Gaussian 09 GINC-KIMIK2074 CBGUSER 000280664 EM64L-G09RevD.01 24-Mar-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 212.11799999999988 0 1 AuxInfo=1/0/N:15,14,13,16,11,9,7,10,8,12,6,5,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1,14.1,16.1/rA:24O1OO1O1NN2CC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s5;s5s6;s8;s1s7s9;s3s5;s2s4s7;s9;s13;s11;s6s14;s7;s13;s14;s15;s15;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13371.inp" -scrdir="/scratch/" chk=000280664.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 000280664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 5 6 6 7 7 7 8 9 9 11 13 13 14 14 15 15 15 16 10 12 24 11 12 7 8 11 8 16 10 12 17 9 10 13 15 14 18 16 19 20 21 22 23 1.1969 1.3768 0.997 1.2016 1.2014 1.4902 1.4195 1.4492 1.3601 1.3609 1.5812 1.5189 1.1236 1.4338 1.4597 1.3935 1.4947 1.3976 1.0923 1.4084 1.0878 1.1023 1.1 1.1046 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 8 8 5 5 5 10 10 12 5 5 6 8 8 10 1 1 7 3 3 5 2 2 4 9 9 14 13 13 16 11 11 11 20 20 21 6 6 14 2 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 24 8 11 11 16 10 12 17 12 17 17 6 9 9 10 13 13 7 9 9 5 15 15 4 7 7 14 18 18 16 19 19 20 21 22 21 22 22 14 23 23 113.023 108.6425 124.4085 126.785 115.9994 105.3877 111.1541 110.8986 109.9069 109.0285 110.3337 125.7963 110.858 123.3435 110.196 119.1483 130.6495 123.1664 132.1139 104.7108 119.4979 125.4028 115.0985 120.9476 107.9226 131.1293 117.8966 120.4706 121.6327 119.5822 120.5298 119.8872 111.3804 114.6647 109.8211 107.2185 106.4281 106.9095 124.0256 114.8831 121.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 8 8 8 11 11 11 7 7 11 11 7 7 8 8 16 16 8 8 5 5 12 12 17 17 5 5 10 10 17 17 5 5 6 6 8 8 13 13 8 8 10 10 3 3 3 5 5 5 9 9 18 18 13 13 19 19 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 16 16 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 4 7 10 12 17 10 12 17 6 9 6 9 3 15 3 15 5 9 14 23 1 9 1 9 1 9 2 4 2 4 2 4 10 13 10 13 1 7 1 7 14 18 14 18 20 21 22 20 21 22 16 19 16 19 6 23 6 23 -4.527 175.6984 -4.5992 114.4241 -122.4429 171.0152 -69.9615 53.1715 -175.8562 3.6218 8.6618 -171.8602 -164.819 15.4918 9.9904 -169.6989 179.9696 0.5535 0.0389 -179.8661 -175.1105 3.9212 65.0386 -115.9298 -56.0141 123.0176 120.483 -59.2603 -123.2387 57.018 -2.9736 177.2831 -0.9616 179.8485 178.5316 -0.6584 176.9952 -1.912 -3.9373 177.1555 0.1422 -179.9925 -178.8558 1.0096 -105.0291 132.9933 12.6133 74.639 -47.3385 -167.7185 0.4061 -179.93 -179.4576 0.2063 -0.5265 179.3729 179.8073 -0.2932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 33256 LenC2= 5847 LenP2D= 20140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.57D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00396 0.00633 0.00840 0.01025 0.01409 0.01667 0.01901 0.01992 0.02052 0.02065 0.02137 0.02173 0.02209 0.02687 0.03818 0.04117 0.05542 0.05953 0.06919 0.07086 0.07722 0.14178 0.15208 0.15600 0.16000 0.16001 0.16006 0.16037 0.16171 0.21089 0.21366 0.22187 0.23019 0.24202 0.24477 0.24928 0.24999 0.25027 0.25310 0.26140 0.30475 0.31342 0.31691 0.32179 0.33165 0.33270 0.33647 0.33675 0.34310 0.34564 0.35109 0.35962 0.36968 0.40753 0.42916 0.44107 0.45896 0.46658 0.48159 0.49247 0.51582 0.52545 0.80989 1.03135 1.05713 RFO step: Lambda=-1.31489229D-06. 1 2 3 0.00132609 0.00000207 0.00000000 0.00000154 0.00000084 0.00000084 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.36817 2.63283 1.88115 2.36681 2.35462 2.79649 2.68183 2.70653 2.56261 2.58312 2.99237 2.89307 2.08362 2.70132 2.76610 2.66434 2.88397 2.66581 2.06818 2.68721 2.06594 2.08869 2.08678 2.07782 2.07129 1.92257 1.91058 2.15750 2.21365 2.01041 1.82844 1.97669 1.96648 1.89630 1.89042 1.90146 2.18447 1.93190 2.16678 1.91639 2.08742 2.27937 2.17719 2.27250 1.83343 2.12926 2.13715 2.01671 2.16647 1.90481 2.21139 2.04570 2.10110 2.13638 2.07374 2.12007 2.08935 1.92219 1.98127 1.87598 1.88715 1.89349 1.90207 2.18222 2.00391 2.09704 -0.08224 3.02718 -0.08321 1.98050 -2.13449 3.00394 -1.21554 0.95266 -3.07487 0.05848 0.12336 -3.02647 -3.00402 0.14863 0.07343 -3.05710 -3.14005 0.01086 0.00130 -3.13539 -3.07491 0.07781 1.09077 -2.03970 -0.97233 2.18039 2.66906 -0.50575 -1.59023 1.51814 0.46586 -2.70895 -0.00469 3.13433 3.12877 -0.01540 3.10721 -0.04635 -0.03144 