685730923 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75808643e-02 6.34850542e-01 1.01251188e+00 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029196254 0.012507767 -0.012560936 0.027427929 0.024487924 0.022240926 -0.001610015 -0.015706994 -0.032975269 -0.020670187 -0.008652636 0.007980127 -0.024616723 0.023362239 0.010567284 -0.009048906 -0.007308652 -0.002794396 0.008476464 0.002055479 0.003234711 -0.001610078 0.001283447 -0.007068385 -0.017367951 -0.022419555 -0.003314786 -0.011085862 -0.009092830 -0.001826222 0.003793439 -0.007060371 0.002525622 -0.008807411 -0.004385215 -0.003215971 0.000645611 -0.011530470 0.003451067 0.021228204 0.020150823 0.013813314 0.002087801 0.002727162 0.003475671 -0.002475138 -0.009276640 0.002154032 -0.005456053 0.003489162 0.002605017 0.002393386 -0.003295886 0.005262769 0.002369245 0.004213043 -0.004384536 -0.004785560 0.003838431 0.003013673 -0.003857603 -0.004814426 -0.003533783 0.004179965 0.004408520 -0.001977497 -0.002941714 0.005732716 -0.002842451 0.006185482 0.000411591 0.002343523 -0.005045055 -0.003399901 -0.002290750 0.000497063 -0.006030160 0.001250564 -0.003007689 0.000642087 0.004155513 0.011138774 -0.001962497 -0.000740274 0.005494261 0.008398066 -0.005384647 -0.002727932 -0.002772222 -0.003163911 0.032975269 0.010400921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -707.700029942670 -707.700250955542 -0.000221012872 -707.700245163501 0.000005792041 -707.700252902113 -0.000007738612 -707.700383894082 -0.000130991970 -707.700383580335 0.000000313748 -707.700384265208 -0.000000684873 -707.700384335107 -0.000000069899 -707.700384371430 -0.000000036322 -707.700384374228 -0.000000002799 -707.700384374239 -0.000000000011 -707.700384374258 -0.000000000018 -707.700384374292 -0.000000000034 -707.700384374 13 7.042762004603e+02 -3.688606378688e+03 1.258734857006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773305. IVT= 118330 IEndB= 118330 NGot= 2818572288 MDV= 2685763764 LenX= 2685763764 LenY= 2685730923 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 V V V V V V V V V V V V V V V V V V V -18.796579 -18.781031 -18.739240 -14.029225 -10.040227 -9.962192 -9.959788 -9.958217 -9.931743 -9.904804 -9.904484 -9.904181 -9.900284 -9.887115 -9.880918 -1.002295 -0.957159 -0.926516 -0.850868 -0.771786 -0.717277 -0.684157 -0.664331 -0.642999 -0.621131 -0.569524 -0.563413 -0.530413 -0.517924 -0.500451 -0.466468 -0.433691 -0.427733 -0.419989 -0.406516 -0.404059 -0.391753 -0.383428 -0.380201 -0.362049 -0.356810 -0.347504 -0.345251 -0.338893 -0.331268 -0.324112 -0.317697 -0.309638 -0.303059 -0.277870 -0.264100 -0.253205 -0.227304 -0.217171 -0.213015 -0.185815 -0.034359 -0.024774 0.003165 0.043791 0.068489 0.082236 0.090872 0.096141 0.103531 0.110770 0.119183 0.127573 0.133616 0.139592 0.145803 0.149222 0.152988 0.155902 0.169345 0.176723 0.180835 0.185250 0.191595 0.196845 0.207445 0.213756 0.225515 0.230468 0.237814 0.253523 0.257977 0.264855 0.268893 0.276788 0.292395 0.297155 0.306634 0.317947 0.325544 0.333649 0.336863 0.351668 0.353043 0.363813 0.370248 0.375839 0.378834 