Gaussian 09 GINC-KIMIK2019 CBGUSER 000035529 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:16,15,14,12,13,9,10,7,8,11,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29OOOO1NCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s7;s8;s3s4s5;s9;s10s12;s3;s2;s14;s6;s9;s10;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28209.inp" -scrdir="/scratch/" chk=000035529.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035529 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 5 5 5 6 7 7 8 9 9 10 10 12 12 13 14 14 14 15 15 15 16 16 16 6 8 6 15 11 14 11 6 7 11 17 8 9 10 12 18 13 19 13 20 21 16 22 23 24 25 26 27 28 29 1.4498 1.3739 1.4224 1.4206 1.3715 1.4321 1.2279 1.47 1.3916 1.384 1.098 1.3854 1.3833 1.3813 1.3986 1.083 1.3955 1.0841 1.4052 1.0868 1.0866 1.514 1.0956 1.0956 1.0944 1.0939 1.0935 1.0935 1.095 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 11 6 6 7 1 1 1 2 2 5 5 5 8 1 1 7 7 7 12 8 8 13 3 3 4 9 9 13 10 10 12 3 3 3 16 16 22 2 2 2 24 24 25 14 14 14 27 27 28 1 2 3 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 15 14 7 11 11 2 5 17 5 17 17 8 9 9 7 10 10 12 18 18 13 19 19 4 5 5 13 20 20 12 21 21 16 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 104.1136 111.4706 116.1133 106.0961 126.7617 127.0534 110.9758 108.1463 109.3111 109.8984 110.0763 108.3709 107.8972 130.9918 121.1073 113.6195 124.3952 121.9806 117.8141 122.6617 119.5239 117.7005 121.4861 120.8133 123.0527 111.3051 125.6421 120.8388 119.6684 119.4928 120.5579 119.8312 119.6107 109.0007 109.4487 109.4376 109.7412 109.7335 109.4643 110.7963 110.9762 108.1278 110.3085 108.3969 108.1331 110.9643 110.5915 110.5962 108.854 108.8642 106.8567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 8 8 8 6 6 15 15 15 6 6 6 14 14 11 11 11 7 7 7 11 11 11 6 6 11 11 6 6 7 7 5 5 9 9 5 5 8 8 1 1 7 7 7 7 18 18 8 8 19 19 9 9 20 20 3 3 3 22 22 22 23 23 23 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 6 6 6 8 8 6 6 6 15 15 15 11 11 14 14 14 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 2 5 17 7 10 1 5 17 24 25 26 4 5 16 22 23 1 2 17 1 2 17 8 9 8 9 3 4 3 4 1 10 1 10 12 18 12 18 13 19 13 19 13 20 13 20 12 21 12 21 10 21 10 21 27 28 29 27 28 29 27 28 29 117.1097 -3.5033 -121.2966 2.4271 -178.3483 60.4758 -179.9537 -60.6687 56.4699 -66.4332 175.1267 0.0014 179.8885 -179.9987 -59.9692 59.988 3.4113 -117.8713 121.8056 -173.342 65.3754 -54.9478 -1.9254 178.786 174.8155 -4.4732 0.1157 179.9993 -175.9747 3.9089 -0.3229 -179.5685 179.05 -0.1956 179.529 -0.6831 0.3196 -179.8925 -179.2189 0.6673 -0.0565 179.8297 -0.2024 179.8601 -179.9971 0.0654 0.172 -179.9678 -179.715 0.1452 -0.0428 -179.9033 179.8948 0.0343 -179.965 -59.0587 59.1127 60.1863 -178.9074 -60.736 -60.1346 60.7717 178.9431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6847 LenP2D= 22713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.39D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00581 0.00867 0.01079 0.01278 0.01401 0.01429 0.01787 0.02025 0.02035 0.02059 0.02085 0.02089 0.02112 0.02208 0.02232 0.02251 0.02259 0.05478 0.05487 0.05658 0.05836 0.06565 0.06688 0.08395 0.09336 0.10102 0.10735 0.11123 0.13542 0.14960 0.15916 0.15937 0.16000 0.16000 0.16000 0.16000 0.16003 0.16034 0.16154 0.16283 0.21890 0.21998 0.22321 0.23207 0.24063 0.24762 0.24865 0.24972 0.25137 0.26289 0.27850 0.30891 0.32831 0.33730 0.34124 0.34187 0.34245 0.34252 0.34289 0.34375 0.34424 0.34507 0.34608 0.35187 0.35222 0.35532 0.35679 0.38314 0.40709 0.41333 0.42638 0.42969 0.44570 0.45637 0.46125 0.47638 0.48235 0.48880 0.50498 0.51487 0.89401 RFO step: Lambda=-2.41834156D-07. 1 2 3 0.00174081 0.00000220 0.00000000 0.00000551 0.00000525 0.00000525 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D62 D63 2.82387 2.68476 2.70770 2.78724 2.64280 2.82245 2.37227 2.77416 2.69512 2.62574 2.08750 2.67500 2.65157 2.63799 2.68444 2.06300 2.68720 2.06577 2.67364 2.06923 2.06929 2.88129 2.08782 2.08775 2.09555 2.08781 2.07780 2.08849 2.08503 2.08535 1.85466 1.97445 2.00626 1.90783 2.17096 2.20395 1.93945 1.81397 1.87442 1.89002 1.95229 1.98938 1.86373 2.30301 2.11628 1.93459 2.21169 2.13636 2.04160 2.10727 2.13430 2.03786 2.11652 2.12880 2.18215 1.91789 2.18294 2.11992 2.07688 2.08638 2.11435 2.07877 2.09007 1.86027 1.89245 1.88861 1.96535 1.96375 1.89071 1.93372 1.93262 1.83995 1.91781 1.91582 1.92267 1.91314 1.93557 1.93786 1.89099 1.88978 1.89528 1.74405 -0.28509 -2.39875 0.19527 -2.98142 1.28862 -3.01275 -0.80613 0.98125 -1.15134 3.05275 0.05667 -3.10630 3.13341 -1.02977 1.01743 0.28271 -1.78082 2.31749 -2.88915 1.33050 -0.85437 -0.17194 2.98944 3.00064 -0.12117 0.13362 -3.02936 -3.04342 0.07679 -0.01859 -3.12686 3.10579 -0.00248 3.12109 -0.01566 0.00166 -3.13509 -3.10146 0.03682 0.00128 3.13955 0.00019 3.14016 3.13685 -0.00636 0.00058 -3.14024 -3.13766 0.00470 -0.00133 3.13949 -3.14130 -0.00048 -3.13650 -1.04929 1.05954 1.07372 -3.12226 -1.01342 -1.06913 1.01808 3.12691 0.00007 -0.00007 