3.09819 0.00695 -3.13966 -3.13783 -0.00125 -1.86915 2.29532 0.19051 1.26133 -0.85740 -2.96221 0.00405 3.13772 -3.13242 0.00125 -0.00878 3.12767 3.14060 -0.00614 -0.00006 -0.00018 0.00002 -0.00029 -0.00024 0.00004 0.00004 -0.00022 0.00004 -0.00001 -0.00012 -0.00015 0.00010 0.00007 -0.00006 0.00000 -0.00010 -0.00012 -0.00001 -0.00006 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00006 0.00009 -0.00002 0.00004 0.00002 -0.00005 -0.00007 0.00003 0.00003 0.00006 -0.00004 -0.00002 0.00002 -0.00003 0.00001 -0.00005 0.00004 0.00002 0.00006 -0.00002 -0.00004 -0.00005 0.00001 0.00005 0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00003 0.00005 0.00002 -0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00006 0.00005 -0.00006 0.00005 -0.00002 0.00001 -0.00002 0.00002 0.00009 -0.00004 0.00002 0.00001 0.00010 -0.00008 0.00009 -0.00009 0.00008 -0.00011 -0.00006 0.00001 -0.00004 0.00003 -0.00003 0.00004 -0.00011 -0.00009 0.00000 0.00003 -0.00008 0.00012 -0.00011 0.00009 0.00001 -0.00002 0.00004 0.00002 0.00004 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00025 -0.00055 -0.00008 -0.00011 -0.00029 0.00023 -0.00004 -0.00049 -0.00009 -0.00001 -0.00019 0.00003 -0.00002 0.00014 0.00009 0.00004 -0.00022 -0.00011 0.00002 -0.00004 0.00002 -0.00001 0.00010 0.00009 -0.00002 0.00057 -0.00008 -0.00008 0.00011 0.00003 0.00006 0.00010 -0.00065 0.00018 0.00041 -0.00005 -0.00011 0.00002 0.00010 -0.00004 -0.00022 0.00026 -0.00005 0.00002 0.00007 0.00006 -0.00007 0.00001 0.00026 -0.00039 0.00016 0.00011 -0.00001 -0.00010 0.00005 -0.00002 -0.00003 -0.00007 0.00029 0.00007 0.00003 -0.00002 -0.00031 -0.00009 -0.00003 0.00011 -0.00078 0.00009 -0.00012 0.00019 -0.00032 -0.00113 -0.00082 -0.00133 0.00018 0.00122 0.00124 0.00228 0.00261 0.00301 0.00141 0.00181 0.00116 -0.00001 0.00050 0.00027 0.00444 -0.00096 0.00420 -0.00120 0.00393 -0.00148 0.00174 0.00263 0.00198 0.00288 0.00255 0.00344 -0.00190 -0.00153 -0.00087 -0.00050 -0.00410 0.00171 -0.00452 0.00129 0.00052 0.00006 0.00098 0.00052 0.00050 0.00031 0.00047 0.00010 -0.00009 0.00007 -0.00008 -0.00014 0.00039 0.00033 -0.00046 -0.00022 -0.00041 -0.00016 0.00018 0.00037 0.00009 -0.00007 0.00013 -0.00006 0.00010 0.00026 0.00016 0.00001 -0.00008 -0.00026 0.00019 -0.00002 -0.00015 -0.00003 0.00000 -0.00004 -0.00004 -0.00006 -0.00002 0.00003 -0.00011 -0.00007 0.00004 -0.00064 -0.00002 0.00004 0.00002 -0.00001 0.00005 -0.00002 0.00036 -0.00036 -0.00036 0.00026 0.00026 -0.00011 -0.00013 0.00011 0.00014 -0.00025 -0.00010 0.00011 0.00000 0.00008 0.00001 -0.00010 -0.00035 0.00039 -0.00005 -0.00005 -0.00003 0.00008 0.00000 0.00003 -0.00003 0.00025 -0.00013 -0.00026 0.00000 -0.00016 0.00028 0.00006 0.00005 -0.00012 -0.00037 -0.00036 -0.00001 -0.00042 0.00021 0.00092 0.00051 0.00114 -0.00184 0.00086 -0.00281 -0.00011 -0.00286 -0.00245 -0.00177 -0.00135 0.00178 -0.00127 0.00010 0.00031 -0.00037 -0.00081 -0.00018 -0.00063 -0.00010 -0.00054 -0.00299 -0.00299 -0.00317 -0.00317 -0.00365 -0.00366 -0.00143 -0.00111 0.00124 0.00156 0.00087 0.00135 0.00051 0.00098 -0.00059 -0.00059 -0.00019 -0.00019 0.00031 0.00020 0.00011 -0.00011 -0.00021 -0.00031 -0.00047 -0.00008 -0.00047 -0.00008 0.00076 0.00055 0.00038 0.00017 -0.00007 -0.00018 0.00001 -0.00018 -0.00016 0.00016 0.00006 -0.00024 0.00006 0.00000 -0.00027 -0.00023 0.00018 0.00012 -0.00006 0.00001 -0.00022 -0.00015 -0.00002 -0.00009 0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00007 -0.00010 -0.00004 0.00013 0.00002 0.00011 0.00008 -0.00028 -0.00018 0.00005 0.00021 0.00014 -0.00009 -0.00003 0.00007 -0.00007 0.00001 -0.00015 0.00013 0.00007 0.00014 -0.00006 -0.00009 -0.00009 0.00000 0.00011 0.00006 -0.00004 -0.00002 0.00006 0.00000 -0.00006 0.00018 0.00017 -0.00019 0.00003 -0.00018 -0.00003 -0.00002 0.00003 0.00000 -0.00114 -0.00028 -0.00013 -0.00023 -0.00011 -0.00021 -0.00032 -0.00019 -0.00166 0.00208 -0.00157 0.00217 -0.00025 0.00056 -0.00036 0.00046 0.00295 -0.00128 0.00060 0.00057 0.00408 -0.00177 0.00402 -0.00183 0.00383 -0.00201 -0.00125 -0.00036 -0.00119 -0.00029 -0.00110 -0.00021 -0.00333 -0.00264 0.00037 0.00106 -0.00323 0.00306 -0.00402 0.00227 -0.00007 -0.00053 0.00079 0.00033 0.00080 0.00052 0.00058 -0.00001 -0.00030 -0.00024 -0.00055 -0.00022 -0.00008 0.00025 0.00030 