Gaussian 09 GINC-KIMIK2068 CBGUSER 000225837 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:8,9,11,12,14,15,6,10,13,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s1s4s6;s6;s6;s4;s10;s10;s5;s11s13;s12s13;s6;s8;s8;s8;s9;s9;s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13393.inp" -scrdir="/scratch/" chk=000225837.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 4 5 6 6 6 6 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 7 5 5 7 10 23 13 7 8 9 16 17 18 19 20 21 22 11 12 14 24 15 25 14 15 26 27 1.2091 1.2226 1.2215 1.4295 1.4186 1.0243 1.4676 1.5354 1.5277 1.5291 1.119 1.0967 1.0961 1.1011 1.0976 1.0957 1.0998 1.4185 1.4111 1.3875 1.0881 1.3879 1.0982 1.4071 1.4077 1.0966 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 7 10 2 2 3 7 7 7 8 8 9 1 1 4 6 6 6 17 17 18 6 6 6 20 20 21 4 4 11 10 10 14 10 10 15 5 5 14 11 11 13 12 12 13 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 23 23 3 13 13 8 9 16 9 16 16 4 6 6 17 18 19 18 19 19 20 21 22 21 22 22 11 12 12 14 24 24 15 25 25 14 15 15 13 26 26 13 27 27 126.4441 117.9174 115.6308 124.4195 117.6986 117.8819 108.561 107.8523 110.7417 112.1168 108.4351 109.1457 121.4541 125.2116 113.331 111.8503 111.3709 111.4099 107.7023 106.8633 107.3979 110.983 112.3131 111.5847 107.4672 106.7613 107.4569 117.2876 122.5827 120.1296 119.8028 120.71 119.4872 119.8013 120.2344 119.9643 119.5796 119.7684 120.652 119.7378 120.8399 119.4223 119.8765 120.666 119.4575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 23 23 7 7 23 23 2 2 3 3 8 8 9 9 16 16 7 7 7 9 9 9 16 16 16 7 7 7 8 8 8 16 16 16 4 4 12 12 4 4 11 11 10 10 24 24 10 10 25 25 5 5 15 15 5 5 14 14 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 7 10 10 10 10 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 1 6 1 6 11 12 11 12 14 15 14 15 1 4 1 4 1 4 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 14 24 14 24 15 25 15 25 13 26 13 26 13 27 13 27 11 26 11 26 12 27 12 27 0.0679 179.4357 -178.8671 0.5008 -179.387 0.7467 -0.4309 179.7028 0.0206 -179.9773 -179.9843 0.0179 -36.2484 144.4116 85.4461 -93.8939 -155.1863 25.4738 -65.2196 174.2026 54.3141 175.7331 55.1553 -64.7332 55.1599 -65.4179 174.6936 -179.055 60.6207 -60.1153 -59.5916 -179.9158 59.3482 60.5691 -59.7552 179.5088 -179.8466 0.1182 0.0231 179.988 179.8435 -0.1828 -0.0191 179.9546 -0.0185 179.9859 -179.9838 0.0206 0.0107 -179.9954 -179.9632 0.0308 -179.9876 0.008 0.0102 -179.9942 179.9916 -0.0024 -0.0062 179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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= 6555 NPrTT= 33762 LenC2= 5768 LenP2D= 19328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.43D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00288 0.00375 0.00795 0.01301 0.01368 0.01470 0.01635 0.01795 0.01930 0.02032 0.02043 0.02110 0.02115 0.02153 0.02161 0.03591 0.04291 0.04672 0.05392 0.05504 0.05515 0.05614 0.05720 0.09978 0.14958 0.15602 0.15877 0.15963 0.16000 0.16002 0.16003 0.16007 0.16017 0.16035 0.16086 0.16270 0.17468 0.21155 0.21994 0.22909 0.23376 0.24161 0.24998 0.25004 0.25035 0.26127 0.28342 0.28883 0.29833 0.31737 0.32881 0.33552 0.33695 0.33719 0.33982 0.34017 0.34047 0.34113 0.34172 0.34362 0.35109 0.37306 0.40202 0.40784 0.41831 0.43649 0.43780 0.44458 0.45882 0.48663 0.54930 0.69229 0.94484 0.98473 RFO step: Lambda=-8.46937450D-09. 1 2 0.00112028 0.00000062 0.00000048 0.00000016 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 A43 A44 A45 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 2.38842 2.44606 2.44358 2.65658 2.67485 1.93371 2.78859 2.90632 2.92977 2.93144 2.09776 2.08827 2.08744 2.08575 2.08739 2.08842 2.08583 2.69442 2.69289 2.64880 2.07297 2.65549 2.06119 2.67176 2.66951 2.06504 2.06584 2.24997 2.01643 2.01678 2.16182 2.05954 2.06183 1.90751 1.90343 1.91776 1.93809 1.89894 1.89810 2.14986 2.13077 2.00255 1.95162 1.92207 1.91565 1.88993 1.88766 1.89567 1.92234 1.95171 1.91531 1.88980 1.89565 1.88779 2.04810 2.14580 2.08929 2.10677 2.09161 2.08480 2.08704 2.08122 2.11493 2.07841 2.08564 2.11913 2.07324 2.12516 2.08478 2.09090 2.11161 2.08067 -0.00694 3.12998 3.13868 -0.00758 3.14082 -0.00227 -0.00480 3.13529 -0.00163 3.14040 3.13967 -0.00148 -1.03885 2.10736 1.08284 -2.05414 -3.12135 0.02485 -1.08609 3.09499 1.00882 3.09650 0.99439 -1.09178 1.00802 -1.09409 3.10293 -3.10194 1.07906 -1.01584 -0.99893 -3.10112 1.08717 1.09006 -1.01213 -3.10703 3.13884 -0.00242 -0.00131 3.14062 -3.13856 0.00256 0.00150 -3.14056 0.00021 -3.14108 3.14147 0.00018 -0.00061 3.14056 3.14146 -0.00056 -3.14045 0.00086 0.00070 -3.14118 3.14064 -0.00053 -0.00050 3.14151 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00003 0.00000 -0.00011 0.00004 0.00002 0.00000 -0.00001 0.00013 -0.00012 -0.00003 0.00006 -0.00001 0.00000 -0.00006 0.00004 -0.00003 0.00012 0.00003 -0.00001 -0.00012 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00023 -0.00045 -0.00012 -0.00034 0.00019 0.00021 0.00009 0.00010 0.00006 0.00005 0.00005 0.00004 0.00121 0.00143 0.00129 0.00151 0.00123 0.00145 0.00057 0.00054 0.00046 0.00052 0.00049 0.00041 0.00047 0.00045 0.00037 -0.00002 -0.00007 -0.00017 0.00005 0.00000 -0.00010 0.00010 0.00006 -0.00004 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00003 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00011 0.00003 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00004 0.00004 -0.00001 -0.00003 0.00002 0.00007 0.00004 -0.00006 -0.00007 -0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00004 0.00006 -0.00004 0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00005 0.00019 0.00006 0.00020 0.00018 0.00027 0.00016 0.00026 0.00001 0.00001 -0.00002 -0.00002 0.00006 -0.00008 0.00004 -0.00010 0.00011 -0.00003 0.00060 0.00061 0.00057 0.00054 0.00054 0.00050 0.00063 0.00063 0.00059 0.00021 0.00021 0.00022 0.00024 0.00024 0.00025 0.00012 0.00012 0.00013 0.00010 0.00004 0.00001 -0.00005 -0.00008 -0.00010 0.00001 -0.00001 -0.00004 -0.00004 0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00004 0.00003 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00002 0.00000 -0.00007 0.00002 -0.00008 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00005 0.00007 -0.00006 -0.00002 -0.00004 0.00000 -0.00004 0.00013 -0.00009 -0.00004 0.00004 0.00000 0.00001 -0.00009 0.00007 0.00003 0.00008 0.00005 -0.00002 -0.00015 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00003 0.00000 -0.00018 -0.00026 -0.00006 -0.00014 0.00037 0.00048 0.00025 0.00036 0.00007 0.00006 0.00003 0.00002 0.00127 0.00135 0.00133 0.00141 0.00133 0.00141 0.00117 0.00115 0.00103 0.00105 0.00104 0.00092 0.00110 0.00108 0.00096 0.00019 0.00014 0.00005 0.00029 0.00024 0.00015 0.00022 0.00018 0.00008 0.00008 0.00006 -0.00002 -0.00005 -0.00008 -0.00009 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00005 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 2.38839 2.44607 2.44359 2.65661 2.67487 1.93371 2.78852 2.90634 2.92969 2.93141 2.09777 2.08827 2.08743 2.08575 2.08741 2.08839 2.08586 2.69442 2.69288 2.64879 2.07296 2.65549 2.06119 2.67176 2.66951 2.06504 2.06584 2.24998 2.01645 2.01675 2.16181 2.05955 2.06182 1.90756 1.90351 1.91769 1.93807 1.89890 1.89809 2.14982 2.13090 2.00246 1.95158 1.92211 1.91565 1.88995 1.88757 1.89575 1.92237 1.95179 1.91536 1.88978 1.89550 1.88780 2.04809 2.14578 2.08931 2.10675 2.09159 2.08484 2.08703 2.08119 2.11497 2.07840 2.08563 2.11916 2.07323 2.12521 2.08475 2.09088 2.11164 2.08067 -0.00712 3.12972 3.13862 -0.00773 3.14119 -0.00180 -0.00455 3.13565 -0.00156 3.14046 3.13970 -0.00146 -1.03758 2.10871 1.08417 -2.05273 -3.12002 0.02626 -1.08492 3.09614 1.00985 3.09755 0.99542 -1.09086 1.00912 -1.09301 3.10389 -3.10175 1.07920 -1.01580 -0.99864 -3.10087 1.08732 1.09028 -1.01195 -3.10695 3.13892 -0.00236 -0.00132 3.14057 -3.13864 0.00247 0.00153 -3.14054 0.00019 -3.14109 3.14148 0.00020 -0.00062 3.14055 3.14146 -0.00056 -3.14041 0.00088 0.00074 -3.14115 3.14062 -0.00055 -0.00053 3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.004833 0.001120 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.922064e-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 R27 1 2 3 4 4 4 5 6 6 6 6 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 7 5 5 7 10 23 13 7 8 9 16 17 18 19 20 21 22 11 12 14 24 15 25 14 15 26 27 1.2639 1.2944 1.2931 1.4058 1.4155 1.0233 1.4757 1.538 1.5504 1.5513 1.1101 1.1051 1.1046 1.1037 1.1046 1.1051 1.1038 1.4258 1.425 1.4017 1.097 1.4052 1.0907 1.4138 1.4126 1.0928 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 7 10 2 2 3 7 7 7 8 8 9 1 1 4 6 6 6 17 17 18 6 6 6 20 20 21 4 4 11 10 10 14 10 10 15 5 5 14 11 11 13 12 12 13 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 23 23 3 13 13 8 9 16 9 16 16 4 6 6 17 18 19 18 19 19 20 21 22 21 22 22 11 12 12 14 24 24 15 25 25 14 15 15 13 26 26 13 27 27 128.914 115.5327 115.553 123.8629 118.0032 118.1339 109.292 109.0587 109.8793 111.0442 108.8014 108.7528 123.1779 122.0839 114.7376 111.8198 110.1266 109.7587 108.2852 108.1548 108.6141 110.142 111.8248 109.7392 108.2778 108.6129 108.1623 117.3475 122.9451 119.7073 120.7088 119.8407 119.4505 119.5785 119.245 121.1764 119.0841 119.4985 121.4173 118.7881 121.7628 119.4491 119.7998 120.9865 119.2136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 23 23 7 7 23 23 2 2 3 3 8 8 9 9 16 16 7 7 7 9 9 9 16 16 16 7 7 7 8 8 8 16 16 16 4 4 12 12 4 4 11 11 10 10 24 24 10 10 25 25 5 5 15 15 5 5 14 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 