0.00003 -0.00006 0.00016 0.00003 -0.00009 0.00000 0.00004 0.00009 -0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00008 0.00004 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00007 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00008 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00004 0.00005 -0.00002 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00004 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00019 -0.00008 0.00016 -0.00004 0.00008 0.00009 -0.00021 0.00007 -0.00003 -0.00007 -0.00006 -0.00016 -0.00004 0.00004 -0.00004 0.00000 -0.00007 0.00000 0.00011 -0.00003 -0.00002 -0.00005 -0.00006 -0.00007 -0.00010 -0.00001 0.00000 -0.00007 0.00001 0.00000 -0.00009 0.00010 0.00005 -0.00010 0.00005 0.00005 -0.00033 -0.00001 -0.00002 0.00014 -0.00003 0.00023 0.00010 -0.00012 0.00002 0.00004 0.00010 -0.00013 0.00013 0.00020 -0.00034 0.00017 0.00003 -0.00020 0.00003 0.00006 0.00001 -0.00012 0.00009 0.00003 -0.00007 0.00006 0.00001 -0.00004 -0.00007 -0.00003 -0.00012 -0.00003 0.00028 0.00002 0.00018 0.00002 0.00023 -0.00013 -0.00033 0.00008 0.00011 0.00007 -0.00004 0.00000 -0.00023 -0.00035 -0.00036 -0.00060 0.00036 0.00073 0.00058 0.00047 0.00085 0.00032 -0.00010 0.00018 -0.00077 -0.00071 -0.00035 -0.00055 -0.00027 0.00023 0.00054 0.00031 -0.00038 -0.00006 -0.00030 -0.00003 -0.00038 0.00059 0.00024 -0.00076 -0.00069 -0.00147 -0.00140 -0.00021 -0.00057 0.00009 -0.00027 0.00051 0.00074 0.00012 0.00035 -0.00019 -0.00011 0.00022 0.00031 0.00006 0.00008 -0.00018 -0.00016 -0.00004 -0.00003 -0.00013 -0.00012 -0.00010 -0.00011 -0.00012 -0.00013 -0.00012 -0.00005 -0.00021 0.00006 0.00013 -0.00004 -0.00020 -0.00012 -0.00029 0.00017 -0.00015 0.00001 -0.00024 0.00027 0.00001 0.00000 -0.00013 0.00016 0.00022 0.00000 0.00003 0.00003 0.00007 0.00000 0.00000 -0.00005 0.00002 0.00001 0.00002 0.00002 0.00009 0.00009 0.00000 0.00007 0.00006 0.00008 0.00007 0.00002 0.00003 -0.00001 0.00020 0.00001 0.00008 -0.00009 -0.00003 0.00006 -0.00011 -0.00016 0.00025 0.00002 -0.00007 -0.00016 0.00005 0.00011 0.00009 -0.00003 -0.00006 -0.00010 0.00003 0.00007 -0.00003 -0.00005 0.00008 -0.00010 0.00013 -0.00003 0.00003 0.00000 -0.00003 0.00006 -0.00003 -0.00003 0.00024 0.00005 0.00013 -0.00015 0.00000 -0.00024 0.00001 0.00009 0.00032 -0.00020 -0.00012 -0.00009 0.00005 -0.00005 -0.00007 0.00004 -0.00001 0.00004 -0.00002 -0.00028 -0.00006 0.00016 -0.00009 0.00102 0.00106 0.00117 0.00091 0.00109 0.00096 -0.00141 -0.00148 -0.00027 -0.00029 -0.00047 0.00032 0.00020 0.00002 -0.00072 -0.00085 -0.00102 -0.00025 -0.00004 0.00082 0.00103 0.00076 0.00069 -0.00046 -0.00053 0.00003 0.00027 -0.00015 0.00009 -0.00018 -0.00033 0.00006 -0.00009 0.00017 -0.00007 -0.00011 -0.00035 -0.00019 -0.00017 -0.00004 -0.00002 -0.00002 -0.00003 0.00022 0.00021 0.00017 0.00018 0.00016 0.00017 -0.00014 -0.00008 -0.00011 -0.00026 -0.00020 -0.00024 0.00017 0.00023 0.00019 0.00036 -0.00023 0.00016 -0.00028 0.00035 0.00010 -0.00021 -0.00006 0.00013 0.00015 -0.00006 -0.00013 -0.00001 0.00011 -0.00004 0.00000 -0.00012 0.00002 0.00012 -0.00001 0.00000 0.00005 0.00003 -0.00008 -0.00003 0.00005 0.00008 0.00000 0.00003 0.00004 -0.00012 0.00029 0.00005 -0.00003 -0.00004 0.00002 -0.00026 -0.00013 -0.00018 0.00039 -0.00001 0.00015 -0.00006 -0.00007 0.00013 0.00012 0.00007 -0.00019 0.00003 0.00023 -0.00026 0.00014 -0.00002 -0.00012 -0.00010 0.00016 -0.00005 -0.00009 0.00009 0.00000 -0.00002 0.00004 -0.00002 0.00020 -0.00002 0.00010 -0.00028 -0.00003 0.00004 0.00003 0.00027 0.00033 0.00003 -0.00025 -0.00042 0.00014 0.00006 0.00000 0.00000 -0.00001 -0.00019 -0.00038 -0.00064 -0.00066 0.00052 0.00063 0.00161 0.00153 0.00202 0.00123 0.00098 0.00114 -0.00218 -0.00219 -0.00062 -0.00084 -0.00075 0.00055 0.00074 0.00033 -0.00110 -0.00091 -0.00132 -0.00028 -0.00042 0.00141 0.00127 0.00000 0.00000 -0.00193 -0.00193 -0.00018 -0.00029 -0.00006 -0.00018 0.00033 0.00042 0.00018 0.00026 -0.00002 -0.00017 0.00011 -0.00004 -0.00013 -0.00010 -0.00022 -0.00018 -0.00006 -0.00006 0.00009 0.00009 0.00008 0.00007 0.00004 0.00004 -0.00025 -0.00013 -0.00032 -0.00020 -0.00007 -0.00027 -0.00003 0.00010 -0.00010 2.82422 2.68453 2.70786 2.78696 2.64314 2.82254 2.37206 2.77409 2.69525 2.62589 2.08744 2.67488 2.65156 2.63810 2.68440 2.06300 2.68709 2.06579 2.67377 2.06922 2.06928 2.88133 2.08785 2.08767 2.09552 2.08787 2.07788 2.08849 2.08507 2.08538 1.85454 1.97474 2.00631 1.90780 2.17093 2.20397 1.93918 1.81384 1.87424 1.89041 1.95228 1.98953 1.86368 2.30294 2.11641 1.93471 2.21176 2.13617 2.04164 2.10750 2.13404 2.03800 2.11650 2.12869 2.18204 1.91805 2.18288 2.11983 2.07697 2.08639 2.11433 2.07881 2.09005 1.86047 1.89243 1.88871 1.96507 1.96372 1.89075 1.93375 1.93289 1.84029 1.91784 1.91557 1.92225 1.91328 1.93563 1.93785 1.89099 1.88977 1.89509 1.74367 -0.28573 -2.39941 0.19579 -2.98078 1.29023 -3.01121 -0.80411 0.98247 -1.15036 3.05390 0.05448 -3.10849 3.13280 -1.03061 1.01668 0.28326 -1.78007 2.31782 -2.89025 1.32960 -0.85569 -0.17222 2.98902 3.00205 -0.11989 0.13362 -3.02937 -3.04535 0.07485 -0.01877 -3.12715 3.10573 -0.00266 3.12142 -0.01524 0.00183 -3.13482 -3.10148 0.03664 0.00139 3.13952 0.00006 3.14007 3.13664 -0.00654 0.00052 -3.14030 -3.13758 0.00479 -0.00125 3.13956 -3.14125 -0.00044 -3.13675 -1.04942 1.05922 1.07352 -3.12233 -1.01370 -1.06916 1.01818 3.12681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000028 0.008219 0.001741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.320115e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 5 5 5 6 7 7 8 9 9 10 10 12 12 13 14 14 14 15 15 15 16 16 16 6 8 6 15 11 14 11 6 7 11 17 8 9 10 12 18 13 19 13 20 21 16 22 23 24 25 26 27 28 29 1.4943 1.4207 1.4329 1.4749 1.3985 1.4936 1.2554 1.468 1.4262 1.3895 1.1047 1.4156 1.4032 1.396 1.4205 1.0917 1.422 1.0932 1.4148 1.095 1.095 1.5247 1.1048 1.1048 1.1089 1.1048 1.0995 1.1052 1.1034 1.1035 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 11 6 6 7 1 1 1 2 2 5 5 5 8 1 1 7 7 7 12 8 8 13 3 3 4 9 9 13 10 10 12 3 3 3 16 16 22 2 2 2 24 24 25 14 14 14 27 27 28 1 2 3 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 15 14 7 11 11 2 5 17 5 17 17 8 9 9 7 10 10 12 18 18 13 19 19 4 5 5 13 20 20 12 21 21 16 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 106.2642 113.1274 114.95 109.3106 124.387 126.277 111.1221 103.9329 107.3962 108.2899 111.858 113.9829 106.784 131.9529 121.2538 110.844 126.7204 122.4043 116.9753 120.7376 122.2866 116.7608 121.2674 121.9715 125.0277 109.8869 125.0731 121.4626 118.9964 119.5409 121.1432 119.1046 119.7522 106.5857 108.4293 108.2094 112.6063 112.5144 108.3297 110.794 110.731 105.4217 109.8826 109.7682 110.161 109.6151 110.8997 111.0311 108.3458 108.2766 108.5917 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 D62 8 8 8 6 6 15 15 15 6 6 6 14 14 11 11 11 7 7 7 11 11 11 6 6 11 11 6 6 7 7 5 5 9 9 5 5 8 8 1 1 7 7 7 7 18 18 8 8 19 19 9 9 20 20 3 3 3 22 22 22 23 23 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 6 6 6 8 8 6 6 6 15 15 15 11 11 14 14 14 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 2 5 17 7 10 1 5 17 24 25 26 4 5 16 22 23 1 2 17 1 2 17 8 9 8 9 3 4 3 4 1 10 1 10 12 18 12 18 13 19 13 19 13 20 13 20 12 21 12 21 10 21 10 21 27 28 29 27 28 29 27 28 99.9266 -16.3346 -137.4382 11.1883 -170.8227 73.8325 -172.6176 -46.1877 56.2213 -65.967 174.9097 3.2469 -177.9779 179.5313 -59.0013 58.2942 16.1981 -102.0333 132.7824 -165.5364 76.2322 -48.9521 -9.8516 171.2822 171.9239 -6.9423 7.6556 -173.5698 -174.3749 4.3997 -1.065 -179.1558 177.9487 -0.1421 178.8252 -0.8971 0.095 -179.6273 -177.7003 2.1094 0.0735 179.8832 0.0107 179.918 179.7284 -0.3643 0.0333 -179.9225 -179.7749 0.2693 -0.0762 179.8793 -179.983 -0.0275 -179.7081 -60.12 60.7072 61.5197 -178.8922 -58.0649 -61.2566 58.3315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,15,14,12,13,9,10,7,8,11,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29OOOO1NCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s7;s8;s3s4s5;s9;s10s12;s3;s2;s14;s6;s9;s10;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366773 0.000000 4.168990 2.942493 0.000000 4.675886 4.223395 2.285982 0.000000 2.364364 2.367967 2.275021 2.324600 0.000000 1.449814 1.422399 2.763870 3.689030 1.469959 0.000000 2.309077 3.274665 3.619367 2.941054 1.391557 2.287238 0.000000 1.373856 3.227142 4.465677 4.259785 2.245108 2.227294 1.385357 0.000000 3.604635 4.554220 4.464181 3.032200 2.524906 3.654904 1.383271 2.410967 0.000000 2.437094 4.476935 5.818407 5.347455 3.564277 3.573282 2.419533 1.381285 2.831617 0.000000 3.704501 3.086106 1.371484 1.227905 1.383996 2.551739 2.484517 3.589891 3.134559 4.850063 0.000000 4.120082 5.509812 5.813653 4.412993 3.731798 4.595617 2.382187 2.752062 1.398567 2.432280 4.510893 0.000000 3.672492 5.479476 6.381471 5.395807 4.132756 4.565115 2.764391 2.376466 2.438309 1.395537 5.211401 1.405173 0.000000 5.598926 4.242969 1.432118 2.683848 3.592469 4.194916 4.846515 5.826098 5.461885 7.150278 2.379274 6.854146 7.586931 0.000000 2.806210 1.420603 4.067511 5.595641 3.644103 2.349586 4.420707 4.000775 5.757077 5.082129 4.417081 6.558872 6.277099 5.291514 0.000000 6.304932 4.671571 2.398929 4.174424 4.664544 4.862679 6.017924 6.803843 6.806024 8.173505 3.672278 8.178128 8.778575 1.513960 5.391843 0.000000 2.088152 2.073886 2.684861 3.994545 2.093728 1.097981 3.031488 2.982770 4.343256 4.268342 2.824971 5.308370 5.279523 4.028932 2.618130 4.495413 0.000000 4.477589 5.044685 4.365287 2.474991 2.883909 4.240968 2.168737 3.406233 1.083036 3.914452 2.995347 2.149837 3.413805 5.115651 6.357823 6.560733 4.852207 0.000000 2.731642 4.898403 6.587086 6.344017 4.398818 4.093648 3.405484 2.155801 3.915717 1.084113 5.743238 3.418761 2.161663 7.967275 5.219113 8.878795 4.708907 4.998556 0.000000 5.206678 6.516552 6.600926 4.928990 4.655588 5.632095 3.371351 3.838827 2.154523 3.410844 5.251144 1.086841 2.158577 7.514772 7.609171 8.909332 