0.00033 -0.00002 0.00001 2.36810 2.63265 1.88116 2.36663 2.35446 2.79666 2.68189 2.70629 2.56268 2.58312 2.99210 2.89284 2.08380 2.70144 2.76604 2.66435 2.88375 2.66566 2.06816 2.68712 2.06594 2.08872 2.08677 2.07784 2.07131 1.92250 1.91048 2.15746 2.21378 2.01043 1.82854 1.97677 1.96620 1.89613 1.89047 1.90168 2.18461 1.93181 2.16675 1.91646 2.08734 2.27938 2.17704 2.27263 1.83350 2.12941 2.13709 2.01662 2.16638 1.90482 2.21151 2.04576 2.10106 2.13635 2.07379 2.12007 2.08930 1.92237 1.98144 1.87579 1.88718 1.89331 1.90204 2.18220 2.00394 2.09704 -0.08338 3.02690 -0.08334 1.98026 -2.13460 3.00373 -1.21585 0.95247 -3.07654 0.06056 0.12179 -3.02430 -3.00427 0.14920 0.07307 -3.05664 -3.13710 0.00957 0.00191 -3.13482 -3.07083 0.07604 1.09479 -2.04153 -0.96849 2.17837 2.66781 -0.50611 -1.59142 1.51785 0.46476 -2.70916 -0.00801 3.13169 3.12914 -0.01434 3.10398 -0.04329 -0.03545 3.10047 0.00688 -3.14018 -3.13705 -0.00093 -1.86834 2.29584 0.19109 1.26131 -0.85769 -2.96244 0.00351 3.13749 -3.13249 0.00149 -0.00848 3.12800 3.14057 -0.00613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000066 0.005551 0.001326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.595311e-06 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 1 2 2 3 4 5 5 5 6 6 7 7 7 8 9 9 11 13 13 14 14 15 15 15 16 10 12 24 11 12 7 8 11 8 16 10 12 17 9 10 13 15 14 18 16 19 20 21 22 23 1.2532 1.3932 0.9955 1.2525 1.246 1.4798 1.4192 1.4322 1.3561 1.3669 1.5835 1.5309 1.1026 1.4295 1.4638 1.4099 1.5261 1.4107 1.0944 1.422 1.0932 1.1053 1.1043 1.0995 1.0961 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 7 7 8 8 5 5 5 10 10 12 5 5 6 8 8 10 1 1 7 3 3 5 2 2 4 9 9 14 13 13 16 11 11 11 20 20 21 6 6 14 2 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 24 8 11 11 16 10 12 17 12 17 17 6 9 9 10 13 13 7 9 9 5 15 15 4 7 7 14 18 18 16 19 19 20 21 22 21 22 22 14 23 23 110.155 109.4681 123.6158 126.8328 115.1882 104.7617 113.2559 112.6712 108.6502 108.313 108.9459 125.161 110.6896 124.1476 109.8011 119.6002 130.5985 124.7436 130.2046 105.0481 121.9978 122.4498 115.5492 124.1297 109.1378 126.7035 117.2097 120.3842 122.4055 118.8163 121.4709 119.7112 110.1331 113.5186 107.4855 108.1258 108.4892 108.9806 125.0322 114.8156 120.1516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 24 24 8 8 8 11 11 11 7 7 11 11 7 7 8 8 16 16 8 8 5 5 12 12 17 17 5 5 10 10 17 17 5 5 6 6 8 8 13 13 8 8 10 10 3 3 3 5 5 5 9 9 18 18 13 13 19 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 12 12 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 16 16 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 4 7 10 12 17 10 12 17 6 9 6 9 3 15 3 15 5 9 14 23 1 9 1 9 1 9 2 4 2 4 2 4 10 13 10 13 1 7 1 7 14 18 14 18 20 21 22 20 21 22 16 19 16 19 6 23 6 -4.712 173.4446 -4.7676 113.474 -122.2973 172.1133 -69.6451 54.5836 -176.1774 3.3507 7.0681 -173.4038 -172.1179 8.5161 4.2072 -175.1588 -179.9115 0.622 0.0747 -179.6446 -176.1792 4.458 62.4967 -116.8662 -55.7101 124.927 152.9259 -28.9774 -91.1136 86.9831 26.6921 -155.2112 -0.2687 179.5838 179.2651 -0.8824 178.0299 -2.6556 -1.8011 177.5134 0.3982 -179.889 -179.7846 -0.0719 -107.0942 131.512 10.9151 72.2686 -49.1251 -169.722 0.2323 179.7779 -179.4743 0.0714 -0.5033 179.2021 179.9429 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.11799999999988 AuxInfo=1/0/N:15,14,13,16,11,9,7,10,8,12,6,5,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1,14.1,16.1/rA:24O1OO1O1NN2CC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s5;s5s6;s8;s1s7s9;s3s5;s2s4s7;s9;s13;s11;s6s14;s7;s13;s14;s15;s15;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.760609 0.000000 5.842855 5.010585 0.000000 3.605602 2.245026 4.851772 0.000000 3.586210 3.412718 2.293149 3.093444 0.000000 4.808842 5.772465 2.879507 4.775758 2.474593 0.000000 2.450214 2.343012 3.660305 2.480104 1.490158 3.682626 0.000000 3.547989 4.552607 2.898476 3.738662 1.419518 1.360139 2.363889 0.000000 2.430378 4.609404 4.267819 3.765056 2.349464 2.459552 2.409010 1.433752 0.000000 1.196906 3.495247 4.694428 3.110113 2.443617 3.673021 1.581212 2.373089 1.459737 0.000000 4.938004 3.811367 1.201561 3.822864 1.449151 3.088109 2.600229 2.564899 3.748099 3.847045 0.000000 3.068506 1.376803 4.377640 1.201386 2.482183 4.611141 1.518897 