0.388187 0.398635 0.406544 0.412919 0.422228 0.425182 0.442091 0.455267 0.463322 0.478534 0.486310 0.508986 0.518854 0.535442 0.557837 0.572755 0.586909 0.618519 0.620411 0.627928 0.644453 0.659175 0.684397 0.697100 0.718024 0.759223 0.800742 0.830191 0.858638 0.874727 0.881087 0.892308 0.918289 0.920023 0.936910 0.952851 0.957268 0.981239 1.000100 1.014532 1.042296 1.054454 1.064369 1.073756 1.084314 1.101967 1.122070 1.138388 1.146851 1.163393 1.177322 1.213784 1.225403 1.259666 1.282526 1.288922 1.323059 1.392479 1.470807 1.702909 1.755238 1.843145 22.285253 22.374205 22.493227 22.533882 22.546609 22.587405 22.630014 22.641518 22.653251 22.669107 22.776240 31.464079 41.548067 41.558009 41.593942 29.115636 29.115913 29.117340 22.046359 15.960110 15.955699 15.961061 15.955772 15.958284 15.955557 15.955106 15.954686 15.956192 15.956013 15.956010 2.420597 2.522367 2.758969 2.066546 1.580834 1.529516 1.685150 1.701999 1.681595 1.368597 1.571964 1.758898 1.594115 1.488354 1.538358 1.427358 1.408785 1.549575 1.380551 1.213211 1.209632 1.427329 1.689910 1.456245 1.392195 1.381734 1.413955 1.293172 1.201322 1.369933 1.644327 1.404860 1.281450 1.458537 1.732925 1.920312 2.057494 2.274118 1.971953 1.566586 1.823033 1.509782 1.636626 2.366910 2.166493 1.623374 1.926704 1.221654 1.338511 1.597528 1.377928 1.447450 1.442602 1.159945 1.113147 1.052628 1.233398 1.512348 1.002745 1.040527 1.896563 1.237981 1.413082 1.669803 1.315284 1.231860 1.393228 1.500736 1.565227 1.177654 1.423941 1.408801 1.475551 1.521194 1.495065 1.969424 1.570293 1.781096 1.474851 1.558827 1.433665 1.840861 1.772640 1.453903 2.048686 1.909385 1.810907 1.695752 2.164848 1.845529 1.862968 1.813970 2.224413 2.373145 2.021123 1.818814 1.984441 2.152644 1.844788 2.398358 2.628985 1.928603 2.249630 2.551238 1.903734 2.232111 3.426957 2.139919 2.034150 2.156040 2.171851 2.356072 2.826408 2.567164 2.710376 2.795245 2.921875 2.786404 2.980552 2.858092 2.769141 2.926578 2.873099 2.959104 2.892606 2.888595 2.956538 2.981133 2.838435 2.753880 2.658725 2.619958 2.628702 2.615795 2.729908 2.673204 2.652680 2.919963 2.608122 2.754414 2.911499 2.710730 3.151412 2.785848 2.790466 3.687421 2.902333 5.119079 5.399525 5.448674 57.406667 57.395990 57.412866 57.401557 57.398970 57.406437 57.375034 57.396742 57.394843 57.396620 57.382436 80.073921 105.842821 105.846152 105.839956 7.042762004604D+02 PT2812.100S 2017-04-14T15:58:41.000+02:00 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 25 26 27 28 29 30 O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.264112 -0.307658 -0.244055 -0.373404 0.015793 0.245129 -0.689651 -0.684473 0.235556 -0.350857 -0.323202 -0.230678 -0.226551 0.276510 -0.611706 0.205071 0.204907 0.232646 0.223026 0.207817 0.222818 0.229473 0.242529 0.246934 0.230816 0.232078 0.323588 0.227929 0.230734 0.272993 0.00000 -9.96219 -9.95979 -9.95822 -9.93174 -9.90480 -9.90448 -9.90418 -9.90028 -9.88711 -9.88092 -1.00229 -0.95716 -0.92652 -0.85087 -0.77179 -0.71728 -0.68416 -0.66433 -0.64300 -0.62113 -0.56952 -0.56341 -0.53041 -0.51792 -0.50045 -0.46647 -0.43369 -0.42773 -0.41999 -0.40652 -0.40406 -0.39175 -0.38343 -0.38020 -0.36205 -0.35681 -0.34750 -0.34525 -0.33889 -0.33127 -0.32411 -0.31770 -0.30964 -0.30306 -0.27787 -0.26410 -0.25320 -0.22730 -0.21717 -0.21301 -0.18582 -0.03436 -0.02477 0.00317 0.04379 0.06849 0.08224 0.09087 0.09614 0.10353 0.11077 0.11918 0.12757 0.13362 0.13959 0.14580 0.14922 0.15299 0.15590 0.16934 0.17672 0.18084 0.18525 0.19159 0.19685 0.20745 0.21376 0.22552 0.23047 0.23781 0.25352 0.25798 0.26485 0.26889 0.27679 0.29239 0.29715 0.30663 0.31795 0.32554 0.33365 0.33686 0.35167 0.35304 0.36381 0.37025 0.37584 0.37883 0.38819 0.39864 0.40654 0.41292 0.42223 0.42518 0.44209 0.45527 0.46332 0.47853 0.48631 0.50899 0.51885 0.53544 0.55784 0.57275 0.58691 0.61852 0.62041 0.62793 0.64445 0.65917 0.68440 0.69710 0.71802 0.75922 0.80074 0.83019 0.85864 0.87473 0.88109 0.89231 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0.00012 0.05384 0.02210 0.00910 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85935 0.94146 0.92074 1.18883 0.97229 1.26850 0.37170 0.17988 0.45618 1.13231 0.85939 0.94199 0.90199 1.08176 1.15964 1.19970 0.30776 0.34318 0.41328 1.13251 0.85919 0.97321 0.85215 1.17292 1.17438 1.03905 0.38701 0.41275 0.25937 1.15908 0.83132 0.82081 0.68466 1.03523 1.07772 1.01738 0.23456 0.28704 0.22028 1.17451 0.81408 0.75058 0.53289 0.82981 0.79030 0.89965 0.09233 0.03198 0.05840 1.17441 0.81393 0.77363 0.29349 0.94809 0.77663 0.82044 -0.05031 -0.04692 0.19016 1.17423 0.81429 0.72622 0.69632 0.92072 0.87556 0.91983 0.20875 0.14660 0.21392 1.17422 0.81433 0.72550 0.69087 0.93883 0.92740 0.85447 0.23312 0.21885 0.11163 1.17438 0.81397 0.76621 0.33749 0.76244 0.92945 0.85649 -0.01241 -0.05871 0.19042 1.17432 0.81414 0.74744 0.51855 0.90982 0.92098 0.80555 0.11776 0.06189 0.27555 1.17438 0.81408 0.75373 0.54095 0.94145 0.90766 0.77168 0.11188 0.08826 0.24111 1.17441 0.81414 0.75348 0.53613 0.93427 0.90554 0.76497 0.09917 0.01297 0.24333 1.17438 0.81420 0.75211 0.52331 0.90032 0.93366 0.77980 -0.03746 0.14219 0.25040 1.17455 0.81437 0.80108 0.13697 0.83138 0.78895 0.83341 0.08854 0.13841 0.10004 1.17424 0.81446 0.73190 0.69555 0.90651 0.85206 0.93278 0.16769 0.13567 0.19347 0.51906 0.29065 0.50866 0.28751 0.50921 0.25849 0.50800 0.26476 0.50860 0.28680 0.51048 0.24600 0.50515 0.24008 0.51548 0.24989 0.51187 0.23940 0.51603 0.25986 0.51560 0.25617 0.49021 0.17716 0.51133 0.25950 0.51145 0.26069 0.50501 0.22605 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 25 26 27 28 29 30 O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.291263 -0.340989 -0.262527 -0.368075 0.025476 0.306436 -0.696456 -0.689212 0.240274 -0.345997 -0.345170 -0.238409 -0.232919 0.292305 -0.604328 0.190297 0.203831 0.232302 0.227238 0.204605 0.243520 0.254773 0.234633 0.248726 0.224108 0.228232 0.332620 0.229170 0.227859 0.268942 0.00000 8.25929616e-02 6.80308894e-01 5.29268858e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2099 1.7292 1.3453 2.2009 -68.9291 -78.3826 -95.3635 2.5904 4.2990 2.1156 11.9626 2.5091 -14.4718 2.5904 4.2990 2.1156 48.9154 -24.5011 -13.8490 3.3736 17.8093 1.7810 