6.326293 2.470237 4.309879 0.000000 4.577483 6.470494 7.467714 6.425124 5.217834 5.587321 3.850904 3.367001 3.416665 2.153343 6.290598 2.159649 1.086604 8.666750 7.177116 9.864417 6.282604 4.300931 2.491422 2.477136 0.000000 6.009696 5.014257 2.072711 2.658150 3.929334 4.689171 5.048774 6.106534 5.501695 7.370789 2.659534 6.873730 7.694367 1.095591 6.082407 2.147768 4.415187 5.052779 8.230052 7.451987 8.751745 0.000000 6.058559 4.560181 2.072589 2.658286 3.930383 4.689971 5.077411 6.156332 5.531987 7.436510 2.659509 6.923652 7.759357 1.095614 5.702816 2.147687 4.748542 5.062163 8.304584 7.500462 8.824733 1.789034 0.000000 3.152394 2.078437 4.067233 5.846639 3.959210 2.594376 4.855330 4.449754 6.229255 5.567163 4.622366 7.077407 6.799181 5.223054 1.094427 5.128066 2.380690 6.804519 5.674661 8.140717 7.710381 5.933913 5.814425 0.000000 2.524612 2.080253 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0.03102 0.15869 0.22623 1.17428 0.81412 0.74861 0.51767 0.91195 0.94316 0.80574 0.06568 0.13083 0.23998 1.17437 0.81432 0.79729 0.11461 0.83599 0.87035 0.81388 0.10876 0.08896 0.14550 1.17437 0.81414 0.75286 0.52302 0.91781 0.92874 0.77869 -0.00387 0.10073 0.24331 1.17437 0.81416 0.75470 0.50982 0.94477 0.90369 0.77539 0.14532 -0.03582 0.23303 1.17433 0.81425 0.75015 0.56995 0.75376 0.87685 0.98689 0.00350 0.09097 0.19307 1.17427 0.81434 0.74981 0.65353 0.98412 0.72059 0.97013 0.20495 0.05626 0.19269 1.17418 0.81433 0.72702 0.67291 0.88859 0.91239 0.93675 0.14780 0.18375 0.22651 0.51851 0.24555 0.51247 0.19121 0.51614 0.23065 0.51909 0.24811 0.51938 0.24625 0.51825 0.25916 0.51752 0.25461 0.51897 0.27436 0.51599 0.24272 0.51650 0.24477 0.51163 0.27219 0.51217 0.25361 0.51297 0.26212 1.3897 -1.9511 -1.2568 2.7051 -76.4130 -89.5971 -95.7510 -2.2196 -2.0647 0.3309 10.8407 -2.3434 -8.4973 -2.2196 -2.0647 0.3309 -8.2113 -31.1802 -0.9574 -8.5823 18.8633 -0.8610 4.2635 1.4217 5.3950 -4.7089 -3190.8024 -1359.0344 -178.9654 84.8491 15.3343 -76.4949 -25.5146 9.0323 -1.0479 -784.8500 -664.3497 -269.6068 11.3954 -6.1833 6.0188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,15,14,12,13,9,10,7,8,11,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29OOOO1NCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s7;s8;s3s4s5;s9;s10s12;s3;s2;s14;s6;s9;s10;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414381 0.000000 4.103173 3.105061 0.000000 4.663727 4.217181 2.355227 0.000000 2.333349 2.351252 2.282212 2.347589 0.000000 1.494326 1.432852 2.701565 3.693259 1.468020 0.000000 2.335253 3.183520 3.660604 2.958405 1.426196 2.360897 0.000000 1.420714 3.174307 4.499172 4.300124 2.281176 2.332512 1.415551 0.000000 3.660951 4.426087 4.540489 3.064223 2.584281 3.739932 1.403151 2.456349 0.000000 2.517692 4.399734 5.871003 5.408085 3.620056 3.691723 2.463818 1.395964 2.891708 0.000000 3.669424 3.118707 1.398508 1.255354 1.389480 2.527805 2.511923 3.627349 3.189980 4.908913 0.000000 4.190485 5.365625 5.898177 4.468603 3.797164 4.697350 2.407293 2.782509 1.420542 2.470804 4.580505 0.000000 3.758431 5.357469 6.449682 5.450266 4.193405 4.681446 2.795820 2.399674 2.473401 1.422006 5.274195 1.414831 0.000000 5.594912 4.430521 1.493574 2.769170 3.651526 4.190067 4.934350 5.917201 5.576294 7.261656 2.439014 6.985377 7.708269 0.000000 3.039054 1.474946 4.100753 5.599707 3.694286 2.426665 4.490103 4.145732 5.792115 5.226515 4.435945 6.607268 6.374789 5.328997 0.000000 6.250295 4.909261 2.419834 4.259424 4.692897 4.812680 6.080374 6.856120 6.903337 8.242759 3.713863 8.286279 8.867471 1.524711 5.422346 0.000000 2.107209 2.109956 2.556209 4.078761 2.166481 1.104656 3.222001 3.166796 4.574675 4.482183 2.848347 5.561175 5.527069 3.969979 2.615068 4.322494 0.000000 4.508629 4.889242 4.424401 2.481347 2.917169 4.283848 2.174041 3.446997 1.091691 3.983286 3.026500 2.206004 3.472031 5.205028 6.332057 6.641433 5.043405 0.000000 2.820482 4.850627 6.628500 6.406564 4.451859 4.213824 3.455969 2.174352 3.984799 1.093158 5.799206 3.469723 2.205285 8.069948 5.403112 8.932157 4.899868 5.076312 0.000000 5.284757 6.360933 6.700868 4.993329 4.729181 5.736545 3.401922 3.877408 2.173706 3.456081 5.331568 1.094990 2.174495 7.658824 7.639762 9.035570 6.592707 2.534722 4.369089 0.000000 4.674948 6.347490 7.543783 6.489756 5.286374 5.712370 3.890758 3.395135 3.458912 2.176225 6.362729 2.176801 1.095019 8.797327 7.281239 9.960889 6.540639 4.372363 2.533629 2.498115 0.000000 5.997858 5.211053 2.120080 2.694494 3.977675 4.719768 5.115757 6.181125 5.589427 7.463171 2.693672 6.977905 7.790536 1.104828 6.186770 2.200103 4.466392 5.116585 8.316431 7.567302 8.856487 0.000000 6.034117 4.612184 2.117213 2.720629 3.949907 4.620821 5.125490 6.216678 5.606553 7.521457 2.684998 7.023171 7.852229 1.104788 5.600420 2.198938 4.625031 5.111528 8.384625 7.614258 8.929340 1.791347 0.000000 3.463681 2.136927 3.908314 5.773188 3.991872 2.683991 4.992613 4.713747 6.344831 5.876921 4.548440 