Gaussian 09 GINC-KIMIK2107 CBGUSER 000145917 EM64L-G09RevD.01 21-Jul-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 198.11129999999991 0 1 AuxInfo=1/0/N:14,13,11,12,8,9,6,7,10,15,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s3s6;s8;s9s11;s1;s13;s2s4s5;s8;s9;s11;s12;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23216.inp" -scrdir="/scratch/" chk=000145917.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145917 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 5 5 5 6 6 6 7 8 8 9 9 11 11 12 13 13 13 14 14 14 10 13 7 15 10 15 15 25 26 7 8 10 9 11 16 12 17 12 18 19 14 20 21 22 23 24 1.3675 1.4316 1.363 1.4049 1.237 1.2272 1.3736 1.0145 1.0143 1.395 1.3949 1.4561 1.395 1.395 1.0869 1.3948 1.0867 1.3948 1.0861 1.086 1.5138 1.0956 1.0954 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 15 15 25 7 7 8 2 2 6 6 6 11 7 7 12 1 1 3 8 8 12 9 9 11 1 1 1 14 14 20 13 13 13 22 22 23 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 13 15 25 26 26 8 10 10 6 9 9 11 16 16 12 17 17 3 6 6 12 18 18 11 19 19 14 20 21 20 21 21 22 23 24 23 24 24 4 5 5 116.7961 114.6225 121.3775 121.3958 117.2267 119.9885 120.8854 119.1261 120.8789 119.1234 119.9977 120.0044 121.8183 118.1716 120.0085 120.413 119.5784 124.132 111.5006 124.3674 120.0072 120.0157 119.9768 119.9938 120.0076 119.9986 109.014 109.3746 109.38 109.8347 109.8292 109.3929 110.9599 110.5927 110.5933 108.8634 108.8525 106.8653 124.46 111.3733 124.1666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 10 15 15 7 7 25 25 26 26 8 8 10 10 7 7 10 10 7 7 8 8 2 2 6 6 6 6 16 16 7 7 17 17 8 8 18 18 1 1 1 20 20 20 21 21 21 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 13 13 13 7 7 15 15 15 15 15 15 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 3 6 14 20 21 6 9 4 5 2 4 2 4 2 9 2 9 11 16 11 16 1 3 1 3 12 17 12 17 12 18 12 18 11 19 11 19 9 19 9 19 22 23 24 22 23 24 22 23 24 0.0035 -179.9409 179.9991 -59.894 59.8957 90.0726 -90.0093 -0.0368 179.9994 0.0055 -179.9585 179.9712 0.0072 179.9226 0.0053 -0.0237 -179.941 -0.0077 -179.1266 179.9395 0.8207 -150.1124 29.9434 29.9409 -150.0034 -179.9162 -0.0016 0.0026 179.9172 0.0023 -179.7945 179.153 -0.6439 -0.008 179.9384 -179.9234 0.0231 0.0056 -179.9409 179.8025 -0.144 -179.9865 -59.0703 59.1108 60.1909 -178.8929 -60.7118 -60.1606 60.7556 178.9367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5815 LenP2D= 19506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.41D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00561 0.00805 0.01284 0.01693 0.01960 0.02022 0.02121 0.02127 0.02145 0.02156 0.02156 0.02157 0.02162 0.02181 0.02263 0.05074 0.05226 0.05287 0.05526 0.05643 0.05823 0.07253 0.10905 0.13562 0.13730 0.15914 0.15987 0.16000 0.16002 0.16004 0.16012 0.16090 0.16253 0.20503 0.21979 0.22357 0.22510 0.23685 0.24335 0.24857 0.24986 0.25116 0.25600 0.27501 0.30432 0.32582 0.34167 0.34181 0.34237 0.34452 0.34493 0.35046 0.35233 0.35271 0.35390 0.36119 0.39283 0.42353 0.43569 0.44121 0.45260 0.45401 0.46376 0.46585 0.47749 0.49316 0.50106 0.51161 0.53135 0.89258 0.92829 RFO step: Lambda=-4.00350220D-08. 1 2 0.00033900 0.00000008 0.00000007 0.00000004 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 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 2.64601 2.82094 2.67026 2.72543 2.37553 2.35526 2.58811 1.92190 1.91966 2.69473 2.68841 2.81824 2.66489 2.65948 2.06496 2.66367 2.06720 2.67438 2.06878 2.06984 2.88253 2.08816 2.08847 2.08875 2.08536 2.08506 2.01894 2.07143 2.09234 2.06800 2.10424 2.05822 2.12825 2.09574 2.15154 2.02072 2.10958 2.11817 2.05880 2.10618 2.09741 2.06391 2.12185 2.12803 1.94682 2.20812 2.09028 2.09358 2.09933 2.09247 2.08960 2.10105 1.86237 1.88845 1.89252 1.96543 1.96594 1.88648 1.91514 1.93661 1.93604 1.89062 1.89064 1.89358 2.16861 1.87716 2.23524 -0.02048 -3.14101 3.12679 -1.03731 1.00483 1.08677 -2.11012 0.26500 -2.94253 0.19703 -3.01380 3.13382 -0.07701 3.10499 0.02141 0.01085 -3.07272 -0.01668 3.13324 3.07838 -0.05489 -3.06911 0.09473 0.12095 -2.99840 -3.09606 0.05311 -0.00833 3.14084 -0.00120 -3.13934 3.13185 -0.00629 -0.01012 -3.14063 3.12364 -0.00686 0.01484 -3.13791 -3.13021 0.00022 3.13910 -1.05541 1.05075 1.06963 -3.12488 -1.01872 -1.06935 1.01933 3.12548 -0.00004 0.00006 0.00002 -0.00009 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00017 