Gaussian 09 GINC-KIMIK2026 CBGUSER 000292203 EM64L-G09RevD.01 10-Apr-2018 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 210.1219999999999 0 1 AuxInfo=1/0/N:15,6,13,16,9,7,12,10,14,8,11,5,2,3,4,1/E:(14,15)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:25OO1O1O1NCCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s1;s6s8;s8;s1s2s7;s10;s10;s5s12;s13;s14s15;s6;s6;s7;s7;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17373.inp" -scrdir="/scratch/" chk=000292203.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 000292203 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 9 10 10 12 12 13 13 14 15 15 16 8 11 11 5 5 14 7 9 17 18 11 19 20 9 10 21 12 13 14 22 15 23 16 16 24 25 1.3979 1.4138 1.1994 1.2207 1.2182 1.4824 1.532 1.4948 1.1099 1.1137 1.4997 1.1121 1.1144 1.3414 1.4737 1.0862 1.4041 1.4052 1.4002 1.1005 1.3988 1.092 1.4043 1.3951 1.0911 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 7 7 7 9 9 17 6 6 6 11 11 19 1 1 9 6 6 8 8 8 12 1 1 2 10 10 14 10 10 15 5 5 12 13 13 16 14 14 15 1 5 5 5 6 6 6 6 6 6 7 7 7 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 11 4 14 14 9 17 18 17 18 18 11 19 20 19 20 20 9 10 10 8 21 21 12 13 13 2 7 7 14 22 22 15 23 23 12 16 16 16 24 24 15 25 25 120.2973 125.0141 117.268 117.7174 111.4227 109.5645 110.217 110.6593 109.1524 105.6674 112.6532 110.7214 110.292 109.4025 108.2353 105.2423 122.4749 109.1772 128.318 121.1447 116.6496 122.1883 119.6277 120.3901 119.9819 113.7994 117.5223 128.6252 118.893 120.4624 120.6434 120.2855 120.0016 119.7119 119.4193 119.0995 121.4812 120.3379 119.878 119.7839 119.0159 119.8051 121.1789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 11 11 8 8 3 3 4 4 9 9 9 17 17 17 18 18 18 7 7 17 17 18 18 6 6 19 19 20 20 1 1 10 10 1 1 9 9 8 8 13 13 8 8 12 12 10 10 22 22 10 10 23 23 5 5 12 12 13 13 24 24 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 10 2 7 12 16 12 16 11 19 20 11 19 20 11 19 20 8 21 8 21 8 21 1 2 1 2 1 2 6 21 6 21 12 13 12 13 14 22 14 22 15 23 15 23 5 16 5 16 16 24 16 24 15 25 15 25 14 25 14 25 -11.5222 170.3156 173.7262 -8.6933 -177.2859 2.7399 2.9459 -177.0282 -42.8591 -165.7302 78.1939 -165.6554 71.4735 -44.6023 78.4771 -44.394 -160.4698 25.9345 -155.5503 148.1009 -33.3838 -96.0197 82.4955 35.8132 -147.0208 159.4193 -23.4146 -86.4067 90.7594 1.6409 -176.7911 179.4282 0.9962 31.609 -148.1779 -146.4147 33.7983 179.3828 -1.0199 -0.8293 178.768 -179.5181 0.856 0.6957 -178.9302 -179.4634 0.5101 0.9401 -179.0865 -0.2225 179.9648 179.4045 -0.4083 179.9295 -0.2089 -0.0441 179.8176 -0.1031 -179.9628 179.7098 -0.1499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5875 LenP2D= 19929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.46D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00446 0.00607 0.01022 0.01530 0.01635 0.01750 0.01851 0.01995 0.02056 0.02061 0.02079 0.02094 0.02126 0.02136 0.02283 0.02991 0.03950 0.04789 0.05532 0.06129 0.09057 0.09132 0.09514 0.09906 0.12084 0.15182 0.15911 0.16000 0.16005 0.16022 0.19940 0.21700 0.21994 0.23098 0.23464 0.23962 0.24938 0.24999 0.25014 0.25220 0.26986 0.27566 0.28651 0.31266 0.32140 0.32147 0.32208 0.32352 0.32604 0.33599 0.33998 0.34588 0.34685 0.34904 0.35268 0.36317 0.41600 0.41712 0.42397 0.43880 0.44933 0.45195 0.46260 0.46338 0.54837 0.71053 0.95628 1.04470 RFO step: Lambda=-1.17498215D-07. 1 2 3 0.00211821 0.00000234 0.00000000 0.00000176 0.00000056 0.00000056 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.70798 2.70317 2.33941 2.44072 2.43575 2.81479 2.92399 2.85808 2.08730 2.09785 2.87533 2.08113 2.09459 2.57471 2.79938 2.06507 2.68043 2.69088 2.66079 2.06350 2.66332 2.06873 2.66457 2.66652 2.06835 2.06489 2.11784 2.16637 2.05537 2.06145 1.92065 1.91281 1.92184 1.92944 1.92277 1.85540 1.95683 1.96179 1.90720 1.88286 1.87134 1.88013 2.10619 1.94266 2.23325 2.11297 2.08111 2.08897 2.09106 2.11949 2.07263 2.05547 2.01323 2.21389 2.07754 2.10667 2.09897 2.11142 2.09609 2.07562 2.07023 2.06948 2.14348 2.10529 2.08891 2.08897 2.05599 2.09153 2.13566 -0.27492 2.91299 3.04437 -0.13170 3.14063 -0.00027 -0.00136 3.14093 -0.86161 -2.98630 1.21059 -2.98689 1.17161 -0.91469 1.26123 -0.86345 -2.94975 0.50526 -2.65384 2.62061 -0.53848 -1.61704 1.50706 0.69938 -2.48033 2.86864 -0.31107 -1.39386 1.70961 0.06100 -3.06301 -3.13532 0.02385 0.08127 -3.05849 -3.00980 0.13362 3.13901 -0.00107 -0.00437 3.13874 -3.13609 0.01642 0.00732 -3.12336 3.14142 -0.00090 -0.00168 3.13919 -0.00499 -3.14045 3.12581 -0.00965 -3.13904 -0.00087 0.00328 3.14145 -0.00032 -3.13839 3.13514 -0.00293 0.00005 -0.00008 -0.00004 0.00005 0.00009 -0.00015 -0.00004 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00005 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00007 