Gaussian 09 GINC-KIMIK2027 CBGUSER 000232121 EM64L-G09RevD.01 20-Dec-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 178.12319999999994 0 1 AuxInfo=1/0/N:14,13,12,9,10,7,8,5,6,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:27OO1NC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s1;s5;s4;s4;s7;s8;s1s2s3;s9s10;s6;s6;s5;s5;s7;s8;s3;s9;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28456.inp" -scrdir="/scratch/" chk=000232121.chk nprocshared=4 mem=7GB #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 000232121 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 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 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 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 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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 13 13 13 14 14 5 11 11 4 11 19 7 8 6 15 16 13 14 9 17 10 18 12 20 12 21 22 23 24 25 26 27 1.4616 1.3881 1.2118 1.4326 1.3975 1.0251 1.41 1.4048 1.5095 1.107 1.1087 1.4917 1.3347 1.3954 1.0867 1.3957 1.0947 1.3988 1.0901 1.3986 1.0905 1.0874 1.103 1.1004 1.0973 1.0786 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 11 3 3 7 1 1 1 6 6 15 5 5 13 4 4 9 4 4 10 7 7 12 8 8 12 1 1 2 9 9 10 6 6 6 23 23 24 6 6 26 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 11 11 19 19 7 8 8 6 15 16 15 16 16 13 14 14 9 17 17 10 18 18 12 20 20 12 21 21 2 3 3 10 22 22 23 24 25 24 25 25 26 27 27 116.5832 124.759 117.6559 117.5582 117.0534 122.1731 120.7731 110.1211 100.8564 109.764 113.6682 111.5944 110.3122 115.9903 120.5288 123.4662 119.0479 121.0536 119.8986 119.0563 120.695 120.2487 120.6267 119.4846 119.8887 120.731 119.3483 119.9207 123.8785 106.5751 129.5448 119.765 120.1047 120.1303 111.8943 110.6964 112.6198 106.8689 107.2692 107.1901 124.2249 123.2 112.5749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 11 11 19 19 4 4 19 19 3 3 8 8 3 3 7 7 1 1 15 15 16 16 5 5 5 14 14 14 5 5 13 13 4 4 17 17 4 4 18 18 7 7 20 20 8 8 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 11 11 4 4 4 4 11 11 11 11 7 7 7 7 8 8 8 8 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 6 15 16 2 3 7 8 7 8 1 2 1 2 9 17 9 17 10 18 10 18 13 14 13 14 13 14 23 24 25 23 24 25 26 27 26 27 12 20 12 20 12 21 12 21 10 22 10 22 9 22 9 22 -93.6074 146.0223 29.6313 -3.9904 176.427 -179.1932 1.0248 -1.1302 179.0878 177.486 -2.0646 -0.5787 179.8707 -179.7342 0.2527 0.051 -179.962 179.7378 -0.3082 -0.0363 179.9178 53.7697 -127.5729 166.0782 -15.2644 -68.3928 110.2646 39.8114 -79.2761 160.7454 -138.8022 102.1102 -17.8682 2.3803 -177.7849 -179.0664 0.7684 -0.0291 179.9859 179.9838 -0.0012 -0.0006 179.9867 -179.9549 0.0325 -0.007 -179.9854 179.9779 -0.0005 0.0222 -179.9994 -179.9651 0.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5501 LenP2D= 18468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.35D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00465 0.00947 0.01232 0.01345 0.01432 0.01656 0.01779 0.01958 0.02005 0.02056 0.02087 0.02106 0.02110 0.02120 0.02128 0.02131 0.02913 0.02974 0.06538 0.06735 0.07044 0.07164 0.07398 0.11661 0.14173 0.14979 0.15922 0.15999 0.16000 0.16000 0.16000 0.16006 0.16009 0.16021 0.16038 0.16153 0.21986 0.22008 0.22720 0.23419 0.23607 0.24062 0.25066 0.25326 0.26068 0.29125 0.31756 0.32459 0.32861 0.33225 0.33345 0.33605 0.33889 0.34061 0.34632 0.34765 0.34840 0.35155 0.35267 0.35980 0.36123 0.37034 0.41068 0.41492 0.43542 0.44149 0.45301 0.45868 0.46009 0.48781 0.49926 0.51778 0.59470 0.88631 RFO step: Lambda=-7.60436386D-08. 1 2 0.00066127 0.00000035 0.00000013 0.00000006 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 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 2.82627 2.66940 2.37433 2.68854 2.61490 1.93239 2.68529 2.68326 2.86419 2.08202 2.09209 2.86385 2.56811 2.66326 2.07429 2.66777 2.06339 2.67306 2.07042 2.67169 2.07088 2.06928 2.09164 2.09125 2.08396 2.07267 2.07088 2.02972 2.23378 2.04886 2.00052 2.04597 2.14573 2.09148 1.92993 1.83783 1.87336 1.95134 1.94196 1.92515 2.02803 2.09901 2.15568 2.09784 2.09259 2.09275 2.08038 2.08832 2.11449 2.10012 2.08480 2.09827 2.11649 2.07498 2.09171 2.17742 1.87259 2.23317 2.08006 2.10056 2.10257 1.93681 1.93073 1.94793 1.86079 1.89770 1.88700 2.12545 2.12157 2.03614 -1.92219 2.25033 0.19901 -0.00747 3.13505 3.13415 -0.00763 -0.01439 3.12702 3.13520 -0.00543 0.00040 -3.14023 3.14121 -0.00069 -0.00020 3.14108 -3.14152 -0.00007 -0.00012 3.14133 1.02966 -2.14361 3.07143 -0.10184 -1.05052 2.05939 0.94091 -1.12080 3.06056 -2.16786 2.05361 -0.04821 0.05080 -3.08326 -3.12489 0.02424 0.00034 -3.14152 -3.14094 0.00038 0.00031 3.14119 -3.14114 -0.00026 -0.00016 3.14157 -3.14148 0.00024 -0.00017 3.14129 -3.14105 0.00041 -0.00008 0.00004 0.00005 0.00002 -0.00005 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00005 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 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 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00003 0.00007 -0.00005 -0.00011 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00005 -0.00004 -0.00012 0.00003 0.00003 -0.00006 0.00003 0.00001 -0.00003 0.00008 -0.00002 0.00002 0.00006 -0.00008 -0.00006 0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00008 -0.00004 0.00012 -0.00001 0.00000 0.00000 0.00005 -0.00008 -0.00007 0.00003 0.00006 0.00001 -0.00007 -0.00003 0.00010 0.00023 0.00013 0.00019 -0.00019 -0.00027 0.00033 0.00029 0.00003 -0.00002 -0.00039 -0.00048 -0.00010 -0.00018 -0.00007 -0.00002 -0.00002 0.00002 0.00005 0.00012 0.00001 0.00007 -0.00054 -0.00069 -0.00047 -0.00063 -0.00056 -0.00071 -0.00029 -0.00031 -0.00023 -0.00013 -0.00015 -0.00006 0.00025 0.00029 0.00008 0.00013 0.00003 0.00001 -0.00001 -0.00004 0.00000 0.00002 -0.00007 -0.00004 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00016 0.00012 0.00001 0.00006 -0.00004 0.00000 -0.00003 0.00002 -0.00005 0.00004 0.00002 -0.00001 -0.00005 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00004 0.00023 0.00011 -0.00005 -0.00006 -0.00004 0.00003 0.00001 0.00003 0.00017 0.00020 -0.00002 -0.00022 -0.00013 -0.00016 0.00010 0.00006 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00018 0.00010 0.00008 0.00002 -0.00001 0.00000 -0.00004 -0.00004 0.00005 -0.00003 0.00001 0.00005 -0.00008 -0.00006 0.00014 -0.00010 -0.00020 -0.00023 0.00038 0.00033 0.00052 0.00069 0.00010 0.00026 -0.00036 -0.00041 0.00006 0.00000 0.00015 0.00009 -0.00001 -0.00007 -0.00008 -0.00017 0.00009 0.00000 -0.00027 -0.00025 -0.00005 -0.00003 -0.00039 -0.00038 0.00085 0.00094 0.00087 0.00083 0.00092 0.00085 0.00005 -0.00007 0.00006 -0.00006 -0.00009 -0.00001 -0.00004 0.00004 -0.00007 -0.00009 0.00003 0.00001 0.00012 0.00009 0.00004 0.00002 -0.00004 -0.00002 -0.00002 0.00001 -0.00041 0.00016 0.00008 0.00001 -0.00015 0.00003 -0.00003 0.00002 -0.00003 0.00004 0.00004 -0.00003 -0.00003 -0.00007 -0.00002 -0.00006 0.00000 -0.00003 -0.00002 -0.00006 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00008 -0.00009 0.00011 0.00014 -0.00002 -0.00012 -0.00001 0.00004 -0.00003 0.00010 0.00015 0.00022 0.00004 -0.00029 -0.00019 -0.00013 0.00009 0.00003 0.00001 -0.00005 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00026 0.00006 0.00020 0.00001 -0.00001 0.00000 0.00001 -0.00011 -0.00003 0.00000 0.00007 0.00006 -0.00015 -0.00009 0.00023 0.00013 -0.00007 -0.00003 0.00019 0.00006 0.00085 0.00098 0.00012 0.00025 -0.00075 -0.00089 -0.00004 -0.00018 0.00008 0.00007 -0.00004 -0.00005 -0.00003 -0.00005 0.00010 0.00007 -0.00081 -0.00094 -0.00052 -0.00066 -0.00095 -0.00109 0.00056 0.00063 0.00065 0.00071 0.00077 0.00079 0.00030 0.00022 0.00015 0.00007 -0.00006 -0.00001 -0.00005 0.00000 -0.00007 -0.00007 -0.00004 -0.00004 0.00009 0.00006 0.00004 0.00001 -0.00003 0.00000 -0.00003 0.00000 2.82587 2.66956 2.37440 2.68855 2.61475 1.93242 2.68525 2.68328 2.86415 2.08206 2.09212 2.86383 2.56808 2.66319 2.07428 2.66771 2.06339 2.67303 2.07039 2.67163 2.07087 2.06926 2.09163 2.09123 2.08393 2.07259 2.07079 2.02984 2.23392 2.04884 2.00041 2.04596 2.14577 2.09146 1.93004 1.83798 1.87358 1.95138 1.94167 1.92496 2.02789 2.09911 2.15571 2.09785 2.09255 2.09279 2.08039 2.08828 2.11452 2.10012 2.08479 2.09827 2.11649 2.07496 2.09174 2.17716 1.87266 2.23336 2.08006 2.10055 2.10257 1.93683 1.93062 1.94790 1.86079 1.89777 1.88706 2.12531 2.12148 2.03637 -1.92207 2.25026 0.19898 -0.00727 3.13511 3.13501 -0.00665 -0.01426 3.12727 3.13445 -0.00632 0.00035 -3.14041 3.14129 -0.00062 -0.00024 3.14104 -3.14155 -0.00012 -0.00002 3.14140 1.02886 -2.14456 3.07091 -0.10250 -1.05148 2.05830 0.94148 -1.12018 3.06120 -2.16715 2.05438 -0.04743 0.05110 -3.08304 -3.12474 0.02431 0.00028 -3.14152 -3.14099 0.00039 0.00024 3.14113 -3.14118 -0.00030 -0.00006 -3.14155 -3.14144 0.00025 -0.00020 3.14129 -3.14108 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000019 0.002611 0.000661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.693882e-08 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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 13 13 13 14 14 5 11 11 4 11 19 7 8 6 15 16 13 14 9 17 10 18 12 20 12 21 22 23 24 25 26 27 1.4956 1.4126 1.2564 1.4227 1.3837 1.0226 1.421 1.4199 1.5157 1.1018 1.1071 1.5155 1.359 1.4093 1.0977 1.4117 1.0919 1.4145 1.0956 1.4138 1.0959 1.095 1.1068 1.1066 1.1028 1.0968 1.0959 -DE/DX = -0.0001|-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|-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 5 4 4 11 3 3 7 1 1 1 6 6 15 5 5 13 4 4 9 4 4 10 7 7 12 8 8 12 1 1 2 9 9 10 6 6 6 23 23 24 6 6 26 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 11 11 19 19 7 8 8 6 15 16 15 16 16 13 14 14 9 17 17 10 18 18 12 20 20 12 21 21 2 3 3 10 22 22 23 24 25 24 25 25 26 27 27 116.2946 127.9863 117.3911 114.6216 117.2254 122.9415 119.8332 110.577 105.3 107.3356 111.8035 111.2661 110.3028 116.1974 120.2646 123.5113 120.1974 119.8968 119.9058 119.1971 119.6517 121.1511 120.3278 119.4502 120.222 121.2661 118.8875 119.8463 124.7572 107.2918 127.951 119.1784 120.3534 120.4682 110.9712 110.6226 111.6081 106.6154 108.7304 108.1169 121.7796 121.5571 116.662 -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 = -0.0001|-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 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 11 11 11 5 5 11 11 19 19 4 4 19 19 3 3 8 8 3 3 7 7 1 1 15 15 16 16 5 5 5 14 14 14 5 5 13 13 4 4 17 17 4 4 18 18 7 7 20 20 8 8 21 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 5 11 11 4 4 4 4 11 11 11 11 7 7 7 7 8 8 8 8 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 6 15 16 2 3 7 8 7 8 1 2 1 2 9 17 9 17 10 18 10 18 13 14 13 14 13 14 23 24 25 23 24 25 26 27 26 27 12 20 12 20 12 21 12 21 10 22 10 22 9 22 9 -110.1336 128.9347 11.4027 -0.4279 179.6251 179.5738 -0.4369 -0.8243 179.165 179.6339 -0.3109 0.0227 -179.9221 179.9783 -0.0395 -0.0114 179.9708 -179.9961 -0.0041 -0.007 179.985 58.9953 -122.82 175.9801 -5.8352 -60.1905 117.9941 53.9103 -64.2174 175.357 -124.2092 117.6631 -2.7625 2.9107 -176.6577 -179.043 1.3887 0.0195 -179.9957 -179.9628 0.0221 0.0177 179.9771 -179.9741 -0.0148 -0.0089 -180.0013 -179.9936 0.0139 -0.0099 179.9826 -179.9688 -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 0 178.12319999999994 AuxInfo=1/0/N:14,13,12,9,10,7,8,5,6,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:27OO1NC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s1;s5;s4;s4;s7;s8;s1s2s3;s9s10;s6;s6;s5;s5;s7;s8;s3;s9;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295720 0.000000 2.233063 2.361734 0.000000 3.619007 2.995851 1.432591 0.000000 1.461633 2.735419 3.599318 4.901069 0.000000 2.435733 3.451547 4.331927 5.579302 1.509464 0.000000 4.629286 4.383628 2.424470 1.410049 6.022787 6.669278 0.000000 4.321779 2.879164 2.483718 1.404763 5.355714 5.997299 2.447140 0.000000 5.937271 5.348236 3.705590 2.417850 7.284982 7.908429 1.395386 2.806327 0.000000 5.703146 4.218380 3.743557 2.413659 6.750005 7.356965 2.804059 1.395695 2.419794 0.000000 1.388075 1.211759 1.397515 2.507634 2.424651 3.246821 3.744225 2.977713 4.920007 4.371195 0.000000 6.393015 5.288844 4.224401 2.792784 7.603158 8.213692 2.427447 2.428837 1.398807 1.398649 5.178546 0.000000 2.934895 3.162711 4.143531 5.142885 2.545035 1.491725 6.255959 5.384309 7.363206 6.646970 3.167982 7.538773 0.000000 3.516726 4.767474 5.528931 6.829848 2.471216 1.334748 7.844464 7.317157 9.121802 8.677612 4.517030 9.497265 2.490529 0.000000 1.992833 3.657950 4.186406 5.551057 1.107021 2.201271 6.553499 6.139969 7.865966 7.528616 3.195511 8.296542 3.502067 2.650941 0.000000 2.112262 2.364932 3.879329 5.000706 1.108739 2.177077 6.254877 5.182913 7.412060 6.543039 2.533429 7.542163 2.907546 3.153168 1.818500 0.000000 4.630069 4.905612 2.644771 2.179446 6.083263 6.714340 1.086697 3.435594 2.154001 3.890731 4.042201 3.409550 6.442864 7.782085 6.478074 6.482964 0.000000 4.063455 2.156132 2.739868 2.177552 4.844868 5.468804 3.441517 1.094704 3.901027 2.164645 2.678118 3.420391 4.842684 6.803250 5.707586 4.495157 4.345499 0.000000 2.306639 3.222480 1.025102 2.113396 3.766644 4.471174 2.573419 3.384348 3.964204 4.526341 2.080735 4.762973 4.469052 5.521057 4.146224 4.282382 2.348952 3.753075 0.000000 6.779572 6.383848 4.575208 3.406681 8.174375 8.783235 2.152349 3.896378 1.090054 3.407706 5.867678 2.159750 8.263638 9.950762 8.691708 8.373507 2.473590 4.991075 4.651798 0.000000 6.411621 4.637600 4.629967 3.401600 7.310900 7.883792 3.894600 2.151564 3.408405 1.090542 5.034883 2.160354 7.100695 9.216154 8.142233 6.965642 4.981265 2.481656 5.489798 4.308669 0.000000 7.476748 6.291357 5.311680 3.880148 8.670524 9.264257 3.411033 3.412262 2.159825 2.159956 6.247122 1.087365 8.536765 10.553163 9.372895 8.573666 4.304296 4.315208 5.831081 2.487404 2.488441 0.000000 3.038238 2.446331 3.943559 4.756717 2.707706 2.160765 6.001827 4.734418 7.001771 5.963826 2.842991 6.992404 1.102984 3.311608 3.791636 2.660885 6.365655 4.040770 4.505403 7.976630 6.297950 7.958158 0.000000 2.834612 3.265459 3.613025 4.567747 2.973710 2.143893 5.528484 4.984137 