0.00009 -0.00010 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00005 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00009 -0.00009 0.00012 0.00001 -0.00015 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00008 -0.00008 0.00001 0.00003 -0.00004 0.00004 0.00001 -0.00006 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00005 -0.00009 -0.00004 0.00000 0.00003 0.00014 0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00006 0.00003 0.00006 -0.00009 -0.00004 0.00012 -0.00007 -0.00015 -0.00005 0.00010 0.00014 -0.00017 -0.00003 0.00014 0.00029 -0.00004 0.00011 -0.00006 -0.00010 -0.00019 -0.00023 0.00007 0.00004 0.00019 0.00017 0.00037 0.00053 0.00024 0.00040 0.00001 -0.00003 0.00005 0.00001 0.00001 0.00000 0.00004 0.00003 0.00003 0.00003 0.00007 0.00008 -0.00006 -0.00007 -0.00005 -0.00005 -0.00028 -0.00023 -0.00029 -0.00014 -0.00009 -0.00015 -0.00035 -0.00030 -0.00036 -0.00009 0.00012 0.00001 -0.00016 0.00003 0.00004 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00006 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 0.00009 -0.00004 -0.00008 -0.00004 0.00004 0.00000 0.00005 -0.00009 0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00007 0.00001 0.00000 0.00003 0.00002 0.00002 -0.00006 0.00002 0.00000 0.00000 0.00006 0.00001 -0.00007 -0.00003 -0.00014 -0.00028 -0.00026 -0.00024 -0.00051 -0.00062 0.00035 0.00033 0.00011 0.00010 -0.00009 -0.00011 0.00010 0.00022 0.00029 0.00041 -0.00008 0.00002 -0.00027 -0.00017 -0.00017 -0.00029 0.00003 -0.00009 -0.00008 -0.00005 -0.00018 -0.00015 -0.00008 -0.00004 -0.00019 -0.00015 0.00001 0.00002 -0.00002 -0.00001 0.00012 0.00011 0.00008 0.00007 -0.00029 -0.00024 -0.00027 -0.00032 -0.00027 -0.00030 -0.00038 -0.00033 -0.00036 -0.00007 0.00029 0.00010 -0.00026 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00005 -0.00003 0.00004 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 -0.00005 -0.00001 0.00000 0.00001 -0.00006 -0.00009 0.00021 -0.00004 -0.00024 -0.00003 0.00003 0.00000 0.00005 -0.00009 0.00004 0.00002 0.00008 -0.00011 0.00000 0.00004 -0.00004 0.00003 0.00006 -0.00009 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00006 -0.00006 -0.00011 0.00001 0.00004 0.00017 0.00005 0.00005 -0.00006 0.00003 -0.00001 -0.00006 0.00009 0.00008 -0.00016 -0.00007 -0.00002 -0.00035 -0.00041 -0.00030 -0.00041 -0.00048 0.00018 0.00029 0.00025 0.00039 -0.00013 0.00001 0.00004 0.00012 0.00011 0.00018 -0.00002 0.00006 -0.00008 0.00000 0.00020 0.00025 0.00026 0.00031 -0.00006 -0.00008 -0.00013 -0.00014 -0.00007 -0.00004 -0.00015 -0.00012 0.00003 0.00005 0.00005 0.00007 0.00006 0.00005 0.00003 0.00002 -0.00057 -0.00047 -0.00056 -0.00046 -0.00036 -0.00045 -0.00073 -0.00063 -0.00071 2.64594 2.82123 2.67035 2.72517 2.37552 2.35529 2.58812 1.92191 1.91967 2.69468 2.68837 2.81828 2.66486 2.65950 2.06495 2.66367 2.06720 2.67438 2.06877 2.06984 2.88250 2.08812 2.08842 2.08874 2.08536 2.08507 2.01889 2.07134 2.09255 2.06797 2.10400 2.05818 2.12828 2.09574 2.15159 2.02063 2.10962 2.11819 2.05889 2.10607 2.09741 2.06394 2.12181 2.12806 1.94688 2.20803 2.09027 2.09357 2.09934 2.09245 2.08961 2.10107 1.86232 1.88839 1.89240 1.96544 1.96598 1.88665 1.91519 1.93666 1.93598 1.89064 1.89064 1.89352 2.16871 1.87723 2.23508 -0.02056 -3.14104 3.12643 -1.03771 1.00453 1.08636 -2.11060 0.26518 -2.94223 0.19728 -3.01341 3.13369 -0.07700 3.10503 0.02153 0.01096 -3.07254 -0.01669 3.13330 3.07829 -0.05490 -3.06891 0.09498 0.12121 -2.99809 -3.09612 0.05303 -0.00845 3.14069 -0.00127 -3.13938 3.13170 -0.00641 -0.01009 -3.14058 3.12369 -0.00679 0.01490 -3.13787 -3.13018 0.00023 3.13853 -1.05588 1.05019 1.06917 -3.12524 -1.01917 -1.07008 1.01870 3.12477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000014 0.001641 0.000339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.039249e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 9 11 11 12 13 13 13 14 14 14 10 13 7 15 10 15 15 25 26 7 8 10 9 11 16 12 17 12 18 19 14 20 21 22 23 24 1.4002 1.4928 1.413 1.4422 1.2571 1.2463 1.3696 1.017 1.0158 1.426 1.4226 1.4913 1.4102 1.4073 1.0927 1.4096 1.0939 1.4152 1.0948 1.0953 1.5254 1.105 1.1052 1.1053 1.1035 1.1034 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 10 7 15 15 25 7 7 8 2 2 6 6 6 11 7 7 12 1 1 3 8 8 12 9 9 11 1 1 1 14 14 20 