Gaussian 09 GINC-KIMIK2064 CBGUSER 000232376 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 206.1332999999999 0 1 AuxInfo=1/0/N:16,13,14,11,9,10,8,15,5,7,6,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:27OOO1NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s4;s6;s7;s7;s8;s1s3s4;s9;s10;s2s11;s13s14;s5;s5;s8;s4;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31620.inp" -scrdir="/scratch/" chk=000232376.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232376 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 5 12 6 15 12 7 12 20 6 17 18 8 9 10 11 19 13 21 14 22 15 23 16 24 16 25 26 27 1.4607 1.3934 1.41 1.3964 1.2108 1.4332 1.3953 1.0253 1.4777 1.1101 1.1107 1.3721 1.4099 1.4046 1.4413 1.0769 1.3954 1.0868 1.3958 1.0946 1.3711 1.0731 1.3989 1.0901 1.3986 1.0906 1.0671 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 7 12 1 1 1 6 6 17 2 2 5 4 4 9 6 6 11 7 7 13 7 7 14 8 8 15 1 1 3 9 9 16 10 10 16 2 2 11 13 13 14 1 2 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 14 14 14 15 15 15 16 16 16 12 15 12 20 20 6 17 18 17 18 18 5 8 8 9 10 10 11 19 19 13 21 21 14 22 22 15 23 23 3 4 4 16 24 24 16 25 25 11 26 26 14 27 27 116.1265 105.5042 124.6862 117.6785 117.6351 110.3303 108.9657 100.9942 111.9673 112.8495 111.1553 114.5989 110.2273 135.1737 117.0356 122.1573 120.807 106.7758 127.1664 126.0576 119.0309 121.0638 119.9053 119.0384 120.7242 120.2375 106.8182 125.1468 128.035 123.4595 106.5437 129.9903 120.6228 119.4859 119.8913 120.7256 119.3472 119.9272 110.6735 113.1032 136.2232 119.7753 120.0968 120.1279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 15 15 6 6 12 12 20 20 7 7 20 20 1 1 17 17 18 18 2 2 5 5 4 4 10 10 4 4 9 9 6 6 19 19 7 7 21 21 7 7 22 22 8 8 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 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 5 5 5 12 12 6 6 15 15 7 7 7 7 12 12 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 17 18 3 4 5 8 11 26 9 10 9 10 1 3 1 3 2 8 2 8 2 8 11 19 11 19 13 21 13 21 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 2 26 2 26 14 27 14 27 13 27 13 27 79.226 -44.0832 -161.1812 5.3672 -175.4733 179.9036 -0.2017 0.306 -179.5602 179.9454 -0.0518 0.093 -179.9041 -177.8549 1.2298 1.9975 -178.9177 105.6124 -74.2474 -132.8419 47.2982 -6.5246 173.6155 0.0305 -179.8002 179.8947 0.064 179.9989 0.0437 -0.0039 -179.9591 179.9923 -0.0459 -0.0048 179.957 0.1571 -179.8749 179.9902 -0.0418 0.0153 -179.9824 179.971 -0.0266 0.0021 179.9981 -179.9598 0.0361 -0.2909 179.5312 179.7424 -0.4356 -0.0179 179.9933 179.9797 -0.009 0.0091 179.9978 -179.9868 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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= 7021 NPrTT= 36415 LenC2= 6162 LenP2D= 20472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.37D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00920 0.01189 0.01457 0.01550 0.01735 0.01773 0.01796 0.01882 0.02004 0.02054 0.02079 0.02084 0.02106 0.02109 0.02118 0.02127 0.02130 0.02222 0.02305 0.04493 0.06226 0.06706 0.07038 0.11432 0.13145 0.13888 0.15867 0.15991 0.16000 0.16000 0.16001 0.16007 0.16017 0.16034 0.21943 0.22000 0.22136 0.22295 0.22983 0.23471 0.24168 0.24443 0.24990 0.25550 0.29466 0.32169 0.32568 0.32759 0.33735 0.34751 0.34820 0.35046 0.35134 0.35283 0.36100 0.36465 0.36950 0.37747 0.39245 0.40834 0.41362 0.41548 0.43471 0.43922 0.44100 0.45021 0.45647 0.45908 0.46901 0.47625 0.48688 0.49809 0.51104 0.84870 RFO step: Lambda=-8.26411060D-07. 1 2 3 0.00238149 0.00000276 0.00000000 0.00000168 0.00000034 0.00000034 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 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 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 2.84411 2.66902 2.68021 2.65014 2.37560 2.68964 2.61359 1.93227 2.80756 2.08284 2.07873 2.62233 2.68505 2.68326 2.73406 2.05595 2.66354 2.07406 2.66755 2.06322 2.61868 2.05604 2.67302 2.07039 2.67147 2.07084 2.05303 2.06924 1.99640 1.86040 2.23269 2.04793 2.00257 1.96257 1.88379 1.80223 1.92631 1.94555 1.93956 2.03898 1.90513 2.33887 2.04678 2.14466 2.09174 1.87378 2.18189 2.22731 2.09727 2.09292 2.09300 2.08062 2.08865 2.11391 1.86410 2.21621 2.20288 2.16897 1.87974 2.23444 2.10040 2.08464 2.09814 2.11617 2.07534 2.09168 1.92137 2.02005 2.34173 2.08017 2.10032 2.10269 1.44903 -0.67983 -2.73484 0.08810 -3.06183 -3.12446 -0.00137 0.00102 -3.13325 -3.13071 0.01100 0.00849 -3.13300 -3.11611 0.01673 0.02783 -3.12251 1.56110 -1.55620 -2.61754 0.54835 -0.45329 2.71260 0.00120 -3.12030 3.11984 -0.00166 -3.14123 0.00115 0.00026 -3.14055 3.14113 -0.00245 -0.00035 3.13925 -0.00056 3.14036 3.12026 -0.02201 -0.00003 3.14154 3.14078 -0.00084 0.00022 -3.14141 -3.13935 0.00220 -0.00029 3.13210 -3.14122 -0.00883 -0.00010 3.14158 3.14152 0.00002 0.00001 3.14150 -3.14155 -0.00005 -0.00031 0.00025 -0.00011 0.00017 