6.642249 6.201535 2.979644 6.938649 1.100366 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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 -18.79984 -18.75836 -14.04508 -10.05268 -9.95590 -9.95490 -9.91560 -9.90796 -9.90629 -9.90284 -9.89858 -9.89708 -9.88623 -9.88348 -1.03383 -0.95151 -0.87250 -0.77893 -0.74249 -0.68802 -0.68209 -0.64285 -0.62287 -0.57730 -0.56050 -0.52391 -0.50660 -0.48504 -0.47489 -0.44265 -0.43787 -0.41742 -0.40602 -0.39797 -0.39565 -0.38970 -0.37534 -0.36512 -0.35226 -0.34336 -0.33096 -0.32072 -0.31580 -0.31226 -0.30644 -0.27918 -0.25520 -0.24099 -0.23001 -0.22476 -0.19698 -0.04061 -0.03657 -0.02456 0.00998 0.05645 0.07220 0.09811 0.10445 0.11017 0.11748 0.12768 0.13443 0.13581 0.14248 0.14620 0.15828 0.16076 0.16601 0.17546 0.18750 0.19439 0.21428 0.21897 0.22528 0.23768 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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 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 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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0.81407 0.74582 0.68872 0.73126 0.91406 0.95781 0.09556 0.16594 0.19934 1.17445 0.81413 0.76771 0.28067 0.91654 0.79169 0.86196 -0.07177 0.06793 -0.20604 1.17431 0.81412 0.74804 0.53085 0.91433 0.86200 0.86966 0.11633 0.19926 0.22686 1.17431 0.81409 0.75024 0.54131 0.94089 0.86109 0.84371 0.08340 0.19221 0.15278 1.17439 0.81414 0.75743 0.50101 0.91813 0.85420 0.84686 0.05575 0.16038 0.11325 1.17439 0.81410 0.75632 0.52235 0.91301 0.85151 0.85351 -0.01825 0.16325 0.19328 1.17442 0.81426 0.80025 0.11902 0.83921 0.83865 0.82838 0.08329 0.12054 0.10188 1.17437 0.81417 0.75380 0.51325 0.93157 0.84715 0.84939 0.15244 0.10202 0.12180 1.17415 0.81429 0.72235 0.74395 0.93314 0.93233 0.88805 0.23248 0.23229 0.16978 1.17437 0.81421 0.74909 0.60778 0.92515 0.81229 0.91318 0.14810 0.28681 0.32313 0.51291 0.25409 0.50613 0.24653 0.51974 0.24882 0.50576 0.19465 0.48784 0.18278 0.51888 0.25201 0.51833 0.25117 0.51941 0.24845 0.50662 0.23144 0.50913 0.25480 0.51241 0.25255 0.52138 0.24691 0.52036 0.24984 0.1081 1.4279 -1.0880 1.7984 -73.0137 -83.0155 -79.8764 -1.9161 -1.6348 -2.2929 5.6215 -4.3803 -1.2412 -1.9161 -1.6348 -2.2929 -48.8450 -9.1284 6.4248 -19.9552 6.3445 7.1652 -11.0949 -4.0510 -3.0758 22.7494 -4381.4398 -371.3274 -448.5018 68.1885 29.5261 71.8334 26.2805 114.0767 22.5380 -851.4826 -820.9701 -123.6762 9.3810 51.6455 31.1220 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 0 178.12319999999994 AuxInfo=1/0/N:14,13,12,9,10,7,8,5,6,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:27OO1NC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s1;s5;s4;s4;s7;s8;s1s2s3;s9s10;s6;s6;s5;s5;s7;s8;s3;s9;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365945 0.000000 2.252140 2.373143 0.000000 3.644118 3.034895 1.422716 0.000000 1.495599 2.808432 3.642623 4.958635 0.000000 2.475373 3.758772 4.503849 5.802648 1.515662 0.000000 4.633440 4.430106 2.427577 1.420992 6.064406 6.838194 0.000000 4.408957 2.960390 2.497464 1.419920 5.477697 6.344345 2.458231 0.000000 5.973086 5.432026 3.728100 2.453577 7.362987 8.138840 1.409336 2.836269 0.000000 5.798920 4.322743 3.767541 2.442299 6.889346 7.729944 2.815490 1.411724 2.439197 0.000000 1.412585 1.256440 1.383743 2.522339 2.470623 3.449408 3.754271 3.048185 4.965566 4.455226 0.000000 6.473041 5.398242 4.259648 2.838335 7.728050 8.539234 2.449565 2.462435 1.414523 1.413799 5.258021 0.000000 3.032172 3.666343 4.470666 5.564725 2.573322 1.515486 6.606408 5.965878 7.796438 7.263630 3.525279 8.093509 0.000000 3.542900 5.064163 5.682216 7.034964 2.494051 1.358987 7.986710 7.658279 9.328044 9.049356 4.698893 9.812071 2.533314 0.000000 2.078533 3.623305 4.234065 5.580446 1.101758 2.179812 6.595441 6.184095 7.922736 7.584597 3.200444 8.364482 3.521232 2.616536 0.000000 2.109308 2.281730 3.824124 4.961591 1.107085 2.177169 6.220314 5.192772 7.413577 6.579647 2.470894 7.577272 2.864835 3.217140 1.812723 0.000000 4.586269 4.929159 2.637692 2.186094 6.076138 6.782665 1.097669 3.452520 2.175703 3.913159 4.019277 3.442833 6.663077 7.812827 6.507061 6.419364 0.000000 4.171805 2.243633 2.744721 2.177721 4.989318 5.868771 3.445626 1.091898 3.928142 2.186319 2.759931 3.455150 5.486939 7.204507 5.744174 4.517712 4.351730 0.000000 2.268700 3.218212 1.022577 2.099622 3.763914 4.528065 2.568047 3.392894 3.973919 4.541677 2.034561 4.786985 4.639805 5.555095 4.204415 4.212603 2.329104 3.754331 0.000000 6.795815 6.464692 4.595747 3.442708 8.233355 8.971710 2.169093 3.931859 1.095617 3.436229 5.903397 2.182067 8.645409 10.107258 8.743817 8.367459 2.495288 5.023712 4.657595 0.000000 6.526342 4.749591 