13 13 13 22 22 23 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 13 15 25 26 26 8 10 10 6 9 9 11 16 16 12 17 17 3 6 6 12 18 18 11 19 19 14 20 21 20 21 21 22 23 24 23 24 24 4 5 5 115.6768 118.6843 119.8823 118.4879 120.5641 117.9271 121.9398 120.0772 123.2742 115.7788 120.8702 121.3622 117.9607 120.6753 120.1725 118.2531 121.573 121.9272 111.5445 126.5158 119.7642 119.9531 120.2825 119.8899 119.7255 120.3815 106.7062 108.2004 108.4333 112.6109 112.6403 108.0872 109.7292 110.9596 110.9267 108.3243 108.3259 108.4941 124.2523 107.5531 128.0698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 10 10 10 15 15 7 7 25 25 26 26 8 8 10 10 7 7 10 10 7 7 8 8 2 2 6 6 6 6 16 16 7 7 17 17 8 8 18 18 1 1 1 20 20 20 21 21 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 10 10 13 13 13 7 7 15 15 15 15 15 15 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 3 6 14 20 21 6 9 4 5 2 4 2 4 2 9 2 9 11 16 11 16 1 3 1 3 12 17 12 17 12 18 12 18 11 19 11 19 9 19 9 19 22 23 24 22 23 24 22 23 -1.1737 -179.9668 179.1516 -59.4332 57.5722 62.2675 -120.9009 15.1836 -168.5943 11.289 -172.6779 179.5546 -4.4123 177.9026 1.2267 0.6218 -176.054 -0.9554 179.5214 176.378 -3.1452 -175.8468 5.4277 6.9297 -171.7958 -177.391 3.0427 -0.477 179.9567 -0.0686 -179.8709 179.4418 -0.3606 -0.5801 -179.9447 178.9715 -0.3931 0.8504 -179.7893 -179.3479 0.0124 179.8571 -60.4705 60.2034 61.2854 -179.0422 -58.3683 -61.2693 58.4032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 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0.00413 0.00539 0.00028 0.01212 -0.00899 0.02746 0.02637 -0.00415 -0.02863 0.01784 0.01199 0.07175 0.10512 0.01180 -0.00091 -0.01880 -0.04830 0.05322 0.05133 -0.00162 0.02519 0.01604 0.00178 0.00533 -0.02671 -0.00683 0.00610 0.00581 -0.00729 0.00032 0.00624 0.00331 0.02143 0.01792 -0.00689 0.01088 0.02368 -0.06279 -0.00469 0.01573 -1.12401 -0.07041 -0.07797 0.22225 -0.29886 -0.68740 -1.12249 -0.53212 0.71913 -0.45362 -0.35871 -0.02015 -0.13830 0.06909 -0.17123 -0.05910 -0.23401 -0.05186 0.19051 -0.14001 0.48504 -0.26344 -0.51224 0.24381 0.01057 -0.24370 0.10064 -0.28805 0.31575 -0.23917 -0.25923 -0.01443 0.13897 -0.05476 0.02610 0.02211 -0.02645 -0.18124 0.13280 0.11117 -0.16131 -0.05215 -0.13431 0.37642 0.48806 -0.38020 0.16390 0.01804 0.14612 -0.04421 -0.13100 -0.09139 0.17260 -0.13701 -0.48729 0.22077 0.15569 0.40066 0.01885 -0.00724 -0.04597 -0.25342 0.35117 0.06831 0.88369 0.55991 -1.77945 0.25498 -0.49949 0.14897 -0.00698 0.50759 0.92665 0.33424 -0.05919 1.10823 0.26119 -0.45979 -0.09634 -0.19488 0.30521 -0.13896 0.01442 0.59590 0.00980 -0.22022 0.02541 0.00604 -0.01416 -0.06329 0.04638 -0.09502 1.00272 0.11028 -0.31974 0.22872 0.14474 0.02987 -0.03106 -0.01011 0.00434 -0.00302 -0.01806 0.00399 0.00167 0.00003 0.00691 0.00452 -0.01349 -0.00768 -0.02751 0.00049 0.00030 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13230 0.85935 0.94637 0.87922 1.01546 1.21671 1.22694 0.15340 0.40594 0.41155 1.13221 0.85944 0.93981 0.88754 1.30986 1.01689 1.15658 0.45968 0.17510 0.34339 1.13250 0.85917 0.97386 0.85673 1.29498 1.05730 1.03754 0.43528 0.26622 0.31456 1.13247 0.85922 0.97357 0.83542 1.07404 1.26996 1.06042 0.38834 0.41609 0.22791 1.15905 0.83140 0.82227 0.71090 1.19860 0.96189 1.00291 0.53154 0.18810 0.20828 1.17422 0.81378 0.75707 0.41309 0.91220 0.92656 0.82596 -0.06548 -0.10077 0.20068 1.17432 0.81382 0.77252 0.29061 0.96343 0.78701 0.82792 -0.03937 -0.02911 0.16363 1.17436 0.81395 0.75569 0.55043 0.96262 0.91316 0.75155 0.15043 0.04314 0.20973 1.17434 0.81402 0.75521 0.52052 0.94210 0.91851 0.78002 0.17246 0.04698 0.22468 1.17449 0.81380 0.80236 0.21006 0.85614 0.85402 0.78859 0.09115 0.12359 0.12871 1.17437 0.81412 0.75499 0.51924 0.92037 0.93817 0.77129 -0.04526 0.15492 0.23497 1.17440 0.81411 0.75947 0.50774 0.94177 0.92060 0.75726 0.05943 0.04646 0.22225 1.17432 0.81426 0.74979 0.56964 0.76446 0.89003 0.96646 0.02172 0.12380 0.14600 1.17418 0.81434 0.72698 0.67206 0.89690 0.92466 0.91610 0.16051 0.20417 0.19287 1.17450 0.81440 0.80128 0.11885 0.79362 0.84741 0.84139 0.14267 0.10251 0.10858 0.51556 0.21909 0.51543 0.23281 0.51971 0.24272 0.51942 0.24272 0.51744 0.25699 0.51797 0.25803 0.51190 0.27328 0.51291 0.26212 0.51223 0.25384 0.48975 0.17168 0.48851 0.16964 0.1290 -0.1703 -0.4301 0.4803 -68.9914 -66.2192 -96.2693 3.4908 3.7115 1.0722 8.1686 10.9408 -19.1093 3.4908 3.7115 1.0722 3.2115 -42.9725 -11.6357 -48.2428 -9.8833 -4.3159 -0.2717 2.3760 5.7702 -12.2336 -2274.4966 -1158.4355 -342.7285 -53.6569 -16.0000 138.9467 13.1202 1.5089 1.9929 -583.6528 -492.0645 -322.0403 4.5139 -3.1135 11.9262 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 0 198.11129999999991 AuxInfo=1/0/N:14,13,11,12,8,9,6,7,10,15,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s3s6;s8;s9s11;s1;s13;s2s4s5;s8;s9;s11;s12;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.368474 0.000000 2.324334 2.826698 0.000000 4.365482 2.378416 3.079393 0.000000 5.414805 2.268742 3.284727 2.352489 0.000000 2.391312 2.498229 2.456720 3.246456 4.308097 0.000000 3.731149 1.413039 3.002240 2.845435 3.582455 1.425990 0.000000 2.723758 3.763819 3.703340 4.397595 5.695817 1.422644 2.440822 0.000000 4.854963 2.391350 4.404949 3.807616 4.572718 2.466922 1.410199 2.816356 0.000000 1.400208 2.991427 1.257077 3.284415 4.107973 1.491349 2.551015 2.524806 3.841632 0.000000 4.130107 4.233486 4.910719 5.073669 6.367746 2.467493 2.823621 1.407336 2.444971 3.824874 0.000000 5.016914 3.697581 5.192789 4.831574 5.895838 2.850340 2.444099 2.441500 1.409555 4.340059 1.415221 0.000000 1.492779 5.346198 2.726186 5.100941 5.895008 3.768162 4.990826 4.214200 6.224523 2.449555 5.619322 6.489702 0.000000 2.421626 6.703953 4.218581 6.384767 7.385404 4.800458 6.152383 4.840814 7.250075 3.722259 6.173399 7.262559 1.525369 0.000000 4.504920 1.442235 2.742206 1.246350 1.369570 3.155447 2.456231 4.483384 3.500611 3.199260 5.132424 4.734292 5.237576 6.646249 0.000000 2.311629 4.650913 3.955927 5.038716 6.405738 2.162343 3.424292 1.092727 3.908980 2.702756 2.178020 3.437513 3.710284 4.037017 5.225263 0.000000 5.828429 2.561912 5.065465 4.080885 4.517714 3.443747 2.155408 3.909903 1.093916 4.704242 3.447283 2.190470 7.137560 8.243423 3.640055 5.002381 0.000000 4.746715 5.328035 5.851403 6.069615 7.454592 3.455348 3.918353 2.171997 3.438733 4.695406 1.094751 2.182626 6.197473 6.515184 6.203924 2.511436 4.358716 0.000000 6.081353 4.562516 6.270188 5.706919 6.727534 3.945636 3.434171 3.436763 2.172011 5.435168 2.184150 1.095313 7.562025 8.277556 5.611643 4.348585 2.525498 2.521224 0.000000 2.116568 5.319636 2.682655 4.640215 5.496193 4.082272 5.154453 4.720305 6.454131 2.706153 6.110839 6.862053 1.105006 2.200880 4.913530 4.346603 7.291846 6.764260 7.944552 0.000000 2.119696 5.368192 2.645595 5.470054 5.820462 4.077724 5.175542 4.667761 6.448737 2.696308 6.048282 6.819643 1.105171 2.201369 5.363285 4.269993 7.301467 6.681075 7.894190 1.789058 0.000000 3.394070 7.509705 4.855506 7.092006 7.947924 5.784248 7.088852 5.922349 8.248995 4.582269 7.268211 8.330102 2.164901 1.105320 7.342809 5.139780 9.212671 7.619259 9.357379 2.549735 2.550153 0.000000 2.678186 6.963010 4.635539 6.969582 7.896117 4.895754 6.283467 4.724974 7.271173 4.000012 5.973834 7.142548 2.179166 1.103524 7.123779 3.828955 8.298779 6.201827 8.110003 3.115025 2.549992 1.790660 0.000000 2.675398 6.924829 4.655974 6.337665 7.658974 4.899109 6.265517 4.776860 7.275512 4.006054 6.037213 7.182880 2.178632 1.103366 6.790384 3.914475 8.289773 6.291647 8.158923 2.548671 3.114991 1.790549 1.790988 0.000000 5.699577 2.373194 3.474912 3.232904 1.017027 4.545637 3.759126 5.935571 4.695207 4.358609 6.571847 6.045944 6.165973 7.678608 2.073161 6.667504 4.573361 7.664619 6.850048 5.896463 5.921786 8.228732 8.090264 8.070723 0.000000 5.900876 3.222295 3.789770 2.625100 1.015839 5.065002 4.459575 6.444162 5.465733 4.699735 7.178850 6.760176 6.200844 7.676337 2.057872 7.080974 5.409643 8.250626 7.594372 5.636961 6.161048 8.140303 8.299299 7.916572 1.765495 0.000000 0.7130393 0.4926567 0.3138554 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5784 LenP2D= 19370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.84D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -742.046793952904 -741.909755856292 0.137038096612 -742.286637387399 -0.376881531106 -742.334936734729 -0.048299347330 -742.391560328548 -0.056623593820 -742.404850591029 -0.013290262480 -742.405927665271 -0.001077074242 -742.406049387586 -0.000121722315 -742.406067647682 -0.000018260096 -742.406029003815 0.000038643867 -742.406028744939 