Gaussian 09 GINC-KIMIK2033 CBGUSER 000199028 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1106999999999 0 1 AuxInfo=1/0/N:11,13,10,7,9,12,8,14,16,15,6,1,4,5,2,3/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,14.1,16.1/rA:27OOO1OO1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s9;s10;s11;s1s12s13;s2s3s8;s4s5s12;s7;s7;s8;s10;s11;s13;s6;s6;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28944.inp" -scrdir="/scratch/" chk=000199028.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000199028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 25 15 26 15 16 27 16 8 23 24 8 9 17 18 15 19 10 11 12 20 13 21 14 16 14 22 1.3639 0.993 1.3688 0.997 1.2071 1.3844 0.9944 1.2061 1.4801 1.0148 1.0178 1.5471 1.5011 1.1127 1.109 1.5303 1.1269 1.3994 1.4076 1.4037 1.0971 1.3908 1.0916 1.4098 1.4763 1.4078 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 16 8 8 23 8 8 8 9 9 17 6 6 6 7 7 15 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 2 2 3 4 4 5 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 26 27 23 24 24 9 17 18 17 18 18 7 15 19 15 19 19 10 11 11 12 20 20 13 21 21 14 16 16 14 22 22 12 13 13 3 8 8 5 12 12 112.5514 112.9637 112.2359 111.2704 111.8082 108.2571 111.4992 109.9529 109.4178 110.3968 110.4517 104.9177 114.8234 105.9719 108.3404 108.6878 109.9116 108.9161 120.1502 120.2652 119.5831 120.8652 120.3911 118.7425 120.7646 119.8079 119.427 118.4711 119.6292 121.8978 119.0322 120.5462 120.4211 116.7191 122.0031 121.2653 121.0181 109.5765 129.3853 119.1248 109.4403 131.3962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 27 27 23 23 23 24 24 24 9 9 9 17 17 17 18 18 18 8 8 17 17 18 18 6 6 7 7 19 19 7 7 11 11 7 7 10 10 9 9 20 20 9 9 21 21 10 10 16 16 10 10 14 14 11 11 22 22 1 1 2 2 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 15 15 16 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 12 13 3 8 5 12 7 15 19 7 15 19 6 15 19 6 15 19 6 15 19 10 11 10 11 10 11 2 3 2 3 2 3 12 20 12 20 13 21 13 21 14 16 14 16 14 22 14 22 1 13 1 13 4 5 4 5 1 12 1 12 -178.2887 2.9818 0.7526 179.2705 -0.7224 -178.7134 66.5219 -173.5048 -56.7531 -54.6673 65.306 -177.9423 -172.8873 68.655 -50.4561 64.3266 -54.131 -173.2421 -50.4045 -168.8621 72.0267 -89.3566 90.1977 33.175 -147.2708 148.7564 -31.6893 116.0164 -65.6271 -120.0803 58.2763 -0.347 178.0095 -179.8642 0.5431 0.5785 -179.0142 -179.2961 0.4599 0.2607 -179.9833 -1.483 178.0263 178.1163 -2.3744 -0.154 179.599 -179.911 -0.1579 -177.1421 1.5975 3.3603 -177.9001 43.5545 -134.1058 -136.9536 45.3862 177.8804 -0.792 -1.873 179.4546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 140 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6388 LenP2D= 21583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.37D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00136 0.00343 0.00388 0.00694 0.01222 0.01539 0.01705 0.01873 0.01935 0.02028 0.02051 0.02063 0.02088 0.02104 0.02121 0.02127 0.02200 0.03852 0.04327 0.04561 0.05185 0.05372 0.06202 0.06412 0.09456 0.13091 0.14978 0.15815 0.15969 0.16002 0.16010 0.16050 0.16237 0.16411 0.17096 0.18066 0.21653 0.22083 0.22636 0.23474 0.24657 0.24930 0.24980 0.25078 0.25545 0.26548 0.28307 0.29470 0.31116 0.31516 0.32283 0.32715 0.32786 0.33104 0.34144 0.34642 0.35276 0.38136 0.41352 0.41833 0.44281 0.44929 0.45154 0.45382 0.45758 0.47107 0.48169 0.48624 0.48915 0.49434 0.51564 0.55612 0.89280 1.01855 RFO step: Lambda=-7.94060457D-08. 1 2 3 0.00150486 0.00000127 0.00000000 0.00000104 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.63535 1.87353 2.62914 1.88348 2.36614 2.68091 1.87906 2.36556 2.76938 1.93141 1.93588 2.99569 2.86749 2.09003 2.09306 2.88279 2.08641 2.66498 2.68360 2.68807 2.06772 2.65540 2.07290 2.69892 2.80743 2.68105 2.07502 1.92566 1.91381 1.87822 2.01144 1.98891 1.99394 2.00108 1.87415 1.84402 1.93799 1.92565 1.87446 1.98793 1.87273 1.92100 1.89679 1.89147 1.89173 2.11752 2.10875 2.05652 2.13991 2.09538 2.04789 2.11246 2.09020 2.08051 2.06462 2.09204 2.12652 2.10545 2.09389 2.08384 2.08393 2.11187 2.08739 2.14391 1.96097 2.17783 2.09912 1.94098 2.24308 3.13753 -0.00682 -0.03948 3.07027 0.00631 -3.13622 1.00644 3.10650 -1.12167 -1.34864 0.75143 2.80644 -3.08739 1.10930 -0.94305 1.03354 -1.05295 -3.10530 -0.96312 -3.04961 1.18122 -1.72491 1.38597 0.40296 -2.76935 2.47918 -0.69312 2.42935 -0.74482 -1.69682 1.41220 0.35537 -2.81880 3.10859 -0.03558 -0.00318 3.13584 -3.10739 0.03972 0.00453 -3.13154 -0.00140 3.13637 -3.14049 -0.00272 -0.00129 -3.13927 3.13481 -0.00317 -3.13961 0.00471 0.00588 -3.13298 0.02300 -3.11963 -3.12256 0.01801 3.14092 -0.00344 -0.00426 3.13456 0.00004 -0.00001 