0.00029 -0.00016 -0.00012 0.00004 0.00007 -0.00001 0.00003 0.00002 0.00003 0.00003 -0.00002 0.00001 -0.00003 0.00003 0.00002 0.00000 0.00000 0.00003 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00017 -0.00008 0.00006 0.00002 -0.00008 0.00007 0.00000 0.00003 -0.00004 -0.00006 0.00000 -0.00003 0.00009 -0.00005 0.00002 0.00002 -0.00004 -0.00002 0.00008 -0.00006 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00002 -0.00006 0.00008 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00041 -0.00007 0.00025 0.00006 -0.00036 -0.00003 0.00002 0.00022 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00010 0.00004 -0.00004 0.00009 0.00003 0.00000 -0.00002 0.00009 0.00009 0.00002 0.00001 0.00004 0.00011 0.00003 -0.00024 0.00006 0.00003 0.00020 -0.00023 0.00042 0.00022 0.00019 -0.00018 -0.00038 -0.00023 0.00020 0.00003 -0.00022 0.00007 -0.00004 -0.00003 -0.00004 0.00039 -0.00035 0.00007 -0.00006 -0.00001 -0.00002 0.00005 -0.00003 0.00009 -0.00025 0.00015 0.00007 0.00012 -0.00020 -0.00005 -0.00003 0.00008 0.00003 -0.00008 0.00004 -0.00014 0.00002 0.00012 -0.00002 0.00002 0.00000 0.00038 0.00018 0.00026 0.00067 -0.00068 -0.00034 0.00020 -0.00034 -0.00026 -0.00079 -0.00092 -0.00022 -0.00034 0.00142 0.00001 0.00085 -0.00056 -0.00071 -0.00143 -0.00028 -0.00099 -0.00097 -0.00169 0.00000 -0.00028 0.00068 0.00040 -0.00011 -0.00013 0.00000 -0.00001 0.00009 0.00009 -0.00003 -0.00003 -0.00020 -0.00019 0.00009 0.00011 0.00002 0.00000 0.00004 0.00001 0.00003 0.00001 0.00003 0.00001 0.00034 0.00024 0.00032 0.00023 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00091 0.00055 -0.00032 0.00040 0.00010 -0.00021 -0.00020 0.00007 0.00017 -0.00003 0.00015 0.00001 0.00010 0.00006 0.00002 -0.00001 -0.00003 0.00003 0.00007 0.00000 -0.00006 0.00005 0.00006 -0.00001 -0.00004 0.00001 -0.00003 0.00000 -0.00023 -0.00027 0.00018 0.00013 -0.00030 0.00023 0.00022 0.00047 -0.00048 -0.00017 -0.00021 -0.00005 0.00030 -0.00022 0.00008 0.00010 -0.00018 -0.00008 0.00057 -0.00051 0.00016 -0.00016 0.00001 0.00004 0.00002 -0.00006 -0.00006 -0.00025 0.00031 0.00002 -0.00045 0.00044 -0.00003 -0.00001 0.00003 0.00008 -0.00010 0.00002 0.00012 -0.00032 0.00022 -0.00007 0.00003 0.00004 -0.00062 -0.00032 -0.00041 -0.00019 0.00063 -0.00087 0.00008 0.00125 -0.00018 -0.00164 -0.00178 -0.00076 -0.00089 0.00055 0.00141 -0.00032 0.00054 -0.00071 -0.00197 -0.00061 -0.00186 -0.00134 -0.00260 -0.00130 -0.00012 -0.00012 0.00107 -0.00017 -0.00021 -0.00004 -0.00008 0.00009 0.00024 -0.00004 0.00010 0.00204 0.00093 0.00083 -0.00028 0.00007 0.00002 0.00011 0.00006 0.00010 0.00004 -0.00004 -0.00010 -0.00204 -0.00023 -0.00094 0.00087 -0.00001 -0.00003 0.00004 0.00002 -0.00008 -0.00006 -0.00002 0.00000 -0.00114 0.00096 -0.00039 0.00064 0.00016 -0.00056 -0.00023 0.00009 0.00039 -0.00003 0.00012 -0.00001 0.00012 0.00005 0.00011 0.00003 -0.00007 0.00013 0.00010 0.00000 -0.00007 0.00013 0.00015 0.00002 -0.00003 0.00004 0.00008 0.00003 -0.00047 -0.00021 0.00021 0.00033 -0.00053 0.00065 0.00044 0.00066 -0.00066 -0.00055 -0.00044 0.00014 0.00033 -0.00044 0.00015 0.00005 -0.00021 -0.00012 0.00096 -0.00086 0.00023 -0.00023 0.00000 0.00003 0.00007 -0.00009 0.00003 -0.00049 0.00046 0.00009 -0.00033 0.00023 -0.00007 -0.00004 0.00011 0.00011 -0.00017 0.00006 -0.00003 -0.00030 0.00034 -0.00009 0.00005 0.00004 -0.00024 -0.00014 -0.00016 0.00048 -0.00005 -0.00121 0.00028 0.00092 -0.00045 -0.00244 -0.00269 -0.00098 -0.00123 0.00197 0.00141 0.00054 -0.00002 -0.00143 -0.00340 -0.00088 -0.00286 -0.00231 -0.00428 -0.00130 -0.00039 0.00056 0.00147 -0.00028 -0.00034 -0.00004 -0.00010 0.00019 0.00033 -0.00007 0.00007 0.00184 0.00075 0.00093 -0.00017 0.00009 0.00002 0.00015 0.00007 0.00013 0.00005 -0.00001 -0.00009 -0.00170 0.00001 -0.00062 0.00109 -0.00003 -0.00005 0.00004 0.00002 -0.00008 -0.00006 0.00000 0.00002 2.84297 2.66998 2.67982 2.65078 2.37576 2.68908 2.61336 1.93236 2.80796 2.08281 2.07885 2.62231 2.68517 2.68331 2.73417 2.05598 2.66347 2.07419 2.66765 2.06322 2.61860 2.05617 2.67318 2.07040 2.67144 2.07088 2.05312 2.06927 1.99593 1.86019 2.23289 2.04825 2.00204 1.96323 1.88423 1.80289 1.92565 1.94500 1.93913 2.03913 1.90546 2.33843 2.04694 2.14472 2.09153 1.87366 2.18285 2.22646 2.09750 2.09269 2.09300 2.08065 2.08872 2.11382 1.86413 2.21571 2.20334 2.16906 1.87941 2.23468 2.10033 2.08460 2.09826 2.11628 2.07517 2.09173 1.92134 2.01975 2.34207 2.08009 2.10037 2.10273 1.44878 -0.67997 -2.73500 0.08858 -3.06188 -3.12568 -0.00109 0.00193 -3.13370 -3.13314 0.00830 0.00751 -3.13423 -3.11414 0.01815 0.02837 -3.12253 1.55967 -1.55960 -2.61842 0.54549 -0.45560 2.70831 -0.00011 -3.12070 3.12040 -0.00019 -3.14151 0.00081 0.00022 -3.14065 3.14132 -0.00212 -0.00043 3.13932 0.00128 3.14110 3.12118 -0.02217 0.00006 3.14155 3.14093 -0.00077 0.00036 -3.14135 -3.13936 0.00211 -0.00199 