Gaussian 09 GINC-KIMIK2024 CBGUSER 000242450 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1801999999999 0 1 AuxInfo=1/0/N:15,14,7,8,10,11,9,13,12,6,5,4,3,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:26SOO1NN2N2CCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s4;s4s7;s4s5;s9;s6s10;s1s5s6;s2s3s11;s1;s2;s7;s7;s8;s8;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30891.inp" -scrdir="/scratch/" chk=000242450.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 000242450 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 14 14 14 15 15 15 12 14 13 15 13 7 8 9 9 12 11 12 8 16 17 18 19 10 11 20 13 21 22 23 24 25 26 1.7522 1.799 1.3694 1.4558 1.2042 1.491 1.4937 1.423 1.3723 1.3642 1.3591 1.3679 1.5168 1.0957 1.0944 1.0925 1.0961 1.4175 1.3975 1.0873 1.5092 1.0979 1.0995 1.0979 1.0957 1.0945 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 7 8 9 11 4 4 8 8 16 4 4 7 7 18 4 4 5 9 9 11 6 6 10 1 1 5 2 2 3 1 1 1 21 21 22 2 2 2 24 24 25 1 2 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 9 9 12 12 16 17 16 17 17 18 19 18 19 19 5 10 10 11 20 20 10 13 13 5 6 6 3 11 11 21 22 23 22 23 23 24 25 26 25 26 26 103.9302 116.4475 121.991 121.5153 116.6983 115.7336 114.8567 120.5517 120.5987 120.6063 111.512 120.893 114.8796 120.4123 120.5431 111.5559 118.6035 119.6101 121.4714 116.6116 121.0938 122.2801 123.5236 115.7961 120.6575 119.6369 114.4272 125.9324 123.8154 108.3846 127.7566 112.0695 112.1041 107.7552 107.2826 108.875 108.6737 102.2705 110.2759 108.838 112.1705 111.892 111.0205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 15 15 13 13 13 9 9 9 9 7 7 8 8 12 12 9 9 12 12 11 11 16 16 17 17 4 4 5 5 9 9 20 20 6 6 10 10 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 14 14 14 13 13 15 15 15 7 7 8 8 9 9 9 9 9 9 12 12 11 11 12 12 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 5 6 21 22 23 3 11 24 25 26 16 17 18 19 5 10 5 10 4 10 1 6 10 13 1 5 18 19 18 19 11 20 11 20 6 13 6 13 2 3 2 3 -2.2462 178.3974 64.1912 -56.5172 -176.0491 -3.9247 178.3072 171.0678 51.5925 -70.4182 136.7236 -1.2412 2.4458 -136.0947 -35.7366 150.6124 -109.136 77.213 -171.5182 2.0094 178.8863 -1.8373 0.2722 -177.9988 -179.9819 0.7089 -147.2209 0.027 0.4292 147.6771 172.3049 -6.3426 -1.1588 -179.8064 -0.0366 178.1538 178.5935 -3.2161 -88.9345 93.411 92.7411 -84.9135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34277 LenC2= 6039 LenP2D= 19721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.76D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00384 0.00591 0.00616 0.01028 0.01477 0.01935 0.01988 0.02016 0.02078 0.02110 0.02204 0.02273 0.02397 0.03380 0.03692 0.04393 0.05128 0.06298 0.09731 0.09973 0.10226 0.10412 0.10683 0.10860 0.12197 0.14341 0.15437 0.15967 0.16006 0.16015 0.16043 0.16086 0.16531 0.17184 0.21483 0.22687 0.24121 0.24826 0.24967 0.25013 0.25088 0.25204 0.25348 0.26302 0.26407 0.27086 0.28885 0.30121 0.32338 0.33002 0.33745 0.33929 0.33932 0.34120 0.34152 0.34165 0.34285 0.34306 0.34447 0.34638 0.35211 0.38606 0.40654 0.41603 0.44329 0.48875 0.49424 0.50039 0.51691 0.52647 0.90651 RFO step: Lambda=-1.05321214D-07. 1 2 0.00112309 0.00000089 0.00000163 0.00000150 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 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 3.43423 3.55303 2.60906 2.80358 2.37672 2.79028 2.80637 2.63096 2.59132 2.57522 2.58731 2.57721 2.90735 2.06761 2.07168 2.07395 2.06777 2.69300 2.66319 2.06249 2.84963 2.07652 2.07637 2.08137 2.07535 2.08450 2.08449 1.75823 2.01195 2.20613 2.22404 2.02916 2.01095 2.02243 2.04572 2.08701 2.05867 2.01446 2.05367 2.02505 2.05034 2.08976 2.01579 2.05296 2.10883 2.11989 2.03798 2.13834 2.10683 2.14665 2.08529 2.05125 2.07438 1.98734 2.22144 2.15899 1.97381 2.15039 1.91952 1.91661 1.83832 1.91654 1.93531 1.93625 1.82318 1.92331 1.92417 1.94319 1.94366 1.90537 -0.02565 3.12224 1.09109 -1.01989 -3.10579 0.00067 -3.13948 -3.13443 1.05984 -1.04453 2.29836 -0.17655 0.16766 -2.32525 -0.75728 2.44244 -2.17158 1.02814 -3.05973 0.02334 3.12354 -0.02529 0.00815 -3.13257 -3.13886 0.00967 -2.59567 0.00217 0.01027 2.60811 3.07313 -0.05944 -0.00809 -3.14065 -0.00858 3.13215 3.12416 -0.01829 -0.03392 3.10910 