0.000000258876 -742.406029204314 -0.000000459375 -742.406029219331 -0.000000015017 -742.406029233915 -0.000000014584 -742.406029234778 -0.000000000863 -742.406029234811 -0.000000000033 -742.406029234822 -0.000000000012 -742.406029234820 0.000000000003 -742.406029235 18 7.399345105155e+02 -3.726406995573e+03 1.249666977863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383415. IVT= 109762 IEndB= 109762 NGot= 2818572288 MDV= 2707777646 LenX= 2707777646 LenY= 2707747621 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.07635695e-02 -6.69844077e-02 -1.69228131e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001609073 0.020075723 0.014044061 -0.012912233 -0.033960817 -0.014645261 0.007354228 -0.025259237 -0.016353682 0.006060323 0.014817274 0.034778439 -0.003460736 -0.002397660 -0.014633953 0.008690515 0.003557683 0.003271702 -0.004085489 0.030745060 0.001202018 0.001338504 0.016592149 0.003260412 -0.010479950 -0.000820809 -0.001028640 -0.007316663 0.000970256 -0.001226031 0.003872258 0.010645066 0.001779013 -0.007934242 0.005301325 0.001035438 0.023769881 -0.013658881 -0.002243513 -0.003146275 0.007633459 0.005244865 -0.005244569 -0.030208268 -0.010463047 0.005712123 -0.004066146 0.000147023 -0.004039031 -0.004816525 -0.000371909 0.001345517 0.005854784 0.001420142 -0.005273845 0.003376660 0.001136521 -0.002642923 -0.007316048 -0.002235315 -0.000298985 -0.003728000 -0.007726416 0.004976969 -0.004057220 -0.001338164 0.002989223 0.005539109 -0.002466264 -0.000605836 -0.001455179 0.006222511 0.001428319 0.002409802 -0.004658725 0.001511989 0.004226440 0.005848776 0.034778439 0.010716679 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -742.423960161047 -742.423982621646 -0.000022460599 -742.423981706891 0.000000914755 -742.423982869495 -0.000001162604 -742.423982879612 -0.000000010118 -742.423982897669 -0.000000018057 -742.423982898198 -0.000000000529 -742.423982898228 -0.000000000030 -742.423982898231 -0.000000000003 -742.423982898 9 7.389763216835e+02 -3.701515943681e+03 1.237966595932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383415. IVT= 109762 IEndB= 109762 NGot= 2818572288 MDV= 2707777646 LenX= 2707777646 LenY= 2707747621 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.803122 -18.801325 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2.984125 5.055799 5.184799 5.411763 5.396652 57.408926 57.395782 57.405903 57.405265 57.404065 57.401350 57.383165 57.396434 57.395640 57.382004 80.073705 105.848886 105.843722 105.843573 105.840401 7.389763216835D+02 PT1949.400S 2017-07-21T10:13:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C H H H H H H H H H H H -0.247226 -0.280500 -0.228135 -0.237443 -0.614934 0.142671 0.275214 -0.325063 -0.348832 0.157094 -0.237171 -0.203478 -0.220477 -0.682776 0.254797 0.265349 0.251758 0.237567 0.237865 0.225571 0.224009 0.214813 0.224976 0.233933 0.338572 0.341846 0.00000 -10.05076 -10.02846 -9.98103 -9.95509 -9.93428 -9.92283 -9.91883 -9.91687 -9.91582 -9.89555 -1.01061 -1.00176 -0.93584 -0.92460 -0.84125 -0.78929 -0.71731 -0.69004 -0.68842 -0.61073 -0.58629 -0.56811 -0.53699 -0.51759 -0.50110 -0.47803 -0.46147 -0.43450 -0.43064 -0.42697 -0.40658 -0.39807 -0.38974 -0.37924 -0.37466 -0.35676 -0.35282 -0.35007 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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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13240 0.85928 0.94934 0.90406 0.98225 1.18408 1.24892 0.17281 0.39987 0.45979 1.13231 0.85938 0.94186 0.90209 1.28321 0.98296 1.17711 0.46330 0.18886 0.39679 1.13252 0.85915 0.97325 0.86774 1.30430 1.04873 1.02526 0.44784 0.22608 0.37277 1.13252 0.85917 0.97571 0.84778 1.07370 1.27599 1.03499 0.38367 0.42945 0.22924 1.15906 0.83138 0.82453 0.71127 1.19684 0.96347 0.99931 0.52445 0.18094 0.20657 1.17430 0.81386 0.75015 0.46932 0.88881 0.90849 0.82450 -0.07134 -0.09793 0.21824 1.17445 0.81386 0.77284 0.33693 0.93955 0.77678 0.80673 -0.04107 -0.03926 0.16961 1.17441 0.81398 0.75577 0.57292 0.96188 0.90029 0.74130 0.14926 0.03090 0.21994 1.17437 0.81407 0.75426 0.54150 0.93438 0.91175 0.77801 0.17461 0.03315 0.23979 1.17459 0.81381 0.80276 0.23103 0.83639 0.86831 0.74672 0.06684 0.08344 0.15895 1.17439 0.81415 0.75348 0.53149 0.90732 0.93531 0.76992 -0.03579 0.14606 0.23931 