10.8355 4.2106 -11.3100 -1.0941 -1907.5364 -1934.7433 -361.6874 -91.3919 65.6628 -170.8171 27.4540 53.5876 20.1073 -635.9343 -423.2215 -432.5594 13.2578 17.3395 -70.9423 0 -707.7003844 3.119E-9 4.787E-5 8.893934,1.8654869,-10.7594209,1.9258997,3.1962197,1.5729228 C01 [X(C11H15N1O3)] 0.082593 0.6803089 0.5292689 @ -0.000022059 0.000076608 0.000029277 -0.000003317 0.000125421 -0.000130725 -0.000030701 -0.000003906 -0.000148358 0.000079360 0.000017168 0.000029869 0.000043713 -0.000100226 0.000063886 -0.000049589 0.000053844 0.000031516 0.000017551 0.000028329 -0.000012858 -0.000034171 -0.000050076 -0.000080440 0.000035380 -0.000075250 0.000024192 -0.000043387 -0.000079967 -0.000013297 -0.000027987 -0.000061158 -0.000032278 0.000040498 0.000043187 0.000013738 0.000001477 -0.000015891 -0.000009899 0.000013917 -0.000071973 0.000241658 0.000017919 -0.000001966 0.000006285 -0.000007883 0.000010927 0.000021931 -0.000009021 -0.000003732 0.000005646 0.000000865 -0.000006474 0.000007996 0.000002648 0.000004710 -0.000023740 0.000010612 0.000033200 -0.000008380 -0.000014936 0.000032253 0.000008282 0.000028504 0.000024384 0.000023673 -0.000009520 0.000029126 0.000001851 0.000021507 0.000024533 -0.000004487 -0.000016991 0.000015333 -0.000004918 -0.000000385 -0.000000964 0.000005184 -0.000020366 -0.000039887 -0.000010356 0.000001193 -0.000007490 0.000003323 -0.000012070 0.000011253 -0.000013262 -0.000012761 -0.000011319 -0.000025311 194.12259999999992 AuxInfo=1/0/N:7,8,15,12,13,10,11,5,6,9,14,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30OOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s2s6;s6;s9;s10;s11s12;s2s3s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000004944 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:7,8,15,12,13,10,11,5,6,9,14,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30OOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s2s6;s6;s9;s10;s11s12;s2s3s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1268.inp" -scrdir="/scratch/" chk=000004944-Freq.chk nprocshared=12 mem=21GB #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 000004944 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000244 0.000058 0.073862 0.017915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.574894e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1017.8949767674 180 420 180 56 56 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 30 30 30 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 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:7,8,15,12,13,10,11,5,6,9,14,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30OOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s2s6;s6;s9;s10;s11s12;s2s3s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.748889 0.000000 3.044766 2.385288 0.000000 3.803344 2.263186 2.354435 0.000000 1.494626 4.190234 3.874656 4.916952 0.000000 1.396347 2.466742 3.179575 4.225314 2.496146 0.000000 2.390275 4.819725 4.471203 4.957084 1.531307 3.715157 0.000000 2.486148 4.685780 3.609642 5.259067 1.537538 3.081215 2.564454 0.000000 2.389068 1.420102 2.845932 3.577385 