7.252792 7.059873 5.033555 1.108916 4.864477 2.394700 6.824353 6.048251 8.298876 7.998284 5.880843 5.468020 0.000000 2.784882 2.133017 4.929219 6.250271 4.114300 2.755751 4.628465 3.947550 5.936330 4.813818 5.095500 6.540835 6.075144 6.255721 1.104824 6.401989 3.000543 6.633534 4.780798 7.598923 6.881225 7.034905 6.573619 1.812089 0.000000 3.994129 2.060807 4.627791 6.072845 4.403900 3.327402 5.185660 4.945811 6.384880 5.968767 4.997002 7.206256 7.031800 5.688277 1.099524 5.713334 3.603104 6.848352 6.157391 8.187995 7.914207 6.647072 5.784874 1.806490 1.807474 0.000000 7.333587 5.950503 3.391911 4.897621 5.671102 5.892874 7.022824 7.881094 7.734462 9.258406 4.570817 9.139339 9.810425 2.162759 6.459649 1.105180 5.421949 7.357835 9.983174 9.820837 10.903002 2.548668 2.545614 5.897652 7.464155 6.667874 0.000000 6.138634 4.470731 2.671845 4.689360 4.786259 4.672401 6.197871 6.857759 7.121777 8.251349 3.992196 8.477528 8.967105 2.177703 4.792337 1.103353 4.236010 6.947754 8.877840 9.278519 10.056990 3.113625 2.545862 4.233731 5.831570 4.927462 1.790650 0.000000 6.109008 5.091691 2.678791 4.678138 4.814789 4.776142 6.195477 6.831531 7.113589 8.204285 4.002818 8.445553 8.918981 2.179482 5.471085 1.103519 4.067979 6.956223 8.819576 9.245280 9.998250 2.547712 3.114161 4.759599 6.352301 5.920441 1.790004 1.792071 0.000000 0.8756476 0.3604795 0.2698111 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6835 LenP2D= 22590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.94D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.273278030010 -781.144622001073 0.128656028937 -781.502694961471 -0.358072960398 -781.566104463340 -0.063409501869 -781.613422828529 -0.047318365189 -781.618414087998 -0.004991259469 -781.618928156290 -0.000514068292 -781.618959862598 -0.000031706308 -781.618967611284 -0.000007748686 -781.618956645397 0.000010965887 -781.618956623153 0.000000022244 -781.618956922402 -0.000000299249 -781.618956975944 -0.000000053542 -781.618956991236 -0.000000015292 -781.618956992884 -0.000000001648 -781.618956992946 -0.000000000061 -781.618956992946 0.000000000000 -781.618956993 17 7.791411533786e+02 -4.092044312068e+03 1.398997910997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.46735772e-01 -7.67633417e-01 -4.94448764e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 1 1 1 1 0.010006691 -0.010130473 -0.007023718 -0.003296856 0.024607330 0.013322441 -0.008000381 -0.031067807 -0.008194942 -0.010155129 0.041077585 0.008253750 0.004567619 -0.013392224 -0.000458363 0.043039916 -0.001688695 -0.003881639 -0.000049368 0.017862835 0.005051188 -0.035229415 0.001004582 0.001245021 -0.000534078 0.017199713 0.004862138 -0.007703889 -0.010953965 -0.002298078 -0.000187424 -0.024697060 -0.002786716 -0.010710528 0.002001870 0.000146529 -0.009692649 0.010323989 0.002154814 0.022836148 0.013811301 0.001568854 0.004024600 -0.023775553 0.002977284 -0.003213153 -0.009976451 -0.001509188 0.002951067 -0.008132267 -0.007592590 0.006887283 0.002604624 0.000626984 -0.001650486 -0.006420334 -0.001413152 -0.002107227 0.004865719 0.001009791 -0.005659252 -0.000377007 -0.000157140 -0.002029412 0.007891143 -0.001859733 -0.001931703 0.006069369 0.004622349 0.003398532 -0.004264439 -0.009739061 -0.006491627 -0.004595740 -0.002598107 0.003600973 0.000799016 0.004564032 0.004628207 0.004522078 0.000528614 0.001554431 -0.003646056 0.005127629 0.001147109 -0.001523082 -0.006548992 0.043039916 0.011401294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -781.638061572625 -781.638109161755 -0.000047589130 -781.638107503535 0.000001658220 -781.638130988479 -0.000023484944 -781.638131154460 -0.000000165981 -781.638131182002 -0.000000027543 -781.638131316757 -0.000000134755 -781.638131335765 -0.000000019008 -781.638131336352 -0.000000000587 -781.638131336404 -0.000000000052 -781.638131336428 -0.000000000025 -781.638131336 11 7.780435952507e+02 -4.059802412957e+03 1.383756811639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13243 0.85923 0.95324 0.91181 0.96387 1.16940 1.27189 0.17304 0.38245 0.44235 1.13242 0.85929 0.95243 0.88992 1.30821 1.00316 1.09891 0.43366 0.21019 0.32460 1.13238 0.85932 0.94775 0.90227 0.96820 1.18449 1.26935 0.16774 0.39676 0.46983 1.13252 0.85918 0.97318 0.85982 1.28949 1.03112 1.06193 0.43784 0.23404 0.38978 1.15910 0.83108 0.81856 0.70484 0.96729 0.95723 1.19280 0.12980 0.08513 0.42513 1.17463 0.81398 0.77288 0.52657 0.81394 0.77973 0.85508 0.11160 0.02461 0.14479 1.17431 0.81401 0.76349 0.28958 0.79102 0.94871 0.86403 -0.09143 -0.03705 0.18235 1.17439 0.81389 0.77194 0.32579 0.91945 0.79947 0.83791 -0.07786 0.06784 0.18782 1.17435 0.81410 0.75153 0.53824 0.92166 0.91380 0.78885 0.03413 0.15872 0.22574 1.17433 0.81416 0.74839 0.53882 0.89970 0.92490 0.80953 0.06661 0.12935 0.23761 1.17447 0.81432 0.79945 0.13636 0.82440 0.85886 0.79831 0.09752 0.08046 0.14918 1.17440 0.81417 0.75271 0.53234 0.90704 0.91377 0.78632 -0.00044 