3.13211 3.14135 -0.00773 -0.00014 3.14153 3.14156 0.00004 -0.00008 3.14144 -3.14155 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000058 0.008336 0.002382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.070765e-06 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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 5 12 6 15 12 7 12 20 6 17 18 8 9 10 11 19 13 21 14 22 15 23 16 24 16 25 26 27 1.505 1.4124 1.4183 1.4024 1.2571 1.4233 1.3831 1.0225 1.4857 1.1022 1.1 1.3877 1.4209 1.4199 1.4468 1.088 1.4095 1.0975 1.4116 1.0918 1.3857 1.088 1.4145 1.0956 1.4137 1.0958 1.0864 1.095 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 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 5 6 7 7 12 1 1 1 6 6 17 2 2 5 4 4 9 6 6 11 7 7 13 7 7 14 8 8 15 1 1 3 9 9 16 10 10 16 2 2 11 13 13 14 1 2 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 14 14 14 15 15 15 16 16 16 12 15 12 20 20 6 17 18 17 18 18 5 8 8 9 10 10 11 19 19 13 21 21 14 22 22 15 23 23 3 4 4 16 24 24 16 25 25 11 26 26 14 27 27 114.3854 106.5929 127.9234 117.3375 114.7389 112.4472 107.9335 103.2602 110.3692 111.4715 111.1288 116.8251 109.1559 134.0075 117.2721 122.8801 119.8479 107.3599 125.013 127.6157 120.1645 119.9154 119.9201 119.2108 119.6709 121.1181 106.8049 126.9793 126.2158 124.2727 107.7011 128.0242 120.3442 119.441 120.2148 121.2475 118.9082 119.8443 110.0864 115.7404 134.1713 119.1851 120.3394 120.4755 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 15 15 6 6 12 12 20 20 7 7 20 20 1 1 17 17 18 18 2 2 5 5 4 4 10 10 4 4 9 9 6 6 19 19 7 7 21 21 7 7 22 22 8 8 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 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 5 5 5 12 12 6 6 15 15 7 7 7 7 12 12 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 17 18 3 4 5 8 11 26 9 10 9 10 1 3 1 3 2 8 2 8 2 8 11 19 11 19 13 21 13 21 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 2 26 2 26 14 27 14 27 13 27 13 83.0232 -38.9512 -156.6951 5.048 -175.4299 -179.0186 -0.0785 0.0582 -179.5222 -179.3762 0.63 0.4862 -179.5076 -178.5398 0.9588 1.5947 -178.9067 89.4443 -89.1637 -149.974 31.418 -25.9717 155.4203 0.0686 -178.7802 178.7536 -0.0952 -179.9791 0.0658 0.0148 -179.9403 179.9734 -0.1406 -0.0202 179.8659 -0.0321 179.9293 178.7776 -1.261 -0.0016 179.9968 179.9535 -0.0481 0.0128 -179.9893 -179.8716 0.1263 -0.0169 179.4561 180.0213 -0.5057 -0.006 179.9995 179.9956 0.0011 0.0003 179.9949 -179.9975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:16,13,14,11,9,10,8,15,5,7,6,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:27OOO1NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s4;s6;s7;s7;s8;s1s3s4;s9;s10;s2s11;s13s14;s5;s5;s8;s4;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.328828 0.000000 2.295190 4.556185 0.000000 2.235040 5.231488 2.363132 0.000000 1.460731 2.430328 2.723047 3.595844 0.000000 2.411911 1.410017 3.189430 4.223323 1.477727 0.000000 3.622003 6.506240 2.999655 1.433242 4.897084 5.423084 0.000000 3.293086 2.282232 3.209173 4.561502 2.634844 1.372088 5.506406 0.000000 4.631500 7.495770 4.386926 2.424673 6.019537 6.552989 1.409905 6.695288 0.000000 4.324660 7.010572 2.883963 2.483960 5.349659 5.773234 1.404603 5.601013 2.447287 0.000000 4.427204 2.276294 4.615540 5.712414 3.729367 2.258628 6.655284 1.441259 7.732738 6.813990 0.000000 1.393351 4.275247 1.210829 1.395283 2.422329 3.087587 2.505408 3.451874 3.741836 2.975160 4.745521 0.000000 5.939661 8.761571 5.352259 3.705808 7.281032 7.763284 2.417515 7.760318 1.395385 2.806458 8.791027 4.917459 0.000000 5.706136 8.354994 4.223453 3.743907 6.743984 7.124886 2.413405 6.849572 2.804223 1.395819 8.004190 4.368751 2.419916 0.000000 4.404709 1.396388 5.218540 6.015475 3.603346 2.233982 7.147801 2.258431 8.134933 7.529177 1.371057 5.097266 9.313873 8.795836 0.000000 6.395646 9.147467 5.293450 4.224572 7.597870 8.017346 2.792298 7.833890 2.427454 2.428821 8.917781 5.175832 1.398869 1.398582 9.615144 0.000000 2.102413 3.263228 2.471396 3.906947 1.110120 2.154846 5.047835 2.976512 6.284775 5.259117 4.223670 2.590364 7.453008 6.621021 4.308015 7.603700 0.000000 1.996521 2.512687 3.733098 4.219510 1.110657 2.166072 5.602561 3.501102 6.590489 6.214205 4.350085 3.249918 7.913660 7.606638 3.876711 8.362419 1.831904 0.000000 3.524670 3.325497 2.689586 4.371133 3.076248 2.197220 5.090711 1.076927 6.359348 4.938796 2.250370 3.254258 7.297457 6.114010 3.297814 7.198896 3.126075 4.101983 0.000000 2.307837 5.216825 3.223004 1.025279 3.765220 4.435025 2.114367 4.969718 2.573976 3.384944 5.986494 2.079689 3.964771 4.527060 6.079808 4.763530 4.281597 4.152008 4.978387 0.000000 4.631673 7.433439 4.907986 2.644837 6.081311 6.651748 2.179492 6.953271 1.086779 3.435771 7.904435 4.040116 2.154140 3.890978 8.135776 3.409698 6.492451 6.494845 6.778593 2.349260 0.000000 4.066650 