7 7 7 10 10 10 10 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 1 6 1 6 11 12 11 12 14 15 14 15 1 4 1 4 1 4 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 14 24 14 24 15 25 15 25 13 26 13 26 13 27 13 27 11 26 11 26 12 27 12 -0.3974 179.3349 179.8332 -0.4344 179.9555 -0.1303 -0.2752 179.639 -0.0935 179.9318 179.8897 -0.085 -59.5215 120.7429 62.0422 -117.6934 -178.8404 1.424 -62.2281 177.3299 57.8012 177.4163 56.9743 -62.5544 57.7553 -62.6867 177.7846 -177.7281 61.8255 -58.2035 -57.2344 -177.6808 62.2902 62.4556 -57.9908 -178.0198 179.8423 -0.1386 -0.0748 179.9443 -179.8265 0.1467 0.0858 -179.9411 0.0122 -179.9709 179.9931 0.0101 -0.035 179.9408 179.9923 -0.0318 -179.9343 0.0491 0.0399 -179.9766 179.9457 -0.0306 -0.0284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:8,9,11,12,14,15,6,10,13,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s1s4s6;s6;s6;s4;s10;s10;s5;s11s13;s12s13;s6;s8;s8;s8;s9;s9;s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.492809 0.000000 6.835966 2.162169 0.000000 2.304116 6.325782 6.350327 0.000000 6.549853 1.222572 1.221495 5.675479 0.000000 2.441357 8.790455 8.637621 2.477781 8.078803 0.000000 1.209071 7.455041 7.148324 1.429464 6.659375 1.535427 0.000000 2.856228 9.833718 9.470643 3.689056 9.034228 1.527732 2.486937 0.000000 3.187957 9.359849 9.226233 3.272184 8.669335 1.529076 2.476914 2.535950 0.000000 2.905131 4.946565 4.948247 1.418566 4.258089 3.847513 2.542610 4.939013 4.549433 0.000000 4.304968 4.120524 4.722858 2.422679 3.755953 4.871366 3.784885 6.075925 5.494442 1.418465 0.000000 2.790732 4.724330 4.128224 2.481871 3.759477 4.539634 3.027940 5.371707 5.221262 1.411149 2.452118 0.000000 5.189386 2.305788 2.307098 4.207979 1.467629 6.616573 5.214981 7.602649 7.231323 2.790460 2.416993 2.419583 0.000000 5.264638 2.734145 3.574554 3.699120 2.484483 6.175893 4.963232 7.315871 6.775213 2.427652 1.387481 2.816450 1.407098 0.000000 4.122278 3.576262 2.741479 3.737071 2.487391 5.917984 4.414035 6.743658 6.555809 2.421644 2.813024 1.387898 1.407713 2.445667 0.000000 3.295203 8.788291 8.885777 2.564589 8.202461 1.118966 2.196944 2.160377 2.170821 3.967119 4.727770 4.919686 6.739405 6.092881 6.242163 0.000000 3.103032 9.697946 9.335874 3.822199 8.908019 2.187192 2.791356 1.096681 3.496666 4.958483 6.052491 5.358201 7.508834 7.241330 6.673133 2.484217 0.000000 3.903512 10.818007 10.529640 4.570275 10.057055 2.180780 3.457368 1.096094 2.767760 5.894899 6.951080 6.419168 8.611979 8.240914 7.798451 2.543666 1.770639 0.000000 2.599145 9.990517 9.399090 4.086163 9.093016 2.185091 2.697691 1.101135 2.845139 5.183809 6.457026 5.345769 7.704137 7.604565 6.689033 3.091844 1.765171 1.770787 0.000000 4.173718 10.360523 10.298891 4.215988 9.710265 2.178231 3.450620 2.796697 1.097575 5.550191 6.411979 6.288185 8.265177 7.731178 7.628803 2.518525 3.787804 2.579154 3.219799 0.000000 3.570066 8.824379 8.860225 3.083957 8.223504 2.193376 2.746993 3.500255 1.095722 4.241281 4.990457 5.051827 6.813384 6.249346 6.297871 2.532032 4.353077 3.788095 3.846543 1.768401 0.000000 3.027683 9.576434 9.218322 3.749096 8.788960 2.187468 2.733767 2.804916 1.099826 4.861149 5.949386 5.258515 7.394098 7.129256 6.564908 3.101360 3.832228 3.104952 2.671023 1.763669 1.770100 0.000000 3.193920 6.643347 6.966069 1.024316 6.157710 2.567272 2.112743 3.915612 3.269943 2.078137 2.534489 3.366846 4.716000 3.918379 4.499531 2.240150 4.064567 4.623835 4.526982 4.048123 2.929422 3.996056 0.000000 4.836467 4.777792 5.679717 2.644560 4.626412 4.861029 4.073364 6.154513 5.432488 2.184567 1.088070 3.441494 3.402055 2.143645 3.901092 4.493455 6.152064 6.910814 6.692351 6.227261 4.843825 6.057063 2.309264 0.000000 2.073834 5.694551 4.799519 2.739173 4.643159 4.246574 2.722711 4.847487 4.924329 2.181304 3.448935 1.098203 3.416854 3.914647 2.157513 4.839669 4.870636 5.919786 4.630074 5.991668 4.949834 4.782957 3.746837 4.353203 0.000000 6.313366 2.420631 3.901656 4.586154 2.689521 7.034058 5.923396 8.224658 7.595654 3.430251 2.165110 3.912848 2.167612 1.096624 3.433171 6.833434 8.135193 9.104074 8.585044 8.499137 6.989220 8.021905 4.623976 2.485241 5.011048 0.000000 4.569741 3.907344 2.431848 4.640485 2.694824 6.630171 5.096465 7.308105 7.246969 3.423036 3.909912 2.164046 2.168936 3.433758 1.097098 7.067964 7.224321 8.386027 7.109468 8.333855 7.065956 7.118605 5.480951 4.997950 2.495975 4.328296 0.000000 2.1027481 0.2250288 0.2110384 -10.02713 -9.98288 -9.96199 -9.93660 -9.93642 -9.93488 -9.93224 -9.92126 -9.90525 -9.89516 -1.16406 -1.00796 -0.99276 -0.88625 -0.81522 -0.75694 -0.73434 -0.71121 -0.65323 -0.63834 -0.59646 -0.58431 -0.54366 -0.53208 -0.50860 -0.49514 -0.48452 -0.47154 -0.44718 -0.42574 -0.42080 -0.41924 -0.41200 -0.40673 -0.38923 -0.37786 -0.37557 -0.35890 -0.34633 -0.33643 -0.33084 -0.32104 -0.31466 -0.30061 -0.26936 -0.25629 -0.25406 -0.23424 -0.23154 -0.22410 -0.11621 -0.06094 -0.05578 -0.01399 0.02803 0.06973 0.08279 0.09033 0.09867 0.10353 0.10897 0.12392 0.13082 0.14013 0.14358 0.15464 0.15904 0.16020 0.16895 0.17740 0.17873 0.19097 0.20048 0.20735 0.22313 0.23997 0.24852 0.25530 0.25840 0.26803 0.27338 0.27940 0.29218 0.29840 0.30688 0.31714 0.32510 0.32657 0.32812 0.33143 0.34653 0.35259 0.35828 0.37951 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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 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 -18.78802 -18.78774 -18.76707 -14.21365 -14.06164 -10.02713 -9.98288 -9.96199 -9.93660 -9.93642 -9.93488 -9.93224 -9.92126 -9.90525 -9.89516 -1.16406 -1.00796 -0.99276 -0.88625 -0.81522 -0.75694 -0.73434 -0.71121 -0.65323 -0.63834 -0.59646 -0.58431 -0.54366 -0.53208 -0.50860 -0.49514 -0.48452 -0.47154 -0.44718 -0.42574 -0.42080 -0.41924 -0.41200 -0.40673 -0.38923 -0.37786 -0.37557 -0.35890 -0.34633 -0.33643 -0.33084 -0.32104 -0.31466 -0.30061 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0.000000 7.005559 2.283162 0.000000 2.349125 6.397420 6.425400 0.000000 6.686038 1.294402 1.293086 5.700297 0.000000 2.455142 8.872857 8.740989 2.480137 8.125198 0.000000 1.263900 7.549726 7.251815 1.405802 6.710674 1.537958 0.000000 3.017450 9.773973 9.523894 3.555706 8.982455 1.550368 2.518826 0.000000 3.033162 9.726431 9.483268 3.528675 8.938886 1.551250 2.515902 2.556803 0.000000 2.986919 5.026085 5.026839 1.415471 4.286370 3.856890 2.545531 4.829515 4.796415 0.000000 4.390165 4.173202 4.799505 2.427103 3.770276 4.867210 3.780800 5.876850 5.835417 1.425828 0.000000 2.901742 4.813607 4.187300 2.495623 3.784303 4.589596 3.075198 5.401710 5.374284 1.425016 2.465255 0.000000 5.314044 2.376278 2.376796 4.224810 1.475658 6.653176 5.254874 7.535777 7.494773 2.810712 2.423293 2.437885 0.000000 5.385350 2.772212 3.651342 3.722637 2.490943 6.198287 4.991265 7.162813 7.118357 2.457425 1.401685 2.848015 1.413833 0.000000 4.255490 3.653897 2.782411 3.761772 2.495200 5.980488 4.476347 6.776854 6.743806 2.445860 2.825303 1.405226 1.412643 2.465092 0.000000 3.341152 8.785156 8.939782 2.514677 8.181819 1.110087 2.181441 2.178367 2.178505 3.919332 4.639252 4.935884 6.710912 6.031560 6.260421 0.000000 3.359847 9.434497 9.272954 3.537833 8.694853 2.213233 2.805151 1.105064 3.529466 4.691254 5.622828 5.311286 7.280018 6.866335 6.611815 2.526572 0.000000 4.033906 10.753214 10.587002 4.456651 10.006247 2.191444 3.483874 1.104627 2.778973 5.797049 6.758310 6.455006 8.548398 8.089160 7.836650 2.532946 1.790905 0.000000 2.740958 10.011449 9.506625 3.993551 9.108194 2.186054 2.737137 1.103733 2.818123 5.123266 6.329187 5.410507 7.699805 7.525284 6.769301 3.093377 1.788707 1.793532 0.000000 4.046945 10.708833 10.550071 4.434295 9.966353 2.192396 3.482048 2.781503 1.104597 5.768717 6.720872 6.431989 8.511472 8.048475 7.807871 2.531679 3.794552 2.545978 3.150749 0.000000 3.380531 9.347210 9.197755 3.489245 8.614435 2.214140 2.798243 3.529490 1.105146 4.630143 5.546524 5.259903 7.204098 6.784398 6.550099 2.528228 4.394536 3.793763 3.840283 1.790863 0.000000 2.760967 9.967238 9.468372 3.971231 9.067555 2.186613 2.736349 2.815882 1.103776 5.094163 6.292585 5.385588 7.661972 7.484998 6.738693 3.093492 3.839589 3.143857 2.627202 1.793529 1.788893 0.000000 3.220122 6.700071 7.040488 1.023273 6.175973 2.535062 2.064811 3.661724 3.626995 2.073687 2.535216 3.378881 4.726863 3.934206 4.519467 2.112436 3.590557 4.388886 4.342247 4.358403 3.528999 4.314123 0.000000 4.898702 4.829445 5.770127 2.639685 4.651697 4.823589 4.042111 5.862972 5.820293 2.189262 1.096967 3.458865 3.418966 2.163341 3.922265 4.351080 5.583994 6.619435 6.486561 6.579723 5.505988 6.449515 2.297275 0.000000 2.180279 5.787941 4.856988 2.737876 4.672285 4.304892 2.777656 4.980211 4.963858 2.176942 3.449085 1.090734 3.435206 3.938599 2.179741 4.883557 5.006272 6.051265 4.787639 6.038371 4.974455 4.773250 3.743893 4.353894 0.000000 6.428441 2.427175 3.973939 4.609981 2.689726 7.046952 5.943694 8.024968 7.977092 3.458523 2.184372 3.940436 2.170777 1.092773 3.446100 6.753679 7.681451 8.900968 8.466971 8.856163 7.593641 8.423494 4.642835 2.516407 5.031116 0.000000 4.712954 3.977833 2.438410 4.667850 2.693133 6.711070 5.175968 7.415685 7.386117 3.445835 3.918135 2.179795 2.167505 3.445011 1.093195 7.113027 7.281494 8.497917 7.262699 8.472281 7.225887 7.235088 5.502214 5.015091 2.532692 4.331376 0.000000 2.0476358 0.2182758 0.2062156 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= 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5741 