0.10589 0.23543 1.17441 0.81419 0.75451 0.52280 0.93757 0.88436 0.78023 0.14027 -0.01444 0.22036 1.17445 0.81421 0.75131 0.59779 0.72458 0.87194 0.97544 0.01379 0.09738 0.18662 1.17436 0.81433 0.74995 0.67163 0.95309 0.70628 0.97237 0.18873 0.06437 0.20625 1.17422 0.81436 0.72609 0.68348 0.88497 0.90549 0.93054 0.15263 0.18273 0.22145 0.51186 0.24335 0.50809 0.20154 0.51153 0.24049 0.51513 0.25793 0.51536 0.25606 0.51311 0.25735 0.51303 0.25472 0.51183 0.27849 0.51102 0.24824 0.51313 0.24559 0.50705 0.27807 0.50856 0.25967 0.50890 0.26339 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 H H H H -0.259699 -0.212793 -0.298091 -0.268892 -0.270961 -0.017801 0.300972 0.179359 -0.321123 -0.343405 0.266664 -0.221630 -0.214275 -0.207507 -0.501375 -0.675951 0.244794 0.290374 0.247977 0.226940 0.228579 0.229542 0.232245 0.209675 0.240736 0.241279 0.214879 0.231775 0.227713 0.00000 8.50006134e-01 -8.43986556e-01 -3.42026481e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1605 -2.1452 -0.8693 3.1663 -73.3178 -88.6581 -96.7880 -3.4199 -1.9173 -0.3198 12.9369 -2.4035 -10.5334 -3.4199 -1.9173 -0.3198 2.4663 -37.4686 6.5828 -3.0971 17.3786 -0.5870 6.2824 0.9960 10.0480 -8.4091 -3208.1288 -1330.1830 -232.2414 93.8281 21.9941 -63.9218 -34.5414 15.4726 -10.8902 -790.9307 -682.6553 -271.6877 18.4160 -6.3872 5.2738 0 -781.6381313 6.277E-9 5.078E-5 9.6182398,-1.7869123,-7.8313274,-2.5425951,-1.4254867,-0.2377547 C01 [X(C11H13N1O4)] 0.8500061 -0.8439866 -0.3420265 @ -0.000117305 0.000030822 -0.000008678 0.000011074 -0.000141727 -0.000056074 0.000134957 -0.000022219 0.000013606 0.000009819 -0.000086719 -0.000003887 -0.000079525 -0.000023389 -0.000126935 0.000109498 0.000123527 0.000072809 -0.000098882 0.000002096 0.000028725 0.000137047 -0.000069821 -0.000003581 0.000021070 -0.000004213 -0.000012156 -0.000043259 0.000038634 0.000027891 -0.000088010 0.000132331 0.000056935 0.000011491 0.000025810 0.000011954 0.000004554 -0.000040900 -0.000016094 -0.000018065 -0.000034482 0.000009408 -0.000021304 0.000147899 0.000037992 0.000029873 0.000028299 0.000006768 -0.000027390 -0.000024494 -0.000003243 -0.000011877 0.000007141 0.000002686 0.000000806 0.000000196 -0.000006879 -0.000005309 -0.000005229 0.000007296 -0.000001083 0.000004138 0.000002440 0.000012059 0.000010415 -0.000008077 0.000005765 0.000007529 -0.000015936 0.000009858 -0.000009720 0.000007265 0.000007104 -0.000037279 -0.000002794 0.000000704 -0.000047872 -0.000008270 0.000007991 -0.000002681 -0.000004647 0.000000290 -0.000005169 -0.000003922 -0.000001949 -0.000002920 -0.000004604 210.1219999999999 AuxInfo=1/0/N:16,15,14,12,13,9,10,7,8,11,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29OOOO1NCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s7;s8;s3s4s5;s9;s10s12;s3;s2;s14;s6;s9;s10;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000035529 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:16,15,14,12,13,9,10,7,8,11,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29OOOO1NCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s7;s8;s3s4s5;s9;s10s12;s3;s2;s14;s6;s9;s10;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28722.inp" -scrdir="/scratch/" chk=000035529-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 000035529 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000050 0.009646 0.002548 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.408684e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.3638767122 186 436 186 59 59 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,15,14,12,13,9,10,7,8,11,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29OOOO1NCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s7;s8;s3s4s5;s9;s10s12;s3;s2;s14;s6;s9;s10;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414381 0.000000 4.103173 3.105062 0.000000 4.663727 4.217181 2.355227 0.000000 2.333350 2.351252 2.282212 2.347588 0.000000 1.494326 1.432853 2.701566 3.693259 1.468021 0.000000 2.335253 3.183519 3.660604 2.958405 1.426196 2.360897 0.000000 1.420714 3.174307 4.499172 4.300123 2.281176 2.332511 1.415551 0.000000 3.660951 4.426087 4.540490 3.064222 2.584281 3.739932 1.403151 2.456349 0.000000 2.517692 4.399734 5.871003 5.408084 3.620056 3.691723 2.463818 1.395964 2.891707 0.000000 3.669424 3.118707 1.398508 1.255353 1.389479 2.527805 2.511923 3.627349 3.189980 4.908913 0.000000 4.190485 5.365625 5.898177 4.468602 3.797164 4.697351 2.407294 2.782509 1.420542 2.470804 4.580506 0.000000 3.758430 5.357468 6.449682 5.450265 4.193405 4.681446 2.795820 2.399674 2.473401 1.422006 5.274195 1.414832 0.000000 5.594912 4.430522 1.493574 2.769171 3.651526 4.190067 4.934350 5.917200 5.576294 7.261656 2.439014 6.985378 7.708269 0.000000 3.039055 1.474946 4.100753 5.599707 3.694287 2.426665 4.490103 4.145732 5.792116 5.226515 4.435945 6.607268 6.374789 5.328997 0.000000 6.250295 4.909261 2.419833 4.259424 4.692896 4.812680 6.080373 6.856119 6.903337 8.242759 