0.00013 0.00000 -0.00002 0.00005 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00006 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00014 0.00006 0.00002 -0.00030 -0.00009 -0.00010 0.00020 0.00001 -0.00001 -0.00001 0.00006 0.00003 -0.00001 0.00007 -0.00001 -0.00001 -0.00005 0.00000 -0.00004 0.00007 0.00004 0.00003 0.00008 -0.00004 -0.00011 0.00042 0.00035 0.00039 0.00030 -0.00007 -0.00023 0.00003 -0.00010 0.00004 -0.00005 0.00011 0.00016 -0.00008 -0.00006 -0.00009 0.00007 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00006 0.00004 0.00008 0.00000 -0.00008 0.00003 0.00008 -0.00011 0.00005 0.00002 -0.00008 0.00007 -0.00010 0.00004 -0.00003 0.00008 -0.00005 -0.00063 -0.00067 -0.00035 -0.00011 0.00031 0.00027 0.00080 0.00074 0.00079 -0.00066 -0.00071 -0.00067 0.00015 0.00010 0.00028 -0.00004 -0.00010 0.00008 0.00005 0.00000 0.00017 -0.00130 -0.00107 -0.00114 -0.00091 -0.00113 -0.00091 0.00064 0.00090 0.00060 0.00085 0.00044 0.00069 0.00026 0.00029 0.00005 0.00007 -0.00021 -0.00027 0.00001 -0.00005 -0.00006 -0.00003 -0.00009 -0.00006 -0.00004 -0.00011 0.00002 -0.00005 -0.00001 0.00003 -0.00004 -0.00001 0.00109 0.00105 0.00113 0.00108 0.00006 0.00003 0.00013 0.00010 0.00003 -0.00002 0.00018 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00005 -0.00008 -0.00002 0.00002 -0.00004 -0.00002 0.00005 -0.00003 -0.00006 0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00011 -0.00004 -0.00008 0.00004 0.00001 0.00003 0.00001 -0.00009 0.00002 -0.00001 0.00003 0.00003 -0.00006 0.00007 0.00002 0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00006 -0.00001 0.00007 0.00002 0.00001 -0.00003 0.00006 -0.00006 0.00000 -0.00004 -0.00003 0.00007 -0.00009 0.00008 0.00001 -0.00009 -0.00004 0.00013 0.00011 -0.00012 0.00001 -0.00007 -0.00006 0.00002 -0.00014 0.00003 0.00011 -0.00066 -0.00064 -0.00057 -0.00076 -0.00073 -0.00067 0.00050 0.00045 0.00045 0.00057 0.00052 0.00052 0.00057 0.00051 0.00052 -0.00049 -0.00063 -0.00061 -0.00074 -0.00056 -0.00069 0.00075 0.00058 0.00072 0.00056 0.00068 0.00052 -0.00005 0.00003 0.00008 0.00016 0.00002 0.00009 -0.00011 -0.00004 0.00001 -0.00016 -0.00007 -0.00024 0.00006 0.00006 -0.00001 -0.00001 -0.00004 -0.00006 0.00013 0.00011 0.00144 0.00153 0.00126 0.00135 0.00001 0.00003 0.00001 0.00003 0.00005 -0.00002 0.00022 0.00000 -0.00003 0.00015 0.00005 0.00000 -0.00034 -0.00008 -0.00008 0.00025 -0.00006 -0.00002 0.00001 0.00002 0.00001 0.00004 0.00004 -0.00007 -0.00001 -0.00002 0.00001 -0.00007 0.00008 0.00002 0.00002 -0.00003 -0.00008 -0.00019 0.00046 0.00036 0.00041 0.00032 -0.00016 -0.00021 0.00002 -0.00007 0.00007 -0.00011 0.00018 0.00017 -0.00007 -0.00010 -0.00007 0.00007 -0.00004 -0.00003 -0.00007 0.00000 0.00007 0.00004 -0.00004 0.00000 0.00014 -0.00006 -0.00008 -0.00001 0.00005 -0.00004 -0.00004 0.00011 -0.00006 -0.00002 -0.00014 0.00017 0.00008 -0.00004 -0.00004 -0.00071 -0.00073 -0.00034 -0.00025 0.00033 0.00037 0.00014 0.00010 0.00022 -0.00142 -0.00145 -0.00134 0.00065 0.00054 0.00073 0.00053 0.00042 0.00060 0.00062 0.00051 0.00069 -0.00179 -0.00170 -0.00175 -0.00166 -0.00169 -0.00160 0.00139 0.00148 0.00132 0.00141 0.00113 0.00121 0.00021 0.00032 0.00012 0.00023 -0.00019 -0.00019 -0.00010 -0.00009 -0.00006 -0.00019 -0.00016 -0.00030 0.00002 -0.00005 0.00001 -0.00006 -0.00005 -0.00003 0.00009 0.00011 0.00253 0.00257 0.00239 0.00243 0.00007 0.00005 0.00014 0.00012 2.63540 1.87351 2.62936 1.88349 2.36611 2.68106 1.87911 2.36556 2.76905 1.93133 1.93581 2.99594 2.86743 2.09001 2.09307 2.88281 2.08642 2.66502 2.68364 2.68799 2.06772 2.65537 2.07291 2.69885 2.80751 2.68107 2.07504 1.92563 1.91373 1.87803 2.01190 1.98927 1.99435 2.00140 1.87399 1.84381 1.93801 1.92558 1.87453 1.98782 1.87291 1.92118 1.89672 1.89137 1.89166 2.11758 2.10872 2.05649 2.13984 2.09538 2.04796 2.11250 2.09016 2.08051 2.06476 2.09198 2.12644 2.10544 2.09394 2.08380 2.08389 2.11197 2.08732 2.14389 1.96082 2.17799 2.09920 1.94094 2.24305 3.13683 -0.00755 -0.03982 3.07002 0.00664 -3.13585 1.00657 3.10660 -1.12146 -1.35005 0.74998 2.80510 -3.08673 1.10985 -0.94232 1.03408 -1.05253 -3.10470 -0.96250 -3.04910 1.18191 -1.72670 1.38427 0.40121 -2.77101 2.47750 -0.69472 2.43074 -0.74334 -1.69549 1.41361 0.35649 -2.81759 3.10880 -0.03526 -0.00305 3.13607 -3.10759 0.03954 0.00443 -3.13163 -0.00146 3.13618 -3.14065 -0.00302 -0.00127 -3.13932 3.13482 -0.00324 -3.13966 0.00468 0.00597 -3.13288 0.02553 -3.11705 -3.12017 0.02044 3.14099 -0.00339 -0.00412 3.13468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000019 0.007141 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.289168e-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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 