0.00008 0.00012 -0.00020 -0.00024 -0.00015 0.00000 0.00003 0.00000 0.00005 0.00005 0.00000 0.00014 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00005 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00018 -0.00015 0.00010 0.00005 0.00007 -0.00016 0.00012 0.00010 -0.00006 -0.00009 0.00064 -0.00005 0.00030 -0.00032 -0.00033 -0.00029 0.00011 -0.00003 -0.00007 0.00017 0.00014 -0.00031 -0.00004 0.00014 -0.00010 -0.00005 0.00044 -0.00038 0.00000 0.00008 -0.00008 0.00011 -0.00006 -0.00005 -0.00002 -0.00004 0.00006 -0.00001 -0.00003 0.00004 -0.00006 -0.00005 0.00011 -0.00054 -0.00094 0.00197 0.00206 -0.00043 -0.00054 0.00006 -0.00005 0.00139 0.00138 0.00157 0.00132 0.00131 0.00150 0.00144 0.00143 0.00162 0.00007 0.00014 -0.00001 0.00006 -0.00010 -0.00002 -0.00233 -0.00222 -0.00219 -0.00209 -0.00286 -0.00275 -0.00057 -0.00064 -0.00009 -0.00016 -0.00195 -0.00208 -0.00240 -0.00253 -0.00019 0.00020 -0.00007 0.00033 -0.00001 0.00000 -0.00014 -0.00013 0.00009 0.00020 -0.00031 -0.00019 0.00022 0.00001 0.00021 0.00000 -0.00001 0.00005 -0.00013 -0.00007 -0.00008 -0.00014 0.00012 0.00006 0.00011 -0.00017 0.00004 0.00005 0.00007 -0.00028 0.00003 -0.00002 0.00002 -0.00003 0.00008 0.00001 -0.00001 -0.00006 -0.00012 0.00002 -0.00004 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00004 -0.00002 0.00000 0.00001 0.00008 0.00008 -0.00009 0.00001 0.00013 0.00016 -0.00010 -0.00010 -0.00006 -0.00004 0.00015 0.00002 0.00002 -0.00007 0.00001 -0.00015 -0.00002 -0.00004 0.00005 0.00000 -0.00006 0.00006 -0.00002 -0.00003 0.00005 0.00003 0.00007 -0.00010 0.00004 0.00000 -0.00004 -0.00006 0.00009 -0.00003 0.00008 0.00003 -0.00011 0.00001 -0.00001 0.00000 0.00007 -0.00004 -0.00003 -0.00031 -0.00004 0.00073 0.00064 -0.00014 0.00002 -0.00044 -0.00027 0.00047 0.00043 0.00059 0.00041 0.00037 0.00053 0.00042 0.00038 0.00054 -0.00016 -0.00023 0.00006 -0.00001 -0.00009 -0.00016 -0.00073 -0.00083 -0.00065 -0.00075 -0.00085 -0.00096 0.00005 0.00012 -0.00026 -0.00020 -0.00104 -0.00093 -0.00074 -0.00064 0.00037 -0.00021 0.00027 -0.00031 -0.00008 -0.00035 0.00002 -0.00024 -0.00022 -0.00039 0.00036 0.00019 -0.00022 -0.00009 0.00004 0.00017 0.00002 0.00005 0.00019 0.00022 0.00011 0.00008 -0.00002 -0.00005 0.00006 -0.00019 -0.00003 0.00014 0.00019 -0.00048 -0.00021 -0.00017 0.00003 0.00000 0.00008 0.00006 0.00004 -0.00006 0.00001 0.00002 -0.00002 -0.00002 0.00005 0.00001 -0.00004 0.00001 0.00004 -0.00005 -0.00001 0.00001 -0.00009 -0.00006 0.00001 0.00006 0.00020 0.00001 0.00003 0.00000 -0.00012 -0.00013 0.00078 -0.00003 0.00032 -0.00039 -0.00032 -0.00044 0.00009 -0.00007 -0.00001 0.00017 0.00008 -0.00025 -0.00006 0.00011 -0.00005 -0.00002 0.00050 -0.00048 0.00004 0.00008 -0.00012 0.00005 0.00003 -0.00007 0.00006 -0.00001 -0.00005 0.00000 -0.00004 0.00004 0.00001 -0.00009 0.00008 -0.00084 -0.00098 0.00271 0.00270 -0.00057 -0.00052 -0.00038 -0.00032 0.00186 0.00181 0.00216 0.00173 0.00168 0.00203 0.00186 0.00181 0.00216 -0.00010 -0.00009 0.00004 0.00005 -0.00019 -0.00018 -0.00306 -0.00306 -0.00285 -0.00284 -0.00371 -0.00371 -0.00051 -0.00052 -0.00035 -0.00036 -0.00299 -0.00302 -0.00315 -0.00317 0.00018 -0.00001 0.00020 0.00002 -0.00009 -0.00035 -0.00011 -0.00037 -0.00013 -0.00019 0.00005 0.00000 0.00000 -0.00008 0.00025 0.00017 0.00001 0.00010 0.00007 0.00016 0.00003 -0.00006 0.00011 0.00002 2.70804 2.70298 2.33938 2.44085 2.43594 2.81431 2.92378 2.85791 2.08732 2.09785 2.87542 2.08119 2.09463 2.57465 2.79939 2.06508 2.68041 2.69087 2.66084 2.06352 2.66328 2.06874 2.66461 2.66647 2.06834 2.06490 2.11774 2.16631 2.05537 2.06151 1.92085 1.91282 1.92187 1.92944 1.92265 1.85527 1.95761 1.96176 1.90752 1.88247 1.87102 1.87969 2.10628 1.94259 2.23323 2.11314 2.08119 2.08872 2.09100 2.11960 2.07258 2.05545 2.01373 2.21341 2.07758 2.10675 2.09885 2.11146 2.09612 2.07555 2.07028 2.06947 2.14343 2.10530 2.08887 2.08900 2.05599 2.09145 2.13574 -0.27576 2.91201 3.04708 -0.12900 3.14006 -0.00079 -0.00174 3.14061 -0.85975 -2.98449 1.21275 -2.98516 1.17329 -0.91266 1.26310 -0.86164 -2.94759 0.50516 -2.65393 2.62066 -0.53843 -1.61722 1.50688 0.69632 -2.48339 2.86579 -0.31392 -1.39757 1.70590 0.06049 -3.06353 -3.13567 0.02349 0.07827 -3.06151 -3.01295 0.13045 3.13919 -0.00107 -0.00416 3.13876 -3.13618 0.01607 0.00720 -3.12373 3.14129 -0.00109 -0.00162 3.13918 -0.00499 -3.14053 3.12606 -0.00948 -3.13903 -0.00077 0.00335 -3.14158 -0.00029 -3.13845 3.13525 -0.00291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000022 0.008860 0.002118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.301545e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 9 10 10 12 12 13 13 14 15 15 16 8 11 11 5 5 14 7 9 17 18 11 19 20 9 10 21 12 13 14 22 15 23 16 16 24 25 1.433 1.4305 1.238 