3.713862 8.286279 8.867471 1.524710 5.422346 0.000000 2.107209 2.109956 2.556210 4.078761 2.166481 1.104655 3.222000 3.166795 4.574674 4.482183 2.848347 5.561175 5.527068 3.969979 2.615069 4.322494 0.000000 4.508629 4.889242 4.424402 2.481347 2.917169 4.283849 2.174042 3.446997 1.091691 3.983285 3.026501 2.206004 3.472031 5.205029 6.332058 6.641433 5.043405 0.000000 2.820481 4.850627 6.628500 6.406564 4.451859 4.213824 3.455968 2.174352 3.984799 1.093158 5.799206 3.469723 2.205285 8.069948 5.403112 8.932156 4.899868 5.076312 0.000000 5.284757 6.360934 6.700868 4.993329 4.729181 5.736546 3.401923 3.877409 2.173706 3.456082 5.331568 1.094990 2.174495 7.658824 7.639763 9.035570 6.592707 2.534722 4.369090 0.000000 4.674947 6.347490 7.543784 6.489755 5.286374 5.712370 3.890758 3.395136 3.458912 2.176225 6.362730 2.176801 1.095019 8.797327 7.281240 9.960889 6.540638 4.372363 2.533629 2.498115 0.000000 5.997859 5.211054 2.120080 2.694495 3.977675 4.719769 5.115757 6.181125 5.589428 7.463171 2.693672 6.977905 7.790536 1.104829 6.186771 2.200103 4.466393 5.116585 8.316432 7.567302 8.856487 0.000000 6.034117 4.612184 2.117212 2.720629 3.949907 4.620821 5.125489 6.216677 5.606552 7.521457 2.684998 7.023171 7.852229 1.104789 5.600420 2.198938 4.625031 5.111528 8.384625 7.614258 8.929339 1.791347 0.000000 3.463681 2.136927 3.908315 5.773188 3.991873 2.683991 4.992612 4.713747 6.344831 5.876920 4.548440 7.252792 7.059872 5.033555 1.108915 4.864478 2.394700 6.824354 6.048251 8.298876 7.998284 5.880844 5.468020 0.000000 2.784882 2.133017 4.929220 6.250271 4.114301 2.755752 4.628465 3.947550 5.936330 4.813817 5.095501 6.540835 6.075143 6.255722 1.104824 6.401990 3.000543 6.633534 4.780798 7.598923 6.881224 7.034906 6.573619 1.812089 0.000000 3.994129 2.060806 4.627791 6.072845 4.403900 3.327402 5.185660 4.945810 6.384880 5.968766 4.997002 7.206255 7.031800 5.688277 1.099524 5.713334 3.603104 6.848353 6.157390 8.187995 7.914207 6.647072 5.784874 1.806489 1.807473 0.000000 7.333588 5.950503 3.391911 4.897622 5.671101 5.892874 7.022823 7.881093 7.734462 9.258406 4.570817 9.139339 9.810424 2.162759 6.459649 1.105180 5.421949 7.357836 9.983173 9.820837 10.903002 2.548668 2.545614 5.897652 7.464155 6.667874 0.000000 6.138634 4.470730 2.671844 4.689360 4.786258 4.672401 6.197870 6.857758 7.121776 8.251348 3.992195 8.477528 8.967104 2.177703 4.792337 1.103353 4.236010 6.947754 8.877839 9.278519 10.056990 3.113625 2.545862 4.233731 5.831570 4.927462 1.790649 0.000000 6.109008 5.091691 2.678790 4.678138 4.814789 4.776141 6.195476 6.831530 7.113588 8.204284 4.002818 8.445553 8.918980 2.179482 5.471085 1.103519 4.067979 6.956223 8.819575 9.245280 9.998250 2.547712 3.114161 4.759600 6.352301 5.920441 1.790005 1.792071 0.000000 C11H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,15,14,12,13,9,10,7,8,11,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29OOOO1NCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s7;s8;s3s4s5;s9;s10s12;s3;s2;s14;s6;s9;s10;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8756476 0.3604795 0.2698111 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= 7503 NPrTT= 38601 LenC2= 6835 LenP2D= 22590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.94D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.310268806805 -781.138208989564 0.172059817241 -781.517327080390 -0.379118090826 -781.569859268212 -0.052532187821 -781.630856088937 -0.060996820725 -781.637462971548 -0.006606882611 -781.638057375674 -0.000594404126 -781.638102181186 -0.000044805512 -781.638114073914 -0.000011892728 -781.638129110200 -0.000015036286 -781.638129039638 0.000000070562 -781.638129394215 -0.000000354578 -781.638129456214 -0.000000061999 -781.638129482535 -0.000000026321 -781.638129484770 -0.000000002235 -781.638129484828 -0.000000000059 -781.638129484822 0.000000000006 -781.638129485 17 7.780436060399e+02 -4.059802415008e+03 1.383756802771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510310. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 3.29D+02 1.19D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 1.17D+02 2.49D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 5.57D-01 6.10D-02. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 2.42D-04 1.14D-03. 63 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 4.11D-08 2.28D-05. 9 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 3.70D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 8.12D-16 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 422 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.896 -7.771 144.120 -0.787 -11.425 80.561 320.014 -8.278 281.257 -3.149 -45.092 135.