1.17444 0.81414 0.75971 0.52200 0.92926 0.92089 0.74605 0.05085 0.05842 0.22453 1.17444 0.81422 0.75083 0.59743 0.74804 0.85097 0.97477 0.02509 0.09809 0.18494 1.17422 0.81436 0.72600 0.68284 0.88110 0.90897 0.93018 0.14812 0.18684 0.22263 1.17459 0.81431 0.80407 0.13319 0.77628 0.82235 0.84249 0.13394 0.12881 0.08839 0.51127 0.21315 0.51090 0.23351 0.51509 0.25131 0.51500 0.25030 0.51259 0.25487 0.51289 0.25979 0.50734 0.28050 0.50891 0.26341 0.50867 0.25912 0.48653 0.16990 0.48855 0.17147 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 O O O O N C C C C C C C C C C H H H H H H H H H H H -0.292791 -0.327876 -0.257641 -0.242224 -0.597828 0.121608 0.289584 -0.320641 -0.355876 0.217148 -0.235655 -0.200287 -0.218804 -0.675245 0.281597 0.275572 0.255591 0.233599 0.234700 0.232539 0.227319 0.212159 0.227684 0.232213 0.343575 0.339979 0.00000 3.14009742e-01 1.32196370e-01 -6.76132203e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7981 0.3360 -1.7186 1.9244 -70.6327 -68.5643 -92.9334 0.1444 4.7362 5.4486 6.7441 8.8126 -15.5566 0.1444 4.7362 5.4486 20.9428 -28.1216 -38.7249 -40.9023 -0.9994 -12.1449 4.6089 1.0207 -13.5232 -11.3501 -2349.2631 -1301.3573 -250.0913 -76.9962 -37.1326 111.0127 37.9376 -38.1145 13.5779 -646.6227 -482.0535 -339.9941 4.4806 8.1116 14.5988 0 -742.4239829 8.32E-9 2.668E-5 5.0140438,6.5519158,-11.5659596,0.1073489,3.5212598,4.050872 C01 [X(C10H11N1O4)] 0.3140097 0.1321964 -0.6761322 @ -0.000081689 0.000016951 -0.000007794 0.000004320 -0.000089857 0.000048342 -0.000009317 -0.000010788 -0.000006922 0.000017239 -0.000015947 0.000030609 0.000003717 0.000035836 0.000006650 -0.000027645 0.000009870 0.000001347 0.000019219 0.000042252 0.000015201 -0.000000999 -0.000030235 0.000001567 0.000007388 -0.000015859 -0.000001788 0.000063419 0.000020310 0.000015347 -0.000002505 0.000012952 0.000002980 -0.000002682 0.000002922 0.000002856 0.000051998 -0.000058317 -0.000004309 0.000003182 -0.000007505 -0.000012434 -0.000038301 0.000087092 -0.000093114 -0.000003247 0.000008601 -0.000000247 -0.000001753 0.000004262 -0.000002701 0.000001183 -0.000003144 0.000008975 -0.000000881 -0.000001550 0.000002491 0.000003031 0.000006918 -0.000000645 -0.000006175 0.000015556 0.000002770 -0.000001040 -0.000000441 0.000004725 0.000001590 0.000002199 0.000003459 -0.000004909 0.000003453 0.000000630 0.000002763 -0.000024751 -0.000006122 0.000002092 -0.000010781 -0.000011875 198.11129999999991 AuxInfo=1/0/N:14,13,11,12,8,9,6,7,10,15,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s3s6;s8;s9s11;s1;s13;s2s4s5;s8;s9;s11;s12;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000145917 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:14,13,11,12,8,9,6,7,10,15,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s3s6;s8;s9s11;s1;s13;s2s4s5;s8;s9;s11;s12;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9444.inp" -scrdir="/scratch/" chk=000145917-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145917 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000111 0.000030 0.040220 0.012764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.249091e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 982.1490673131 172 404 172 55 55 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 26 26 26 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 0 198.11129999999991 AuxInfo=1/0/N:14,13,11,12,8,9,6,7,10,15,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s3s6;s8;s9s11;s1;s13;s2s4s5;s8;s9;s11;s12;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.368474 0.000000 2.324334 2.826699 0.000000 4.365482 2.378416 3.079392 0.000000 5.414805 2.268741 3.284727 2.352489 0.000000 2.391313 2.498230 2.456721 3.246456 4.308097 0.000000 3.731149 1.413040 3.002239 2.845436 3.582455 1.425989 0.000000 2.723758 3.763819 3.703340 4.397595 5.695817 1.422643 2.440822 0.000000 4.854962 2.391351 4.404949 3.807616 4.572718 2.466921 1.410200 2.816355 0.000000 1.400207 2.991428 1.257078 3.284415 4.107974 1.491349 2.551015 2.524806 3.841632 0.000000 4.130107 4.233486 4.910719 5.073669 6.367745 2.467493 2.823621 1.407336 2.444971 3.824874 0.000000 5.016913 3.697581 5.192788 4.831574 5.895837 2.850339 2.444098 2.441499 1.409554 4.340059 1.415221 0.000000 1.492779 5.346199 2.726186 5.100942 5.895008 3.768162 4.990827 4.214201 