3.10849 -0.03167 0.00003 -0.00002 0.00006 0.00000 0.00019 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00005 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00014 -0.00009 -0.00013 -0.00010 -0.00002 0.00000 -0.00009 0.00005 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00009 -0.00001 0.00011 0.00002 0.00001 0.00002 0.00000 0.00004 0.00002 -0.00003 -0.00001 0.00048 0.00024 -0.00001 0.00003 0.00007 0.00006 -0.00006 -0.00004 0.00001 0.00003 0.00010 -0.00007 -0.00005 0.00001 -0.00006 0.00001 0.00005 -0.00005 0.00014 -0.00008 0.00001 0.00005 -0.00006 0.00000 0.00001 -0.00002 -0.00005 0.00004 0.00001 0.00002 0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00023 -0.00013 -0.00010 -0.00009 -0.00010 0.00009 -0.00004 -0.00010 -0.00011 -0.00010 -0.00014 -0.00034 0.00072 0.00049 -0.00074 -0.00082 -0.00131 -0.00138 -0.00014 -0.00007 0.00024 0.00012 -0.00023 0.00004 -0.00008 0.00003 0.00016 -0.00005 -0.00002 -0.00023 -0.00004 -0.00002 -0.00011 -0.00009 0.00028 0.00000 0.00026 -0.00002 -0.00075 -0.00089 -0.00049 -0.00062 0.00001 -0.00008 0.00006 -0.00002 0.00013 0.00011 -0.00002 0.00007 0.00002 -0.00006 -0.00009 0.00006 -0.00006 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00006 0.00001 -0.00013 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00002 -0.00036 0.00005 -0.00004 -0.00005 0.00000 -0.00004 0.00014 -0.00003 -0.00010 -0.00010 0.00003 0.00016 -0.00003 -0.00004 0.00012 -0.00003 -0.00005 0.00004 0.00001 0.00008 -0.00001 -0.00006 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00005 0.00003 0.00003 -0.00005 -0.00003 -0.00002 0.00003 0.00003 -0.00002 0.00004 -0.00004 -0.00003 0.00072 0.00074 -0.00019 -0.00019 -0.00019 -0.00034 -0.00006 -0.00143 -0.00150 -0.00147 0.00051 0.00064 -0.00004 0.00032 -0.00063 -0.00145 -0.00036 -0.00118 -0.00049 0.00034 0.00026 0.00024 0.00046 0.00004 -0.00065 -0.00063 -0.00016 0.00013 -0.00004 0.00025 0.00038 0.00026 -0.00047 -0.00059 0.00005 0.00046 0.00017 0.00058 0.00112 0.00140 0.00072 0.00101 0.00001 -0.00010 0.00008 -0.00001 0.00026 0.00001 -0.00015 -0.00003 0.00000 -0.00006 -0.00017 0.00010 -0.00004 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00015 0.00000 -0.00002 0.00003 0.00002 0.00003 0.00001 0.00003 0.00003 -0.00005 -0.00005 0.00050 -0.00011 0.00004 -0.00002 0.00002 0.00006 -0.00011 0.00010 -0.00002 -0.00007 0.00000 -0.00004 0.00010 -0.00002 -0.00010 0.00013 0.00002 -0.00010 0.00018 -0.00008 0.00009 0.00004 -0.00013 0.00003 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00007 0.00005 0.00004 -0.00007 -0.00005 -0.00003 0.00006 0.00004 -0.00003 0.00002 -0.00006 -0.00004 0.00049 0.00061 -0.00029 -0.00028 -0.00029 -0.00025 -0.00010 -0.00153 -0.00161 -0.00158 0.00038 0.00030 0.00067 0.00081 -0.00138 -0.00228 -0.00166 -0.00256 -0.00063 0.00027 0.00050 0.00036 0.00022 0.00008 -0.00073 -0.00061 0.00000 0.00008 -0.00006 0.00003 0.00034 0.00024 -0.00059 -0.00069 0.00033 0.00047 0.00043 0.00056 0.00037 0.00052 0.00023 0.00038 3.43424 3.55293 2.60913 2.80357 2.37698 2.79029 2.80621 2.63093 2.59132 2.57515 2.58714 2.57731 2.90731 2.06762 2.07169 2.07397 2.06777 2.69299 2.66334 2.06249 2.84960 2.07655 2.07639 2.08140 2.07537 2.08453 2.08452 1.75819 2.01190 2.20663 2.22393 2.02921 2.01094 2.02245 2.04578 2.08690 2.05877 2.01445 2.05361 2.02505 2.05030 2.08986 2.01577 2.05286 2.10895 2.11991 2.03788 2.13852 2.10675 2.14674 2.08532 2.05112 2.07441 1.98734 2.22141 2.15896 1.97383 2.15039 1.91959 1.91667 1.83836 1.91647 1.93526 1.93622 1.82324 1.92336 1.92415 1.94321 1.94360 1.90533 -0.02516 3.12285 1.09080 -1.02017 -3.10608 0.00043 -3.13957 -3.13596 1.05823 -1.04611 2.29874 -0.17625 0.16833 -2.32444 -0.75866 2.44016 -2.17325 1.02558 -3.06036 0.02362 3.12404 -0.02492 0.00837 -3.13249 -3.13959 0.00906 -2.59568 0.00225 0.01021 2.60814 3.07347 -0.05920 -0.00868 -3.14134 -0.00825 3.13262 3.12458 -0.01773 -0.03356 3.10962 3.10873 -0.03128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000024 0.003824 0.001123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.799452e-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 4 5 5 6 6 7 7 7 8 8 9 10 10 11 14 14 14 15 15 15 12 14 13 15 13 7 8 9 9 12 11 12 8 16 17 18 19 10 11 20 