3.743137 1.423580 4.761165 4.186889 0.000000 2.500379 3.747178 4.328862 5.619737 2.998520 1.416218 4.426317 3.392964 2.442267 0.000000 3.693262 2.426353 3.845772 4.619754 4.939029 2.462454 6.082894 5.250180 1.404060 2.828415 0.000000 3.766537 4.228747 5.039363 6.333936 4.403393 2.453113 5.828578 4.641437 2.809771 1.413628 2.441408 0.000000 4.236117 3.725530 4.851942 5.926021 5.211534 2.845328 6.538910 5.446237 2.439866 2.454976 1.414280 1.412296 0.000000 2.918058 1.435998 1.250602 1.373090 4.085537 3.083553 4.518362 4.274543 2.447794 4.418739 3.531891 5.097406 4.750224 0.000000 4.792863 3.669277 2.926145 1.463585 5.623733 5.398997 5.424858 5.747393 4.896850 6.770339 5.945052 7.563284 7.218585 2.483859 0.000000 2.124940 4.824486 4.817036 5.845621 1.110553 2.742814 2.170779 2.193328 4.135330 2.761621 5.159081 4.142386 5.167190 4.971284 6.659216 0.000000 3.374420 5.889964 5.337454 5.960348 2.175960 4.608672 1.104775 2.839510 5.753267 5.109999 7.033705 6.522610 7.369461 5.523422 6.285915 2.524247 0.000000 2.610686 4.867738 5.016999 5.080834 2.180535 3.903089 1.103413 3.517525 4.873992 4.641293 6.178035 6.001149 6.662589 4.795363 5.678319 2.503733 1.794673 0.000000 2.639823 4.578797 3.927675 4.249163 2.173398 4.004963 1.104081 2.802457 4.802579 4.951247 6.184471 6.304231 6.834663 3.990401 4.499119 3.088989 1.794451 1.791111 0.000000 3.444528 5.773082 4.598965 6.207554 2.179118 4.102691 2.821519 1.105522 5.273695 4.228256 6.308020 5.464841 6.396736 5.307147 6.555031 2.555779 2.648127 3.836908 3.155491 0.000000 2.788611 4.680814 3.692388 5.609381 2.199551 2.849197 3.525382 1.103409 3.916524 2.820763 4.743083 3.884367 4.737290 4.439091 6.226647 2.538100 3.846969 4.361003 3.816346 1.790585 0.000000 2.704698 4.400638 2.864253 4.578258 2.174805 3.384484 2.818444 1.103414 4.188622 4.012459 5.317074 5.178816 5.746352 3.677819 4.873005 3.101980 3.209428 3.812868 2.605346 1.800729 1.782433 0.000000 2.785727 4.643422 4.967257 6.322846 2.721802 2.182982 4.155935 3.112167 3.440782 1.094413 3.922747 2.172935 3.441040 5.163041 7.374038 2.151525 4.636599 4.417858 4.862450 3.713888 2.585879 3.974932 0.000000 4.541259 2.619673 4.159193 4.620983 5.869858 3.441224 6.910258 6.153060 2.153331 3.922473 1.094469 3.444869 2.194949 3.713485 5.929486 6.174538 7.905978 6.973513 6.893188 7.234189 5.680807 6.083506 5.016874 0.000000 4.662637 5.324225 6.031146 7.418301 5.070568 3.440279 6.526515 5.225934 3.905251 2.171080 3.436624 1.095511 2.178560 6.167183 8.625422 4.627195 7.101082 6.710051 7.103347 5.903360 4.381724 5.885194 2.489129 4.358108 0.000000 5.329977 4.602275 5.747461 6.786976 6.287349 3.939871 7.629517 6.461800 3.430946 3.448304 2.178303 2.182638 1.094552 5.647939 8.077741 6.196314 8.446845 7.740041 7.926369 7.384118 5.682536 6.756739 4.345455 2.533816 2.517835 0.000000 4.083851 2.313766 3.219887 1.019984 5.318268 4.456289 5.295306 5.893939 3.710324 5.848957 4.672499 6.501996 6.015846 2.049885 2.169301 6.144392 6.344341 5.206749 4.687126 6.856888 6.240433 5.337128 6.589899 4.586295 7.594011 6.838597 0.000000 5.783531 4.271505 3.688596 2.132011 6.690995 