6.533492 2.161496 2.740250 4.838158 5.208140 2.177629 4.940759 3.441647 1.094599 6.220376 2.676294 3.901052 2.164550 7.019288 3.420205 4.591342 5.793420 4.173710 3.753756 4.345679 0.000000 5.364626 3.317587 5.268966 6.417414 4.740713 3.290630 7.210554 2.238172 8.269487 7.244435 1.073087 5.512211 9.224490 8.328674 2.200985 9.257191 5.151674 5.412134 2.692892 6.752361 8.505484 6.637308 0.000000 6.781807 9.580017 6.387708 4.575451 8.171053 8.660738 3.406428 8.700474 2.152383 3.896533 9.671540 5.865247 1.090079 3.407823 10.134411 2.159854 8.405552 8.731340 8.290081 4.652361 2.473774 4.991124 10.100825 0.000000 6.414689 8.909623 4.642812 4.630318 7.304209 7.621140 3.401391 7.211381 3.894776 2.151674 8.366941 5.032629 3.408556 1.090555 9.273521 2.160374 7.056968 8.230896 6.361080 5.490512 4.981526 2.481530 8.603846 4.308812 0.000000 5.256966 2.063455 6.253885 6.897822 4.467105 3.206440 8.058396 3.321339 8.966984 8.514129 2.265191 6.055626 10.165466 9.772960 1.067057 10.535645 5.220594 4.544457 4.347076 6.857750 8.883273 8.048064 2.804737 10.936450 10.279443 0.000000 7.479469 10.197676 6.296180 5.311914 8.665135 9.059279 3.879725 8.813246 3.411053 3.412322 9.872182 6.244490 2.159850 2.159922 10.619411 1.087428 8.638381 9.442240 8.131683 5.831684 4.304456 4.315076 10.150435 2.487425 2.488478 11.539182 0.000000 1.4714643 0.2159410 0.2090658 -9.96715 -9.95760 -9.95637 -9.95216 -9.90866 -9.90832 -9.90665 -9.90637 -9.90339 -9.89905 -9.89781 -1.03532 -1.02339 -0.95259 -0.87352 -0.77942 -0.73802 -0.72098 -0.68476 -0.68096 -0.63889 -0.58066 -0.56239 -0.54858 -0.52872 -0.51197 -0.49854 -0.48312 -0.47367 -0.44276 -0.43096 -0.40829 -0.40659 -0.39710 -0.39445 -0.38828 -0.38417 -0.37540 -0.37129 -0.35586 -0.34179 -0.32878 -0.32250 -0.31553 -0.30710 -0.28023 -0.26222 -0.25288 -0.24164 -0.23046 -0.20984 -0.19737 -0.04321 -0.03851 -0.03692 0.00742 0.01691 0.05879 0.07224 0.08867 0.09504 0.10639 0.10969 0.11995 0.12496 0.13404 0.13955 0.14574 0.15233 0.15652 0.15865 0.17390 0.18111 0.19500 0.20557 0.21877 0.22493 0.23485 0.24941 0.26328 0.26662 0.27253 0.27644 0.28731 0.28833 0.29604 0.30145 0.31277 0.32014 0.32697 0.32910 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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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|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|V -18.83080 -18.79974 -18.76060 -14.04573 -10.05381 -9.96715 -9.95760 -9.95637 -9.95216 -9.90866 -9.90832 -9.90665 -9.90637 -9.90339 -9.89905 -9.89781 -1.03532 -1.02339 -0.95259 -0.87352 -0.77942 -0.73802 -0.72098 -0.68476 -0.68096 -0.63889 -0.58066 -0.56239 -0.54858 -0.52872 -0.51197 -0.49854 -0.48312 -0.47367 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3.886036 1.102191 2.135899 5.036883 2.886511 6.280278 5.289119 4.199198 2.559164 7.480820 6.674714 4.367047 7.659841 0.000000 2.057830 2.590944 3.759591 4.301156 1.100017 2.147968 5.677394 3.469689 6.670414 6.318124 4.362428 3.287695 8.015615 7.725379 3.937793 8.486908 1.816299 0.000000 3.749788 3.333638 2.964558 4.764595 3.049270 2.200399 5.557357 1.087960 6.846507 5.444910 2.279996 3.584943 7.841961 6.660917 3.331063 7.770542 2.930566 4.019893 0.000000 2.279057 5.096415 3.219630 1.022513 3.778915 4.495267 2.099521 5.200163 2.568544 3.392427 6.118692 2.035190 3.974499 4.541637 6.034748 4.787200 4.247744 4.226049 5.332721 0.000000 4.597197 7.262998 4.930446 2.639133 6.087687 6.707035 2.186079 7.218696 1.097545 3.452561 8.047785 4.020126 2.175888 3.913525 8.045238 3.443053 6.462281 6.548778 7.222066 2.330299 0.000000 4.168116 6.620780 2.241069 2.744174 4.948860 5.405861 2.177854 5.284650 3.445685 1.091809 6.488435 2.757190 3.927616 2.185793 7.165964 3.454484 4.628643 5.894676 4.649580 3.753700 4.351837 0.000000 5.522617 3.334469 5.477965 6.661802 4.790484 3.337479 7.501910 2.273929 8.563373 7.593209 1.088008 5.727462 9.570515 8.718534 2.210347 9.649006 5.133638 5.435034 2.765392 6.961962 8.751631 6.985180 0.000000 6.804059 9.471146 6.464147 4.596726 8.232046 8.782803 3.442343 9.045589 2.169116 3.931408 9.890839 5.902886 1.095603 3.436104 10.105260 2.181960 8.426934 8.823722 8.835099 4.658505 2.495452 5.023174 10.437496 0.000000 6.524848 8.993789 4.746541 4.656533 7.434621 7.840104 3.431263 7.598443 3.911812 2.165427 8.675976 5.128832 3.433976 1.095841 9.426336 2.177438 7.124337 8.354879 6.899869 5.508728 5.009356 2.505720 9.014508 4.345305 0.000000 5.262463 2.114326 6.345920 6.859788 4.557008 3.265032 8.010040 3.353046 8.853027 8.560664 2.280059 6.073666 10.074382 9.819314 1.086417 10.522602 5.345191 4.673332 4.394122 6.757936 8.697714 8.159997 2.787345 10.797263 10.374997 0.000000 7.569421 10.205517 6.410528 5.354907 8.786191 9.258093 3.933047 9.216286 3.442731 3.452793 10.169360 6.335213 2.182788 2.183501 10.703371 1.094993 8.707209 9.575112 