1.2916 1.2889 1.4895 1.5473 1.5124 1.1046 1.1101 1.5216 1.1013 1.1084 1.3625 1.4814 1.0928 1.4184 1.424 1.408 1.092 1.4094 1.0947 1.41 1.4111 1.0945 1.0927 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 4 7 7 7 9 9 17 6 6 6 11 11 19 1 1 9 6 6 8 8 8 12 1 1 2 10 10 14 10 10 15 5 5 12 13 13 16 14 14 15 1 5 5 5 6 6 6 6 6 6 7 7 7 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 11 4 14 14 9 17 18 17 18 18 11 19 20 19 20 20 9 10 10 8 21 21 12 13 13 2 7 7 14 22 22 15 23 23 12 16 16 16 24 24 15 25 25 121.3431 124.1239 117.7639 118.1122 110.0449 109.5961 110.1136 110.5488 110.1665 106.3063 112.1182 112.4023 109.2744 107.8798 107.22 107.7232 120.6758 111.3061 127.9556 121.0643 119.2388 119.6893 119.809 121.4377 118.7532 117.7698 115.3495 126.8466 119.0343 120.7035 120.2621 120.9753 120.0974 118.9245 118.6152 118.5725 122.8123 120.6243 119.6857 119.6891 117.7994 119.8361 122.3642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 11 11 8 8 3 3 4 4 9 9 9 17 17 17 18 18 18 7 7 17 17 18 18 6 6 19 19 20 20 1 1 10 10 1 1 9 9 8 8 13 13 8 8 12 12 10 10 22 22 10 10 23 23 5 5 12 12 13 13 24 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 10 2 7 12 16 12 16 11 19 20 11 19 20 11 19 20 8 21 8 21 8 21 1 2 1 2 1 2 6 21 6 21 12 13 12 13 14 22 14 22 15 23 15 23 5 16 5 16 16 24 16 24 15 25 15 25 14 25 14 -15.7517 166.902 174.4295 -7.5456 179.9447 -0.0153 -0.0779 179.962 -49.3667 -171.1022 69.3618 -171.1362 67.1283 -52.4077 72.2633 -49.4722 -169.0083 28.9491 -152.0536 150.1501 -30.8525 -92.6494 86.348 40.0714 -142.1126 164.3608 -17.8232 -79.8626 97.9534 3.4953 -175.4976 -179.6407 1.3664 4.6562 -175.2387 -172.449 7.6561 179.8521 -0.0613 -0.2502 179.8364 -179.6847 0.9408 0.4193 -178.9551 179.9901 -0.0516 -0.0961 179.8622 -0.2857 -179.9345 179.096 -0.5529 -179.8536 -0.05 0.1882 -180.0083 -0.0183 -179.8165 179.6305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:15,6,13,16,9,7,12,10,14,8,11,5,2,3,4,1/E:(14,15)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:25OO1O1O1NCCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s1;s6s8;s8;s1s2s7;s10;s10;s5s12;s13;s14s15;s6;s6;s7;s7;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.192227 0.000000 6.166716 7.789841 0.000000 4.829074 6.111583 2.163462 0.000000 5.013198 6.608326 1.220684 1.218208 0.000000 2.867058 3.627148 8.464967 7.335900 7.373301 0.000000 2.491427 2.435842 8.608074 7.300202 7.472620 1.531973 0.000000 1.397886 3.474170 6.038696 5.078937 4.976900 2.471416 2.821199 0.000000 2.401500 4.018861 7.192559 6.305860 6.170030 1.494768 2.500811 1.341435 0.000000 2.340806 4.525101 4.726067 4.143013 3.772387 3.886168 4.258183 1.473718 2.534314 0.000000 1.413754 1.199424 7.519805 6.041647 6.349850 2.523045 1.499685 2.438604 2.842572 3.675917 0.000000 2.718346 4.667525 3.571874 2.741048 2.489404 4.906785 5.074522 2.487805 3.706065 1.404080 4.124242 0.000000 3.594685 5.757281 4.941436 4.954352 4.265289 4.553683 5.120605 2.498340 3.091090 1.405207 4.818153 2.432692 0.000000 4.089066 5.984812 2.312077 2.315476 1.482407 6.205325 6.431257 3.765091 4.899357 2.414904 5.494701 1.400181 2.782902 0.000000 4.719822 6.866209 4.122517 4.725991 3.765336 5.938606 6.472390 3.782010 4.464978 2.431823 6.034087 2.812338 1.398794 2.412280 0.000000 4.928494 6.974046 2.728878 3.574249 2.488863 6.655530 7.044209 4.285854 5.222204 2.812152 6.328016 2.446680 2.423721 1.404306 1.395133 0.000000 3.866466 4.534940 9.326635 8.332428 8.281940 1.109946 2.172037 3.328446 2.153373 4.642773 3.459856 5.800264 5.050287 7.031745 6.438043 7.319108 0.000000 3.326392 3.875047 8.736055 7.469668 7.615456 1.113656 2.183195 3.033269 2.137019 4.390904 2.941412 5.243299 5.168139 6.553391 6.499942 7.107732 1.771958 0.000000 3.390712 2.650921 9.544655 8.099430 8.379566 2.188427 1.112062 3.858028 3.454174 5.308079 2.143313 6.036790 6.211572 7.417939 7.563834 8.100350 2.600233 2.440919 0.000000 2.963820 2.961338 8.893945 7.749926 7.816504 2.184696 1.114374 3.202316 2.916652 4.505976 2.129976 5.429089 5.169579 6.705787 6.503818 7.181818 2.423705 3.090091 1.769214 0.000000 3.396013 5.104780 7.386855 6.758895 6.468459 2.206978 3.457811 2.128790 1.086227 2.843763 3.928083 4.117838 2.943259 5.115191 4.245309 5.183838 2.443601 2.700465 4.346360 3.755607 0.000000 2.424443 4.020395 3.919617 2.447997 2.711272 4.906792 4.876117 2.711078 3.959211 2.179268 3.706217 1.100481 3.433355 2.177684 3.912737 3.443581 5.914282 5.111189 5.715673 5.364286 4.574329 0.000000 3.959009 6.028145 6.010236 6.026037 5.357214 4.247009 4.952984 2.716381 2.854915 2.168303 4.972142 3.422128 1.091974 3.874833 2.159434 3.409919 4.515000 4.963468 6.032744 4.878192 2.463187 4.335820 0.000000 5.681815 7.822901 4.788456 5.689195 4.642790 6.620314 7.236114 