6.224523 2.449555 5.619323 6.489702 0.000000 2.421626 6.703953 4.218581 6.384766 7.385404 4.800458 6.152382 4.840815 7.250075 3.722258 6.173399 7.262558 1.525369 0.000000 4.504920 1.442234 2.742205 1.246350 1.369570 3.155447 2.456230 4.483384 3.500611 3.199259 5.132424 4.734292 5.237576 6.646248 0.000000 2.311629 4.650913 3.955927 5.038716 6.405738 2.162343 3.424291 1.092727 3.908980 2.702755 2.178019 3.437512 3.710285 4.037017 5.225262 0.000000 5.828429 2.561912 5.065465 4.080886 4.517714 3.443747 2.155409 3.909903 1.093917 4.704243 3.447283 2.190470 7.137561 8.243423 3.640055 5.002381 0.000000 4.746715 5.328036 5.851404 6.069616 7.454592 3.455348 3.918354 2.171997 3.438734 4.695406 1.094751 2.182626 6.197474 6.515185 6.203923 2.511437 4.358716 0.000000 6.081354 4.562517 6.270188 5.706920 6.727534 3.945636 3.434171 3.436763 2.172011 5.435168 2.184151 1.095314 7.562026 8.277557 5.611643 4.348585 2.525498 2.521224 0.000000 2.116567 5.319636 2.682654 4.640215 5.496193 4.082272 5.154452 4.720305 6.454130 2.706152 6.110838 6.862052 1.105005 2.200879 4.913529 4.346603 7.291846 6.764260 7.944552 0.000000 2.119695 5.368192 2.645595 5.470053 5.820461 4.077724 5.175542 4.667761 6.448737 2.696308 6.048282 6.819643 1.105170 2.201369 5.363284 4.269993 7.301467 6.681075 7.894191 1.789058 0.000000 3.394070 7.509705 4.855506 7.092006 7.947924 5.784248 7.088852 5.922350 8.248995 4.582269 7.268211 8.330102 2.164901 1.105320 7.342809 5.139781 9.212671 7.619259 9.357380 2.549735 2.550154 0.000000 2.678186 6.963011 4.635539 6.969582 7.896117 4.895754 6.283466 4.724974 7.271173 4.000012 5.973833 7.142548 2.179166 1.103525 7.123778 3.828955 8.298779 6.201828 8.110004 3.115025 2.549992 1.790660 0.000000 2.675398 6.924829 4.655973 6.337665 7.658974 4.899109 6.265516 4.776861 7.275512 4.006053 6.037213 7.182880 2.178632 1.103365 6.790384 3.914475 8.289773 6.291647 8.158923 2.548671 3.114991 1.790549 1.790988 0.000000 5.699577 2.373194 3.474912 3.232904 1.017026 4.545637 3.759127 5.935571 4.695208 4.358610 6.571847 6.045944 6.165973 7.678608 2.073161 6.667504 4.573362 7.664620 6.850048 5.896463 5.921786 8.228732 8.090264 8.070723 0.000000 5.900876 3.222295 3.789770 2.625100 1.015839 5.065002 4.459575 6.444161 5.465733 4.699735 7.178850 6.760175 6.200844 7.676336 2.057873 7.080974 5.409643 8.250626 7.594372 5.636961 6.161047 8.140303 8.299299 7.916572 1.765494 0.000000 C10H11NO4 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 0 198.11129999999991 AuxInfo=1/0/N:14,13,11,12,8,9,6,7,10,15,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s3s6;s8;s9s11;s1;s13;s2s4s5;s8;s9;s11;s12;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7130393 0.4926567 0.3138554 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= 6328 NPrTT= 32733 LenC2= 5784 LenP2D= 19370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.84D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -742.078984413215 -741.896338368694 0.182646044521 -742.286179490841 -0.389841122147 -742.340140304436 -0.053960813595 -742.415007862997 -0.074867558561 -742.422526216807 -0.007518353810 -742.423721315011 -0.001195098204 -742.423910320168 -0.000189005157 -742.423933074376 -0.000022754208 -742.423935349514 -0.000002275138 -742.423979748307 -0.000044398793 -742.423979917755 -0.000000169448 -742.423979950569 -0.000000032814 -742.423980009771 -0.000000059201 -742.423980022628 -0.000000012858 -742.423980023396 -0.000000000768 -742.423980023438 -0.000000000042 -742.423980023437 0.000000000001 -742.423980023 18 7.389763978500e+02 -3.701516191252e+03 1.237966746066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281453. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.94D-15 1.23D-09 XBig12= 3.10D+02 7.48D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.94D-15 1.23D-09 XBig12= 1.28D+02 2.91D+00. 78 vectors produced by pass 2 Test12= 7.94D-15 1.23D-09 XBig12= 4.65D-01 1.33D-01. 78 vectors produced by pass 3 Test12= 7.94D-15 1.23D-09 XBig12= 2.68D-04 2.03D-03. 59 vectors produced by pass 4 Test12= 7.94D-15 1.23D-09 XBig12= 8.57D-08 2.38D-05. 8 vectors produced by pass 5 Test12= 7.94D-15 1.23D-09 XBig12= 4.82D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 7.94D-15 1.23D-09 XBig12= 1.07D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.081 -6.555 160.206 6.613 9.104 76.461 258.273 -2.768 305.074 24.772 34.757 141.