8.720583 5.862686 4.347854 4.359102 10.564075 2.518962 2.514378 11.532208 0.000000 1.4141207 0.2082479 0.2032269 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= 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 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= 7021 NPrTT= 36415 LenC2= 6118 LenP2D= 20296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.97D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -743.058623490009 -742.999627392853 0.058996097156 -743.244825715302 -0.245198322448 -743.287173562047 -0.042347846746 -743.339961161167 -0.052787599120 -743.342816622794 -0.002855461626 -743.343229981416 -0.000413358622 -743.343262536443 -0.000032555027 -743.343270736760 -0.000008200316 -743.343355635784 -0.000084899024 -743.343355819454 -0.000000183670 -743.343355991300 -0.000000171846 -743.343356185932 -0.000000194633 -743.343356199858 -0.000000013926 -743.343356200481 -0.000000000623 -743.343356200512 -0.000000000031 -743.343356200527 -0.000000000015 -743.343356201 17 7.404923355911e+02 -3.739823100435e+03 1.253967679168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.99822077e-03 -5.35060853e-01 -1.62731380e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.009728251 -0.015393097 -0.011274825 -0.002042728 0.001308260 0.002160275 0.001445179 0.054565023 0.037703352 -0.006136565 0.008689293 0.009089816 0.001926280 0.007376375 -0.011487841 0.002948806 0.003845639 -0.015710321 0.017252384 -0.006712452 -0.012614227 0.003390362 0.000344401 0.007061767 0.001340311 0.000648230 -0.000104306 0.008152221 0.011367667 0.003677678 -0.004743799 0.002804590 0.001909163 -0.010768469 -0.057575641 -0.036414528 -0.007429598 -0.008502450 -0.002114108 -0.003219142 0.005740663 0.005303783 0.004156321 -0.004334989 -0.005473222 -0.010176374 0.001367044 0.005781585 0.001661139 -0.003516704 0.000018357 0.004804345 0.005868585 0.008060071 -0.006013764 0.004673742 0.000997641 0.002725451 0.004608078 0.001645100 0.002585719 -0.004628391 -0.004307613 -0.001220886 -0.002708161 -0.001253528 0.004594047 -0.001652304 0.009899521 -0.002655511 -0.002817043 -0.000639466 -0.000534044 0.002707307 0.002023855 0.012538621 -0.008142760 0.003710557 -0.004852055 0.000069095 0.002351463 0.057575641 0.012272993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.353159548452 -743.353186492353 -0.000026943901 -743.353185936346 0.000000556006 -743.353186646808 -0.000000710462 -743.353186680448 -0.000000033640 -743.353186688704 -0.000000008256 -743.353186689011 -0.000000000307 -743.353186689037 -0.000000000026 -743.353186689046 -0.000000000008 -743.353186689 9 7.398384637299e+02 -3.712447395885e+03 1.240708176120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V -18.832214 -18.804351 -18.756221 -14.050365 -10.053614 -9.969296 -9.961774 -9.960458 -9.958685 -9.913999 -9.912776 -9.912745 -9.911258 -9.907837 -9.904408 -9.902233 -1.020304 -1.011492 -0.931434 -0.876659 -0.774154 -0.735469 -0.718891 -0.683606 -0.678732 -0.636426 -0.583637 -0.562493 -0.547229 -0.525258 -0.510008 -0.495603 -0.480150 -0.470206 -0.442969 -0.427794 -0.407095 -0.403805 -0.393946 -0.392033 -0.386237 -0.383904 -0.374322 -0.369040 -0.358963 -0.337214 -0.326168 -0.321987 -0.314610 -0.306736 -0.279103 -0.258971 -0.252974 -0.235929 -0.228809 -0.212005 -0.198393 -0.050914 -0.045691 -0.040196 0.003011 0.010444 0.059686 0.070002 0.077410 0.097615 0.099514 0.103031 0.114195 0.120722 0.130732 0.134998 0.138175 0.145422 0.152511 0.157125 0.167489 0.173902 0.190673 0.197075 0.209977 0.222046 0.228586 0.245320 0.260375 0.262098 0.268441 0.274736 0.285548 0.286568 0.291336 0.301737 0.305977 0.316013 0.325863 0.329712 0.334206 0.344970 0.349503 0.354072 0.355652 0.364754 0.372732 0.376740 0.388791 0.393810 0.397613 0.401155 0.409405 0.418381 0.430485 0.433276 0.434965 0.443075 0.461713 0.474262 0.479928 0.498414 0.510416 0.551754 0.566829 0.587707 0.593076 0.607211 0.613648 0.622673 0.641804 0.649489 0.662922 0.702982 0.721605 0.739778 0.755700 0.780730 0.786550 0.808381 0.812508 0.837015 0.869674 0.881564 0.897762 0.909026 0.912373 0.926405 0.952691 0.959799 0.964607 1.011398 1.021847 1.081553 1.107167 1.112748 1.126452 1.130955 1.166441 1.207689 1.216822 1.261577 1.296866 1.351357 1.386133 1.441688 1.483036 1.684816 1.696784 1.741681 22.274368 22.349197 22.381869 22.433231 22.541496 22.554432 22.555289 22.613235 22.629888 22.670679 22.708725 22.767750 31.489132 41.487418 41.516056 41.538324 29.116038 29.116201 29.117334 22.044465 15.958986 15.958124 15.956068 15.957376 15.956698 15.955947 15.954943 15.954968 15.956257 15.955943 15.956226 15.954630 2.471119 2.423367 2.775776 2.040141 1.550282 1.823267 1.694580 1.727823 1.629029 1.777308 1.684648 1.481612 1.624580 1.682984 1.636904 1.470914 1.301607 1.420206 1.347892 1.479506 1.449214 1.842480 1.613412 1.433352 1.508215 