LenP2D= 19202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.74D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.026618067719 -722.041818444829 -0.015200377110 -719.540264151000 2.501554293829 -722.230499118835 -2.690234967835 -722.395275247073 -0.164776128238 -722.425728621197 -0.030453374124 -722.448688179992 -0.022959558795 -722.458123128561 -0.009434948568 -722.460330282596 -0.002207154036 -722.460488304719 -0.000158022123 -722.460519870044 -0.000031565325 -722.460555711708 -0.000035841664 -722.460579410745 -0.000023699037 -722.460584760690 -0.000005349945 -722.460647085945 -0.000062325256 -722.460646861232 0.000000224713 -722.460647205057 -0.000000343825 -722.460647246441 -0.000000041384 -722.460647304311 -0.000000057870 -722.460647310937 -0.000000006625 -722.460647311266 -0.000000000330 -722.460647311315 -0.000000000049 -722.460647311296 0.000000000020 -722.460647311 23 7.199757220813e+02 -3.565736043050e+03 1.183985747109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.72705408e+00 -1.53931860e+00 2.43671515e-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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003898674 0.072953169 -0.013804946 0.056018511 -0.078010042 0.011799468 0.028621734 0.091333691 -0.015311916 -0.001386683 0.004572445 -0.001442178 -0.067262065 -0.011244681 0.002869528 0.003072339 -0.001165681 0.007407543 0.002702511 -0.079816267 0.017940616 -0.006085839 0.006537430 0.002155509 -0.006321896 -0.002210844 -0.009280838 -0.014136968 -0.008522809 0.000940415 -0.004783214 0.002223926 -0.000196283 -0.010866727 0.013766736 -0.002021563 -0.012921188 -0.000136551 0.000188947 0.014883195 -0.007620930 0.001035669 0.014913658 0.006748798 -0.001274149 0.002532327 0.004640077 -0.004036089 0.002042967 0.000237840 0.005174444 -0.005023630 -0.003616971 -0.000233263 0.001704296 0.000793738 -0.002414395 -0.004469415 -0.002471781 0.001477509 0.004254922 -0.004301605 -0.002767053 0.001068019 0.004021711 -0.000404126 -0.001980518 0.002332605 0.000449612 -0.002995130 -0.004697523 0.000801059 0.003304907 -0.006029933 0.000865079 -0.000542687 0.002205887 -0.000349184 -0.000242100 -0.002522435 0.000430585 0.091333691 0.021543901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -722.479897882254 -722.479926933908 -0.000029051654 -722.479926865149 0.000000068759 -722.479926991315 -0.000000126166 -722.479927024129 -0.000000032814 -722.479927051682 -0.000000027554 -722.479927053805 -0.000000002123 -722.479927053862 -0.000000000057 -722.479927053890 -0.000000000027 -722.479927054 9 7.191175808551e+02 -3.539534498191e+03 1.171448402287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 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 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 -18.794441 -18.794204 -18.763240 -14.205894 -14.073388 -10.028741 -9.991554 -9.974027 -9.944360 -9.943813 -9.940322 -9.940207 -9.930909 -9.903852 -9.903179 -1.102938 -0.977880 -0.947381 -0.893468 -0.816318 -0.754460 -0.733285 -0.713334 -0.659778 -0.634103 -0.602408 -0.588978 -0.547573 -0.538864 -0.513011 -0.484911 -0.468906 -0.463540 -0.448455 -0.425359 -0.418859 -0.417809 -0.411453 -0.408339 -0.388727 -0.378232 -0.375897 -0.356839 -0.342136 -0.337154 -0.336390 -0.318863 -0.315836 -0.296110 -0.265974 -0.257728 -0.252397 -0.233168 -0.230156 -0.227859 -0.134223 -0.069372 -0.067911 -0.021503 0.021054 0.057418 0.079960 0.081496 0.092343 0.099253 0.103099 0.106710 0.123953 0.136327 0.140277 0.144272 0.153832 0.157228 0.162727 0.166693 0.170469 0.174455 0.183347 0.203577 0.207122 0.222156 0.242355 0.244167 0.244682 0.262109 0.269033 0.272649 0.289440 0.297285 0.302194 0.316633 0.317156 0.318554 0.326762 0.329155 0.333036 0.342808 0.353084 0.368183 0.373685 0.378739 0.382935 0.394777 0.403610 0.417857 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|27 H 1S|2S 1.13251 0.85917 0.97405 0.85974 1.32121 1.03759 1.02060 0.44322 0.22682 0.36561 1.13276 0.85883 0.99039 0.92985 1.20411 1.04189 1.04071 0.36633 0.28955 0.36387 1.13276 0.85883 0.99092 0.92987 1.31874 0.93437 1.03302 0.42632 0.22965 0.35845 1.15917 0.83107 0.82660 0.75005 0.97012 1.00745 1.13649 0.12459 0.20123 0.45135 1.15966 0.83047 0.89420 0.64690 1.00410 0.94470 0.96004 0.17424 0.07843 0.28657 1.17433 0.81411 0.72458 0.59886 0.85152 0.89254 0.87512 0.08289 0.13929 0.07028 1.17460 0.81399 0.79233 0.27178 0.89476 0.83739 0.72981 0.06989 0.04758 0.14327 1.17426 0.81435 0.72611 0.69326 0.89676 0.91421 0.89251 0.19111 0.19362 0.17969 1.17426 0.81435 0.72622 0.69303 0.90383 0.93845 0.86065 0.20017 0.23454 0.12966 1.17443 0.81407 0.77040 0.31584 0.82059 0.93756 0.80168 -0.10583 -0.18293 0.14844 1.17433 0.81410 0.74612 0.56667 0.91745 0.90694 