6.258821 6.524620 6.780044 5.571730 7.621896 6.458291 8.291640 7.792513 3.215768 1.105899 7.712605 7.389508 6.740935 5.600607 7.603265 7.190208 5.883374 8.301952 6.262684 9.364888 8.562792 2.582427 0.000000 4.978195 4.299634 3.672819 2.130818 5.653093 5.815826 5.154560 5.913929 5.503325 7.199407 6.669100 8.126967 7.907211 3.210817 1.105968 6.685670 5.944007 5.324866 4.164451 6.612986 6.558067 5.076744 7.692658 6.742295 9.177440 8.824414 2.573230 1.799340 0.000000 4.742114 3.930171 2.465893 2.085760 5.389811 5.329263 5.300209 5.226667 4.952418 6.615690 5.995568 7.428272 7.171630 2.537817 1.101576 6.469671 6.067629 5.761103 4.347586 5.977952 5.676976 4.244609 7.160529 6.065763 8.447148 8.038254 3.017638 1.792954 1.792938 0.000000 C11H15NO3 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 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:7,8,15,12,13,10,11,5,6,9,14,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30OOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s2s6;s6;s9;s10;s11s12;s2s3s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7075350 0.5053310 0.3328828 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= 7260 NPrTT= 36945 LenC2= 6761 LenP2D= 22369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.37D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -707.364950254281 -707.270832832113 0.094117422168 -707.562446024385 -0.291613192272 -707.553149277409 0.009296746975 -707.651727187911 -0.098577910502 -707.699473604133 -0.047746416221 -707.700081984758 -0.000608380625 -707.700289282697 -0.000207297939 -707.700311548623 -0.000022265927 -707.700314348580 -0.000002799956 -707.700350181305 -0.000035832725 -707.700350461471 -0.000000280166 -707.700350434090 0.000000027381 -707.700350660501 -0.000000226411 -707.700350674362 -0.000000013861 -707.700350674779 -0.000000000417 -707.700350674854 -0.000000000074 -707.700350674858 -0.000000000004 -707.700350675 18 7.042764959987e+02 -3.688607081733e+03 1.258735258292e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135774325. IVT= 119350 IEndB= 119350 NGot= 2818572288 MDV= 2685762744 LenX= 2685762744 LenY= 2685729903 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663836. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.47D-15 1.08D-09 XBig12= 2.74D+02 8.55D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.47D-15 1.08D-09 XBig12= 7.45D+01 2.09D+00. 90 vectors produced by pass 2 Test12= 7.47D-15 1.08D-09 XBig12= 3.20D-01 6.19D-02. 90 vectors produced by pass 3 Test12= 7.47D-15 1.08D-09 XBig12= 1.06D-04 8.78D-04. 56 vectors produced by pass 4 Test12= 7.47D-15 1.08D-09 XBig12= 1.27D-08 1.07D-05. 4 vectors produced by pass 5 Test12= 7.47D-15 1.08D-09 XBig12= 1.61D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 7.47D-15 1.08D-09 XBig12= 5.80D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 422 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.461 -10.637 146.856 10.541 2.179 89.408 292.843 -11.479 258.331 32.825 11.204 159.