1.607488 1.364388 1.400312 1.534068 1.236650 2.186055 1.505891 2.003459 1.393030 1.472827 2.346960 1.609689 2.426143 1.138858 1.372737 1.560255 1.924896 1.826280 1.374654 2.100105 1.652611 1.384203 1.992907 2.233224 1.507385 1.386332 1.748418 1.511506 1.750071 1.166128 1.342433 1.283428 1.365441 1.646831 1.371034 1.472360 1.397808 2.003471 1.568068 1.453592 0.987833 1.189325 1.382048 1.618072 1.913612 1.335509 1.335477 1.600087 1.493248 1.472918 1.502902 1.908276 1.519241 1.956289 1.351254 1.447752 1.633922 1.453916 1.739394 1.759346 1.593420 1.651856 2.084495 1.726550 1.819296 1.618256 1.745442 1.597463 1.993031 1.850329 2.400295 2.004155 2.055097 1.646634 2.115611 1.646446 2.297999 3.069020 2.240906 2.287163 2.207303 2.302075 2.301280 2.568258 2.725369 2.376043 2.614476 2.477197 3.023158 2.548166 2.593483 2.568087 2.716011 2.652874 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85928 0.95108 0.89895 0.99366 1.20961 1.20461 0.21814 0.42303 0.41036 1.13241 0.85926 0.96085 0.88689 1.10337 1.14069 1.17080 0.30812 0.34202 0.32574 1.13251 0.85920 0.97150 0.85940 1.25978 1.04135 1.08565 0.43474 0.27681 0.36327 1.15908 0.83119 0.82065 0.73792 0.99288 1.03675 1.10860 0.16213 0.24818 0.36057 1.17437 0.81414 0.74298 0.68162 0.74555 0.91501 0.94890 0.06055 0.16717 0.17321 1.17444 0.81409 0.77251 0.29723 0.81794 0.77965 0.93423 0.05478 0.06471 -0.07049 1.17441 0.81413 0.76735 0.29954 0.81114 0.92004 0.83580 -0.05540 -0.10005 0.05648 1.17436 0.81418 0.75351 0.53438 0.85805 0.87759 0.89092 0.16888 0.22446 0.07628 1.17434 0.81414 0.74763 0.54486 0.89838 0.88059 0.84865 0.12412 0.16837 0.23923 1.17434 0.81411 0.75115 0.54865 0.92082 0.88950 0.81726 0.10202 0.17519 0.16319 1.17437 0.81426 0.75538 0.48051 0.84814 0.84387 0.93481 0.13349 0.10345 0.17085 1.17450 0.81432 0.80028 0.14367 0.82591 0.84263 0.80235 0.09013 0.10635 0.11584 1.17442 0.81417 0.75715 0.51333 0.89794 0.88850 0.81560 0.07304 0.12716 0.13413 1.17443 0.81413 0.75642 0.53061 0.89103 0.88752 0.82198 0.00110 0.12832 0.20445 1.17447 0.81418 0.77440 0.45715 0.86367 0.91798 0.75821 0.16888 0.17774 0.05616 1.17440 0.81420 0.75367 0.52719 0.91249 0.86961 0.82644 0.15583 0.04731 0.17564 0.50557 0.24068 0.51004 0.24639 0.50834 0.20928 0.48967 0.17929 0.51542 0.26146 0.50719 0.19464 0.51024 0.23519 0.51598 0.25720 0.51573 0.25798 0.51044 0.22964 0.51564 0.25525 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 O N C C C C C C C C C C C C H H H H H H H H H H H -0.301133 -0.230151 -0.284200 -0.457937 -0.423500 0.360913 0.476565 -0.372626 -0.440314 -0.356241 -0.259143 0.284033 -0.195434 -0.209954 -0.162840 -0.256778 0.253744 0.243573 0.282378 0.331037 0.223124 0.298171 0.254563 0.226820 0.226291 0.259927 0.229111 0.00000 1.11022697e-01 -5.40738997e-01 6.17990966e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2822 -1.3744 0.0016 1.4031 -79.5152 -89.7875 -88.4644 2.4608 2.3522 2.6111 6.4072 -3.8651 -2.5420 2.4608 2.3522 2.6111 -10.7885 -6.8991 8.1043 -8.3369 -31.7340 45.8412 11.1623 10.5797 -1.9475 -22.0226 -5590.9758 -498.5987 -612.0981 -181.3421 138.2079 -94.6437 -3.4827 161.8837 -13.9872 -1011.7717 -1048.3283 -178.6528 0.6215 55.2573 -28.5908 0 -743.3531867 6.451E-9 1.122E-4 4.7635612,-2.8736317,-1.8899295,1.8295111,1.7488396,1.9412916 C01 [X(C12H11N1O3)] 0.1110227 -0.540739 0.000618 @ 0.000406926 -0.000005945 -0.000219011 -0.000154741 0.000062124 -0.000216007 0.000067748 0.000243495 0.000151857 -0.000068779 0.000090760 0.000157653 -0.000448479 -0.000157548 0.000005555 0.000183920 -0.000193938 0.000102230 0.000206177 -0.000020006 -0.000155116 -0.000009678 0.000119079 -0.000069348 -0.000100447 0.000039897 0.000062392 -0.000001927 0.000013763 0.000037315 -0.000042761 -0.000065454 -0.000014584 -0.000303999 -0.000161693 -0.000005785 0.000028376 -0.000047073 -0.000041421 -0.000034002 -0.000039290 -0.000017253 0.000091212 0.000073073 0.000164935 -0.000000811 0.000052357 0.000032705 0.000032078 -0.000001506 0.000005840 0.000064399 0.000022208 -0.000005854 0.000023487 -0.000003028 0.000061411 0.000053708 -0.000021471 -0.000024897 0.000019182 -0.000015261 -0.000025590 -0.000002175 0.000001733 -0.000004754 -0.000013668 0.000022574 0.000038969 0.000005429 -0.000004837 -0.000007092 0.000009393 0.000013711 0.000002697 -0.000004910 -0.000019139 -0.000018707 -0.000005660 0.000001415 0.000001860 206.1332999999999 AuxInfo=1/0/N:16,13,14,11,9,10,8,15,5,7,6,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:27OOO1NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s4;s6;s7;s7;s8;s1s3s4;s9;s10;s2s11;s13s14;s5;s5;s8;s4;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000232376 