4.657035 5.154966 3.419220 6.939316 3.903398 2.160469 3.403804 1.091076 2.156173 6.977689 7.225192 8.334890 7.174297 4.761632 5.003779 2.483553 0.000000 5.988361 7.987900 2.414963 3.899841 2.692117 7.744806 8.134712 5.381715 6.301713 3.908022 7.390437 3.432982 3.424133 2.168717 2.175049 1.095999 8.390071 8.184140 9.190972 8.250826 6.208060 4.338845 4.323719 2.504532 0.000000 1.0651245 0.2909819 0.2369045 -10.04786 -9.98642 -9.97262 -9.94823 -9.94207 -9.93865 -9.93854 -9.93702 -9.93698 -9.93588 -9.92574 -1.17434 -1.04901 -1.00420 -0.97969 -0.82923 -0.77548 -0.76033 -0.73437 -0.69820 -0.65024 -0.63379 -0.60435 -0.57779 -0.54112 -0.50757 -0.50396 -0.48816 -0.47401 -0.46700 -0.45696 -0.45603 -0.44437 -0.43034 -0.41158 -0.40401 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22.40080 22.47074 22.53506 22.53838 22.58682 22.60903 22.64133 22.68604 22.71629 22.76851 31.33506 41.46854 41.49018 41.53261 41.59387 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 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 -18.82520 -18.79836 -18.79776 -18.77705 -14.22265 -10.04786 -9.98642 -9.97262 -9.94823 -9.94207 -9.93865 -9.93854 -9.93702 -9.93698 -9.93588 -9.92574 -1.17434 -1.04901 -1.00420 -0.97969 -0.82923 -0.77548 -0.76033 -0.73437 -0.69820 -0.65024 -0.63379 -0.60435 -0.57779 -0.54112 -0.50757 -0.50396 -0.48816 -0.47401 -0.46700 -0.45696 -0.45603 -0.44437 -0.43034 -0.41158 -0.40401 -0.39726 -0.38243 -0.37931 -0.35875 -0.35699 -0.34556 -0.33414 -0.32693 -0.31652 -0.27822 -0.26934 -0.26291 -0.26114 -0.24521 -0.24340 -0.22131 -0.12455 -0.08656 -0.06172 -0.04767 -0.00445 0.04748 0.06683 0.08229 0.08364 0.08904 0.10719 0.11366 0.12426 0.13100 0.13455 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1.409370 2.415599 0.000000 5.038829 7.190714 2.767195 3.649838 2.493162 6.743295 7.101908 4.342398 5.293713 2.861050 6.445226 2.474355 2.450211 1.410030 1.411060 0.000000 3.888016 4.562625 9.466431 8.419391 8.353660 1.104550 2.181883 3.361873 2.163384 4.677565 3.488789 5.863687 5.094502 7.097607 6.496244 7.402365 0.000000 3.279865 3.826855 9.017823 7.788693 7.853812 1.110133 2.192705 3.051396 2.162756 4.426599 2.904846 5.420908 5.105598 6.717965 6.480140 7.203290 1.772284 0.000000 3.389756 2.621765 9.605162 8.025048 8.354907 2.214912 1.101285 3.886231 3.477230 5.337384 2.134692 6.037558 6.306131 7.430140 7.657457 8.170238 2.599935 2.502134 0.000000 2.893497 3.018512 8.646980 7.287190 7.460522 2.180596 1.108409 3.094030 2.824553 4.376342 2.131261 5.150378 5.226252 6.453898 6.526029 7.078206 2.462556 3.096686 1.784542 0.000000 3.419847 5.201205 7.558704 6.969595 6.598772 2.257482 3.479897 2.127304 1.092787 2.823444 3.983105 4.212912 2.795409 5.191380 4.156413 5.207222 2.491897 2.787161 4.393345 3.671901 0.000000 2.332919 4.007925 3.978138 2.437022 2.696441 5.032801 4.796552 2.734418 4.091863 2.187690 3.623836 1.091959 3.444530 2.173616 3.923633 3.455550 5.994128 5.390370 5.695791 4.983754 4.732839 0.000000 4.153929 6.350598 6.078125 6.088048 5.370850 4.245019 5.131225 2.763838 2.777857 2.188491 5.210713 3.442226 1.094726 3.881355 2.162682 3.432521 4.556159 4.799540 6.177603 5.104444 2.151325 4.358839 0.000000 5.852578 8.130162 4.840022 5.772946 4.661734 6.644757 7.366850 4.703278 5.138878 3.452811 7.140738 3.926332 2.170762 3.412899 1.094522 2.172318 7.027678 7.145392 8.448735 7.278440 4.615894 5.018140 2.480922 0.000000 6.090459 8.196518 2.421343 3.970408 2.690291 7.831531 8.185865 5.434565 6.373401 3.953319 7.499167 3.452887 3.453518 2.171462 2.199038 1.092691 8.473709 8.281645 9.253769 8.137698 6.236022 4.339907 4.350345 2.538240 0.000000 1.0178153 0.2908713 0.2283833 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= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5851 LenP2D= 19823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.41D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -778.740191752935 -778.738251949242 0.001939803694 -776.325276004034 2.412975945208 -778.886309877355 -2.561033873321 -779.071873750201 -0.185563872846 -778.645682741186 0.426191009015 -779.087723382042 -0.442040640856 -779.142719867727 -0.054996485685 -779.145249784641 -0.002529916914 -779.145571190690 -0.000321406048 -779.145599856946 -0.000028666257 -779.145697465879 -0.000097608932 -779.145683627682 0.000013838197 -779.145698765991 -0.000015138309 -779.145699517739 -0.000000751748 -779.145699719983 -0.000000202245 -779.145699732156 -0.000000012173 -779.145699740280 -0.000000008124 -779.145699740550 -0.000000000270 -779.145699740637 -0.000000000088 -779.145699740662 -0.000000000025 -779.145699741 21 7.766554366706e+02 -3.875897063088e+03 1.292724760556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77702503e+00 2.90726167e+00 -1.13590605e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000319686 -0.001591424 -0.001779491 -0.022091521 -0.065314955 0.013298589 0.092833005 0.019399118 0.014785446 -0.038745174 -0.085246347 -0.026552459 -0.043919681 0.053905753 0.009597027 -0.010633472 0.005113068 -0.007812297 -0.017339218 0.004359169 0.004346791 0.020839197 0.003747255 0.004259085 -0.009604345 0.014425227 -0.003691293 -0.008789497 0.004393614 -0.002956370 0.011049966 0.032885202 -0.006454818 0.000537720 -0.014721793 -0.002059037 -0.002363077 0.008349191 -0.000400427 -0.008056795 0.009269744 0.001924057 0.001287607 0.009658061 0.001616489 0.016271061 -0.002942999 0.000396167 0.001668469 -0.002271679 -0.000694254 -0.000738659 0.000067424 0.001824017 0.006762692 -0.001063986 0.001741850 0.003753047 -0.001228077 -0.002762272 0.006764978 0.002747028 -0.001204780 0.002612405 0.004530940 0.001183631 -0.001908989 0.000910543 0.000798349 0.001020996 0.002006503 0.000815696 -0.001530403 -0.001386580 -0.000219696 0.092833005 0.020728674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -779.166861060254 -779.167035758065 -0.000174697811 -779.167034506996 0.000001251069 -779.167036463045 -0.000001956050 -779.167009965584 0.000026497461 -779.166997613863 0.000012351721 -779.167009776810 -0.000012162947 -779.167010540951 -0.000000764141 -779.167010585105 -0.000000044154 -779.167010593693 -0.000000008589 -779.167010594049 -0.000000000356 -779.167010594083 -0.000000000035 -779.167010594092 -0.000000000009 -779.167010594 13 7.756436847533e+02 -3.846957621275e+03 1.278932745625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -18.830840 -18.802623 -18.802113 -18.782306 -14.212834 -10.053375 -9.997458 -9.981781 -9.958973 -9.947005 -9.944944 -9.943381 -9.942939 -9.942216 -9.940750 -9.936541 -1.111939 -1.029739 -0.965714 -0.956635 -0.827098 -0.773739 -0.757980 -0.733594 -0.698598 -0.651162 -0.631853 -0.603576 -0.580365 -0.543713 -0.509163 -0.487303 -0.472291 -0.470503 -0.465294 -0.458261 -0.452141 -0.443651 -0.425203 -0.414900 -0.402409 -0.398583 -0.384636 -0.379195 -0.359575 -0.357258 -0.349934 -0.339813 -0.325820 -0.314755 -0.274896 -0.270844 -0.263743 -0.258366 -0.246674 -0.239878 -0.224209 -0.140899 -0.098744 -0.070085 -0.057444 -0.005673 0.033424 0.050857 0.068965 0.079308 0.084726 0.088965 0.107269 0.118042 0.120221 0.132912 0.140114 0.146304 0.152536 0.155248 0.162907 0.175349 0.182123 0.199778 0.211531 0.212193 0.216697 0.236489 0.242630 0.253443 0.259694 0.266354 0.274372 0.278555 0.286606 0.292637 0.304126 0.308744 0.326426 0.329516 0.332822 0.340644 0.349076 0.353766 0.361817 0.366706 0.378260 0.385095 0.388137 0.401507 0.416381 0.432863 0.447059 0.460428 0.465969 0.468650 0.489583 0.497583 0.513576 0.529184 0.539154 0.548164 0.554374 0.582125 0.600025 0.619466 0.629807 0.648561 0.671587 0.683695 0.692482 0.700272 0.731358 0.733482 0.750381 0.797518 0.813221 0.823049 0.834416 0.858491 0.885704 0.892759 0.900975 0.926209 0.928767 0.948933 0.974668 1.005666 1.052503 1.064088 1.072206 1.106881 1.117229 1.144368 1.175706 1.195885 1.234730 1.309398 1.315260 1.360714 1.377786 1.447964 1.545468 1.608397 1.711180 1.745765 22.239048 22.390195 22.464822 22.524642 22.535947 22.583200 22.598756 22.635307 22.680804 22.705687 22.750056 31.340292 41.446861 41.487289 41.519943 41.552777 29.114989 29.116689 29.116819 29.116618 22.046819 15.957623 15.955630 15.954155 15.953883 15.954324 15.954199 15.955313 15.956114 15.957532 15.952907 15.954803 2.499970 2.508250 2.746131 2.820861 1.577756 1.608838 1.676441 1.735974 1.705852 1.933123 1.574352 1.784050 1.570439 1.927007 1.771490 1.377587 1.500252 1.706480 1.613754 1.355700 1.978319 1.499907 2.028427 1.317181 1.468074 2.007663 1.261332 1.473750 1.506273 1.309420 1.371295 1.489906 1.792791 2.025356 1.755863 2.108130 1.537613 2.387900 2.417795 2.591627 1.480494 2.409605 1.585000 1.984368 1.833521 1.811398 2.247785 2.426761 1.700714 1.440417 1.658482 1.758689 1.708247 1.682539 1.560330 1.502496 1.421120 1.462691 1.705013 1.435734 1.621406 2.331822 1.351514 1.914776 1.959795 1.462117 1.673875 1.365154 1.345880 1.844953 1.673488 1.380988 1.152671 1.657842 1.526507 1.712126 2.059364 1.432962 1.638607 2.070612 1.432714 1.986275 1.637840 1.889521 2.152319 1.737485 1.602819 2.046259 2.163932 2.010225 2.376737 1.840937 1.665231 1.819658 1.914721 1.878523 2.725405 2.082034 3.070258 2.249542 2.575950 2.296487 1.949957 2.676571 2.761889 2.071651 2.507403 2.612880 2.633084 2.327329 2.526473 2.254446 2.486101 2.441505 2.341385 2.588533 2.336434 2.752844 2.575367 2.494724 2.729568 2.863972 2.971905 3.018869 2.938407 2.929539 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13238 0.85928 0.95018 0.89959 1.11389 1.06566 