3.406131 3.448581 2.538268 3.230937 0.000000 3.175363 5.923713 5.290977 4.867702 3.650041 2.861258 3.788686 2.437965 1.393480 2.592833 4.970399 4.729194 0.000000 4.535987 6.912852 5.255349 5.703786 4.154667 2.445557 4.717825 2.745793 2.391153 3.804965 5.242468 5.660234 1.397633 0.000000 5.388012 3.121493 2.399755 3.746739 2.484309 4.535059 2.948456 3.841410 4.798537 4.482963 1.494713 3.065703 6.129554 6.580776 0.000000 5.160184 6.806316 4.202117 5.624776 3.661399 1.360907 4.633490 2.307571 2.744924 4.181425 4.435958 5.569261 2.424981 1.408413 5.871199 0.000000 2.777481 2.347850 3.947836 3.334813 2.162741 4.419357 1.123563 3.150134 3.182781 2.218355 2.893094 2.180703 4.516355 5.474408 2.957784 5.393709 0.000000 3.064004 6.325398 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13245 0.85918 0.97834 0.82975 1.31558 1.10419 0.98772 0.39962 0.18412 0.32504 1.13232 0.85941 0.95094 0.88204 1.00599 1.24716 1.21029 0.20933 0.49780 0.42116 1.13246 0.85918 0.97793 0.83684 1.26489 1.15491 0.98679 0.33039 0.25799 0.34048 1.13247 0.85918 0.97965 0.81574 1.30273 1.02216 1.08341 0.43110 0.35065 0.17646 1.15925 0.83094 0.82098 0.75408 0.95633 0.94834 1.16293 0.11975 0.08157 0.41311 1.15974 0.83029 0.88990 0.74833 0.92403 1.15795 0.84680 -0.09878 0.24675 0.25386 1.17430 0.81399 0.72835 0.66469 0.90118 0.79795 0.92079 0.08274 0.01284 0.19046 1.17438 0.81389 0.77116 0.32439 0.84159 0.92300 0.78640 -0.02934 0.17086 0.17535 1.17423 0.81390 0.75102 0.41048 0.92455 0.90157 0.83169 -0.05264 -0.13575 0.21631 1.17451 0.81369 0.78781 0.32308 0.91192 0.87917 0.72531 0.12185 0.09319 0.14773 1.17453 0.81410 0.79929 0.21399 0.92885 0.82994 0.73989 0.03602 0.09254 0.14285 1.17457 0.81391 0.80975 0.19419 0.83206 0.74765 0.89329 0.09024 0.16531 0.08684 1.17440 0.81401 0.76068 0.53401 0.91778 0.96556 0.72895 0.02432 0.16768 0.18886 1.17434 0.81415 0.75478 0.50324 0.94180 0.91006 0.78341 0.13786 -0.07653 0.23467 1.17413 0.81427 0.72392 0.73875 0.87039 0.96029 0.93483 0.14272 0.22266 0.22395 1.17447 0.81412 0.77526 0.50449 0.88477 0.94582 0.73698 0.11906 0.16639 0.20390 0.49665 0.19470 0.51224 0.21153 0.51471 0.24364 0.50462 0.23876 0.50654 0.22656 0.50335 0.23128 0.51253 0.23576 0.46903 0.14649 -0.9105 -1.4089 -0.5344 1.7606 -62.0259 -109.0475 -94.9816 -6.4057 2.0066 -0.3758 26.6591 -20.3625 -6.2966 -6.4057 2.0066 -0.3758 -2.9455 -18.3792 1.1234 -3.5654 -10.0295 27.5180 1.3360 6.1616 20.7595 6.5663 -1875.5309 -1619.5668 -313.8382 85.0463 -63.2693 -11.6598 16.6099 -15.6180 43.6129 -542.1762 -471.2024 -293.4520 -6.9335 -12.9040 5.0957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.11799999999988 AuxInfo=1/0/N:15,14,13,16,11,9,7,10,8,12,6,5,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1,14.1,16.1/rA:24O1OO1O1NN2CC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s5;s5s6;s8;s1s7s9;s3s5;s2s4s7;s9;s13;s11;s6s14;s7;s13;s14;s15;s15;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.296704 0.000000 5.964759 5.515094 0.000000 3.922663 2.332739 4.515132 0.000000 3.633596 3.658296 2.349678 2.940996 0.000000 4.850686 5.907645 2.884611 4.663938 2.463638 0.000000 2.517888 2.384000 3.706530 2.485269 1.479840 3.676463 0.000000 3.591490 4.634857 2.948683 3.682709 1.419164 1.356077 2.367241 0.000000 2.466025 4.454556 4.324878 3.866868 2.343268 2.461421 2.419423 1.429477 0.000000 1.253181 3.206363 4.748662 3.291043 2.427247 3.669428 1.583493 2.367199 1.463759 0.000000 4.971319 4.273435 1.252461 3.501492 1.432234 3.062081 2.566709 2.549961 3.727213 3.814123 0.000000 3.090919 1.393236 4.424879 1.246012 2.514515 4.638655 1.530946 3.436253 3.460238 2.530167 3.242280 0.000000 3.192389 5.707810 5.363624 5.026464 3.663763 2.889011 3.814821 2.454031 1.409907 2.610831 4.971041 4.753363 0.000000 4.567646 6.805155 5.309859 5.794987 4.169500 2.474311 4.744368 2.761064 2.407646 3.826606 5.244581 5.697705 1.410688 0.000000 5.421152 3.768246 2.439039 3.467753 2.503148 4.558273 2.919705 3.866979 4.806376 4.460772 1.526130 3.115583 6.161073 6.623804 0.000000 5.188560 6.830831 4.215357 5.589017 3.651981 1.366927 4.631746 2.298965 2.740797 4.179174 4.415165 5.593148 2.438435 1.422010 5.897693 0.000000 2.816560 2.422720 4.041049 3.303519 2.159515 4.413755 1.102605 3.151852 3.181851 2.195537 2.886013 2.157697 