25 15 26 15 16 27 16 8 23 24 8 9 17 18 15 19 10 11 12 20 13 21 14 16 14 22 1.3946 0.9914 1.3913 0.9967 1.2521 1.4187 0.9944 1.2518 1.4655 1.0221 1.0244 1.5852 1.5174 1.106 1.1076 1.5255 1.1041 1.4102 1.4201 1.4225 1.0942 1.4052 1.0969 1.4282 1.4856 1.4188 1.0981 -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 = 0.0001|-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 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 14 15 16 8 8 23 8 8 8 9 9 17 6 6 6 7 7 15 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 2 2 3 4 4 5 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 26 27 23 24 24 9 17 18 17 18 18 7 15 19 15 19 19 10 11 11 12 20 20 13 21 21 14 16 16 14 22 22 12 13 13 3 8 8 5 12 12 110.3322 109.653 107.6143 115.247 113.9562 114.2443 114.6536 107.3811 105.6545 111.0387 110.3317 107.3985 113.9001 107.2993 110.0653 108.678 108.3732 108.3884 121.3248 120.8227 117.8301 122.6081 120.0565 117.3353 121.0351 119.7598 119.2044 118.2941 119.8648 121.8407 120.6334 119.9712 119.3951 119.4004 121.001 119.5984 122.8372 112.355 124.7802 120.2705 111.2102 128.5192 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 26 26 27 27 23 23 23 24 24 24 9 9 9 17 17 17 18 18 18 8 8 17 17 18 18 6 6 7 7 19 19 7 7 11 11 7 7 10 10 9 9 20 20 9 9 21 21 10 10 16 16 10 10 14 14 11 11 22 1 1 2 2 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 14 14 15 15 16 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 12 13 3 8 5 12 7 15 19 7 15 19 6 15 19 6 15 19 6 15 19 10 11 10 11 10 11 2 3 2 3 2 3 12 20 12 20 13 21 13 21 14 16 14 16 14 22 14 22 1 13 1 13 4 5 4 5 1 12 1 179.7675 -0.391 -2.262 175.9136 0.3613 -179.6921 57.6646 177.9893 -64.2672 -77.2711 43.0536 160.7971 -176.8943 63.5584 -54.0329 59.2178 -60.3295 -177.9208 -55.1826 -174.7298 67.6789 -98.8298 79.4103 23.0879 -158.672 142.0468 -39.7131 139.1915 -42.6749 -97.2205 80.9132 20.3611 -161.5052 178.109 -2.0384 -0.182 179.6706 -178.0405 2.276 0.2595 -179.424 -0.0804 179.7007 -179.9368 -0.1557 -0.0738 -179.867 179.6114 -0.1818 -179.8864 0.2698 0.3371 -179.5067 1.3176 -178.7414 -178.9093 1.0317 179.9614 -0.1973 -0.2441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1106999999999 AuxInfo=1/0/N:11,13,10,7,9,12,8,14,16,15,6,1,4,5,2,3/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,14.1,16.1/rA:27OOO1OO1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s9;s10;s11;s1s12s13;s2s3s8;s4s5s12;s7;s7;s8;s10;s11;s13;s6;s6;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.119480 0.000000 6.870150 2.243580 0.000000 3.943370 4.562648 4.468558 0.000000 2.970523 6.377028 6.315640 2.235261 0.000000 7.829288 3.322731 3.018083 6.800901 8.212357 0.000000 5.657420 3.446678 3.061926 5.110991 6.041544 2.550891 0.000000 6.369669 2.370548 2.478554 5.499793 6.841645 1.480150 1.547087 0.000000 4.156600 3.549861 3.650006 4.149103 4.792751 3.856193 1.501145 2.519758 0.000000 3.641016 3.615100 3.490114 2.794006 3.556941 4.707529 2.514397 3.343036 1.399447 0.000000 3.674095 4.338883 4.922691 4.932102 5.163845 4.634337 2.522804 3.358098 1.407563 2.425823 0.000000 2.361481 4.451212 4.678373 2.335882 2.447229 6.007266 3.810775 4.579845 2.438099 1.403687 2.814551 0.000000 2.424297 5.045192 5.824431 4.707061 4.499601 5.933051 3.804878 4.574306 2.432789 2.809974 1.390845 2.455524 0.000000 1.363859 5.077889 5.709167 3.551550 3.137367 6.508157 4.295233 5.063336 2.794132 2.417553 2.411828 1.409782 1.407822 0.000000 6.375838 1.368849 1.207071 4.635835 6.359878 2.404032 2.500526 1.530344 3.045310 3.221457 4.128967 4.388538 5.083711 5.176588 0.000000 2.804240 5.175819 5.189967 1.384362 1.206085 7.071984 5.002248 5.689469 3.781802 2.489741 4.290436 1.476304 3.816155 2.523185 5.172971 0.000000 6.134171 3.883048 2.791111 5.023159 5.996409 2.859119 1.112739 2.192393 2.157765 2.675275 3.383872 4.051138 4.547497 4.801414 2.694672 5.016015 0.000000 6.149058 4.366354 4.051264 6.097542 6.795250 2.746805 1.109050 2.182732 2.155662 3.377964 2.675425 4.552618 4.042627 4.799103 3.458400 5.833296 1.761693 0.000000 6.124577 2.364938 3.328499 5.796359 7.049983 2.123796 2.202489 1.126921 2.710087 3.667096 3.098340 4.680974 4.225513 4.886165 2.174870 5.895632 3.123556 2.611678 0.000000 4.515303 3.524581 2.817795 2.535077 3.735114 4.621665 2.731203 3.412430 2.171515 1.097085 3.424825 2.157542 3.906932 3.408986 2.928774 2.680838 2.493672 3.719779 3.997341 0.000000 4.566285 4.766758 5.421885 5.992463 6.240571 4.479218 2.729229 3.431435 2.168016 3.414507 1.091574 3.906113 2.148912 3.402013 4.522604 5.381905 3.709963 2.477649 3.015843 4.327060 