1.24635 0.28169 0.26242 0.47129 1.13256 0.85910 0.98405 0.84440 1.29586 1.07080 1.00226 0.41655 0.20053 0.35471 1.13276 0.85882 0.99138 0.93042 0.89269 1.35577 1.03711 0.19445 0.44284 0.36974 1.13277 0.85881 0.99281 0.93012 1.28940 0.96092 1.03359 0.40289 0.22715 0.36518 1.15967 0.83046 0.89533 0.64825 0.96608 0.98141 0.95876 0.09942 0.12943 0.30937 1.17424 0.81427 0.72138 0.65454 0.87991 0.88185 0.91768 0.10744 0.10187 0.18844 1.17423 0.81425 0.72693 0.64512 0.90653 0.86897 0.91779 0.20456 0.06232 0.18805 1.17446 0.81381 0.77078 0.35396 0.93781 0.74953 0.83949 -0.07639 -0.03670 0.20337 1.17431 0.81417 0.74080 0.52267 0.89188 0.93433 0.79334 0.01558 0.16634 0.25854 1.17435 0.81385 0.75483 0.45915 0.89755 0.92676 0.78418 -0.11397 -0.28023 0.22490 1.17469 0.81396 0.80596 0.26391 0.79853 0.89360 0.72515 0.14710 0.05063 0.14919 1.17435 0.81393 0.75154 0.60683 0.90743 0.97762 0.73567 0.08083 0.21230 0.20210 1.17439 0.81399 0.75417 0.57535 0.93226 0.92851 0.74593 0.10969 0.12365 0.22735 1.17440 0.81392 0.76698 0.37689 0.89056 0.84077 0.84012 -0.16682 -0.14078 0.22488 1.17440 0.81410 0.75483 0.53393 0.91355 0.94232 0.75466 -0.04016 0.11144 0.23854 1.17439 0.81404 0.75659 0.56776 0.96898 0.90286 0.74008 0.16199 0.07269 0.21174 0.51065 0.25403 0.50648 0.24999 0.50799 0.23306 0.50426 0.24131 0.51386 0.25726 0.50074 0.16613 0.51650 0.25337 0.51393 0.24569 0.50607 0.20325 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 O O O O N C C C C C C C C C C C H H H H H H H H H -0.282723 -0.160823 -0.205992 -0.193634 0.021825 -0.441619 -0.508756 0.269892 -0.311964 0.358621 0.177288 -0.462586 -0.385285 0.379078 -0.197625 -0.371129 0.235325 0.243532 0.258951 0.254435 0.228878 0.333124 0.230129 0.240375 0.290681 0.00000 -1.76906881e+00 3.18113735e+00 1.38701532e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4965 8.0856 0.3525 9.2585 -92.5443 -98.0537 -91.6078 0.2904 -0.8907 -0.7745 1.5243 -3.9851 2.4608 0.2904 -0.8907 -0.7745 -117.4662 60.7153 8.1681 18.7585 82.4155 2.0333 0.2456 -12.1157 5.4382 7.0604 -4383.6430 -1293.3668 -131.2458 93.5986 -113.3882 4.3250 6.1916 -96.4458 6.8308 -1041.0614 -716.2005 -243.8843 3.5000 -30.3721 -1.3155 0 -779.1670106 6.578E-9 4.792E-5 1.1332902,-2.9628493,1.8295591,0.215899,-0.662194,-0.5757924 C01 [X(C11H9N1O4)] -1.7690688 3.1811373 0.1387015 @ -0.000072677 -0.000084673 -0.000030848 -0.000020017 0.000040063 0.000030685 0.000052909 0.000009145 -0.000005998 -0.000031234 -0.000082754 -0.000013071 -0.000118885 0.000187116 0.000022599 0.000021582 -0.000016744 0.000046038 0.000029770 0.000049529 -0.000069114 -0.000004183 0.000076384 0.000013749 -0.000034816 -0.000048146 -0.000006130 0.000004461 -0.000012950 -0.000001329 0.000114005 0.000009887 0.000015477 -0.000044818 0.000050484 -0.000009124 0.000004958 -0.000014327 0.000001146 0.000135529 -0.000174463 -0.000000720 0.000018615 -0.000016690 -0.000001942 -0.000040940 0.000052852 0.000000469 -0.000001211 0.000009382 -0.000001254 -0.000007414 0.000013786 -0.000002831 -0.000006921 -0.000010081 0.000002124 -0.000025162 -0.000024169 0.000014608 0.000012776 0.000004407 -0.000003791 0.000005516 -0.000009868 0.000003805 0.000000970 0.000003064 -0.000000064 -0.000001421 -0.000002843 -0.000001170 0.000008607 -0.000008390 -0.000003314 210.1219999999999 AuxInfo=1/0/N:15,6,13,16,9,7,12,10,14,8,11,5,2,3,4,1/E:(14,15)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:25OO1O1O1NCCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s1;s6s8;s8;s1s2s7;s10;s10;s5s12;s13;s14s15;s6;s6;s7;s7;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000292203 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:15,6,13,16,9,7,12,10,14,8,11,5,2,3,4,1/E:(14,15)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:25OO1O1O1NCCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s1;s6s8;s8;s1s2s7;s10;s10;s5s12;s13;s14s15;s6;s6;s7;s7;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18027.inp" -scrdir="/scratch/" chk=000292203-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 000292203 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000181 0.000050 0.025160 0.007276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.755803e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1013.2141325234 178 420 178 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 25 25 25 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 0 210.1219999999999 AuxInfo=1/0/N:15,6,13,16,9,7,12,10,14,8,11,5,2,3,4,1/E:(14,15)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:25OO1O1O1NCCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s1;s6s8;s8;s1s2s7;s10;s10;s5s12;s13;s14s15;s6;s6;s7;s7;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286681 0.000000 6.243551 7.932166 0.000000 