Gaussian 09 GINC-KIMIK2020 CBGUSER 000271800 EM64L-G09RevD.01 15-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 144.08709999999996 0 1 AuxInfo=1/0/N:11,6,7,8,9,5,10,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s6;s1s7;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15170.inp" -scrdir="/scratch/" chk=000271800.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 000271800 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 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 8 9 10 5 10 21 10 11 22 6 7 12 8 13 14 9 15 16 17 18 19 20 23 24 25 1.4422 1.4404 1.222 1.4947 1.4201 1.0186 1.4204 1.4827 1.0183 1.5421 1.5402 1.1267 1.5273 1.1092 1.1077 1.5298 1.1071 1.1094 1.103 1.106 1.1061 1.1032 1.1025 1.1093 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 8 5 5 10 10 10 11 3 3 3 6 6 7 5 5 5 8 8 13 5 5 5 9 9 15 1 1 1 6 6 17 1 1 1 7 7 19 2 2 3 4 4 4 23 23 24 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 9 10 21 21 11 22 22 6 7 12 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 3 4 4 23 24 25 24 25 25 113.9085 117.273 114.6377 118.6268 116.5896 118.6283 113.7682 112.3701 108.8842 106.8701 110.5527 108.6102 109.4566 112.2056 108.4732 110.2672 109.4304 110.7031 105.5144 112.4041 110.4412 108.1485 110.2786 109.338 105.9985 111.3615 108.9089 101.6763 112.3419 112.314 109.695 111.7046 101.7246 108.8539 112.155 112.242 109.6319 122.4115 122.6952 114.8902 108.7601 110.1871 113.0113 107.8765 109.3263 107.5519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 9 9 9 8 8 8 10 10 10 21 21 21 5 5 21 21 11 11 22 22 10 10 10 22 22 22 3 3 3 7 7 7 12 12 12 3 3 3 6 6 6 12 12 12 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 17 18 7 19 20 6 7 12 6 7 12 2 4 2 4 2 3 2 3 23 24 25 23 24 25 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 1 17 18 1 17 18 1 17 18 1 19 20 1 19 20 1 19 20 58.237 -66.1956 178.0474 -57.6103 -177.4218 66.8909 -79.1368 158.0422 39.9035 66.9061 -55.915 -174.0536 -12.9018 166.4727 -157.5616 21.8128 -14.4352 166.1923 -156.3138 24.3138 148.9635 30.9106 -89.4366 -67.341 174.606 54.2588 -73.1985 165.7905 50.704 48.6783 -72.3327 172.5808 168.7854 47.7743 -67.3121 75.8997 -47.7235 -163.2993 -48.0065 -171.6297 72.7945 -167.6048 68.772 -46.8037 -53.3643 69.1123 -166.6565 67.094 -170.4295 -46.1983 -177.0233 -54.5468 69.6844 52.1331 165.6002 -70.4521 175.8469 -70.686 53.2617 -67.9815 45.4856 169.4333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4223 LenP2D= 14665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.69D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00328 0.00554 0.00599 0.00630 0.00881 0.01015 0.01289 0.01419 0.02517 0.03310 0.04356 0.04549 0.04775 0.05065 0.05378 0.05548 0.05804 0.05989 0.06328 0.06533 0.07018 0.07526 0.08042 0.08266 0.08380 0.08904 0.10828 0.11787 0.12296 0.13134 0.14327 0.15575 0.15927 0.15971 0.16050 0.16100 0.16546 0.17837 0.21933 0.22188 0.22267 0.24975 0.25361 0.27698 0.28236 0.28704 0.29965 0.31447 0.32677 0.32716 0.32765 0.32800 0.32931 0.33022 0.33159 0.33305 0.33399 0.33407 0.33512 0.33653 0.34848 0.37846 0.38408 0.41863 0.42443 0.44613 0.44740 0.88640 RFO step: Lambda=-9.02759530D-08. 