13 21 22 23 24 25 26 1.8173 1.8802 1.3807 1.4836 1.2577 1.4766 1.4851 1.3922 1.3713 1.3627 1.3691 1.3638 1.5385 1.0941 1.0963 1.0975 1.0942 1.4251 1.4093 1.0914 1.508 1.0988 1.0988 1.1014 1.0982 1.1031 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 7 8 9 11 4 4 8 8 16 4 4 7 7 18 4 4 5 9 9 11 6 6 10 1 1 5 2 2 3 1 1 1 21 21 22 2 2 2 24 24 25 1 2 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 9 9 12 12 16 17 16 17 17 18 19 18 19 19 5 10 10 11 20 20 10 13 13 5 6 6 3 11 11 21 22 23 22 23 23 24 25 26 25 26 26 100.7394 115.2762 126.4019 127.4281 116.2626 115.2191 115.8769 117.2113 119.5768 117.9533 115.4202 117.6667 116.0268 117.4756 119.7343 115.4964 117.6261 120.827 121.4606 116.7678 122.5178 120.7124 122.994 119.4781 117.5279 118.853 113.8664 127.2794 123.7009 113.0909 123.2082 109.9804 109.8139 105.328 109.8098 110.8853 110.9389 104.4606 110.1978 110.2471 111.3367 111.3633 109.1694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 15 15 13 13 13 9 9 9 9 7 7 8 8 12 12 9 9 12 12 11 11 16 16 17 17 4 4 5 5 9 9 20 20 6 6 10 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 12 12 14 14 14 13 13 15 15 15 7 7 8 8 9 9 9 9 9 9 12 12 11 11 12 12 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 5 6 21 22 23 3 11 24 25 26 16 17 18 19 5 10 5 10 4 10 1 6 10 13 1 5 18 19 18 19 11 20 11 20 6 13 6 13 2 3 2 -1.4695 178.8913 62.5149 -58.4353 -177.9486 0.0386 -179.8788 -179.5896 60.7246 -59.8474 131.6864 -10.1155 9.6062 -133.2272 -43.3889 139.9415 -124.4225 58.9079 -175.3097 1.3376 178.9659 -1.4487 0.4669 -179.4832 -179.8433 0.5538 -148.7211 0.1246 0.5881 149.4338 176.0773 -3.4055 -0.4633 -179.9462 -0.4918 179.4592 179.001 -1.048 -1.9436 178.1385 178.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1801999999999 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 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 0.74104 1.22736 0.97757 1.00737 1.09111 0.80461 1.79382 1.79427 1.80896 0.21076 0.21113 0.20907 0.65345 0.65199 0.83658 0.34987 0.42240 0.86310 1.13238 0.85929 0.95532 0.86758 1.02005 1.24898 1.16515 0.18509 0.46480 0.33653 1.13247 0.85920 0.97729 0.83744 1.26221 1.01823 1.12494 0.37523 0.34568 0.25153 1.15960 0.83049 0.85791 0.82422 0.91050 0.96805 1.08834 0.03304 0.12055 0.35025 1.15967 0.83037 0.87906 0.73674 1.12458 0.92856 0.89723 0.24988 -0.11986 0.28997 1.15972 0.83033 0.88589 0.74729 1.01953 1.02947 0.88973 0.05245 0.07108 0.28130 1.17428 0.81432 0.75136 0.60405 0.79749 0.91211 0.93781 0.08172 0.13749 0.19197 1.17430 0.81430 0.75186 0.60943 0.84519 0.88126 0.91760 0.12805 0.12243 0.17973 1.17445 0.81408 0.78191 0.29417 0.90490 0.86150 0.77130 0.07389 -0.06663 0.19108 1.17426 0.81408 0.74831 0.50983 0.89203 0.94572 0.82097 0.04991 0.23216 0.23195 1.17437 0.81392 0.77522 0.34459 0.91612 0.88551 0.77833 -0.02262 -0.01731 0.20572 1.17437 0.81417 0.77645 0.53852 0.87806 0.90026 0.79837 0.27711 0.07067 0.24527 1.17451 0.81376 0.80488 0.24653 0.90782 0.75603 0.82642 0.10328 0.17293 0.07222 1.17418 0.81435 0.72580 0.80872 0.82174 0.95863 0.96084 0.12283 0.21949 0.25981 1.17433 0.81434 0.75479 0.66074 0.68275 0.97751 0.98960 0.05191 0.19033 0.19789 0.51353 0.24548 0.50970 0.23617 0.51273 0.24218 0.51439 0.24247 0.51107 0.22912 0.50678 0.22094 0.50467 0.21441 0.50627 0.24146 0.51442 0.24901 0.51279 0.24599 0.51340 0.24057 -2.7558 2.6411 1.1839 3.9964 -71.9253 -89.2137 -102.7393 3.8529 8.4765 -1.7121 16.0341 -1.2543 -14.7799 3.8529 8.4765 -1.7121 65.6690 129.8687 73.7479 -27.5663 38.5404 45.6882 -5.5220 38.1877 23.6387 7.3738 -2845.2555 -2038.3176 -339.6061 -131.9600 150.1538 -69.1778 -103.7445 122.4201 -89.0607 -816.3680 -660.1206 -433.2229 5.9558 30.6554 -69.5957 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 0 214.1801999999999 AuxInfo=1/0/N:15,14,7,8,10,11,9,13,12,6,5,4,3,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:26SOO1NN2N2CCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s4;s4s7;s4s5;s9;s6s10;s1s5s6;s2s3s11;s1;s2;s7;s7;s8;s8;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.141291 0.000000 6.317158 2.327015 0.000000 5.108305 6.094432 5.185986 0.000000 2.747708 5.003822 5.072529 2.364159 0.000000 2.677347 2.724622 3.643493 4.189542 2.443038 