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1547.400S Fri May 5 13:46:00 2017 -18.80784 -18.80583 -18.78654 -18.75647 -14.06318 -10.05641 -10.05268 -9.96558 -9.96140 -9.95519 -9.94853 -9.91148 -9.90905 -9.90801 -9.90486 -9.90040 -1.02626 -1.00743 -0.94787 -0.93557 -0.87875 -0.77992 -0.71382 -0.68974 -0.68158 -0.66007 -0.62080 -0.58835 -0.57003 -0.55560 -0.52065 -0.49629 -0.47745 -0.47224 -0.46317 -0.43992 -0.42058 -0.40731 -0.40135 -0.39816 -0.39347 -0.38799 -0.37592 -0.36588 -0.36103 -0.35487 -0.34592 -0.32991 -0.32688 -0.31332 -0.30908 -0.29964 -0.28549 -0.27470 -0.25783 -0.23847 -0.23682 -0.21607 -0.18987 -0.04666 -0.03034 -0.00535 0.04067 0.04451 0.05798 0.08036 0.08539 0.09078 0.10417 0.10963 0.11092 0.12228 0.13534 0.14295 0.14735 0.15628 0.15829 0.16063 0.16451 0.17008 0.17799 0.18556 0.18710 0.19784 0.19954 0.22230 0.23061 0.23488 0.23819 0.25639 0.26062 0.26751 0.27312 0.27748 0.27805 0.28159 0.29983 0.30304 0.30654 0.31933 0.32603 0.32631 0.35055 0.35438 0.36066 0.36435 0.37128 0.37979 0.38596 0.40143 0.41398 0.42374 0.42681 0.43487 0.44277 0.46033 0.47093 0.48717 0.49896 0.51292 0.53578 0.57671 0.59773 0.60739 0.61920 0.63375 0.65443 0.66652 0.69173 0.70341 0.74143 0.75994 0.77645 0.79723 0.81304 0.83956 0.84069 0.86380 0.87318 0.87959 0.90758 0.91852 0.93435 0.95143 0.97273 0.98905 1.00138 1.01872 1.03665 1.05954 1.06319 1.07004 1.07767 1.08349 1.10190 1.10406 1.13052 1.15881 1.18903 1.22212 1.24453 1.27300 1.30714 1.33997 1.44500 1.46149 1.66313 1.71590 1.73211 1.81142 22.28345 22.38032 22.44452 22.48982 22.52744 22.53543 22.57927 22.61287 22.63687 22.67038 22.76956 31.50490 41.50473 41.51353 41.54563 41.55951 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 H H H H -0.259692 -0.212791 -0.298093 -0.268894 -0.270963 -0.017818 0.301003 0.179355 -0.321141 -0.343400 0.266674 -0.221636 -0.214275 -0.207504 -0.501370 -0.675957 0.244791 0.290375 0.247975 0.226941 0.228579 0.229541 0.232245 0.209674 0.240735 0.241277 0.214881 0.231776 0.227714 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 -0.259692 -0.212791 -0.298093 -0.268894 -0.270963 0.226973 0.301003 0.179355 -0.030767 -0.095426 0.266674 0.005306 0.014304 0.254282 0.190315 -0.001586 0.00000 -8.55987943e-01 8.42404842e-01 -3.30823013e-01 1.99896019e+02 -7.77125815e+00 1.44120162e+02 -7.86881645e-01 -1.14253813e+01 8.05613592e+01 -5.0732 -2.5873 -0.0003 0.0002 0.0002 6.8709 41.4359 52.1058 68.6394 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.2263 52.0307 68.5899 80.0828 93.5377 105.7623 130.0749 147.4855 194.2187 202.1839 253.2066 269.5298 290.7225 300.9441 353.2973 400.0590 420.0272 424.5855 468.0514 552.1913 560.5495 606.5614 628.2130 689.1931 731.1820 742.5503 754.6468 775.4474 802.7086 822.2573 827.2805 859.2824 862.6392 912.6726 934.6191 972.8387 988.8595 1010.3800 1021.1865 1039.1629 1081.3917 1112.3020 1113.9200 1124.7129 1139.2131 1146.1109 1158.0123 1171.3315 1221.2224 1251.7399 1263.2848 1286.7807 1331.5877 1343.3588 1384.1771 1402.6459 1416.1057 1430.8485 1451.2632 1458.0294 1464.1082 1476.1955 1477.8735 1479.0266 1490.2764 1607.9250 1627.7955 1643.1706 2962.8616 2996.3178 3012.6128 3045.0886 3062.7911 3071.5358 3093.3237 3108.2562 3130.8163 3139.8080 3159.6047 3179.3763 3196.0929 3.4830 3.2256 2.4707 3.8555 6.9408 3.4318 3.3211 1.2644 3.4917 4.2018 1.1988 5.5360 5.5384 4.0575 4.6029 6.6069 4.0287 4.1806 6.6172 7.2729 4.2230 6.4371 7.2008 10.5800 5.1313 5.6897 1.3289 5.4073 1.0977 5.4380 4.6152 2.0567 2.4505 5.8467 1.3860 1.2909 4.0546 2.1889 5.7714 3.3759 2.4863 1.9974 1.3388 2.3133 1.4626 1.6469 1.4126 1.4904 2.9134 1.1318 1.6411 1.5723 1.2694 1.7864 2.3287 1.3640 3.8689 1.1463 2.5837 1.0524 1.0404 1.2418 1.3063 1.6906 1.1146 7.8372 8.0311 11.8057 1.0351 1.0358 1.0581 1.0882 1.1000 1.1068 1.0985 1.1030 1.1013 1.0864 1.0930 1.0969 1.0962 0.0035 0.0051 0.0068 0.0146 0.0358 0.0226 0.0331 0.0162 0.0776 0.1012 0.0453 0.2370 0.2758 0.2165 0.3385 0.6230 0.4188 0.4440 0.8541 1.3066 0.7818 1.3954 1.6743 2.9609 1.6163 1.8484 0.4459 1.9157 0.4167 2.1662 1.8610 0.8947 1.0744 2.8694 0.7133 0.7198 2.3360 1.3166 3.5460 2.1479 1.7131 1.4560 0.9787 1.7241 1.1184 1.2746 1.1161 1.2048 2.5600 1.0449 1.5430 1.5339 1.3261 1.8994 2.6288 1.5811 4.5712 1.3828 3.2061 1.3182 1.3140 1.5944 1.6810 2.1790 1.4584 11.9383 12.5380 18.7805 5.3536 5.4788 5.6581 5.9451 6.0794 6.1521 6.1930 6.2785 6.3601 6.3100 6.4289 6.5327 6.5974 0.6000 2.1041 3.8691 0.5399 1.5766 2.9554 2.4726 0.1337 0.4316 8.6961 0.4385 0.0429 14.0846 5.0167 5.8935 1.1953 3.9082 9.3118 4.2922 2.5978 0.7742 10.0103 5.5806 10.5350 0.7155 3.8493 107.0198 4.4720 3.0140 66.6880 38.6613 61.6639 86.8154 39.2806 12.6298 0.6338 46.5569 44.7822 235.1467 176.2949 76.4355 1.3286 1.4836 180.3837 5.4988 35.9948 11.2091 10.4660 151.0296 0.3610 131.1229 8.8480 158.6264 137.6514 212.7019 10.4063 23.2598 13.7673 16.3031 12.6364 12.7703 95.7948 92.6734 138.8457 24.7881 66.4119 0.6063 295.3300 62.3853 20.2873 23.5308 30.8171 37.7073 5.9361 30.7709 44.2057 18.4814 3.1888 22.0518 9.4005 1.8321 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 1 1 1 1 -0.04 -0.01 -0.02 0.06 0.04 0.08 -0.02 -0.01 0.04 -0.01 0.02 0.09 -0.02 0.02 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