4.656555 3.431108 7.472518 8.307758 3.911342 2.165322 3.434059 1.095863 5.131449 2.177584 7.779868 9.650687 8.197325 7.021131 5.009011 2.506087 5.508867 4.345520 0.000000 7.566135 6.412700 5.354563 3.933347 8.807707 9.610358 3.442580 3.453123 2.182974 2.183548 6.337113 1.095015 9.117396 10.891616 9.446813 8.623208 4.347822 4.359693 5.862482 2.519350 2.514432 0.000000 3.347819 3.222145 4.549653 5.485472 2.814603 2.173128 6.666603 5.620508 7.755704 6.881951 3.467090 7.858651 1.106846 3.279438 3.845624 2.659594 6.900160 4.982412 4.948471 8.684890 7.260455 8.846833 0.000000 2.760871 3.484919 3.766812 4.797847 2.885185 2.168579 5.718520 5.327144 6.899214 6.578179 3.106823 7.282270 1.106641 3.240111 3.859696 3.290920 5.734423 5.019744 3.872551 7.697827 7.184523 8.301333 1.774898 0.000000 4.054745 4.739845 5.473573 6.533739 3.520235 2.178012 7.503130 6.938591 8.670451 8.188736 4.607255 8.985104 1.102786 2.674571 4.347551 3.846830 7.510572 6.476265 5.571234 9.478215 8.686501 9.985285 1.795873 1.788789 0.000000 3.819467 5.508761 6.050972 7.448127 2.727234 2.149380 8.366487 8.126033 9.738113 9.532894 5.087913 10.271128 3.537402 1.096807 2.379783 3.489902 8.134550 7.688251 5.850895 10.494390 10.158532 11.362050 4.207960 4.169892 3.769415 0.000000 4.466092 5.887973 6.490703 7.804592 3.506697 2.146291 8.719126 8.416646 10.040747 9.780194 5.556998 10.528819 2.788897 1.095863 3.711850 4.151011 8.525322 7.966603 6.345868 10.797012 10.367552 11.594192 3.586806 3.534930 2.470078 1.866172 0.000000 2.1753252 0.2639636 0.2545538 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5443 LenP2D= 18211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.97D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.029784786469 -631.007888755246 0.021896031223 -631.238390247069 -0.230501491823 -631.224535121554 0.013855125515 -631.313713526154 -0.089178404601 -631.341974456867 -0.028260930712 -631.342527839199 -0.000553382332 -631.342644452639 -0.000116613440 -631.342654849805 -0.000010397166 -631.342684560533 -0.000029710728 -631.342684514893 0.000000045639 -631.342684807897 -0.000000293004 -631.342684871382 -0.000000063485 -631.342684892030 -0.000000020647 -631.342684893741 -0.000000001711 -631.342684893811 -0.000000000071 -631.342684893819 -0.000000000008 -631.342684894 17 6.288584280707e+02 -3.144133299047e+03 1.048004374650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.25317304e-02 5.61787356e-01 -4.28050905e-01 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 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 -0.003789597 0.010458991 -0.009602921 -0.003229573 -0.045807825 0.045752757 -0.006427772 -0.007753658 0.009073957 0.018249284 0.005305727 -0.011103592 0.008156177 -0.004521740 -0.011612031 -0.009429776 -0.010266771 -0.002774036 0.001366673 -0.000646603 0.000212006 0.008182078 -0.009964130 0.006985287 -0.007456260 0.007362328 -0.004778239 -0.003710186 -0.004737556 0.005956842 -0.012108268 0.047214073 -0.045506284 -0.010713688 -0.000824264 0.004667758 -0.005319554 0.001177133 0.013679804 0.020051687 0.006187357 -0.003892432 0.006800762 -0.002742273 0.006413819 -0.000926227 0.001737220 0.000219363 0.002929034 0.003908109 -0.004900174 -0.001163860 0.002469164 -0.001963094 0.002639789 -0.003738188 0.002736915 -0.002690128 0.002464469 -0.001512056 -0.000657634 -0.002269369 0.002479525 -0.005149700 0.000087824 0.001756355 -0.000533735 -0.000837233 -0.000576296 -0.003944975 0.003049854 -0.000294612 0.004287553 0.002493366 0.000766529 0.001035588 -0.005713805 -0.013122958 0.003552307 0.005907799 0.010937810 0.047214073 0.012098324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.353070208978 -631.353083250537 -0.000013041559 -631.353082913044 0.000000337493 -631.353083324966 -0.000000411922 -631.353083334942 -0.000000009975 -631.353083338766 -0.000000003824 -631.353083338916 -0.000000000151 -631.353083338928 -0.000000000012 -631.353083338932 -0.000000000004 -631.353083339 9 6.282189887395e+02 -3.110301100486e+03 1.031467281711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -18.803654 -18.756574 -14.050774 -10.054054 -9.960859 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13239 0.85933 0.94648 0.90463 0.97570 1.21510 1.22550 0.19022 0.43384 0.43416 1.13251 0.85919 0.97278 0.85638 1.27742 1.04795 1.06006 0.43621 0.29448 0.33818 1.15908 0.83119 0.82059 0.73746 0.97424 1.06038 1.10352 0.13425 0.28718 0.35279 1.17441 0.81413 0.76720 0.29955 0.80700 0.90259 0.85764 -0.08371 -0.05358 0.03613 1.17441 0.81407 0.74451 0.70037 0.73371 0.89376 0.96436 0.07823 0.14332 0.20548 1.17450 0.81415 0.76714 0.31300 0.89630 0.78652 0.86146 -0.07601 0.07028 -0.17890 1.17434 0.81413 