0.000000 5.591964 7.321401 6.488113 1.476552 3.037295 5.216178 0.000000 6.324412 6.878731 5.615703 1.485065 3.616013 5.268410 1.538502 0.000000 4.007785 4.824446 4.276833 1.392243 1.371268 2.799456 2.560949 2.580107 0.000000 4.534489 3.693489 2.855198 2.450023 2.439468 2.441752 3.758830 3.247911 1.425073 0.000000 3.950807 2.411058 2.435814 3.702034 2.776899 1.369145 4.923755 4.591071 2.413709 1.409301 0.000000 1.817318 4.087437 4.742111 3.589350 1.362746 1.363799 4.372234 4.793346 2.321893 2.718182 2.307747 0.000000 5.157537 1.380654 1.257705 4.943892 4.284619 2.486050 6.219701 5.626306 3.789685 2.494891 1.507957 3.705833 0.000000 1.880182 6.789113 7.582145 4.918417 2.900169 4.119490 4.961995 6.084133 4.255539 5.263101 5.146760 2.848007 6.549163 0.000000 6.566622 1.483591 2.727988 7.359046 6.457346 4.208092 8.619857 8.019537 6.163751 4.912798 3.772872 5.570956 2.420010 8.256072 0.000000 6.158957 8.200850 7.363058 2.188037 3.728214 6.027603 1.094133 2.286014 3.379663 4.618023 5.790094 5.090796 7.104032 5.275924 9.510590 0.000000 5.180094 7.348960 6.754152 2.205097 2.923726 5.108071 1.096288 2.269376 2.813895 4.043225 5.013458 4.164498 6.359065 4.466944 8.688164 1.851686 0.000000 6.435734 6.607074 5.304106 2.218886 3.872161 5.203596 2.264840 1.097487 2.849248 3.231604 4.465245 4.880870 5.369250 6.373074 7.680237 3.181039 2.558762 0.000000 7.265182 7.517664 6.016923 2.197452 4.522088 6.102790 2.287843 1.094219 3.403225 3.900642 5.302235 5.698722 6.202289 6.995747 8.567342 2.621266 3.187411 1.853551 0.000000 5.625201 4.050228 2.537777 2.739804 3.436157 3.422054 4.057890 3.142289 2.212294 1.091425 2.179103 3.809391 2.693451 6.308656 5.029883 4.883680 4.505918 3.063424 3.550820 0.000000 2.480821 7.028464 7.621069 4.601230 2.812561 4.346038 4.394003 5.568503 4.076481 5.181554 5.230060 3.046779 6.665806 1.098848 8.497558 4.771583 3.715588 5.769669 6.534111 6.178959 0.000000 2.478488 6.975802 7.572589 4.506344 2.769637 4.302252 4.605064 5.774492 4.014801 5.117889 5.175519 3.006480 6.614194 1.098768 8.446566 4.750489 4.326389 6.241815 6.575364 6.108516 1.798087 0.000000 2.417236 7.543813 8.531519 6.004367 3.992711 4.969430 5.973746 7.152843 5.353043 6.322537 6.101083 3.795664 7.444407 1.101413 8.979876 6.213629 5.430016 7.434955 8.060011 7.380643 1.812046 1.812562 0.000000 6.662954 2.054479 3.791718 8.145162 6.986394 4.600890 9.370274 8.888913 6.877915 5.729211 4.465117 5.945479 3.294677 8.454556 1.098230 10.255162 9.365006 8.556521 9.495033 5.975761 8.769397 8.720135 9.068814 0.000000 7.139455 2.132568 2.718454 7.515898 6.829636 4.713691 8.866251 8.188116 6.412336 5.107475 4.119105 6.045121 2.718130 8.765001 1.103068 9.693023 9.064617 7.941152 8.614898 5.079091 9.059621 8.828051 9.521817 1.817805 0.000000 7.121443 2.133183 2.706789 7.547372 6.822285 4.701116 8.741904 8.017915 6.417882 5.117453 4.117225 6.033883 2.712553 8.757984 1.103062 9.691750 8.775220 7.544628 8.557212 5.102720 8.872791 9.002655 9.519091 1.818088 1.797937 0.000000 0.6142713 0.3696506 0.2337099 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34277 LenC2= 6026 LenP2D= 19657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.65D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1061.05801364766 -1061.01140329318 0.046610354486 -1061.23330597393 -0.221902680752 -1061.07382313296 0.159482840975 -1061.29440156602 -0.220578433068 -1061.32002198254 -0.025620416518 -1061.32103641286 -0.001014430319 -1061.32123492535 -0.000198512490 -1061.32126154955 -0.000026624198 -1061.32126511350 -0.000003563950 -1061.32136630381 -0.000101190308 -1061.32136638201 -0.000000078200 -1061.32136649135 -0.000000109341 -1061.32136662117 -0.000000129824 -1061.32136663534 -0.000000014164 -1061.32136663576 -0.000000000424 -1061.32136663580 -0.000000000040 -1061.32136663582 -0.000000000020 -1061.32136663580 0.000000000023 -1061.32136664 19 1.057882679336e+03 -4.614367247038e+03 1.435284914920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08421740e+00 1.03908758e+00 4.65797422e-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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.023018310 -0.027927116 -0.008803900 -0.007855939 -0.005616601 