0.80643 0.10850 0.14215 0.24508 1.17434 0.81407 0.75159 0.56756 0.93642 0.91028 0.78034 0.04202 0.11614 0.21898 1.17437 0.81403 0.76651 0.35896 0.77662 0.93980 0.86542 -0.07261 -0.19326 0.17784 1.17439 0.81406 0.75626 0.55325 0.93861 0.91412 0.76106 0.11057 0.12092 0.20140 1.17439 0.81401 0.75552 0.57679 0.92572 0.93044 0.75470 0.08806 0.13908 0.20603 0.51811 0.28001 0.51082 0.27067 0.51015 0.26987 0.50688 0.24536 0.51012 0.26911 0.51085 0.27103 0.50699 0.24561 0.49549 0.19486 0.51399 0.25378 0.50298 0.17856 0.50646 0.20572 0.50615 0.20648 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.240519 -0.218293 -0.212923 -0.458120 0.020679 -0.223514 0.224611 -0.675880 -0.675165 0.505766 -0.427774 -0.311747 0.392324 -0.344632 -0.364737 0.201880 0.218502 0.219982 0.247759 0.220762 0.218121 0.247401 0.309649 0.232230 0.318457 0.287811 0.287370 0.00000 -2.73833559e+00 -1.59537372e+00 4.51582468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9602 -4.0550 1.1478 8.1366 -109.3266 -85.5072 -88.6131 5.8137 -2.1985 -0.9065 -14.8444 8.9751 5.8692 5.8137 -2.1985 -0.9065 -188.6426 -8.2570 5.5629 11.4540 -29.2010 6.3550 14.9323 1.7977 8.3477 0.2301 -6392.1474 -506.4746 -297.2383 -22.7196 -88.0687 -31.7239 28.0949 -74.2766 49.5988 -1102.4533 -994.8702 -137.8600 42.4597 -25.4296 -9.2890 0 -722.4799271 6.208E-9 9.616E-6 -11.0364144,6.6727883,4.3636261,4.3223313,-1.6345553,-0.6739724 C01 [X(C10H12N2O3)] -2.7383356 -1.5953737 0.4515825 @ 0.000012700 -0.000017437 0.000013938 -0.000002298 -0.000001211 -0.000005517 0.000001179 -0.000007319 0.000001702 -0.000010552 -0.000001769 0.000005606 -0.000027925 -0.000011261 0.000007023 0.000002178 0.000009068 -0.000004168 -0.000011183 0.000032334 -0.000011583 -0.000008840 -0.000013944 -0.000014829 0.000023372 -0.000005175 0.000011869 0.000013914 -0.000000017 -0.000010411 0.000002438 -0.000008859 -0.000004825 0.000005133 0.000000930 0.000007279 0.000035594 0.000000710 -0.000003385 -0.000012157 -0.000008348 0.000001046 -0.000007896 0.000002149 0.000003807 -0.000004044 0.000000287 0.000000702 0.000004640 0.000007218 -0.000000037 0.000006901 -0.000000897 0.000004743 0.000002847 0.000001060 0.000005794 -0.000010057 0.000010752 -0.000006625 -0.000009424 0.000011113 0.000002625 -0.000007473 0.000007926 -0.000002844 0.000002290 -0.000001081 0.000000633 -0.000003969 0.000000238 -0.000005091 -0.000003297 -0.000001833 0.000002852 0.000001865 -0.000001504 -0.000004318 0.000004064 -0.000003132 0.000004011 196.11859999999996 AuxInfo=1/0/N:8,9,11,12,14,15,6,10,13,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s1s4s6;s6;s6;s4;s10;s10;s5;s11s13;s12s13;s6;s8;s8;s8;s9;s9;s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000225837 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:8,9,11,12,14,15,6,10,13,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s1s4s6;s6;s6;s4;s10;s10;s5;s11s13;s12s13;s6;s8;s8;s8;s9;s9;s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14144.inp" -scrdir="/scratch/" chk=000225837-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 000225837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000187 0.000039 0.093388 0.032583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.003553e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.4885507535 174 408 174 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 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 0 196.11859999999996 AuxInfo=1/0/N:8,9,11,12,14,15,6,10,13,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s1s4s6;s6;s6;s4;s10;s10;s5;s11s13;s12s13;s6;s8;s8;s8;s9;s9;s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.685523 0.000000 7.005559 2.283162 0.000000 2.349125 6.397420 6.425400 0.000000 6.686039 1.294402 1.293087 5.700297 0.000000 2.455141 8.872857 8.740989 2.480137 8.125197 0.000000 1.263899 7.549727 7.251816 1.405803 6.710675 1.537957 0.000000 3.017450 9.773974 9.523894 3.555707 8.982456 1.550368 2.518826 0.000000 3.033162 9.726432 9.483268 3.528676 8.938886 1.551250 2.515902 2.556803 0.000000 2.986919 5.026086 5.026840 1.415470 4.286371 3.856889 2.545531 4.829515 4.796415 0.000000 4.390165 4.173203 4.799505 2.427102 3.770276 4.867210 3.780801 5.876850 5.835417 1.425828 0.000000 2.901742 4.813607 4.187300 2.495623 3.784303 4.589596 3.075198 5.401710 5.374284 1.425017 2.465255 0.000000 5.314044 2.376279 2.376796 4.224810 1.475658 6.653176 5.254875 7.535777 7.494772 2.810713 2.423294 2.437884 0.000000 5.385350 2.772212 3.651342 3.722637 2.490943 6.198287 4.991266 7.162813 7.118357 2.457425 1.401685 2.848015 1.413833 0.000000 4.255490 3.653898 2.782411 3.761772 2.495201 5.980487 4.476347 6.776854 6.743805 2.445861 2.825303 1.405226 1.412643 2.465092 0.000000 3.341152 8.785157 8.939783 2.514677 