0.74748 0.54495 0.91150 0.86724 0.84899 0.11735 0.18389 0.23196 1.17434 0.81411 0.75107 0.54950 0.93138 0.87141 0.82474 0.07752 0.18493 0.17713 1.17442 0.81417 0.75713 0.51331 0.91125 0.86750 0.82337 0.04265 0.14546 0.14611 1.17443 0.81413 0.75645 0.53075 0.90714 0.86559 0.82762 -0.01559 0.14635 0.20295 1.17450 0.81431 0.80063 0.14392 0.82590 0.83427 0.81033 0.08989 0.11776 0.11496 1.17440 0.81420 0.75364 0.52730 0.92864 0.85362 0.82625 0.15047 0.07904 0.14940 1.17420 0.81432 0.72338 0.74019 0.93156 0.92302 0.87721 0.23890 0.21858 0.15784 1.17443 0.81424 0.75013 0.62111 0.90981 0.80429 0.90352 0.15945 0.29597 0.28974 0.51466 0.25359 0.50437 0.24625 0.51544 0.26174 0.50708 0.19445 0.48968 0.17977 0.51598 0.25720 0.51567 0.25757 0.51561 0.25512 0.50621 0.25819 0.50665 0.25685 0.51036 0.26215 0.51320 0.26387 0.51301 0.26167 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 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 -0.317355 -0.275161 -0.460683 0.478648 -0.452209 0.571552 -0.441839 -0.356127 -0.195374 -0.209802 0.273518 -0.256971 -0.799197 -0.722693 0.231753 0.249381 0.222819 0.298472 0.330552 0.226829 0.226762 0.229272 0.235600 0.236507 0.227487 0.222937 0.225323 0.00000 8.42993428e-02 6.63037789e-01 -3.90509054e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2143 1.6853 -0.9926 1.9676 -71.1443 -83.1111 -81.2648 -1.6760 -1.3594 -1.9123 7.3625 -4.6043 -2.7581 -1.6760 -1.3594 -1.9123 -44.4049 -4.1160 3.8132 -20.6727 6.5138 9.6150 -4.7302 -4.5941 -2.8095 24.1161 -4689.6481 -414.2280 -409.4948 60.1286 17.0577 42.9533 28.8135 94.5416 33.7381 -906.7252 -884.8363 -123.7189 7.8754 46.8981 18.9417 0 -631.3530833 3.422E-9 3.333E-5 5.4738099,-3.4232173,-2.0505926,-1.2460803,-1.0106603,-1.4217258 C01 [X(C11H13N1O2)] 0.0842993 0.6630378 -0.3905091 @ 0.000120430 -0.000049103 0.000025723 0.000047498 -0.000037380 0.000042209 0.000061254 -0.000035303 0.000044398 -0.000028197 0.000011504 -0.000025355 -0.000086198 0.000075295 -0.000003436 0.000034844 -0.000005615 -0.000033054 -0.000017626 -0.000007778 0.000002258 -0.000048196 -0.000000294 0.000027230 0.000016417 -0.000010541 0.000005133 0.000005706 0.000022627 -0.000016509 -0.000138049 0.000075570 -0.000068122 0.000021578 -0.000001932 -0.000005247 0.000000071 -0.000006068 0.000016567 0.000046209 0.000009633 -0.000002613 0.000000586 -0.000019647 -0.000007100 0.000021435 -0.000005314 0.000010805 0.000002045 -0.000010680 0.000002493 0.000003047 0.000005645 -0.000002674 0.000006236 0.000008559 -0.000006388 0.000006132 -0.000004947 -0.000000682 0.000001413 0.000007259 -0.000002619 0.000008717 0.000003426 -0.000005666 -0.000004475 0.000006384 -0.000004723 0.000001080 -0.000006847 -0.000010010 -0.000010927 -0.000001850 -0.000011440 -0.000033716 -0.000001744 0.000028567 -0.000037313 -0.000020860 0.000000255 178.12319999999994 AuxInfo=1/0/N:14,13,12,9,10,7,8,5,6,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:27OO1NC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s1;s5;s4;s4;s7;s8;s1s2s3;s9s10;s6;s6;s5;s5;s7;s8;s3;s9;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000232121 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,13,12,9,10,7,8,5,6,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:27OO1NC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s1;s5;s4;s4;s7;s8;s1s2s3;s9s10;s6;s6;s5;s5;s7;s8;s3;s9;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19180.inp" -scrdir="/scratch/" chk=000232121-Freq.chk nprocshared=4 mem=7GB #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 000232121 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 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 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 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 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| 0.000163 0.000043 0.096600 0.030045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.264296e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 819.2617529519 166 388 166 51 51 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 27 27 27 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 0 178.12319999999994 AuxInfo=1/0/N:14,13,12,9,10,7,8,5,6,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:27OO1NC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s1;s5;s4;s4;s7;s8;s1s2s3;s9s10;s6;s6;s5;s5;s7;s8;s3;s9;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365945 0.000000 2.252140 2.373143 0.000000 3.644118 3.034896 1.422716 0.000000 1.495599 2.808432 3.642622 4.958635 0.000000 2.475373 3.758772 4.503849 5.802648 1.515662 0.000000 4.633441 4.430106 2.427577 1.420992 6.064405 6.838195 0.000000 4.408957 2.960389 2.497464 1.419920 5.477696 