4.732653 6.008327 2.279767 0.000000 4.988619 6.642223 1.291572 1.288941 0.000000 2.875705 3.657925 8.636543 7.468382 7.480789 0.000000 2.495009 2.471203 8.631914 7.174450 7.404689 1.547312 0.000000 1.433004 3.597689 6.136717 5.112094 5.000654 2.504074 2.836469 0.000000 2.429409 4.108825 7.361647 6.460625 6.281443 1.512431 2.507163 1.362477 0.000000 2.406366 4.685893 4.818071 4.191031 3.792899 3.923785 4.274187 1.481368 2.556080 0.000000 1.430456 1.237963 7.581530 5.906458 6.309009 2.546020 1.521561 2.496439 2.891266 3.748970 0.000000 2.711175 4.750098 3.647927 2.772986 2.492011 4.997757 5.037100 2.509073 3.799704 1.418425 4.120029 0.000000 3.744979 6.021437 5.010797 5.013567 4.276341 4.576724 5.227508 2.534264 3.069075 1.423953 4.991305 2.445964 0.000000 4.118293 6.102789 2.383104 2.385239 1.489522 6.294682 6.411926 3.793129 4.984807 2.435791 5.520714 1.408030 2.786822 0.000000 4.867359 7.135551 4.177177 4.800211 3.777036 5.982194 6.572302 3.827529 4.475599 2.465708 6.201996 2.831858 1.409370 2.415598 0.000000 5.038828 7.190714 2.767196 3.649838 2.493161 6.743294 7.101908 4.342398 5.293713 2.861050 6.445226 2.474354 2.450210 1.410030 1.411059 0.000000 3.888016 4.562625 9.466431 8.419391 8.353660 1.104549 2.181883 3.361873 2.163384 4.677565 3.488789 5.863687 5.094502 7.097606 6.496244 7.402365 0.000000 3.279865 3.826855 9.017823 7.788693 7.853812 1.110134 2.192705 3.051395 2.162756 4.426599 2.904846 5.420908 5.105599 6.717964 6.480141 7.203289 1.772284 0.000000 3.389756 2.621766 9.605163 8.025048 8.354908 2.214913 1.101284 3.886231 3.477230 5.337385 2.134692 6.037558 6.306132 7.430140 7.657457 8.170237 2.599935 2.502135 0.000000 2.893497 3.018513 8.646980 7.287190 7.460522 2.180595 1.108408 3.094030 2.824552 4.376342 2.131261 5.150378 5.226252 6.453897 6.526029 7.078205 2.462556 3.096685 1.784542 0.000000 3.419847 5.201205 7.558704 6.969595 6.598772 2.257481 3.479897 2.127303 1.092787 2.823443 3.983105 4.212912 2.795409 5.191379 4.156413 5.207221 2.491897 2.787162 4.393345 3.671901 0.000000 2.332919 4.007925 3.978139 2.437023 2.696441 5.032801 4.796553 2.734418 4.091863 2.187691 3.623837 1.091959 3.444530 2.173616 3.923633 3.455549 5.994128 5.390370 5.695791 4.983755 4.732838 0.000000 4.153929 6.350599 6.078125 6.088049 5.370850 4.245018 5.131225 2.763839 2.777858 2.188491 5.210713 3.442226 1.094726 3.881355 2.162682 3.432521 4.556159 4.799540 6.177604 5.104443 2.151325 4.358839 0.000000 5.852578 8.130163 4.840022 5.772947 4.661734 6.644757 7.366850 4.703278 5.138878 3.452811 7.140738 3.926333 2.170762 3.412900 1.094522 2.172318 7.027678 7.145392 8.448736 7.278440 4.615894 5.018141 2.480922 0.000000 6.090459 8.196518 2.421343 3.970408 2.690291 7.831531 8.185865 5.434565 6.373401 3.953318 7.499167 3.452887 3.453518 2.171462 2.199037 1.092691 8.473708 8.281645 9.253769 8.137698 6.236022 4.339907 4.350345 2.538240 0.000000 C11H9NO4 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 0 210.1219999999999 AuxInfo=1/0/N:15,6,13,16,9,7,12,10,14,8,11,5,2,3,4,1/E:(14,15)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:25OO1O1O1NCCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s1;s6s8;s8;s1s2s7;s10;s10;s5s12;s13;s14s15;s6;s6;s7;s7;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0178152 0.2908713 0.2283833 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= 6555 NPrTT= 34293 LenC2= 5851 LenP2D= 19823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.41D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -778.744734738750 -778.749088260196 -0.004353521446 -776.358488094751 2.390600165445 -778.869206098855 -2.510718004104 -779.022440670085 -0.153234571230 -778.818688839756 0.203751830328 -779.121560973296 -0.302872133539 -779.160936404071 -0.039375430776 -779.165400587492 -0.004464183421 -779.166930578217 -0.001529990724 -779.166993296144 -0.000062717927 -779.167002084552 -0.000008788408 -779.167009276386 -0.000007191834 -779.166979969313 0.000029307073 -779.167011649349 -0.000031680036 -779.167013224208 -0.000001574859 -779.167013962664 -0.000000738456 -779.167013983457 -0.000000020792 -779.167014000067 -0.000000016610 -779.167014000761 -0.000000000694 -779.167014000939 -0.000000000178 -779.167014000976 -0.000000000037 -779.167014001 22 7.756436555494e+02 -3.846957444371e+03 1.278932642297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781496. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.84D-15 1.28D-09 XBig12= 5.80D+02 1.44D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.84D-15 1.28D-09 XBig12= 6.13D+02 7.79D+00. 75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 1.06D+00 8.99D-02. 75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 9.98D-04 4.19D-03. 