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,13,14,11,9,10,8,15,5,7,6,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:27OOO1NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s4;s6;s7;s7;s8;s1s3s4;s9;s10;s2s11;s13s14;s5;s5;s8;s4;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32186.inp" -scrdir="/scratch/" chk=000232376-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232376 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000430 0.000110 0.034780 0.013117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.991689e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 988.5475658061 182 428 182 57 57 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 0 206.1332999999999 AuxInfo=1/0/N:16,13,14,11,9,10,8,15,5,7,6,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:27OOO1NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s4;s6;s7;s7;s8;s1s3s4;s9;s10;s2s11;s13s14;s5;s5;s8;s4;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.285558 0.000000 2.361118 4.609024 0.000000 2.257329 5.171556 2.373848 0.000000 1.505038 2.474005 2.763714 3.638579 0.000000 2.485965 1.418307 3.307468 4.325247 1.485699 0.000000 3.648657 6.448885 3.035138 1.423298 4.946398 5.541041 0.000000 3.469568 2.286677 3.421124 4.828142 2.645305 1.387675 5.811412 0.000000 4.641239 7.391198 4.430429 2.428571 6.063096 6.656457 1.420866 7.004016 0.000000 4.408778 7.044075 2.958589 2.497246 5.448225 5.952258 1.419918 5.951554 2.458303 0.000000 4.538684 2.285133 4.773302 5.880678 3.759074 2.284065 6.853830 1.446800 7.923662 7.071587 0.000000 1.412385 4.253821 1.257112 1.383051 2.452600 3.187887 2.521570 3.688547 3.754048 3.045898 4.899212 0.000000 5.979700 8.689140 5.431195 3.728857 7.355664 7.903654 2.453193 8.113777 1.409486 2.835832 9.025100 4.964641 0.000000 5.799423 8.396608 4.320296 3.767663 6.859387 7.323084 2.442369 7.229958 2.815980 1.411609 8.291307 4.452928 2.439163 0.000000 4.418885 1.402392 5.313363 6.024130 3.650162 2.261483 7.162806 2.274380 8.107308 7.628959 1.385744 5.136285 9.319062 8.907885 0.000000 6.476488 9.144977 5.396295 4.260014 7.708107 8.203480 2.838058 8.221818 2.449878 2.462007 9.198114 5.256203 1.414504 1.413681 9.687602 0.000000 2.121679 3.351285 2.421129 3.886036 1.102191 2.135899 5.036882 2.886511 6.280278 5.289118 4.199197 2.559163 7.480820 6.674714 4.367047 7.659840 0.000000 2.057831 2.590945 3.759592 4.301156 1.100017 2.147968 5.677394 3.469690 6.670415 6.318124 4.362428 3.287695 8.015616 7.725380 3.937793 8.486909 1.816299 0.000000 3.749788 3.333638 2.964558 4.764595 3.049270 2.200399 5.557358 1.087960 6.846507 5.444910 2.279996 3.584943 7.841962 6.660918 3.331063 7.770542 2.930565 4.019893 0.000000 2.279057 5.096415 3.219629 1.022513 3.778914 4.495267 2.099520 5.200163 2.568544 3.392426 6.118692 2.035189 3.974499 4.541637 6.034749 4.787200 4.247743 4.226049 5.332721 0.000000 4.597196 7.262997 4.930445 2.639133 6.087686 6.707035 2.186079 7.218696 1.097545 3.452561 8.047784 4.020126 2.175888 3.913524 8.045238 3.443054 6.462280 6.548778 7.222066 2.330299 0.000000 4.168116 6.620781 2.241069 2.744175 4.948860 5.405862 2.177853 5.284651 3.445684 1.091809 6.488435 2.757190 3.927617 2.185793 7.165965 3.454483 4.628643 5.894677 4.649581 3.753700 4.351837 0.000000 5.522617 3.334469 5.477965 6.661801 4.790485 3.337479 7.501910 2.273929 8.563373 7.593209 1.088008 5.727462 9.570515 8.718535 2.210346 9.649006 5.133637 5.435034 2.765392 6.961962 8.751631 6.985181 0.000000 6.804059 9.471146 6.464146 4.596726 8.232045 8.782804 3.442344 9.045588 2.169116 3.931409 9.890839 5.902887 1.095602 3.436104 10.105260 2.181960 8.426934 8.823723 8.835100 4.658505 2.495452 5.023174 10.437497 0.000000 6.524848 8.993789 4.746540 4.656533 7.434621 7.840104 3.431263 7.598443 3.911811 2.165427 8.675976 5.128832 3.433977 1.095841 9.426336 2.177438 7.124337 8.354880 6.899869 5.508727 5.009356 2.505720 9.014509 4.345305 0.000000 5.262462 2.114326 6.345920 6.859787 4.557008 3.265032 8.010039 3.353046 8.853027 8.560663 2.280059 6.073665 10.074382 9.819314 1.086417 10.522602 5.345190 4.673332 4.394122 6.757936 8.697713 8.159997 2.787344 10.797263 10.374996 0.000000 7.569421 10.205518 6.410528 5.354907 8.786191 9.258094 3.933048 9.216286 3.442731 3.452794 10.169361 6.335214 2.182788 2.183501 10.703371 1.094993 8.707209 9.575113 8.720584 5.862686 4.347854 4.359102 10.564075 2.518962 2.514378 11.532208 0.000000 C12H11NO3 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 0 206.1332999999999 AuxInfo=1/0/N:16,13,14,11,9,10,8,15,5,7,6,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:27OOO1NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s4;s6;s7;s7;s8;s1s3s4;s9;s10;s2s11;s13s14;s5;s5;s8;s4;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4141207 0.2082479 0.2032269 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= 7021 NPrTT= 36415 LenC2= 6118 LenP2D= 20296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.97D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -743.072774186827 -742.952374919559 0.120399267268 -743.242501979718 -0.290127060159 -743.279290425747 -0.036788446030 -743.346516987368 -0.067226561620 -743.352462439920 -0.005945452552 -743.353078839191 -0.000616399271 -743.353120556399 -0.000041717208 -743.353133405005 -0.000012848606 -743.353178958679 -0.000045553674 -743.353178795685 0.000000162995 -743.353179285480 -0.000000489796 -743.353179348402 -0.000000062922 -743.353179368014 -0.000000019613 -743.353179369028 -0.000000001013 -743.353179369080 -0.000000000052 -743.353179369087 -0.000000000007 -743.353179369 17 7.398385357333e+02 -3.712447537027e+03 1.240708256119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741843. 