0.000000 2.689951 5.870261 6.823766 5.648876 5.233774 6.670824 4.678131 5.379547 3.419539 3.896417 2.156573 3.438291 1.086455 2.170556 6.004691 4.691401 5.492455 4.745118 4.878487 4.993340 2.479372 0.000000 8.138017 4.125075 3.993783 7.531678 8.769596 1.014760 2.836679 2.076136 4.155514 5.215339 4.694391 6.477609 6.045098 6.809012 3.312642 7.658726 3.280409 2.625255 2.404569 5.278543 4.308333 6.664947 0.000000 8.246997 3.824171 2.859392 6.875848 8.304667 1.017815 2.760213 2.084738 4.179085 4.876992 5.143469 6.250645 6.448741 6.909707 2.662976 7.202415 2.656641 2.981138 2.992372 4.598616 5.079838 7.261647 1.647065 0.000000 0.992998 6.698467 7.603613 4.920694 3.902415 8.271654 6.136276 6.837698 4.654060 4.384532 3.885645 3.223789 2.506707 1.971027 7.001699 3.794823 6.720220 6.494372 6.468088 5.341121 4.605169 2.343731 8.480637 8.762288 0.000000 6.377902 0.996984 2.382718 4.310463 6.320315 4.130304 4.245929 3.274793 4.245097 4.009197 5.096573 4.702016 5.651119 5.461557 1.983081 5.154118 4.520070 5.235189 3.361405 3.747634 5.635302 6.501982 5.003128 4.495695 7.031614 0.000000 4.562527 5.350381 5.135890 0.994373 2.351478 7.657691 6.035682 6.407473 5.119658 3.745191 5.905396 3.227820 5.613507 4.378828 5.442169 1.986727 5.857049 7.028519 6.741096 3.378117 6.973051 6.516898 8.426702 7.671673 5.542374 4.965596 0.000000 0.8712288 0.3334394 0.2709747 -13.98843 -10.03544 -10.03116 -9.98461 -9.95453 -9.92675 -9.92097 -9.92002 -9.91805 -9.91593 -9.91079 -1.03663 -1.02717 -0.99783 -0.94953 -0.93769 -0.82980 -0.80159 -0.72995 -0.71294 -0.66946 -0.62304 -0.61292 -0.58367 -0.54798 -0.52845 -0.51076 -0.48702 -0.46655 -0.45100 -0.43883 -0.42046 -0.41515 -0.40864 -0.40285 -0.40016 -0.39059 -0.38310 -0.37202 -0.36359 -0.34775 -0.34398 -0.33329 -0.32411 -0.31655 -0.31126 -0.30077 -0.27830 -0.26913 -0.24785 -0.23925 -0.22517 -0.21174 -0.19136 -0.07375 -0.04424 -0.03723 -0.00805 0.02097 0.04164 0.04856 0.05927 0.08127 0.08857 0.10813 0.11039 0.13337 0.13948 0.14316 0.15448 0.15707 0.16448 0.17892 0.18195 0.19312 0.19809 0.21455 0.22124 0.23181 0.24935 0.25166 0.26086 0.26930 0.28280 0.28985 0.30248 0.31118 0.33309 0.34089 0.34456 0.35405 0.35661 0.36568 0.37333 0.37795 0.38566 0.41048 0.41513 0.41741 0.42094 0.44203 0.44986 0.47002 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3.759072 2.980310 4.718454 6.294642 2.785444 1.105998 2.187178 2.175027 2.690518 3.446565 4.103439 4.618497 4.892320 2.733591 5.056954 0.000000 6.256149 4.230358 4.159658 5.916818 7.018519 2.727748 1.107598 2.165029 2.167308 3.383561 2.744731 4.598420 4.117653 4.883946 3.453261 5.871312 1.783983 0.000000 6.366956 2.449454 3.301049 6.323591 7.275711 2.115877 2.198951 1.104083 2.808540 3.902291 3.088147 4.935268 4.285092 5.083384 2.146814 6.195913 3.089745 2.523668 0.000000 4.589263 3.637704 3.487640 2.272119 3.934627 4.785650 2.769539 3.677064 2.175260 1.094192 3.423988 2.156407 3.897239 3.426488 3.328481 2.683403 2.475122 3.705286 4.295492 0.000000 4.609769 4.302756 5.454304 6.060912 6.293363 4.483139 2.764780 3.371941 2.183204 3.423025 1.096934 3.937199 2.163782 3.440636 4.356459 5.422486 3.791630 2.580611 2.868077 4.340148 0.000000 2.686610 5.359526 6.949330 5.847030 5.134417 6.719793 4.726724 5.398204 3.451708 3.901311 2.172983 3.453358 1.098053 2.178959 5.892277 4.721744 5.578000 4.833985 4.885396 4.995277 2.488958 0.000000 8.374513 4.398985 3.827925 7.613448 8.996738 1.022056 2.827038 2.114232 4.234046 5.318215 4.823787 6.628438 6.209200 7.001784 3.348647 7.799953 3.129739 2.574458 2.509385 5.367843 4.443482 6.843418 0.000000 8.458187 3.857308 2.481078 6.876334 8.565523 1.024426 2.957723 2.101497 4.346003 5.038868 5.318749 6.410059 6.613311 7.092474 2.541201 7.336008 2.791626 3.266159 2.982347 4.767977 5.276069 7.428807 1.718697 0.000000 0.991427 6.296759 7.881124 5.270070 3.721354 8.359198 6.189233 6.932442 4.695146 4.418729 3.884854 3.268083 2.486349 1.971943 7.011754 3.880948 6.802648 6.551231 6.592436 5.373852 4.584786 2.292444 8.656270 8.910726 0.000000 6.071467 0.996697 2.408447 4.881728 5.964995 4.288208 4.087936 3.291552 3.973929 3.863390 4.665061 4.474720 5.175424 5.097935 1.965152 5.041783 4.355299 5.082788 3.433375 3.824914 5.184558 5.978377 5.215922 4.425139 6.603898 0.000000 4.807094 5.882843 5.880053 0.994356 2.354381 7.876830 5.993719 6.760067 5.108470 3.699774 5.949166 3.245908 5.700623 4.487876 6.006914 1.963454 5.642710 6.895186 7.278793 3.232819 7.024888 6.646076 8.551150 7.730628 5.798341 5.575276 0.000000 0.8779475 0.3101340 0.2613599 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6364 LenP2D= 