0.014759718 0.023063247 0.019382438 -0.063913434 0.005911253 -0.013632992 -0.011592548 -0.002390556 0.005342296 0.003179140 -0.000328491 -0.006164402 0.000344563 -0.008162916 -0.003469987 0.005585739 -0.001373828 0.017765734 0.002870167 -0.007121114 -0.001638576 0.008482407 -0.004633242 0.004533659 0.000425379 0.002847279 -0.001665940 -0.006457572 0.003179961 0.025511134 0.000761856 -0.030235258 -0.015469709 0.049439259 -0.029454580 0.004376619 0.007944602 0.004360070 -0.000359680 0.007938027 0.001968202 0.003655583 0.000752122 0.006400391 -0.001086397 -0.003849461 0.001898938 -0.007128812 -0.003399455 -0.002449737 -0.000986328 0.002196914 0.000935593 0.002772583 0.000448691 -0.000033784 0.001139610 -0.002459970 0.001758186 0.000629185 0.001390024 0.002274893 -0.003075950 -0.000991869 0.006950165 0.000861953 0.000268053 0.003808263 0.004013787 -0.002650678 0.005664692 -0.001762091 -0.002667774 0.063913434 0.013104334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1061.33878985351 -1061.33880399147 -0.000014137960 -1061.33880383228 0.000000159186 -1061.33880406657 -0.000000234289 -1061.33880410438 -0.000000037807 -1061.33880411475 -0.000000010375 -1061.33880411539 -0.000000000633 -1061.33880411539 -0.000000000003 -1061.33880411541 -0.000000000025 -1061.33880412 9 1.057341631887e+03 -4.599147420554e+03 1.428142362756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 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 -88.093967 -18.812014 -18.765341 -14.044107 -14.013525 -14.008372 -10.035428 -10.000755 -9.996572 -9.972237 -9.961845 -9.957684 -9.951492 -9.926157 -9.916991 -7.695069 -5.718349 -5.712742 -5.704757 -1.015785 -0.941168 -0.935173 -0.911108 -0.828961 -0.760455 -0.708700 -0.686232 -0.666063 -0.621827 -0.596325 -0.585055 -0.548951 -0.516248 -0.495808 -0.494748 -0.467512 -0.440321 -0.429445 -0.424371 -0.405651 -0.401192 -0.398235 -0.376526 -0.375663 -0.362192 -0.358789 -0.354602 -0.339290 -0.328506 -0.310385 -0.305030 -0.293722 -0.279919 -0.260875 -0.255736 -0.237425 -0.218250 -0.208670 -0.197843 -0.104393 -0.061567 -0.012247 0.006177 0.027075 0.040128 0.043971 0.060284 0.076820 0.079634 0.089011 0.094230 0.114767 0.133427 0.136795 0.159193 0.163316 0.167061 0.172897 0.176108 0.185598 0.197114 0.201295 0.203679 0.223382 0.225618 0.235501 0.237757 0.240416 0.250077 0.253870 0.261684 0.267957 0.273131 0.280781 0.286049 0.293436 0.298168 0.319158 0.322401 0.333480 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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0.62136 0.84401 0.38384 0.42603 0.91721 1.13243 0.85922 0.95755 0.89152 0.97950 1.18482 1.24508 0.15452 0.36335 0.45972 1.13254 0.85916 0.97620 0.85913 1.29922 1.05818 1.01588 0.43472 0.22920 0.38395 1.15942 0.83072 0.84461 0.77920 0.93315 0.96676 1.11850 0.03889 0.09774 0.34944 1.15968 0.83036 0.88036 0.73673 1.12328 0.93634 0.88926 0.21376 -0.11147 0.30410 1.15975 0.83028 0.88810 0.75023 1.04377 1.01647 0.86806 0.05398 0.04458 0.27601 1.17431 0.81433 0.75308 0.60606 0.82935 0.89449 0.91448 0.09548 0.12618 0.19011 1.17432 0.81433 0.75195 0.61553 0.87597 0.85964 0.90030 0.14852 0.10484 0.17575 1.17442 0.81412 0.78046 0.28885 0.90308 0.86786 0.78037 0.07385 -0.06417 0.20650 1.17428 0.81406 0.74810 0.53120 0.89345 0.95804 0.79122 0.03586 0.21492 0.23518 1.17441 0.81393 0.77150 0.39551 0.91327 0.88049 0.77535 0.00554 -0.01406 0.22341 1.17442 0.81417 0.77105 0.55974 0.87485 0.88741 0.78397 0.28309 0.06282 0.24336 1.17460 0.81383 0.80335 0.25408 0.88430 0.83311 0.73453 0.07992 0.06424 0.16999 1.17428 0.81433 0.72721 0.81027 0.77800 0.95214 0.96185 0.13639 0.21042 0.26141 1.17437 0.81431 0.75250 0.67516 0.68559 0.96638 0.97792 0.07040 0.18661 0.19890 0.51366 0.23920 0.51042 0.23865 0.51115 0.24459 0.51358 0.23657 0.50492 0.21422 0.50636 0.22311 0.50529 0.21518 0.50619 0.25173 0.51252 0.24598 0.50946 0.24781 0.50948 0.24843 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 S O O N N N C C C C C C C C C H H H H H H H H H H H 0.271697 -0.227699 -0.248183 -0.118421 0.037599 0.068773 -0.397873 -0.421142 0.174668 -0.396311 0.060648 -0.454878 0.188059 -0.826293 -0.502144 0.247145 0.250932 0.244257 0.249850 0.280863 0.270523 