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= 16653 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= 8.48D-15 1.19D-09 XBig12= 3.43D+02 1.09D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.48D-15 1.19D-09 XBig12= 1.07D+02 2.25D+00. 81 vectors produced by pass 2 Test12= 8.48D-15 1.19D-09 XBig12= 6.76D-01 8.98D-02. 81 vectors produced by pass 3 Test12= 8.48D-15 1.19D-09 XBig12= 3.36D-04 2.03D-03. 65 vectors produced by pass 4 Test12= 8.48D-15 1.19D-09 XBig12= 5.72D-08 2.58D-05. 10 vectors produced by pass 5 Test12= 8.48D-15 1.19D-09 XBig12= 3.95D-12 2.32D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.19D-09 XBig12= 9.65D-16 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 402 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.972 -8.864 129.258 -3.151 -14.544 101.170 316.296 -25.781 283.660 -9.521 -54.160 187.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1171.800S 2017-12-20T07:18:54.000+01:00 -18.83221 -18.80435 -18.75622 -14.05036 -10.05362 -9.96930 -9.96178 -9.96045 -9.95869 -9.91400 -9.91277 -9.91274 -9.91125 -9.90783 -9.90440 -9.90223 -1.02030 -1.01149 -0.93143 -0.87666 -0.77415 -0.73547 -0.71889 -0.68361 -0.67873 -0.63643 -0.58364 -0.56249 -0.54723 -0.52526 -0.51001 -0.49560 -0.48015 -0.47020 -0.44297 -0.42780 -0.40709 -0.40380 -0.39395 -0.39203 -0.38624 -0.38390 -0.37432 -0.36904 -0.35896 -0.33721 -0.32617 -0.32199 -0.31461 -0.30673 -0.27910 -0.25897 -0.25297 -0.23593 -0.22881 -0.21201 -0.19839 -0.05091 -0.04569 -0.04019 0.00301 0.01044 0.05969 0.07001 0.07742 0.09762 0.09953 0.10303 0.11419 0.12073 0.13073 0.13500 0.13818 0.14543 0.15251 0.15712 0.16749 0.17391 0.19067 0.19707 0.21000 0.22206 0.22861 0.24529 0.26037 0.26212 0.26844 0.27477 0.28555 0.28658 0.29133 0.30176 0.30598 0.31601 0.32588 0.32974 0.33422 0.34497 0.34952 0.35407 0.35565 0.36475 0.37276 0.37674 0.38880 0.39383 0.39766 0.40115 0.40944 0.41840 0.43051 0.43329 0.43499 0.44309 0.46170 0.47427 0.47992 0.49839 0.51042 0.55177 0.56683 0.58769 0.59307 0.60721 0.61368 0.62269 0.64180 0.64948 0.66290 0.70299 0.72160 0.73978 0.75572 0.78074 0.78654 0.80839 0.81251 0.83700 0.86968 0.88157 0.89775 0.90902 0.91238 0.92643 0.95269 0.95980 0.96463 1.01139 1.02187 1.08159 1.10718 1.11275 1.12645 1.13098 1.16645 1.20769 1.21684 1.26159 1.29688 1.35135 1.38614 1.44170 1.48304 1.68482 1.69679 1.74173 22.27437 22.34920 22.38187 22.43323 22.54150 22.55443 22.55530 22.61323 22.62989 22.67069 22.70873 22.76776 31.48913 41.48742 41.51606 41.53832 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 O N C C C C C C C C C C C C H H H H H H H H H H H -0.301143 -0.230152 -0.284168 -0.457917 -0.423382 0.360909 0.476655 -0.372555 -0.440401 -0.356200 -0.259151 0.283900 -0.195410 -0.209973 -0.162910 -0.256807 0.253710 0.243569 0.282346 0.331032 0.223152 0.298131 0.254579 0.226806 0.226301 0.259944 0.229134 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 16 O O O N C C C C C C C C C C C C -0.301143 -0.230152 -0.284168 -0.126885 0.073897 0.360909 0.476655 -0.090209 -0.217249 -0.058068 -0.004572 0.283900 0.031396 0.016327 0.097034 -0.027673 0.00000 9.37454004e-02 -2.19795640e-01 4.97477015e-01 2.04972004e+02 -8.86433850e+00 1.29258327e+02 -3.15116140e+00 -1.45441425e+01 1.01169805e+02 -4.2699 -0.0006 0.0002 0.0005 3.2910 3.5591 26.6493 31.3434 45.6212 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 26.6361 31.3340 45.6050 73.8873 83.8531 123.5613 165.2112 239.0504 249.5133 271.8062 323.3599 352.0917 408.4484 430.5452 509.0655 592.4791 596.7151 613.0150 633.0342 641.5990 664.6676 694.3737 697.9455 725.9357 736.8952 766.0391 812.1925 835.2479 841.1689 868.8206 874.0837 877.2382 890.0314 913.4659 955.6037 968.9537 971.9232 985.4574 995.9617 1020.2981 1029.1242 1048.3399 1090.2312 1136.4551 1158.5582 1172.9140 1185.5694 1190.3823 1226.9378 1257.3451 1273.5941 1325.8907 1345.5401 1369.1241 1386.5957 1432.7064 1434.3387 1477.3972 1486.2596 1515.4986 1588.3632 1601.5546 1617.2988 1662.3635 3051.7330 3115.4392 3130.9040 3132.8617 3144.7993 3165.8272 3189.6536 3223.2350 3239.9157 3267.2482 3540.7578 6.2797 4.1824 4.4951 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