8.181820 1.110088 2.181442 2.178367 2.178505 3.919332 4.639252 4.935884 6.710912 6.031560 6.260421 0.000000 3.359848 9.434497 9.272955 3.537834 8.694854 2.213234 2.805151 1.105064 3.529466 4.691254 5.622829 5.311286 7.280018 6.866335 6.611816 2.526573 0.000000 4.033906 10.753215 10.587003 4.456652 10.006248 2.191445 3.483874 1.104628 2.778973 5.797049 6.758310 6.455007 8.548398 8.089161 7.836651 2.532946 1.790906 0.000000 2.740958 10.011449 9.506626 3.993552 9.108195 2.186054 2.737137 1.103733 2.818123 5.123266 6.329187 5.410507 7.699805 7.525284 6.769301 3.093377 1.788707 1.793532 0.000000 4.046945 10.708834 10.550072 4.434296 9.966354 2.192397 3.482048 2.781503 1.104598 5.768717 6.720873 6.431989 8.511473 8.048476 7.807871 2.531679 3.794552 2.545978 3.150749 0.000000 3.380530 9.347210 9.197755 3.489245 8.614435 2.214140 2.798242 3.529490 1.105146 4.630143 5.546524 5.259904 7.204098 6.784398 6.550099 2.528227 4.394536 3.793763 3.840282 1.790863 0.000000 2.760966 9.967239 9.468372 3.971232 9.067556 2.186613 2.736348 2.815882 1.103776 5.094163 6.292585 5.385588 7.661971 7.484998 6.738693 3.093492 3.839590 3.143857 2.627202 1.793529 1.788893 0.000000 3.220121 6.700072 7.040488 1.023273 6.175974 2.535061 2.064811 3.661724 3.626994 2.073687 2.535216 3.378881 4.726863 3.934207 4.519467 2.112436 3.590558 4.388886 4.342246 4.358404 3.528998 4.314123 0.000000 4.898702 4.829445 5.770128 2.639684 4.651698 4.823588 4.042112 5.862972 5.820293 2.189262 1.096967 3.458865 3.418966 2.163342 3.922266 4.351080 5.583995 6.619435 6.486561 6.579723 5.505988 6.449514 2.297275 0.000000 2.180280 5.787941 4.856988 2.737876 4.672286 4.304892 2.777657 4.980212 4.963857 2.176942 3.449084 1.090734 3.435205 3.938599 2.179741 4.883557 5.006273 6.051266 4.787639 6.038372 4.974455 4.773250 3.743893 4.353894 0.000000 6.428440 2.427176 3.973940 4.609980 2.689726 7.046952 5.943694 8.024968 7.977091 3.458523 2.184372 3.940436 2.170777 1.092773 3.446100 6.753679 7.681451 8.900968 8.466971 8.856163 7.593641 8.423494 4.642835 2.516407 5.031116 0.000000 4.712954 3.977834 2.438411 4.667849 2.693133 6.711069 5.175968 7.415685 7.386116 3.445835 3.918135 2.179794 2.167504 3.445010 1.093195 7.113027 7.281494 8.497917 7.262699 8.472281 7.225887 7.235088 5.502214 5.015091 2.532692 4.331376 0.000000 C10H12N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:8,9,11,12,14,15,6,10,13,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s1s4s6;s6;s6;s4;s10;s10;s5;s11s13;s12s13;s6;s8;s8;s8;s9;s9;s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0476356 0.2182757 0.2062156 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5741 LenP2D= 19202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.74D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.025094094763 -722.047420658538 -0.022326563775 -719.597343572388 2.450077086150 -722.216407002160 -2.619063429772 -722.367148451397 -0.150741449236 -722.090024812569 0.277123638828 -722.420388875863 -0.330364063294 -722.467464184651 -0.047075308787 -722.476297652057 -0.008833467406 -722.479755189509 -0.003457537452 -722.479818894118 -0.000063704609 -722.479826354406 -0.000007460288 -722.479907265599 -0.000080911193 -722.479847087774 0.000060177825 -722.479912116599 -0.000065028825 -722.479915798368 -0.000003681768 -722.479916288884 -0.000000490516 -722.479916362205 -0.000000073322 -722.479916382130 -0.000000019925 -722.479916383177 -0.000000001048 -722.479916383377 -0.000000000200 -722.479916383384 -0.000000000007 -722.479916383379 0.000000000005 -722.479916383 23 7.191176418262e+02 -3.539534541285e+03 1.171448432322e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595592. 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= 15225 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= 7.79D-15 1.19D-09 XBig12= 7.68D+02 2.40D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 5.43D+02 5.38D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 1.12D+00 1.32D-01. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 8.18D-04 4.58D-03. 58 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 1.77D-07 4.28D-05. 13 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 1.96D-11 6.85D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 4.88D-15 8.