4.529133 5.492856 2.900759 5.389364 0.000000 3.057689 5.981688 6.385931 5.544642 4.521905 3.983240 4.374436 3.451032 2.178659 2.920809 5.894296 5.209745 1.094433 2.200591 6.972506 3.450350 5.006795 0.000000 5.363376 7.798504 6.308631 6.776883 5.262595 3.440106 5.800656 3.852387 3.417084 4.772854 6.315697 6.719084 2.189869 1.093249 7.711121 2.181358 6.533212 2.567964 0.000000 5.510254 3.398830 3.080246 2.789987 2.881290 4.933297 3.090993 4.204716 5.049980 4.619421 2.170702 2.735098 6.400214 6.911510 1.105289 6.237315 3.286119 7.168268 7.990865 0.000000 5.031662 3.301115 3.244097 3.712140 2.768054 5.061446 2.703285 4.165299 4.856131 4.241302 2.212126 3.009546 6.248123 6.890310 1.104277 6.337578 2.290059 6.945947 7.979752 1.789002 0.000000 6.479175 4.779512 2.536454 4.456553 3.399715 5.141296 3.983202 4.666429 5.735632 5.497788 2.132236 4.197557 7.046119 7.374943 1.099535 6.505131 3.876043 7.911131 8.444534 1.789260 1.793943 0.000000 6.283339 7.836894 4.623528 6.461574 4.532509 2.080270 5.637526 3.273668 3.836567 5.270280 5.072268 6.560629 3.435771 2.188443 6.586699 1.096081 6.379659 4.369876 2.514413 6.940124 7.124086 7.068632 0.000000 3.984024 0.995461 6.187940 2.438595 4.437984 6.604719 3.264964 5.380668 5.192584 3.992561 4.974979 1.971751 6.381662 7.468830 4.365024 7.506786 3.408501 6.608862 8.434044 3.776669 4.004413 5.319953 8.491617 0.000000 0.7488223 0.5066293 0.3383419 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= 174 174 174 174 174 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 33256 LenC2= 5843 LenP2D= 20111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.96D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -794.909659058800 -794.563553349669 0.346105709131 -795.180237508947 -0.616684159278 -795.254825714329 -0.074588205382 -795.273487313729 -0.018661599400 -795.277426861935 -0.003939548206 -795.278133060958 -0.000706199023 -795.278174579240 -0.000041518282 -795.278178182236 -0.000003602996 -795.278169476370 0.000008705867 -795.278169159369 0.000000317001 -795.278169766751 -0.000000607381 -795.278169834517 -0.000000067767 -795.278169853944 -0.000000019427 -795.278169855254 -0.000000001310 -795.278169855437 -0.000000000184 -795.278169855442 -0.000000000005 -795.278169855456 -0.000000000014 -795.278169855 18 7.925063078816e+02 -4.032545801470e+03 1.358451465874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.58216740e-01 -5.54315425e-01 -2.10254274e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.010885386 -0.086790022 -0.015283814 -0.024266368 -0.006206417 -0.017704442 0.038173880 0.067058636 -0.004024707 0.022579089 -0.004022696 0.069170901 0.001408500 -0.006571390 0.002252771 -0.009386648 0.003891871 -0.001215206 0.002437326 0.009647753 -0.009989414 0.003272930 -0.000710716 -0.000878402 -0.005792446 0.008594699 0.001370855 0.005355041 0.082771440 0.011545497 -0.018715701 -0.062482445 0.002869559 -0.016045315 0.003011920 -0.053502926 0.003455340 -0.010857581 -0.001246194 0.011824431 -0.001524931 0.001894438 -0.020973142 0.006950076 -0.003865664 -0.000079190 0.007127338 0.000795045 0.003908635 -0.001197936 0.012876072 0.000042626 -0.001791450 -0.000001972 0.004075416 -0.000265195 0.000939111 0.000804787 -0.001984231 0.002360929 0.001189440 -0.002912199 0.000184944 0.004706530 -0.000067567 0.000774284 -0.001522280 -0.002535789 -0.000411130 0.004432506 0.000866832 0.001089463 0.086790022 0.022389990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -795.295859279178 -795.295953317302 -0.000094038124 -795.295952745615 0.000000571687 -795.295953756534 -0.000001010919 -795.295971608289 -0.000017851756 -795.295971711598 -0.000000103308 -795.295971764889 -0.000000053292 -795.295971896494 -0.000000131604 -795.295971924390 -0.000000027896 -795.295971925754 -0.000000001364 -795.295971925775 -0.000000000021 -795.295971925818 -0.000000000043 -795.295971925814 0.000000000005 -795.295971926 13 7.917908416807e+02 -4.016152294046e+03 1.350664852391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13256 0.85909 0.98238 0.85723 1.31394 1.06419 0.98240 0.41459 0.20759 0.33964 1.13237 0.85934 0.95667 0.88693 1.07122 1.18450 1.18822 0.29159 0.41700 0.40388 1.13256 0.85911 0.98066 0.86142 1.26145 1.11620 0.98884 0.35618 0.27133 