6.344344 2.458231 0.000000 5.973086 5.432026 3.728099 2.453576 7.362986 8.138839 1.409335 2.836270 0.000000 5.798920 4.322743 3.767541 2.442299 6.889346 7.729944 2.815490 1.411724 2.439197 0.000000 1.412585 1.256440 1.383743 2.522338 2.470623 3.449408 3.754271 3.048185 4.965565 4.455225 0.000000 6.473041 5.398242 4.259648 2.838335 7.728049 8.539233 2.449564 2.462436 1.414524 1.413799 5.258021 0.000000 3.032172 3.666343 4.470666 5.564726 2.573322 1.515486 6.606408 5.965877 7.796438 7.263630 3.525279 8.093509 0.000000 3.542899 5.064163 5.682215 7.034964 2.494051 1.358986 7.986710 7.658279 9.328043 9.049356 4.698893 9.812070 2.533314 0.000000 2.078533 3.623305 4.234065 5.580447 1.101759 2.179812 6.595441 6.184095 7.922736 7.584597 3.200445 8.364482 3.521232 2.616536 0.000000 2.109308 2.281730 3.824124 4.961592 1.107086 2.177170 6.220314 5.192771 7.413577 6.579646 2.470894 7.577272 2.864835 3.217141 1.812724 0.000000 4.586269 4.929159 2.637691 2.186094 6.076137 6.782664 1.097670 3.452520 2.175703 3.913159 4.019276 3.442833 6.663077 7.812826 6.507061 6.419364 0.000000 4.171805 2.243633 2.744721 2.177721 4.989317 5.868771 3.445626 1.091898 3.928142 2.186320 2.759930 3.455149 5.486939 7.204507 5.744174 4.517711 4.351729 0.000000 2.268700 3.218212 1.022577 2.099622 3.763913 4.528065 2.568047 3.392894 3.973919 4.541677 2.034561 4.786985 4.639805 5.555095 4.204415 4.212603 2.329104 3.754331 0.000000 6.795815 6.464692 4.595746 3.442708 8.233354 8.971709 2.169093 3.931860 1.095617 3.436229 5.903396 2.182067 8.645409 10.107258 8.743818 8.367459 2.495288 5.023712 4.657595 0.000000 6.526342 4.749590 4.656554 3.431108 7.472517 8.307757 3.911341 2.165321 3.434059 1.095862 5.131448 2.177583 7.779867 9.650686 8.197324 7.021130 5.009011 2.506087 5.508866 4.345520 0.000000 7.566135 6.412701 5.354563 3.933347 8.807707 9.610359 3.442580 3.453124 2.182975 2.183548 6.337113 1.095016 9.117396 10.891616 9.446814 8.623208 4.347822 4.359693 5.862483 2.519350 2.514432 0.000000 3.347818 3.222145 4.549652 5.485473 2.814602 2.173129 6.666603 5.620507 7.755704 6.881951 3.467090 7.858650 1.106846 3.279438 3.845625 2.659595 6.900160 4.982412 4.948470 8.684890 7.260455 8.846833 0.000000 2.760871 3.484919 3.766812 4.797848 2.885184 2.168578 5.718521 5.327144 6.899214 6.578179 3.106823 7.282271 1.106640 3.240110 3.859695 3.290920 5.734423 5.019744 3.872551 7.697828 7.184522 8.301333 1.774897 0.000000 4.054745 4.739844 5.473573 6.533739 3.520235 2.178012 7.503130 6.938591 8.670450 8.188736 4.607256 8.985103 1.102786 2.674571 4.347551 3.846831 7.510572 6.476265 5.571234 9.478215 8.686500 9.985285 1.795873 1.788789 0.000000 3.819467 5.508761 6.050972 7.448127 2.727235 2.149380 8.366488 8.126033 9.738113 9.532894 5.087913 10.271128 3.537402 1.096807 2.379783 3.489902 8.134549 7.688251 5.850895 10.494390 10.158531 11.362050 4.207960 4.169892 3.769416 0.000000 4.466092 5.887974 6.490704 7.804592 3.506698 2.146292 8.719127 8.416646 10.040747 9.780194 5.556999 10.528819 2.788897 1.095864 3.711850 4.151012 8.525321 7.966604 6.345868 10.797013 10.367552 11.594192 3.586806 3.534930 2.470078 1.866172 0.000000 C11H13NO2 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 0 178.12319999999994 AuxInfo=1/0/N:14,13,12,9,10,7,8,5,6,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:27OO1NC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s1;s5;s4;s4;s7;s8;s1s2s3;s9s10;s6;s6;s5;s5;s7;s8;s3;s9;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1753250 0.2639636 0.2545538 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= 6105 NPrTT= 31209 LenC2= 5443 LenP2D= 18211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.97D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.047799810503 -630.968468420890 0.079331389612 -631.228307632221 -0.259839211330 -631.238432587509 -0.010124955289 -631.300094382885 -0.061661795376 -631.352289768026 -0.052195385141 -631.352773119879 -0.000483351853 -631.353017136916 -0.000244017037 -631.353045383075 -0.000028246159 -631.353050165129 -0.000004782054 -631.353066837750 -0.000016672621 -631.353066785973 0.000000051777 -631.353066977863 -0.000000191890 -631.353067021226 -0.000000043363 -631.353067036851 -0.000000015624 -631.353067037233 -0.000000000383 -631.353067037290 -0.000000000057 -631.353067037302 -0.000000000012 -631.353067037 18 6.282190418893e+02 -3.110300989034e+03 1.031467127155e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407311. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.98D-15 1.19D-09 XBig12= 3.81D+02 1.32D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 8.51D+01 2.36D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 4.50D-01 9.62D-02. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 1.71D-04 1.09D-03. 54 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 2.21D-08 1.77D-05. 8 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 1.53D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 4.72D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 388 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.076 9.560 118.620 13.884 -1.379 77.059 346.854 22.095 255.224 32.589 -8.459 114.531 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1091.600S 2017-12-20T15:16:51.000+01:00 -18.80365 -18.75659 -14.05079 -10.05406 -9.96087 -9.95635 -9.92196 -9.91316 -9.91165 -9.90815 -9.90473 -9.90258 -9.89595 -9.89123 -1.01198 -0.93235 -0.87699 -0.77461 -0.73931 -0.68789 -0.67943 -0.63912 -0.62187 -0.58063 -0.56192 -0.52226 -0.50300 -0.48272 -0.47400 -0.44336 -0.42891 -0.41998 -0.40299 -0.39734 -0.39192 -0.38921 -0.37480 -0.36479 -0.35300 -0.34084 -0.33098 -0.32191 -0.31703 -0.30964 -0.30689 -0.27877 -0.25421 -0.23896 -0.22920 -0.22517 -0.19890 -0.04739 -0.04060 -0.03331 0.00407 0.05370 0.06411 0.09228 0.09873 0.10263 0.11300 0.12222 0.12740 0.13095 0.13736 0.14030 0.15496 0.15730 0.16641 0.17031 0.17927 0.18738 0.20623 0.21158 0.21889 0.22336 0.23710 0.24904 0.25505 0.26332 0.26781 0.27655 0.28738 0.29176 0.30941 0.31457 0.32283 0.32934 0.33093 0.35017 0.35389 0.36004 0.36851 0.37396 0.38063 0.38709 0.39403 0.39737 0.40373 0.41837 0.42896 0.43551 0.43875 0.45887 0.46826 0.47843 0.48894 0.52303 0.54147 0.55141 0.57922 0.58964 0.60267 0.61099 0.62304 0.64741 0.65804 0.66219 0.70354 0.72190 0.74282 0.79025 0.82549 0.83358 0.84736 0.85806 0.89350 0.90334 0.90935 0.93373 0.94364 0.96213 0.98577 1.01349 1.02023 1.06244 1.09609 1.10452 1.12123 1.12549 1.15593 1.16968 1.19431 1.22272 1.25814 1.26799 1.29867 1.37961 1.43965 1.48317 1.69500 1.73370 22.28002 22.37379 22.38141 22.54131 22.55483 22.57888 22.62945 22.63347 22.67030 22.68994 22.76728 31.48943 41.51623 41.53766 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 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 -0.317452 -0.275168 -0.460561 0.478412 -0.451992 0.571561 -0.441807 -0.356144 -0.195411 -0.209726 0.273563 -0.256948 -0.799194 -0.722750 0.231730 0.249298 0.222774 0.298598 0.330566 0.226838 0.226731 0.229251 0.235573 0.236489 0.227493 0.222939 0.225337 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 O O N C C C C C C C C C C C -0.317452 -0.275168 -0.129995 0.478412 0.029036 0.571561 -0.219033 -0.057546 0.031427 0.017006 0.273563 -0.027697 -0.099639 -0.274473 0.00000 -8.59264863e-02 -7.48120522e-01 1.79592379e-01 2.17075624e+02 9.55998187e+00 1.18620313e+02 1.38835663e+01 -1.37937782e+00 7.70590581e+01 -9.6412 -6.7841 -0.0006 -0.0003 0.0004 3.5961 25.7731 35.4330 54.0663 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 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 25.4494 35.3263 53.9183 68.7334 89.1909 129.4057 175.1027 225.4426 254.6791 271.9377 294.9034 342.4417 396.7149 408.1394 431.0466 509.5403 529.8212 604.8254 617.2384 645.4880 673.2701 695.3985 699.0063 704.7041 766.4873 816.0541 831.6642 842.3593 889.1879 914.1802 952.2844 965.9216 972.0261 974.2650 984.6013 996.4769 996.8338 1028.9592 1034.1620 1071.7117 1090.7285 1157.8252 1172.9785 1191.1563 1240.5029 1258.6659 1304.9274 1327.0631 1348.6975 1386.1591 1394.9155 1431.4293 1434.3213 1452.9064 1464.3356 1478.4039 1486.0955 1516.4302 1601.0211 1617.1806 1665.9592 1673.6465 2975.3505 3003.7616 3052.2609 3090.9614 3092.4380 3095.5004 3115.0070 3132.9207 3145.0187 3165.7730 3189.2680 3194.6517 3539.9586 3.8233 4.1597 3.0265 7.5215 5.0243 3.4344 1.1209 4.6542 4.5402 4.5905 4.5693 6.6863 2.1218 2.9248 2.1987 2.8573 3.6065 4.8323 4.9811 1.3544 4.1819 2.6342 2.9959 1.3668 1.6637 3.4989 4.2440 1.2648 6.2679 1.4299 1.3725 1.5492 1.3549 1.8999 5.4161 1.5353 2.5380 2.0337 1.5850 1.7971 1.5638 3.4176 1.0506 1.1122 1.1648 2.0743 2.7270 1.3947 1.2672 6.8987 1.2507 1.3251 1.8931 1.0751 1.0760 1.0688 2.2170 2.2379 5.3021 6.0073 8.1250 5.1147 1.0370 1.0606 1.0966 1.0701 1.0935 1.1021 1.0881 1.0870 1.0935 1.0996 1.0954 1.1140 1.0760 0.0015 0.0031 0.0052 0.0209 0.0235 0.0339 0.0202 0.1394 0.1735 0.2000 0.2341 0.4620 0.1967 0.2870 0.2407 0.4371 0.5965 1.0415 1.1181 0.3325 1.1169 0.7505 0.8625 0.3999 0.5759 1.3728 1.7295 0.5288 2.9198 0.7041 0.7333 0.8516 0.7543 1.0625 3.0935 0.8982 1.4859 1.2687 0.9987 1.2161 1.0961 2.6994 0.8517 0.9297 1.0561 1.9362 2.7359 1.4471 1.3581 7.8099 1.4338 1.5997 2.2947 1.3372 1.3595 1.3764 2.8847 3.0320 8.0074 9.2565 13.2862 8.4411 5.4087 5.6381 6.0193 6.0234 6.1614 6.2219 6.2207 6.2859 6.3728 6.4927 6.5643 6.6986 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