0.279523 0.242086 0.241507 0.242731 0.242086 0.00000 -1.11488860e+00 7.88792714e-01 -4.79314893e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8338 2.0049 -1.2183 3.6789 -70.3583 -96.1545 -95.1854 -2.1372 2.2379 -2.2631 16.8744 -8.9218 -7.9526 -2.1372 2.2379 -2.2631 83.0892 106.7568 6.1641 -48.4721 26.8308 -5.6657 15.1495 38.9313 3.4327 3.8040 -2791.2864 -2192.1024 -144.2996 -177.1065 -7.6634 -90.8728 26.3333 24.2513 27.7417 -918.3918 -598.1991 -421.9524 15.8917 3.3498 -30.5536 0 -1061.3388041 7.564E-9 3.949E-5 12.5457273,-6.6331283,-5.912599,-1.5889594,1.663826,-1.6825562 C01 [X(C9H11N3O2S1)] -1.1148886 0.7887927 -0.4793149 @ -0.000015902 -0.000031568 -0.000000175 0.000032851 -0.000055566 -0.000003586 0.000056126 0.000187308 0.000020888 -0.000016788 -0.000049899 -0.000048816 0.000023962 -0.000012093 0.000002860 0.000061400 0.000049499 0.000015120 0.000013430 0.000023795 -0.000027787 -0.000035602 -0.000020543 0.000039938 0.000030529 0.000025703 0.000077785 -0.000020085 0.000045606 -0.000020010 0.000024879 -0.000083861 -0.000000613 -0.000065037 0.000037472 -0.000008281 -0.000117443 -0.000131463 -0.000024192 0.000046631 0.000011853 -0.000000096 -0.000022170 -0.000013298 0.000005877 -0.000003763 0.000011840 -0.000002203 -0.000005785 -0.000005257 0.000004428 0.000005384 -0.000005455 -0.000008652 0.000011292 0.000003479 -0.000007553 -0.000000607 0.000002252 -0.000018268 -0.000011397 0.000000849 -0.000001025 -0.000007813 0.000002094 0.000005550 -0.000007095 -0.000009416 0.000002903 0.000011550 0.000001019 0.000002258 0.000004537 0.000015490 0.000004318 0.000006917 0.000000161 -0.000010667 214.1801999999999 AuxInfo=1/0/N:15,14,7,8,10,11,9,13,12,6,5,4,3,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:26SOO1NN2N2CCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s4;s4s7;s4s5;s9;s6s10;s1s5s6;s2s3s11;s1;s2;s7;s7;s8;s8;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000242450 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H11N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1801999999999 0 1 AuxInfo=1/0/N:15,14,7,8,10,11,9,13,12,6,5,4,3,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:26SOO1NN2N2CCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s4;s4s7;s4s5;s9;s6s10;s1s5s6;s2s3s11;s1;s2;s7;s7;s8;s8;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3079.inp" -scrdir="/scratch/" chk=000242450-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 000242450 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000058 0.048483 0.014035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.191347e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1052.3245650118 180 416 180 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1801999999999 AuxInfo=1/0/N:15,14,7,8,10,11,9,13,12,6,5,4,3,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:26SOO1NN2N2CCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s4;s4s7;s4s5;s9;s6s10;s1s5s6;s2s3s11;s1;s2;s7;s7;s8;s8;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.141291 0.000000 6.317159 2.327016 0.000000 5.108305 6.094432 5.185985 0.000000 2.747709 5.003822 5.072529 2.364158 0.000000 2.677347 2.724622 3.643493 4.189542 2.443038 0.000000 5.591965 7.321401 6.488113 1.476553 3.037294 5.216178 0.000000 6.324412 6.878731 5.615702 1.485066 3.616013 5.268410 1.538502 0.000000 4.007785 4.824446 4.276832 1.392243 1.371268 2.799456 2.560950 2.580108 0.000000 4.534489 3.693490 2.855197 2.450022 2.439468 2.441752 3.758831 3.247911 1.425072 0.000000 3.950808 2.411058 2.435814 3.702034 2.776900 1.369145 4.923756 4.591072 2.413709 1.409302 0.000000 1.817318 4.087437 4.742111 3.589350 1.362747 1.363799 4.372235 4.793346 2.321893 2.718182 2.307747 0.000000 5.157538 1.380654 1.257705 4.943892 4.284619 2.486051 6.219702 5.626306 3.789685 2.494892 1.507957 3.705833 0.000000 1.880182 6.789113 7.582145 4.918417 2.900169 4.119490 4.961995 6.084133 4.255539 5.263102 5.146761 2.848007 6.549163 0.000000 6.566622 1.483592 2.727988 7.359046 6.457347 4.208093 8.619857 8.019538 6.163751 4.912798 3.772872 5.570956 2.420009 8.256072 0.000000 6.158958 8.200850 7.363057 2.188038 3.728214 6.027603 1.094133 2.286014 3.379663 4.618023 5.790095 5.090797 