0.35789 1.13256 0.85910 0.98156 0.84599 1.22931 1.08231 1.05755 0.42786 0.37533 0.20580 1.15921 0.83098 0.82030 0.74315 0.96017 0.95525 1.16349 0.11681 0.07408 0.40439 1.15977 0.83025 0.89286 0.75595 0.91946 1.15699 0.84435 -0.10062 0.24053 0.25153 1.17429 0.81399 0.72944 0.65490 0.89374 0.80083 0.93113 0.06516 0.01255 0.18246 1.17437 0.81388 0.77223 0.31535 0.84180 0.92476 0.78897 -0.03110 0.17222 0.17601 1.17425 0.81392 0.75066 0.41477 0.91864 0.90096 0.82948 -0.06136 -0.14173 0.21590 1.17459 0.81371 0.78642 0.36613 0.89858 0.86363 0.71380 0.11534 0.07897 0.16540 1.17459 0.81414 0.79713 0.24262 0.91131 0.82142 0.72985 0.04564 0.09044 0.15432 1.17465 0.81393 0.80913 0.22338 0.80418 0.75208 0.87579 0.11981 0.14723 0.08949 1.17443 0.81403 0.76127 0.54560 0.90812 0.96387 0.72278 0.02630 0.16766 0.18978 1.17438 0.81417 0.75510 0.51433 0.93734 0.90365 0.77697 0.13223 -0.06848 0.23627 1.17417 0.81427 0.72467 0.73907 0.85800 0.95648 0.93202 0.14694 0.22666 0.21122 1.17449 0.81412 0.77673 0.50510 0.88684 0.94061 0.73160 0.11731 0.16563 0.20558 0.50323 0.18344 0.51035 0.21125 0.51165 0.24665 0.50311 0.23056 0.50793 0.25699 0.50448 0.22496 0.51413 0.23202 0.47037 0.14016 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 O O O O N N C C C C C C C C C C H H H H H H H H -0.153605 -0.391718 -0.185648 -0.197373 -0.227834 0.048939 -0.258492 0.051507 0.184505 0.023450 0.218517 0.190334 -0.273838 -0.175950 -0.783505 -0.318012 0.313325 0.278401 0.241706 0.266337 0.235075 0.270559 0.253858 0.389462 0.00000 -1.47599242e-01 -9.02712492e-01 -2.67934555e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3752 -2.2945 -0.6810 2.4226 -63.4347 -109.5477 -94.8469 -5.0053 2.5321 -4.5376 25.8417 -20.2712 -5.5704 -5.0053 2.5321 -4.5376 16.0750 -32.6155 -1.5116 -6.8173 -18.3542 24.3973 2.6006 0.5210 23.3381 14.9630 -1906.2143 -1709.3103 -314.2321 93.6804 -44.8503 -16.8176 -16.8373 -6.7481 21.0987 -528.0009 -466.2480 -298.0486 -33.9636 -29.3710 12.1225 0 -795.2959719 4.848E-9 1.418E-4 19.2126576,-15.0711781,-4.1414795,-3.7213008,1.8825254,-3.3735775 C01 [X(C10H8N2O4)] -0.1475992 -0.9027125 -0.2679346 @ 0.000016563 0.000100833 -0.000233681 0.000080554 0.000175137 0.000030880 -0.000196520 -0.000220047 0.000029402 -0.000084676 -0.000027872 -0.000242104 -0.000082735 0.000289801 -0.000188418 0.000075866 0.000027330 -0.000075123 -0.000021591 -0.000135814 -0.000001617 -0.000072709 -0.000005144 0.000403085 -0.000015132 -0.000059091 -0.000380830 -0.000111967 -0.000064859 0.000704163 0.000176788 0.000051054 -0.000108229 0.000155315 -0.000159563 0.000110222 0.000124728 0.000096565 -0.000042269 -0.000137515 -0.000032516 0.000020534 0.000126303 -0.000096338 0.000025689 0.000019094 -0.000049882 -0.000023638 -0.000026721 0.000053285 -0.000099210 -0.000007898 0.000015543 0.000005975 0.000001379 0.000015113 0.000006150 -0.000042694 0.000022178 0.000010933 -0.000008104 0.000006548 0.000004103 0.000008446 0.000014188 0.000018668 0.000009646 0.000008911 -0.000007674 0.000013577 -0.000025361 0.000032988 212.11799999999988 AuxInfo=1/0/N:15,14,13,16,11,9,7,10,8,12,6,5,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1,14.1,16.1/rA:24O1OO1O1NN2CC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s5;s5s6;s8;s1s7s9;s3s5;s2s4s7;s9;s13;s11;s6s14;s7;s13;s14;s15;s15;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000280664 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H8N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:15,14,13,16,11,9,7,10,8,12,6,5,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1,14.1,16.1/rA:24O1OO1O1NN2CC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s5;s5s6;s8;s1s7s9;s3s5;s2s4s7;s9;s13;s11;s6s14;s7;s13;s14;s15;s15;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13953.inp" -scrdir="/scratch/" chk=000280664-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 000280664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000729 0.000148 0.026979 0.005913 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.031621e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.4006441093 176 416 176 57 57 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 24 24 24 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 0 212.11799999999988 