21370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.40D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -817.168985981921 -817.131911505186 0.037074476736 -817.410392943174 -0.278481437988 -817.410515375536 -0.000122432362 -817.518615379181 -0.108100003645 -817.538004132828 -0.019388753647 -817.538574155249 -0.000570022421 -817.538814241391 -0.000240086142 -817.538837929431 -0.000023688041 -817.538675537749 0.000162391682 -817.538675411847 0.000000125902 -817.538675840354 -0.000000428508 -817.538675890965 -0.000000050611 -817.538675921572 -0.000000030607 -817.538675923027 -0.000000001455 -817.538675923134 -0.000000000106 -817.538675923145 -0.000000000011 -817.538675923126 0.000000000019 -817.538675923 18 8.146625747926e+02 -4.110678571810e+03 1.380808231039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.60051062e-01 1.47241489e+00 -3.52700486e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 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 0.028058916 0.002482093 -0.011118383 0.006373413 0.002241042 -0.029084571 -0.010495157 -0.045449802 0.052279839 -0.024902248 -0.018324203 -0.010822929 0.068214544 0.003357338 0.023725010 0.003571102 0.000386672 -0.001428739 -0.002023618 0.004066255 0.012390294 -0.008374160 0.003208127 -0.005341825 -0.004871164 0.003215610 0.007259076 -0.000916575 -0.007412762 0.001168346 -0.006101810 0.004008795 0.000325177 -0.001617107 0.003622801 -0.000379000 0.002930240 -0.002526149 -0.001087138 -0.005563530 0.003048369 0.004796293 0.008241120 0.042189703 -0.039060701 -0.042330739 -0.000818346 -0.015495136 -0.001875725 -0.000981351 -0.004764785 -0.001393561 0.000352778 -0.004147762 -0.002511085 -0.009567400 0.011917112 0.000660435 0.001702843 0.000220240 -0.002142270 0.002636409 0.000603758 0.003695680 0.005409771 -0.003280831 -0.004456354 0.012191125 -0.003304017 -0.002674858 -0.009871257 0.006442162 -0.001540121 -0.003553170 0.001407621 -0.000826238 0.000826252 0.004366309 0.002870871 0.003558458 0.002414579 0.068214544 0.015618890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -817.555675685665 -817.555703996260 -0.000028310595 -817.555703716337 0.000000279923 -817.555704270877 -0.000000554540 -817.555704287338 -0.000000016461 -817.555704303334 -0.000000015996 -817.555704304407 -0.000000001073 -817.555704304424 -0.000000000018 -817.555704304400 0.000000000024 -817.555704304 9 8.138600630768e+02 -4.078821695122e+03 1.365358183156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819628 -18.806585 -18.800123 -18.774407 -18.757002 -13.985301 -10.043645 -10.032629 -9.991111 -9.959250 -9.935689 -9.927955 -9.926308 -9.925494 -9.920063 -9.916949 -1.025780 -1.006120 -0.988703 -0.945184 -0.924717 -0.822910 -0.797219 -0.725647 -0.708741 -0.669963 -0.622393 -0.607618 -0.579731 -0.548169 -0.525177 -0.505419 -0.489382 -0.463301 -0.446441 -0.433970 -0.424721 -0.413934 -0.405576 -0.400058 -0.398705 -0.394124 -0.389229 -0.363463 -0.359615 -0.353109 -0.344808 -0.338024 -0.327160 -0.318821 -0.313609 -0.300397 -0.281656 -0.266728 -0.246094 -0.242193 -0.221118 -0.214711 -0.187159 -0.089188 -0.060010 -0.042949 -0.003049 0.021675 0.033242 0.045834 0.058974 0.077126 0.095739 0.107889 0.110814 0.120322 0.133540 0.141208 0.147828 0.149445 0.159784 0.169480 0.174652 0.183577 0.190567 0.205808 0.210057 0.219292 0.241058 0.250112 0.252536 0.261053 0.284146 0.286068 0.292104 0.305863 0.324736 0.327659 0.334889 0.347432 0.349856 0.359315 0.361572 0.370923 0.381341 0.390146 0.405820 0.409392 0.412150 0.432857 0.445203 0.450793 0.461832 0.474058 0.478523 0.486953 0.500295 0.517824 0.527464 0.533246 0.548472 0.569210 0.593925 0.598699 0.617987 0.633916 0.644898 0.652413 0.669806 0.677061 0.698744 0.711714 0.718062 0.748223 0.755634 0.783170 0.787468 0.797165 0.808204 0.818594 0.824962 0.841410 0.859066 0.866402 0.903182 0.905503 0.944183 0.957630 0.971095 0.991438 1.004224 1.009307 1.041587 1.055327 1.096791 1.120434 1.130278 1.159146 1.160848 1.190591 1.227715 1.297883 1.363539 1.453765 1.462857 1.591172 1.639017 1.720402 1.723070 1.736896 22.258895 22.396998 22.489026 22.547508 22.574274 22.602791 22.648910 22.675675 22.699843 22.775496 31.472491 41.458645 41.468065 41.509950 41.533294 41.554443 29.115709 29.116287 29.116439 29.117079 29.116852 22.049066 15.956892 15.956971 15.956246 15.959015 15.953615 15.954592 15.954259 15.955047 15.953245 15.956149 2.512507 2.492072 2.583803 2.845196 2.858762 1.759809 1.568981 1.634687 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-0.30505 -0.02167 -0.00981 0.06779 -0.02888 0.05049 0.02535 0.01826 -0.03950 -0.00748 0.01198 -0.00404 -0.00357 -0.01354 0.00037 -0.00053 -0.00217 