7.104033 5.275924 9.510590 0.000000 5.180095 7.348960 6.754151 2.205097 2.923726 5.108071 1.096287 2.269375 2.813896 4.043225 5.013459 4.164498 6.359065 4.466944 8.688164 1.851686 0.000000 6.435734 6.607074 5.304105 2.218886 3.872161 5.203595 2.264840 1.097487 2.849248 3.231603 4.465245 4.880869 5.369250 6.373073 7.680236 3.181039 2.558762 0.000000 7.265182 7.517665 6.016923 2.197451 4.522087 6.102790 2.287842 1.094219 3.403225 3.900642 5.302236 5.698722 6.202289 6.995747 8.567342 2.621265 3.187410 1.853551 0.000000 5.625202 4.050228 2.537776 2.739804 3.436158 3.422054 4.057891 3.142290 2.212294 1.091425 2.179104 3.809391 2.693452 6.308656 5.029883 4.883681 4.505919 3.063423 3.550820 0.000000 2.480820 7.028463 7.621068 4.601230 2.812561 4.346038 4.394003 5.568503 4.076482 5.181553 5.230059 3.046779 6.665806 1.098849 8.497559 4.771583 3.715588 5.769669 6.534110 6.178959 0.000000 2.478489 6.975802 7.572588 4.506344 2.769637 4.302252 4.605064 5.774492 4.014801 5.117889 5.175518 3.006479 6.614194 1.098768 8.446566 4.750489 4.326389 6.241814 6.575364 6.108516 1.798088 0.000000 2.417236 7.543813 8.531519 6.004367 3.992711 4.969430 5.973746 7.152843 5.353043 6.322537 6.101083 3.795664 7.444407 1.101413 8.979876 6.213629 5.430016 7.434954 8.060011 7.380643 1.812045 1.812563 0.000000 6.662954 2.054479 3.791719 8.145162 6.986395 4.600891 9.370275 8.888914 6.877915 5.729211 4.465117 5.945479 3.294678 8.454557 1.098230 10.255163 9.365006 8.556521 9.495034 5.975761 8.769397 8.720136 9.068814 0.000000 7.139455 2.132568 2.718455 7.515898 6.829637 4.713691 8.866251 8.188116 6.412336 5.107475 4.119105 6.045121 2.718130 8.765001 1.103067 9.693023 9.064617 7.941152 8.614898 5.079091 9.059620 8.828050 9.521817 1.817804 0.000000 7.121443 2.133182 2.706789 7.547372 6.822285 4.701116 8.741904 8.017915 6.417881 5.117453 4.117224 6.033883 2.712553 8.757984 1.103062 9.691750 8.775220 7.544628 8.557212 5.102720 8.872790 9.002655 9.519091 1.818088 1.797936 0.000000 C9H11N3O2S 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 0 214.1801999999999 AuxInfo=1/0/N:15,14,7,8,10,11,9,13,12,6,5,4,3,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:26SOO1NN2N2CCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s4;s4s7;s4s5;s9;s6s10;s1s5s6;s2s3s11;s1;s2;s7;s7;s8;s8;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6142712 0.3696506 0.2337099 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= 6786 NPrTT= 34277 LenC2= 6026 LenP2D= 19657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.65D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1061.07581167466 -1060.99115638951 0.084655285152 -1061.21856924898 -0.227412859477 -1061.14432902180 0.074240227189 -1061.30936059944 -0.165031577646 -1061.33645883255 -0.027098233108 -1061.33802856141 -0.001569728864 -1061.33872734281 -0.000698781393 -1061.33878236761 -0.000055024805 -1061.33878806451 -0.000005696895 -1061.33881812896 -0.000030064455 -1061.33881767219 0.000000456774 -1061.33881838866 -0.000000716469 -1061.33881848107 -0.000000092413 -1061.33881850850 -0.000000027427 -1061.33881851049 -0.000000001991 -1061.33881851071 -0.000000000224 -1061.33881851077 -0.000000000055 -1061.33881851077 -0.000000000008 -1061.33881851 19 1.057341521534e+03 -4.599146977206e+03 1.428142072150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662847. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.81D-15 1.23D-09 XBig12= 4.94D+02 1.15D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.81D-15 1.23D-09 XBig12= 2.18D+02 3.85D+00. 78 vectors produced by pass 2 Test12= 8.81D-15 1.23D-09 XBig12= 1.37D+00 1.29D-01. 78 vectors produced by pass 3 Test12= 8.81D-15 1.23D-09 XBig12= 6.69D-04 2.18D-03. 60 vectors produced by pass 4 Test12= 8.81D-15 1.23D-09 XBig12= 1.59D-07 9.59D-05. 11 vectors produced by pass 5 Test12= 8.81D-15 1.23D-09 XBig12= 1.60D-11 4.82D-07. 2 vectors produced by pass 6 Test12= 8.81D-15 1.23D-09 XBig12= 2.67D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.776 1.872 189.121 2.124 3.569 72.822 331.897 12.682 396.420 10.455 19.481 116.