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 397 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.526 0.407 132.227 0.264 -0.285 72.307 450.811 10.611 348.577 0.883 -1.431 105.065 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1139.800S Sat Dec 9 10:05:32 2017 -18.79443 -18.79420 -18.76324 -14.20589 -14.07339 -10.02874 -9.99155 -9.97403 -9.94436 -9.94381 -9.94032 -9.94021 -9.93091 -9.90385 -9.90318 -1.10294 -0.97788 -0.94738 -0.89347 -0.81632 -0.75446 -0.73329 -0.71333 -0.65978 -0.63410 -0.60241 -0.58898 -0.54757 -0.53886 -0.51301 -0.48491 -0.46891 -0.46354 -0.44845 -0.42536 -0.41886 -0.41781 -0.41145 -0.40834 -0.38873 -0.37823 -0.37589 -0.35684 -0.34213 -0.33715 -0.33639 -0.31886 -0.31584 -0.29611 -0.26597 -0.25773 -0.25239 -0.23316 -0.23016 -0.22786 -0.13422 -0.06937 -0.06792 -0.02151 0.02105 0.05742 0.07996 0.08150 0.09234 0.09926 0.10309 0.10671 0.12395 0.13633 0.14028 0.14428 0.15383 0.15724 0.16272 0.16670 0.17047 0.17445 0.18335 0.20357 0.20713 0.22218 0.24236 0.24419 0.24467 0.26212 0.26901 0.27265 0.28948 0.29728 0.30216 0.31664 0.31716 0.31855 0.32677 0.32915 0.33303 0.34280 0.35312 0.36820 0.37374 0.37869 0.38299 0.39478 0.40361 0.41787 0.42568 0.45298 0.45748 0.46341 0.47026 0.48542 0.50312 0.52994 0.53109 0.53875 0.58087 0.58917 0.59868 0.60613 0.63037 0.64512 0.66147 0.67930 0.69627 0.72924 0.73825 0.75666 0.76492 0.80761 0.81132 0.83495 0.87971 0.89062 0.89496 0.91705 0.93290 0.94677 0.94995 0.96556 1.01003 1.02984 1.04370 1.06823 1.08680 1.09984 1.12438 1.13884 1.15617 1.19001 1.21675 1.25659 1.29802 1.32962 1.37437 1.43286 1.46115 1.54584 1.72982 1.75117 22.25191 22.40654 22.52062 22.54343 22.56445 22.59259 22.60258 22.63794 22.68532 22.74238 31.34775 31.47314 41.45362 41.54935 41.56123 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.240521 -0.218301 -0.212937 -0.458208 0.020716 -0.223383 0.224613 -0.675898 -0.675145 0.505852 -0.427739 -0.311864 0.392214 -0.344595 -0.364693 0.201857 0.218502 0.219982 0.247768 0.220759 0.218116 0.247398 0.309655 0.232221 0.318478 0.287781 0.287373 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 N N C C C C C C C C C C -0.240521 -0.218301 -0.212937 -0.148553 0.020716 -0.021526 0.224613 0.010354 0.011128 0.505852 -0.195518 0.006613 0.392214 -0.056813 -0.077320 0.00000 -2.74616922e+00 1.64517374e+00 -9.54751376e-04 2.47525563e+02 4.07370212e-01 1.32227422e+02 2.63755919e-01 -2.85169588e-01 7.23066839e+01 -8.1152 -6.7063 -0.0006 -0.0004 0.0006 7.0494 21.3995 43.7267 56.8467 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 20.4552 43.6655 56.8449 78.6984 97.2292 139.7573 204.9199 209.7842 217.3813 241.5845 249.7096 301.2982 327.9228 337.6947 373.0076 416.3189 451.7280 508.0920 508.2163 617.1561 634.3471 665.8942 668.1106 668.1679 722.0259 741.2880 767.1064 821.5449 836.7594 869.2626 881.5109 922.5565 926.8434 964.2305 978.8972 998.8560 1012.4890 1094.6958 1095.8256 1104.6524 1117.8159 1133.5952 1176.5341 1185.2785 1224.9158 1266.9070 1284.8040 1294.8944 1341.0258 1356.5758 1376.9469 1387.0897 1396.8575 1426.4486 1463.7741 1471.8831 1478.1428 1484.6430 1492.0074 1501.6474 1595.8847 1612.2622 1632.0761 2967.1245 2986.0399 2988.0694 3081.3692 3085.5872 3095.3642 3100.5967 3126.2577 3178.5113 3185.6608 3202.1601 3522.5202 3.4183 4.2417 10.0263 5.7130 5.1353 5.4161 3.3381 1.0898 5.2912 3.4063 1.2808 3.3259 5.1095 4.8967 4.2774 3.0112 4.0543 4.4901 4.0432 5.7106 6.6124 1.2662 3.7262 3.4050 6.1142 4.6527 8.3083 5.6612 1.3801 4.1131 1.5111 1.1516 2.8773 1.4769 1.3444 3.0977 1.3186 1.8122 2.2954 2.5110 1.3211 2.7226 1.5053 1.7829 4.6465 2.0727 1.3716 1.4381 1.8871 4.0121 1.1859 4.0657 1.2900 5.1755 1.0436 1.0497 1.0526 2.3698 1.0586 2.4153 7.2946 5.4709 5.1215 1.0831 1.0348 1.0364 1.1009 1.1000 1.1010 1.1002 1.0909 1.0907 1.0945 1.0960 1.0762 0.0008 0.0048 0.0191 0.0208 0.0286 0.0623 0.0826 0.0283 0.1473 0.1171 0.0471 0.1779 0.3237 0.3290 0.3506 0.3075 0.4874 0.6829 0.6153 1.2815 1.5677 0.3308 0.9800 0.8956 1.8780 1.5064 2.8805 2.2513 0.5693 1.8312 0.6918 0.5775 1.4563 0.8090 0.7590 1.8209 0.7964 1.2795 1.6240 1.8053 0.9726 2.0614 1.2277 1.4758 4.1076 1.9601 1.3340 1.4207 1.9995 4.3503 1.3248 4.6088 1.4830 6.2047 1.3175 1.3398 1.3550 3.0776 1.3885 3.2090 10.9460 8.3787 8.0376 5.6183 5.4363 5.4521 6.1584 6.1702 6.2154 6.2320 6.2816 6.4922 6.5445 6.6215 7.8679 0.3245 0.0589 5.5626 1.1549 1.0970 0.2219 2.6434 0.5660 0.1574 4.6060 3.1368 10.3397 0.0580 0.0657 6.2476 0.0002 0.3340 8.6361 10.7887 0.7550 1.7365 24.2285 47.3150 8.2214 2.2581 7.5700 17.1931 3.5819 29.2316 7.1603 69.7340 7.5367 22.6544 0.3658 0.8618 0.1039 0.2893 31.3167 5.8306 0.5045 17.8987 248.1073 207.0208 0.3094 428.6616 38.2445 0.0807 51.5073 7.8779 89.5344 14.8203 209.3147 88.8974 29.2178 5.5441 3.5761 23.6630 0.5688 25.4033 435.6364 58.8576 166.1705 82.8838 37.6070 33.0249 24.6926 20.5202 52.5618 2.4061 35.1976 12.7551 2.2614 2.8396 5.3007 18.2681 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.10 0.15 0.16 -0.13 -0.16 -0.16 -0.12 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.18 0.28 0.25 -0.03 0.16 0.18 -0.21 0.13 0.16 -0.26 -0.17 -0.19 -0.20 -0.29 -0.26 -0.01 -0.14 -0.17 -0.26 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