AuxInfo=1/0/N:15,14,13,16,11,9,7,10,8,12,6,5,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1,14.1,16.1/rA:24O1OO1O1NN2CC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s5;s5s6;s8;s1s7s9;s3s5;s2s4s7;s9;s13;s11;s6s14;s7;s13;s14;s15;s15;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.296704 0.000000 5.964759 5.515094 0.000000 3.922662 2.332738 4.515132 0.000000 3.633597 3.658296 2.349679 2.940996 0.000000 4.850686 5.907645 2.884611 4.663938 2.463638 0.000000 2.517888 2.384000 3.706530 2.485269 1.479840 3.676463 0.000000 3.591491 4.634858 2.948683 3.682709 1.419164 1.356076 2.367241 0.000000 2.466025 4.454556 4.324878 3.866868 2.343268 2.461420 2.419423 1.429477 0.000000 1.253182 3.206362 4.748662 3.291043 2.427247 3.669428 1.583493 2.367199 1.463760 0.000000 4.971319 4.273435 1.252461 3.501492 1.432233 3.062081 2.566709 2.549960 3.727212 3.814122 0.000000 3.090918 1.393236 4.424879 1.246011 2.514515 4.638656 1.530947 3.436254 3.460239 2.530167 3.242280 0.000000 3.192390 5.707811 5.363623 5.026464 3.663763 2.889011 3.814821 2.454031 1.409908 2.610831 4.971040 4.753363 0.000000 4.567647 6.805156 5.309858 5.794988 4.169500 2.474310 4.744368 2.761064 2.407646 3.826606 5.244580 5.697706 1.410688 0.000000 5.421152 3.768245 2.439040 3.467752 2.503148 4.558273 2.919705 3.866979 4.806376 4.460771 1.526130 3.115584 6.161073 6.623804 0.000000 5.188560 6.830830 4.215356 5.589018 3.651981 1.366927 4.631745 2.298965 2.740796 4.179174 4.415165 5.593148 2.438434 1.422010 5.897693 0.000000 2.816560 2.422721 4.041050 3.303519 2.159515 4.413755 1.102605 3.151852 3.181851 2.195536 2.886013 2.157698 4.529133 5.492856 2.900759 5.389364 0.000000 3.057689 5.981688 6.385930 5.544642 4.521905 3.983240 4.374435 3.451031 2.178659 2.920809 5.894295 5.209745 1.094433 2.200591 6.972506 3.450349 5.006794 0.000000 5.363377 7.798505 6.308630 6.776883 5.262595 3.440105 5.800656 3.852387 3.417085 4.772854 6.315696 6.719084 2.189869 1.093249 7.711121 2.181358 6.533212 2.567964 0.000000 5.510254 3.398831 3.080246 2.789987 2.881290 4.933296 3.090993 4.204716 5.049979 4.619421 2.170702 2.735098 6.400214 6.911510 1.105288 6.237314 3.286119 7.168268 7.990864 0.000000 5.031662 3.301115 3.244098 3.712140 2.768055 5.061446 2.703285 4.165299 4.856131 4.241302 2.212127 3.009546 6.248123 6.890311 1.104277 6.337578 2.290059 6.945947 7.979753 1.789002 0.000000 6.479174 4.779512 2.536454 4.456553 3.399714 5.141296 3.983201 4.666428 5.735631 5.497787 2.132236 4.197557 7.046119 7.374942 1.099535 6.505131 3.876043 7.911130 8.444533 1.789259 1.793943 0.000000 6.283339 7.836894 4.623527 6.461574 4.532509 2.080270 5.637526 3.273668 3.836567 5.270281 5.072268 6.560629 3.435771 2.188443 6.586699 1.096081 6.379659 4.369876 2.514413 6.940123 7.124086 7.068631 0.000000 3.984023 0.995460 6.187940 2.438594 4.437984 6.604719 3.264964 5.380669 5.192584 3.992560 4.974979 1.971750 6.381662 7.468831 4.365024 7.506785 3.408501 6.608861 8.434044 3.776670 4.004413 5.319954 8.491617 0.000000 C10H8N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:15,14,13,16,11,9,7,10,8,12,6,5,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1,14.1,16.1/rA:24O1OO1O1NN2CC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s5;s5s6;s8;s1s7s9;s3s5;s2s4s7;s9;s13;s11;s6s14;s7;s13;s14;s15;s15;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7488223 0.5066292 0.3383419 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 33256 LenC2= 5843 LenP2D= 20111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.96D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -794.912722515679 -794.177043003284 0.735679512395 -794.633924387400 -0.456881384115 -793.319865702292 1.314058685108 -795.261004302689 -1.941138600397 -795.265298310229 -0.004294007540 -795.293717287931 -0.028418977702 -795.295420852792 -0.001703564861 -795.295946948374 -0.000526095582 -795.295988744585 -0.000041796210 -795.296005816648 -0.000017072064 -795.296008981525 -0.000003164877 -795.295971645361 0.000037336164 -795.295971309806 0.000000335555 -795.295971988563 -0.000000678757 -795.295972049972 -0.000000061410 -795.295972085870 -0.000000035898 -795.295972089910 -0.000000004040 -795.295972090034 -0.000000000123 -795.295972090043 -0.000000000009 -795.295972090040 0.000000000003 -795.295972090 21 7.917908503689e+02 -4.016152372702e+03 1.350664906134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093500. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.04D-15 1.33D-09 XBig12= 4.63D+02 1.44D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.04D-15 1.33D-09 XBig12= 1.73D+02 2.58D+00. 72 vectors produced by pass 2 Test12= 9.04D-15 1.33D-09 XBig12= 8.99D-01 1.13D-01. 72 vectors produced by pass 3 Test12= 9.04D-15 1.33D-09 XBig12= 6.24D-04 2.00D-03. 63 vectors produced by pass 4 Test12= 9.04D-15 1.33D-09 XBig12= 1.11D-07 2.51D-05. 17 vectors produced by pass 5 Test12= 9.04D-15 1.33D-09 XBig12= 1.43D-11 3.68D-07. 3 vectors produced by pass 6 Test12= 9.04D-15 1.33D-09 XBig12= 3.69D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 371 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.261 1.181 150.158 10.598 9.440 76.134 315.159 29.314 358.983 36.506 48.815 148.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1197.500S 2018-03-24T14:43:08.000+01:00 -18.84011 -18.79709 -18.78860 -18.75593 -14.07663 -14.02398 -10.07062 -10.02722 -10.02662 -10.01166 -9.99641 -9.96885 -9.95665 -9.95006 -9.94067 -9.91589 -1.04804 -0.98680 -0.97562 -0.96888 -0.92635 -0.88017 -0.77654 -0.73756 -0.72914 -0.68679 -0.64362 -0.61068 -0.58683 -0.54765 -0.53783 -0.50378 -0.48503 -0.48004 -0.45401 -0.44336 -0.43745 -0.42368 -0.41860 -0.40086 -0.39783 -0.39404 -0.38172 -0.37639 -0.37013 -0.36615 -0.36213 -0.35692 -0.33879 -0.30519 -0.29723 -0.28419 -0.26467 -0.24593 -0.23850 -0.22946 -0.20431 -0.12995 -0.08532 -0.08284 -0.03646 -0.03003 0.01287 0.05831 0.07930 0.08076 0.08936 0.09456 0.10302 0.11057 0.11409 0.12358 0.12550 0.15181 0.15496 0.16896 0.17867 0.18445 0.19407 0.20675 0.21452 0.21881 0.22840 0.23504 0.25126 0.25338 0.26283 0.26345 0.28049 0.29254 0.30110 0.31111 0.32486 0.32652 0.33050 0.33792 0.35398 0.35945 0.37083 0.37949 0.38292 0.39206 0.40977 0.41544 0.42695 0.44402 0.44747 0.47030 0.47653 0.48688 0.49968 0.50467 0.51685 0.53960 0.55129 0.57241 0.58060 0.58739 0.60426 0.62708 0.64708 0.65609 0.67504 0.69061 0.72321 0.74537 0.75009 0.77557 0.78008 0.78446 0.79523 0.81046 0.81270 0.83485 0.86294 0.87288 0.89024 0.90297 0.94588 0.95753 0.98426 1.00676 1.03524 1.04472 1.07841 1.09506 1.09937 1.12044 1.12603 1.14000 1.19572 1.27920 1.29541 1.37456 1.43205 1.49607 1.62313 1.65604 1.68620 1.71621 22.27039 22.40234 22.41016 22.44859 22.54429 22.56972 22.57152 22.60701 22.64340 22.71898 31.48121 31.53544 41.43863 41.50696 41.52954 41.53617 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 O O O O N N C C C C C C C C C C H H H H H H H H -0.153623 -0.391696 -0.185668 -0.197339 -0.227821 0.048954 -0.258452 0.051473 0.184504 0.023502 0.218506 0.190209 -0.273837 -0.175954 -0.783476 -0.317998 0.313324 0.278404 0.241709 0.266340 0.235065 0.270562 0.253852 0.389462 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N C C C C C C C C C C -0.153623 -0.002234 -0.185668 -0.197339 -0.227821 0.048954 0.054872 0.051473 0.184504 0.023502 0.218506 0.190209 0.004567 0.065755 -0.011509 -0.064146 0.00000 -1.44971075e-01 -8.96253498e-01 -2.90218099e-01 1.79260911e+02 1.18078838e+00 1.50157545e+02 1.05980931e+01 9.43969237e+00 7.61337316e+01 -5.1611 0.0002 0.0003 0.0004 6.1232 9.9820 37.9686 49.2548 53.0201 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 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 37.9513 49.1925 52.9957 84.1004 112.4019 137.8155 152.6815 173.9996 218.1034 263.9685 317.8519 346.4040 356.6007 387.6511 408.5991 504.2895 526.9106 538.1980 552.1481 561.4729 589.0807 595.2251 636.9579 663.8085 716.4288 777.2939 788.1131 807.4916 831.8967 889.3345 910.8482 956.2009 972.2466 987.9041 1022.1381 1026.5380 1033.8923 1044.1203 1078.0443 1151.7865 1163.6950 1188.7328 1231.8233 1236.8608 1285.4069 1310.3195 1322.2410 1355.2861 1381.9319 1402.4148 1444.0909 1454.5236 1470.7457 1547.6448 1593.2219 1639.7487 1648.1192 1670.5984 2994.7865 3061.1115 3083.3819 3133.2627 3139.7131 3158.3106 3181.7570 3519.4554 8.8439 5.5739 5.5821 3.9105 3.3901 8.2332 1.3917 5.8271 6.4523 7.2600 7.4723 6.8819 4.4021 7.8712 4.5046 3.2532 2.7490 7.6524 4.2733 3.7558 3.3354 3.3256 2.2837 4.3982 7.5277 7.5981 2.1089 2.4597 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