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1164.700S 2018-01-17T09:56:56.000+01:00 -88.09397 -18.81202 -18.76534 -14.04412 -14.01352 -14.00837 -10.03543 -10.00076 -9.99657 -9.97223 -9.96185 -9.95769 -9.95150 -9.92616 -9.91699 -7.69507 -5.71835 -5.71275 -5.70476 -1.01578 -0.94117 -0.93517 -0.91111 -0.82896 -0.76046 -0.70870 -0.68624 -0.66607 -0.62183 -0.59633 -0.58506 -0.54895 -0.51625 -0.49581 -0.49475 -0.46752 -0.44032 -0.42945 -0.42437 -0.40565 -0.40119 -0.39824 -0.37653 -0.37566 -0.36219 -0.35879 -0.35460 -0.33930 -0.32851 -0.31039 -0.30503 -0.29372 -0.27992 -0.26087 -0.25573 -0.23742 -0.21825 -0.20867 -0.19785 -0.10439 -0.06157 -0.01225 0.00619 0.02706 0.04012 0.04395 0.06027 0.07681 0.07963 0.08900 0.09423 0.11477 0.13343 0.13680 0.15918 0.16330 0.16707 0.17289 0.17613 0.18560 0.19710 0.20130 0.20366 0.22339 0.22562 0.23549 0.23775 0.24040 0.25007 0.25387 0.26168 0.26797 0.27313 0.28079 0.28604 0.29346 0.29815 0.31914 0.32242 0.33348 0.34563 0.35759 0.36435 0.37261 0.37684 0.39962 0.40821 0.41648 0.42721 0.43517 0.44151 0.46039 0.47625 0.49563 0.50356 0.52181 0.54517 0.57311 0.58033 0.59489 0.61170 0.62306 0.65844 0.67238 0.68966 0.69720 0.71279 0.71507 0.74617 0.76434 0.79132 0.80383 0.83242 0.84211 0.84331 0.84925 0.87414 0.88533 0.90218 0.94560 0.99010 1.00094 1.01110 1.01977 1.04236 1.05729 1.07298 1.07614 1.08302 1.09022 1.11372 1.16570 1.18370 1.22033 1.28475 1.33868 1.35976 1.42803 1.51970 1.64908 1.73821 5.12103 5.13027 5.20068 7.43914 22.31911 22.43797 22.45879 22.47850 22.50711 22.54944 22.55591 22.58405 22.70802 31.48215 31.52389 31.56404 41.50505 41.54390 191.69516 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 S O O N N N C C C C C C C C C H H H H H H H H H H H 0.271627 -0.227712 -0.248187 -0.118392 0.037630 0.068681 -0.397886 -0.421170 0.174626 -0.396294 0.060780 -0.454946 0.188088 -0.826227 -0.502216 0.247191 0.250918 0.244290 0.249847 0.280883 0.270508 0.279504 0.242081 0.241522 0.242759 0.242094 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 S O O N N N C C C C C C C C C 0.271627 -0.227712 -0.248187 -0.118392 0.037630 0.068681 0.100223 0.072967 0.174626 -0.115411 0.060780 -0.454946 0.188088 -0.034134 0.224160 0.00000 -9.68227218e-01 -9.71540200e-01 4.62423598e-01 1.96775516e+02 1.87235998e+00 1.89120577e+02 2.12358335e+00 3.56868762e+00 7.28219475e+01 -2.8492 -0.0016 -0.0016 0.0023 2.1253 8.2344 31.5233 61.7632 63.3511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4808 61.7600 63.3493 85.3635 97.7285 102.8658 112.0083 126.2326 134.1266 168.1367 197.4679 209.2748 246.9898 266.4045 300.5318 338.1959 385.5182 436.0991 486.5620 521.1177 572.0941 643.8954 663.2647 706.2361 735.4227 767.0874 772.9863 799.4010 823.7944 905.7284 908.9046 922.2539 932.3436 961.9402 978.1444 994.8591 1001.5448 1091.3601 1095.0061 1107.0635 1112.4354 1118.9770 1137.7432 1149.3707 1168.5883 1230.4686 1255.6788 1282.3030 1332.1808 1348.1663 1420.9653 1434.4889 1449.0240 1452.9553 1456.8729 1460.2143 1462.9908 1478.7783 1496.5102 1550.5443 1607.3719 3005.0645 3021.9508 3073.7690 3085.0324 3106.5456 3145.4153 3152.9924 3155.8810 3180.7005 3192.9343 3197.3303 5.7862 3.0827 3.4477 2.5492 1.7180 2.3319 1.1825 3.0019 3.8431 4.9820 3.7044 5.1595 5.2185 4.6047 6.2770 5.5951 7.8357 7.2279 8.1361 9.3706 5.7942 6.7468 7.2022 7.1527 11.2378 6.1155 4.1896 1.0504 8.7912 3.4531 2.1951 8.1076 4.8760 3.3480 1.1808 1.3299 1.1292 1.3934 1.8447 1.3412 1.2656 1.4523 1.4439 1.4792 4.0926 8.5010 4.9146 5.2356 3.0765 1.3241 1.2411 1.0532 1.2039 1.0513 2.0423 1.1787 1.0998 1.5889 5.3372 6.4272 9.9809 1.0297 1.0283 1.0507 1.0584 1.1044 1.1039 1.1055 1.1046 1.1182 1.0936 1.1174 0.0034 0.0069 0.0082 0.0109 0.0097 0.0145 0.0087 0.0282 0.0407 0.0830 0.0851 0.1331 0.1876 0.1925 0.3340 0.3770 0.6861 0.8099 1.1349 1.4993 1.1173 1.6481 1.8668 2.1019 3.5810 2.1202 1.4749 0.3955 3.5151 1.6690 1.0684 4.0630 2.4973 1.8253 0.6656 0.7755 0.6673 0.9779 1.3032 0.9684 0.9227 1.0714 1.1012 1.1514 3.2928 7.5834 4.5656 5.0722 3.2169 1.4179 1.4765 1.2769 1.4893 1.3077 2.5540 1.4808 1.3869 2.0472 7.0424 9.1041 15.1932 5.4788 5.5326 5.8491 5.9348 6.2798 6.4349 6.4751 6.4819 6.6655 6.5686 6.7304 3.0995 3.3599 3.2345 2.0860 0.6861 1.7326 0.7883 2.4061 3.3608 1.4284 1.5693 7.7787 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