62 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 2.20D-07 4.79D-05. 13 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 2.16D-11 6.62D-07. 2 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 8.02D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 377 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.715 -4.009 160.285 3.854 1.789 64.205 428.057 0.003 375.788 16.077 9.654 100.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1223.500S 2018-04-10T07:16:19.000+02:00 -18.83084 -18.80262 -18.80211 -18.78231 -14.21283 -10.05338 -9.99746 -9.98178 -9.95897 -9.94700 -9.94494 -9.94338 -9.94294 -9.94222 -9.94075 -9.93654 -1.11194 -1.02974 -0.96571 -0.95664 -0.82710 -0.77374 -0.75798 -0.73359 -0.69860 -0.65116 -0.63185 -0.60358 -0.58037 -0.54371 -0.50916 -0.48730 -0.47229 -0.47050 -0.46529 -0.45826 -0.45214 -0.44365 -0.42520 -0.41490 -0.40241 -0.39858 -0.38464 -0.37919 -0.35958 -0.35726 -0.34993 -0.33981 -0.32582 -0.31476 -0.27490 -0.27084 -0.26375 -0.25836 -0.24668 -0.23988 -0.22421 -0.14090 -0.09874 -0.07009 -0.05744 -0.00567 0.03342 0.05086 0.06896 0.07931 0.08473 0.08896 0.10727 0.11804 0.12021 0.13291 0.14011 0.14630 0.15254 0.15524 0.16291 0.17534 0.18212 0.19978 0.21153 0.21219 0.21669 0.23649 0.24262 0.25344 0.25969 0.26636 0.27437 0.27855 0.28660 0.29264 0.30413 0.30873 0.32642 0.32952 0.33281 0.34066 0.34908 0.35376 0.36182 0.36673 0.37825 0.38512 0.38813 0.40151 0.41638 0.43287 0.44706 0.46044 0.46597 0.46866 0.48959 0.49759 0.51357 0.52920 0.53916 0.54816 0.55439 0.58213 0.60003 0.61947 0.62981 0.64856 0.67159 0.68369 0.69248 0.70026 0.73135 0.73348 0.75039 0.79752 0.81323 0.82306 0.83441 0.85850 0.88571 0.89276 0.90098 0.92621 0.92877 0.94893 0.97466 1.00567 1.05251 1.06408 1.07220 1.10687 1.11722 1.14437 1.17570 1.19588 1.23472 1.30940 1.31525 1.36073 1.37780 1.44798 1.54546 1.60839 1.71119 1.74576 22.23905 22.39019 22.46482 22.52464 22.53595 22.58320 22.59876 22.63531 22.68080 22.70568 22.75006 31.34029 41.44686 41.48729 41.51994 41.55278 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 O O O O N C C C C C C C C C C C H H H H H H H H H -0.282720 -0.160834 -0.205995 -0.193633 0.021837 -0.441534 -0.508828 0.269843 -0.312023 0.358648 0.177323 -0.462585 -0.385323 0.379070 -0.197603 -0.371099 0.235318 0.243523 0.258963 0.254452 0.228902 0.333122 0.230141 0.240362 0.290673 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 O N C C C C C C C C C C C -0.282720 -0.160834 -0.205995 -0.193633 0.021837 0.037307 0.004587 0.269843 -0.083121 0.358648 0.177323 -0.129462 -0.155182 0.379070 0.042759 -0.080427 0.00000 -1.83120665e+00 3.13898120e+00 2.48590326e-01 2.16714991e+02 -4.00912407e+00 1.60284637e+02 3.85360852e+00 1.78886730e+00 6.42052684e+01 -6.2704 -0.0007 0.0003 0.0006 3.6036 6.2598 17.9151 48.6745 80.9282 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 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 17.7583 48.6698 80.9249 86.5833 121.0626 159.4928 180.3513 218.2801 248.0884 288.5541 344.2997 399.3680 423.9627 446.9922 461.2096 487.2121 516.2093 540.2319 603.9605 621.1345 645.6238 683.5056 690.0668 710.3557 741.1748 776.1762 801.6526 819.3872 851.2718 916.6578 927.8022 939.0107 970.0183 987.3552 999.4109 1014.4184 1017.8895 1047.2267 1089.3417 1090.7132 1124.7210 1164.7813 1182.1942 1214.0798 1223.4455 1263.2338 1282.1226 1300.9576 1309.0382 1343.9565 1375.9416 1390.2320 1435.1344 1444.5427 1460.4150 1480.2732 1581.3229 1617.9760 1659.3022 1701.2481 2968.8638 2996.0717 3050.4717 3099.5955 3145.4634 3164.8039 3172.1703 3189.7688 3196.3444 5.5194 11.7327 8.3809 5.3354 4.7262 4.4921 3.3318 7.5773 2.7678 5.6784 6.9023 8.3550 3.2524 3.6217 5.1090 4.7876 5.3649 5.3059 5.6468 5.5844 6.3791 2.2507 4.3798 5.5842 2.3778 5.2728 1.5849 1.5847 3.8792 4.8299 2.4586 1.4546 1.4540 6.1199 1.3630 3.5883 2.4743 2.0741 1.9322 1.6694 2.6090 1.2742 1.1787 6.4672 1.4486 2.2319 1.3859 1.6608 1.5174 1.5573 10.1568 6.3583 3.4445 1.0839 1.0966 2.6697 6.4304 6.9540 7.8112 11.9685 1.0682 1.0653 1.0936 1.0959 1.0875 1.0946 1.0917 1.0962 1.0924 0.0010 0.0164 0.0323 0.0236 0.0408 0.0673 0.0639 0.2127 0.1004 0.2786 0.4821 0.7851 0.3444 0.4263 0.6403 0.6696 0.8423 0.9124 1.2136 1.2694 1.5666 0.6195 1.2288 1.6602 0.7696 1.8716 0.6001 0.6269 1.6563 2.3911 1.2470 0.7557 0.8061 3.5151 0.8021 2.1756 1.5104 1.3402 1.3509 1.1701 1.9446 1.0185 0.9706 5.6164 1.2775 2.0984 1.3422 1.6561 1.5320 1.6572 11.3294 7.2405 4.1799 1.3326 1.3780 3.4466 9.4739 10.7258 12.6712 20.4091 5.5472 5.6341 5.9959 6.2032 6.3397 6.4594 6.4727 6.5713 6.5755 0.9656 0.0228 0.3850 2.3278 1.2477 2.9105 1.2994 2.6732 0.5341 0.6314 0.2827 0.6986 0.7520 1.1474 3.6792 0.5069 1.2538 11.9696 4.1699 3.8991 4.4577 14.9119 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