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13234 0.85937 0.95455 0.89780 1.07382 1.14404 1.22958 0.31600 0.33059 0.44143 1.13238 0.85933 0.95671 0.88861 1.20193 1.13589 1.10453 0.44244 0.34955 0.33096 1.13254 0.85915 0.97720 0.85159 1.07101 1.12570 1.17782 0.37379 0.26368 0.40480 1.13237 0.85939 0.95168 0.89559 1.19279 1.01746 1.23223 0.43110 0.25928 0.48452 1.13255 0.85912 0.97892 0.85600 1.04458 1.27022 1.05428 0.22334 0.42678 0.37287 1.15923 0.83125 0.82572 0.76722 0.98227 0.96190 1.15315 0.28539 0.15074 0.46412 1.17430 0.81409 0.72289 0.70520 0.85665 0.93512 0.87404 0.09927 0.27001 0.16309 1.17438 0.81411 0.73701 0.57008 0.80679 0.88564 0.89757 0.01617 0.15324 0.11208 1.17435 0.81400 0.75197 0.38861 0.88919 0.89836 0.80980 -0.12163 -0.26526 0.09637 1.17439 0.81386 0.75169 0.61414 0.89301 0.93186 0.78282 0.12366 0.17448 0.23287 1.17441 0.81400 0.75518 0.55809 0.90315 0.91879 0.78188 0.11955 0.15720 0.19451 1.17427 0.81395 0.74755 0.44826 0.90811 0.87236 0.85090 -0.08708 -0.04395 0.16508 1.17432 0.81413 0.74546 0.53029 0.90759 0.89627 0.83497 0.11870 0.10652 0.25805 1.17446 0.81386 0.77380 0.36438 0.77204 0.94375 0.80622 0.03071 0.02231 0.13528 1.17470 0.81387 0.81466 0.23505 0.72798 0.92176 0.76659 0.14844 0.11183 0.09999 1.17463 0.81385 0.80308 0.25138 0.84655 0.85002 0.74362 0.10798 0.14758 0.16359 0.51095 0.25326 0.51201 0.27455 0.51447 0.22653 0.51014 0.19327 0.51561 0.24927 0.51280 0.26751 0.50162 0.22536 0.49323 0.20830 0.48421 0.15839 0.47157 0.14778 0.47303 0.14422 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O N C C C C C C C C C C H H H H H H H H H H H -0.379515 -0.402319 -0.237280 -0.456394 -0.218653 -0.580984 -0.614671 -0.167053 0.564221 -0.492781 -0.376771 0.150532 -0.386293 0.163177 0.185132 0.097722 0.235790 0.213436 0.259002 0.296585 0.235127 0.219690 0.273019 0.298474 0.357398 0.380652 0.382755 0.00000 -4.24818601e-01 1.47853955e+00 6.52711230e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0798 3.7581 0.1659 3.9136 -108.0919 -77.5260 -88.6063 1.3765 -7.1214 -1.3850 -16.6838 13.8821 2.8018 1.3765 -7.1214 -1.3850 -18.5278 -6.8748 -1.4469 35.4423 65.6894 27.1420 2.1074 -13.8683 -7.2349 -37.9715 -4013.3989 -971.4775 -417.8116 231.5595 -177.4466 18.0777 -11.4017 1.3429 59.5749 -705.5420 -607.2297 -221.3448 -25.3397 2.4809 62.5345 0 -817.5557043 7.273E-9 3.838E-5 -12.404024,10.320991,2.083033,1.0234236,-5.2945799,-1.0297119 C01 [X(C10H11N1O5)] -0.4248186 1.4785395 0.0652711 @ 0.000044696 -0.000007618 0.000007596 0.000068917 0.000022672 -0.000119062 0.000012221 0.000006041 -0.000032409 -0.000064337 -0.000015509 0.000017943 -0.000008535 0.000018621 0.000004099 0.000063725 0.000012637 0.000019192 0.000070004 0.000002607 0.000031011 -0.000101365 -0.000013229 -0.000051897 -0.000035069 0.000049617 0.000015833 0.000076952 -0.000061173 0.000007649 -0.000001156 -0.000017324 0.000010885 -0.000070437 0.000082961 -0.000003495 0.000008987 -0.000005899 0.000010136 -0.000035446 0.000003518 -0.000006427 -0.000081111 -0.000028142 0.000156845 0.000075455 -0.000015862 -0.000020800 -0.000011052 -0.000007756 -0.000014123 -0.000002560 0.000001202 -0.000016046 0.000001377 -0.000008084 -0.000001798 -0.000007606 0.000004376 -0.000000321 -0.000004747 0.000000758 -0.000000289 -0.000001494 0.000003291 -0.000003640 -0.000009135 -0.000002215 -0.000004462 -0.000006111 -0.000007041 -0.000013671 -0.000005650 -0.000004241 -0.000001271 0.000001435 -0.000007952 0.000008580 0.000022042 -0.000006257 -0.000000054 214.1106999999999 AuxInfo=1/0/N:11,13,10,7,9,12,8,14,16,15,6,1,4,5,2,3/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,14.1,16.1/rA:27OOO1OO1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s9;s10;s11;s1s12s13;s2s3s8;s4s5s12;s7;s7;s8;s10;s11;s13;s6;s6;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000199028 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1106999999999 0 1 AuxInfo=1/0/N:11,13,10,7,9,12,8,14,16,15,6,1,4,5,2,3/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,14.1,16.1/rA:27OOO1OO1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s9;s10;s11;s1s12s13;s2s3s8;s4s5s12;s7;s7;s8;s10;s11;s13;s6;s6;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5712.inp" -scrdir="/scratch/" chk=000199028-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 000199028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 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 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 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 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| 0.000136 0.000044 0.070448 