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1310.100S 2017-04-14T16:00:45.000+02:00 -18.79657 -18.78102 -18.73923 -14.02923 -10.04022 -9.96218 -9.95979 -9.95820 -9.93174 -9.90479 -9.90447 -9.90417 -9.90028 -9.88712 -9.88092 -1.00229 -0.95716 -0.92651 -0.85087 -0.77178 -0.71728 -0.68415 -0.66433 -0.64300 -0.62113 -0.56952 -0.56341 -0.53041 -0.51792 -0.50045 -0.46647 -0.43369 -0.42773 -0.41998 -0.40652 -0.40406 -0.39175 -0.38342 -0.38020 -0.36205 -0.35681 -0.34750 -0.34525 -0.33889 -0.33126 -0.32411 -0.31769 -0.30964 -0.30306 -0.27786 -0.26409 -0.25320 -0.22730 -0.21717 -0.21301 -0.18581 -0.03436 -0.02476 0.00317 0.04380 0.06849 0.08224 0.09087 0.09615 0.10354 0.11078 0.11920 0.12757 0.13363 0.13960 0.14582 0.14923 0.15299 0.15591 0.16939 0.17673 0.18084 0.18527 0.19160 0.19685 0.20745 0.21379 0.22555 0.23049 0.23784 0.25356 0.25799 0.26487 0.26891 0.27681 0.29241 0.29724 0.30663 0.31795 0.32558 0.33367 0.33687 0.35167 0.35306 0.36381 0.37026 0.37583 0.37884 0.38820 0.39867 0.40666 0.41295 0.42221 0.42525 0.44210 0.45528 0.46335 0.47854 0.48634 0.50897 0.51887 0.53543 0.55785 0.57275 0.58703 0.61851 0.62042 0.62791 0.64456 0.65913 0.68439 0.69712 0.71804 0.75925 0.80075 0.83020 0.85866 0.87476 0.88109 0.89231 0.91831 0.92002 0.93693 0.95286 0.95728 0.98124 1.00013 1.01453 1.04232 1.05446 1.06440 1.07377 1.08433 1.10197 1.12209 1.13841 1.14685 1.16346 1.17733 1.21380 1.22540 1.25968 1.28254 1.28894 1.32308 1.39251 1.47081 1.70291 1.75522 1.84319 22.28526 22.37421 22.49322 22.53389 22.54662 22.58742 22.63001 22.64151 22.65326 22.66912 22.77625 31.46408 41.54808 41.55802 41.59395 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 25 26 27 28 29 30 O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.291344 -0.341017 -0.262591 -0.368135 0.025297 0.306461 -0.696424 -0.689023 0.240408 -0.345876 -0.345351 -0.238351 -0.232983 0.292418 -0.604216 0.190335 0.203846 0.232306 0.227231 0.204589 0.243494 0.254711 0.234653 0.248765 0.224069 0.228244 0.332615 0.229148 0.227830 0.268892 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N C C C C C C C C C C C -0.291344 -0.341017 -0.262591 -0.035520 0.215632 0.306461 -0.033042 0.013772 0.240408 -0.111223 -0.096586 -0.014282 -0.004740 0.292418 0.121653 0.00000 -4.66640504e-01 4.94171553e-01 -5.36368194e-01 1.74461246e+02 -1.06369260e+01 1.46855811e+02 1.05409964e+01 2.17891044e+00 8.94079883e+01 -11.2204 -5.2000 -0.0004 -0.0004 0.0007 6.2315 32.2880 42.8731 57.1354 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2391 42.7716 57.0670 77.9641 85.7231 97.4132 127.1271 161.2040 174.2189 186.8049 232.4413 244.1146 266.4855 293.7463 326.1195 353.0964 394.6952 441.1098 457.3397 490.8801 540.3543 578.3414 581.0798 606.7587 647.6216 689.7230 725.4307 743.4249 754.4733 793.6044 845.4026 853.0685 881.7305 922.1042 926.2683 931.0830 944.7576 966.0855 1035.5803 1068.4286 1094.1028 1104.1495 1125.8798 1146.5426 1154.3266 1160.4474 1170.1448 1185.1021 1207.4492 1240.5724 1266.6731 1316.6298 1344.1444 1380.8441 1384.8058 1398.5193 1429.8149 1437.3005 1453.0127 1459.7240 1465.2674 1470.2629 1481.7688 1482.5161 1490.0637 1514.4490 1588.1819 1609.9121 1708.6159 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