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1120.600S 2017-07-21T10:20:51.000+02:00 -18.80313 -18.80132 -18.75610 -18.74525 -14.02553 -10.05075 -10.02846 -9.98103 -9.95509 -9.93428 -9.92283 -9.91883 -9.91687 -9.91582 -9.89555 -1.01061 -1.00175 -0.93583 -0.92460 -0.84125 -0.78929 -0.71731 -0.69004 -0.68842 -0.61073 -0.58629 -0.56811 -0.53699 -0.51759 -0.50110 -0.47803 -0.46147 -0.43450 -0.43064 -0.42697 -0.40658 -0.39807 -0.38974 -0.37924 -0.37466 -0.35676 -0.35282 -0.35007 -0.33737 -0.32880 -0.31971 -0.31350 -0.29833 -0.26871 -0.25310 -0.24060 -0.23567 -0.23210 -0.22431 -0.21835 -0.08645 -0.04657 -0.00411 0.00399 0.04818 0.05701 0.08358 0.08957 0.09906 0.10728 0.11263 0.12812 0.13126 0.13481 0.14907 0.16031 0.16367 0.16977 0.18022 0.18995 0.19716 0.20119 0.21080 0.22511 0.24089 0.25208 0.25713 0.26693 0.27117 0.27213 0.27310 0.27850 0.28973 0.30123 0.30989 0.32549 0.33663 0.33935 0.34824 0.36230 0.36756 0.37176 0.38197 0.39575 0.40061 0.41658 0.41784 0.42580 0.44294 0.45041 0.45604 0.47411 0.48687 0.50271 0.50674 0.52009 0.53048 0.54350 0.58338 0.60102 0.60940 0.63111 0.64520 0.68294 0.69169 0.70412 0.74563 0.76358 0.79390 0.80728 0.81229 0.83205 0.85761 0.86947 0.88546 0.89038 0.90318 0.91945 0.93056 0.94748 0.96657 0.97922 1.01637 1.02477 1.04306 1.06679 1.08215 1.09071 1.12070 1.12581 1.14570 1.16826 1.21855 1.23490 1.26740 1.32937 1.41247 1.47163 1.67786 1.68715 1.76307 1.79963 22.26774 22.37862 22.49347 22.49930 22.56079 22.57383 22.61959 22.66243 22.67255 22.76595 31.44462 41.51412 41.53831 41.55508 41.58425 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 O O O O N C C C C C C C C C C H H H H H H H H H H H -0.292789 -0.327889 -0.257638 -0.242254 -0.597812 0.121634 0.289553 -0.320678 -0.355861 0.217169 -0.235639 -0.200300 -0.218816 -0.675188 0.281608 0.275563 0.255605 0.233585 0.234706 0.232543 0.227333 0.212141 0.227673 0.232200 0.343575 0.339979 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N C C C C C C C C C C -0.292789 -0.327889 -0.257638 -0.242254 0.085742 0.121634 0.289553 -0.045115 -0.100256 0.217169 -0.002054 0.034406 0.241060 -0.003175 0.281608 0.00000 2.85929152e-01 1.08785458e-01 -6.92535683e-01 1.52081205e+02 -6.55513494e+00 1.60205833e+02 6.61252271e+00 9.10444011e+00 7.64605903e+01 -10.5034 -1.2169 -0.0005 0.0002 0.0004 3.5951 26.2960 57.9757 71.7528 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9983 57.9474 71.7524 83.5356 89.0358 105.0022 121.2592 160.7305 242.6427 246.2940 271.2351 285.8558 330.7203 378.7092 413.9456 439.0923 482.1456 498.7473 513.6257 522.4628 550.2786 630.9667 651.8131 676.4514 685.9474 725.1435 774.5812 783.1565 797.7201 800.1350 842.4562 886.5479 901.4139 969.9813 996.4127 1017.4379 1038.1925 1044.3885 1069.8341 1112.0551 1121.3533 1137.2185 1171.4485 1192.8055 1231.3981 1249.6221 1267.6071 1296.5022 1358.3131 1384.7183 1400.2595 1431.6498 1464.1051 1472.6644 1474.3122 1487.2617 1575.1993 1594.9047 1605.7385 1622.4467 1733.2285 2995.3894 3009.5177 3067.8747 3092.0294 3107.0066 3138.4148 3156.6834 3173.5461 3185.3620 3559.7313 3714.8798 5.3534 3.2526 4.0350 5.3100 3.0159 4.7516 4.5434 3.6262 5.0342 1.5014 3.4906 5.0998 5.3139 3.8724 6.4828 3.6306 4.2917 1.1003 2.8241 1.4509 4.5072 5.9624 6.7930 5.2818 6.8444 4.5850 4.3432 1.4639 4.7859 1.1458 4.1865 1.4945 6.6362 1.3771 1.3399 2.6861 2.4165 4.1818 2.0844 2.2300 1.8471 1.4678 1.0753 3.3369 3.5784 1.1321 1.4981 3.1245 1.4134 10.3596 1.2698 2.3012 1.0403 2.3840 1.1071 1.0753 6.1364 1.2202 7.9351 8.3589 9.5146 1.0358 1.0581 1.1065 1.0985 1.1026 1.0865 1.0919 1.0962 1.0970 1.0448 1.1053 0.0021 0.0064 0.0122 0.0218 0.0141 0.0309 0.0394 0.0552 0.1746 0.0537 0.1513 0.2455 0.3424 0.3272 0.6545 0.4124 0.5878 0.1613 0.4390 0.2333 0.8041 1.3986 1.7004 1.4240 1.8974 1.4205 1.5353 0.5290 1.7944 0.4322 1.7506 0.6921 3.1770 0.7634 0.7838 1.6383 1.5346 2.6874 1.4056 1.6248 1.3684 1.1184 0.8694 2.7973 3.1969 1.0416 1.4183 3.0944 1.5365 11.7035 1.4669 2.7789 1.3139 3.0462 1.4178 1.4014 8.9708 1.8287 12.0545 12.9640 16.8404 5.4755 5.6466 6.1361 6.1878 6.2712 6.3050 6.4106 6.5048 6.5578 7.8003 8.9875 2.2520 0.8702 11.8817 3.4662 4.5194 5.7737 3.3669 0.4487 1.4234 0.2075 1.5039 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