0.023807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.891507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.0477320615 182 428 182 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1106999999999 AuxInfo=1/0/N:11,13,10,7,9,12,8,14,16,15,6,1,4,5,2,3/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,14.1,16.1/rA:27OOO1OO1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s9;s10;s11;s1s12s13;s2s3s8;s4s5s12;s7;s7;s8;s10;s11;s13;s6;s6;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.847537 0.000000 7.269006 2.322218 0.000000 4.296092 5.072814 5.133189 0.000000 2.762994 6.099779 6.885360 2.317340 0.000000 8.001999 3.541358 2.838662 6.965208 8.428804 0.000000 5.771732 3.310938 3.220781 5.016221 6.256546 2.557954 0.000000 6.565343 2.424322 2.464571 5.816706 7.084715 1.465495 1.585249 0.000000 4.254799 3.289231 3.903092 4.116049 4.939945 3.910775 1.517409 2.611962 0.000000 3.722383 3.503920 3.962914 2.708839 3.706568 4.829344 2.552716 3.540995 1.410244 0.000000 3.731097 3.902299 5.054710 4.995666 5.212860 4.669021 2.554889 3.371022 1.420100 2.423920 0.000000 2.437235 4.265566 5.126806 2.396827 2.467888 6.145869 3.875043 4.777020 2.484803 1.422465 2.840358 0.000000 2.448627 4.583069 6.003216 4.851921 4.439910 5.995472 3.849958 4.625636 2.459433 2.803269 1.405176 2.460540 0.000000 1.394567 4.749322 6.045556 3.742392 3.027797 6.638454 4.377240 5.217680 2.860244 2.447264 2.453368 1.428207 1.418751 0.000000 6.508320 1.391283 1.252108 5.154741 6.578044 2.409239 2.527669 1.525508 3.089010 3.447068 4.038795 4.575311 5.020915 5.256164 0.000000 2.896964 5.104593 5.726076 1.418678 1.251801 7.227016 5.066622 5.917573 3.830314 2.516965 4.325598 1.485629 3.835651 2.546685 5.436473 0.000000 6.262525 3.759073 2.980311 4.718453 6.294641 2.785444 1.105999 2.187179 2.175028 2.690517 3.446565 4.103438 4.618498 4.892320 2.733592 5.056954 0.000000 6.256149 4.230359 4.159658 5.916818 7.018520 2.727748 1.107598 2.165029 2.167308 3.383561 2.744731 4.598421 4.117653 4.883946 3.453261 5.871312 1.783983 0.000000 6.366956 2.449454 3.301049 6.323591 7.275711 2.115877 2.198950 1.104082 2.808540 3.902291 3.088148 4.935268 4.285093 5.083384 2.146814 6.195913 3.089745 2.523668 0.000000 4.589263 3.637704 3.487641 2.272119 3.934627 4.785650 2.769539 3.677065 2.175260 1.094191 3.423988 2.156407 3.897239 3.426487 3.328482 2.683402 2.475122 3.705286 4.295493 0.000000 4.609769 4.302755 5.454304 6.060912 6.293363 4.483138 2.764780 3.371940 2.183204 3.423025 1.096934 3.937199 2.163782 3.440636 4.356459 5.422486 3.791629 2.580611 2.868077 4.340148 0.000000 2.686610 5.359526 6.949330 5.847030 5.134417 6.719793 4.726724 5.398204 3.451708 3.901311 2.172983 3.453358 1.098053 2.178960 5.892277 4.721744 5.578000 4.833985 4.885396 4.995277 2.488958 0.000000 8.374513 4.398984 3.827925 7.613448 8.996738 1.022056 2.827039 2.114232 4.234047 5.318215 4.823787 6.628438 6.209201 7.001784 3.348646 7.799953 3.129740 2.574458 2.509385 5.367843 4.443482 6.843419 0.000000 8.458187 3.857307 2.481078 6.876334 8.565523 1.024426 2.957723 2.101497 4.346003 5.038867 5.318749 6.410058 6.613311 7.092474 2.541201 7.336008 2.791626 3.266159 2.982347 4.767977 5.276068 7.428806 1.718697 0.000000 0.991427 6.296759 7.881125 5.270070 3.721353 8.359198 6.189233 6.932442 4.695146 4.418729 3.884854 3.268083 2.486349 1.971943 7.011754 3.880948 6.802648 6.551232 6.592436 5.373851 4.584787 2.292444 8.656271 8.910726 0.000000 6.071467 0.996697 2.408447 4.881728 5.964995 4.288208 4.087935 3.291552 3.973929 3.863391 4.665061 4.474720 5.175424 5.097935 1.965152 5.041783 4.355300 5.082789 3.433375 3.824914 5.184558 5.978377 5.215921 4.425139 6.603898 0.000000 4.807094 5.882844 5.880053 0.994356 2.354381 7.876830 5.993719 6.760067 5.108471 3.699774 5.949166 3.245908 5.700623 4.487876 6.006914 1.963454 5.642709 6.895186 7.278793 3.232818 7.024888 6.646076 8.551150 7.730628 5.798341 5.575277 0.000000 C10H11NO5 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 0 214.1106999999999 AuxInfo=1/0/N:11,13,10,7,9,12,8,14,16,15,6,1,4,5,2,3/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,14.1,16.1/rA:27OOO1OO1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s9;s10;s11;s1s12s13;s2s3s8;s4s5s12;s7;s7;s8;s10;s11;s13;s6;s6;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8779474 0.3101340 0.2613599 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6364 LenP2D= 21370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.40D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -817.183351496550 -817.295103112579 -0.111751616029 -817.355617510088 -0.060514397509 -816.718580938612 0.637036571477 -817.506365393338 -0.787784454727 -817.535670725369 -0.029305332031 -817.554692997420 -0.019022272051 -817.555425153220 -0.000732155800 -817.555560099389 -0.000134946169 -817.555568714408 -0.000008615019 -817.555713280928 -0.000144566520 -817.555713221895 0.000000059033 -817.555713600236 -0.000000378341 -817.555713655091 -0.000000054855 -817.555713698022 -0.000000042931 -817.555713700039 -0.000000002017 -817.555713700154 -0.000000000115 -817.555713700182 -0.000000000028 -817.555713700194 -0.000000000012 -817.555713700 19 8.138599579751e+02 -4.078821468662e+03 1.365358064925e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741787. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.64D-15 1.19D-09 XBig12= 3.55D+02 9.78D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.64D-15 1.19D-09 XBig12= 1.76D+02 3.26D+00. 81 vectors produced by pass 2 Test12= 8.64D-15 1.19D-09 XBig12= 7.68D-01 1.48D-01. 81 vectors produced by pass 3 Test12= 8.64D-15 1.19D-09 XBig12= 5.63D-04 2.15D-03. 67 vectors produced by pass 4 Test12= 8.64D-15 1.19D-09 XBig12= 8.14D-08 2.25D-05. 11 vectors produced by pass 5 Test12= 8.64D-15 1.19D-09 XBig12= 7.78D-12 4.11D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.19D-09 XBig12= 2.07D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.142 5.711 144.806 23.849 -10.073 84.642 325.223 5.992 291.710 68.711 -40.202 147.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1432.500S Thu Nov 2 23:13:06 2017 -18.81964 -18.80658 -18.80013 -18.77441 -18.75701 -13.98530 -10.04365 -10.03263 -9.99112 -9.95925 -9.93569 -9.92796 -9.92631 -9.92550 -9.92006 -9.91695 -1.02578 -1.00612 -0.98870 -0.94519 -0.92472 -0.82291 -0.79722 -0.72564 -0.70874 -0.66996 -0.62239 -0.60762 -0.57973 -0.54817 -0.52518 -0.50542 -0.48938 -0.46330 -0.44644 -0.43397 -0.42472 -0.41393 -0.40558 -0.40006 -0.39870 -0.39412 -0.38923 -0.36347 -0.35962 -0.35311 -0.34481 -0.33803 -0.32716 -0.31882 -0.31361 -0.30040 -0.28166 -0.26673 -0.24609 -0.24220 -0.22112 -0.21471 -0.18716 -0.08919 -0.06001 -0.04294 -0.00305 0.02168 0.03324 0.04583 0.05898 0.07712 0.09574 0.10789 0.11081 0.12032 0.13354 0.14121 0.14783 0.14944 0.15979 0.16948 0.17465 0.18358 0.19057 0.20582 0.21006 0.21930 0.24105 0.25012 0.25254 0.26102 0.28413 0.28603 0.29211 0.30587 0.32476 0.32763 0.33491 0.34742 0.34986 0.35929 0.36156 0.37093 0.38137 0.39013 0.40582 0.40937 0.41214 0.43289 0.44521 0.45079 0.46185 0.47404 0.47854 0.48695 0.50028 0.51783 0.52747 0.53328 0.54848 0.56920 0.59392 0.59870 0.61798 0.63392 0.64496 0.65241 0.66980 0.67705 0.69874 0.71173 0.71805 0.74821 0.75563 0.78318 0.78746 0.79716 0.80820 0.81860 0.82493 0.84139 0.85907 0.86641 0.90318 0.90550 0.94418 0.95763 0.97109 0.99144 1.00423 1.00931 1.04160 1.05533 1.09676 1.12045 1.13027 1.15916 1.16086 1.19059 1.22773 1.29789 1.36353 1.45377 1.46286 1.59116 1.63902 1.72039 1.72307 1.73688 22.25889 22.39700 22.48903 22.54751 22.57427 22.60279 22.64891 22.67568 22.69984 22.77550 31.47249 41.45864 41.46806 41.50995 41.53329 41.55444 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O N C C C C C C C C C C H H H H H H H H H H H -0.379516 -0.402336 -0.237277 -0.456409 -0.218647 -0.580998 -0.614714 -0.166961 0.564115 -0.492699 -0.376768 0.150565 -0.386266 0.163124 0.185124 0.097733 0.235795 0.213440 0.258974 0.296577 0.235124 0.219697 0.273020 0.298476 0.357401 0.380660 0.382765 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 O N C C C C C C C C C C -0.022115 -0.021676 -0.237277 -0.073644 -0.218647 -0.009502 -0.165479 0.092012 0.564115 -0.196122 -0.141643 0.150565 -0.166569 0.163124 0.185124 0.097733 0.00000 -5.56165790e-01 -1.41447815e+00 -2.46265980e-01 1.75142173e+02 5.71074946e+00 1.44806110e+02 2.38488177e+01 -1.00734219e+01 8.46415859e+01 -7.3712 -3.8848 -0.0008 -0.0008 -0.0007 6.0964 15.3436 24.8002 31.5552 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6278 24.6492 31.5401 44.7360 74.3334 118.3151 147.2441 188.8969 234.9214 238.3034 275.0039 295.5679 306.3438 362.0105 369.8855 384.1270 403.2600 424.6462 446.9556 504.4490 521.6177 548.8373 564.7801 593.3053 597.5979 614.9680 623.8750 691.9223 708.7566 728.2520 766.9489 768.0222 778.3027 813.6106 902.0851 921.0790 951.4322 963.1982 973.7318 987.6875 1061.1037 1092.1233 1108.2425 1134.9085 1147.8067 1169.7076 1188.1310 1226.2722 1255.6262 1265.9512 1285.2475 1297.7204 1308.4416 1318.1561 1397.6548 1403.4047 1410.4815 1464.0827 1499.5190 1597.5752 1612.4159 1616.7527 1654.4612 1668.4991 2987.0818 3036.1801 3058.7063 3110.4002 3135.7253 3163.5119 3474.5264 3499.4933 3533.1293 3548.1428 3612.1460 6.6171 11.0682 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