1 2 3 0.00142664 0.00000259 0.00000000 0.00000406 0.00000352 0.00000352 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 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.79591 2.77612 2.40513 2.79574 2.63737 1.92840 2.64266 2.76839 1.92763 2.93873 2.92498 2.08724 2.90427 2.09194 2.08812 2.91913 2.09300 2.08886 2.10421 2.08272 2.08381 2.11099 2.09099 2.08260 2.09171 1.94068 2.10518 2.07056 2.10566 2.11378 2.09603 2.07267 1.95553 1.92124 1.86092 1.91157 1.89102 1.92279 1.93779 1.89675 1.90453 1.90782 1.93314 1.88262 1.94885 1.92999 1.88823 1.92396 1.89049 1.88021 1.94917 1.90845 1.82830 1.92501 1.95219 1.89774 1.95117 1.83587 1.91096 1.94061 1.93929 1.88199 2.13104 2.14297 2.00918 1.94742 1.86856 1.95138 1.89903 1.90111 1.89484 1.03343 -1.10207 -3.13340 -1.01579 -3.12397 1.14100 -1.36221 2.78932 0.70389 1.71562 -0.41603 -2.50146 -0.00576 3.13792 -3.08231 0.06137 0.00222 -3.14147 -3.09848 0.04101 2.11756 0.04154 -2.03163 -1.06439 -3.14041 1.06961 -1.22229 2.96200 0.91326 0.91488 -1.18402 3.05043 3.01273 0.91384 -1.13490 1.25449 -0.89466 -2.94991 -0.90298 -3.05213 1.17580 -2.98133 1.15270 -0.90255 -0.98862 1.13735 -3.03144 1.10370 -3.05352 -0.93912 -3.10748 -0.98151 1.13288 0.96530 3.01138 -1.17543 3.11787 -1.11923 0.97714 -1.11214 0.93394 3.03031 -0.00002 0.00001 -0.00007 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 0.00003 0.00001 0.00004 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00007 0.00010 0.00027 -0.00016 -0.00003 0.00000 -0.00006 -0.00013 -0.00003 -0.00002 0.00003 0.00007 0.00009 -0.00004 -0.00004 -0.00001 -0.00005 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00006 -0.00029 0.00001 0.00018 -0.00025 -0.00008 -0.00028 0.00028 0.00007 0.00009 -0.00016 -0.00018 0.00009 0.00009 -0.00003 -0.00011 0.00024 -0.00015 -0.00017 0.00023 -0.00008 0.00015 -0.00010 -0.00017 -0.00007 0.00028 -0.00002 -0.00006 0.00012 0.00001 0.00000 -0.00004 -0.00005 0.00004 -0.00014 0.00009 -0.00001 0.00008 0.00000 -0.00002 0.00002 0.00001 0.00009 -0.00006 -0.00017 0.00000 0.00013 0.00026 0.00030 0.00032 -0.00036 -0.00047 -0.00051 -0.00029 -0.00017 -0.00023 -0.00027 -0.00015 -0.00021 0.00142 0.00083 0.00138 0.00079 0.00034 0.00094 0.00188 0.00248 -0.00120 -0.00106 -0.00124 -0.00273 -0.00258 -0.00276 0.00013 0.00041 0.00006 0.00016 0.00044 0.00009 0.00023 0.00050 0.00016 -0.00023 -0.00006 -0.00042 -0.00025 -0.00008 -0.00044 -0.00031 -0.00014 -0.00050 -0.00030 -0.00038 -0.00043 -0.00055 -0.00064 -0.00068 -0.00046 -0.00055 -0.00060 0.00044 0.00051 0.00067 0.00045 0.00053 0.00068 0.00065 0.00073 0.00088 -0.00005 0.00003 -0.00011 0.00018 0.00001 0.00001 0.00010 0.00011 0.00003 -0.00001 0.00005 -0.00001 0.00000 0.00005 -0.00001 0.00004 0.00004 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00005 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00008 0.00004 -0.00014 0.00011 0.00001 0.00021 0.00003 -0.00019 -0.00018 0.00002 0.00007 -0.00011 -0.00004 0.00012 -0.00008 0.00009 0.00000 -0.00001 0.00014 -0.00006 -0.00018 0.00000 0.00010 0.00002 -0.00002 -0.00011 0.00001 -0.00003 -0.00006 0.00002 -0.00003 0.00009 0.00001 -0.00012 0.00002 0.00009 0.00026 -0.00012 -0.00005 -0.00007 -0.00003 0.00000 0.00014 0.00009 0.00002 -0.00002 0.00008 0.00009 -0.00016 -0.00028 -0.00020 -0.00040 -0.00052 -0.00044 0.00075 0.00116 0.00099 0.00141 0.00130 0.00088 0.00201 0.00159 -0.00336 -0.00335 -0.00325 -0.00405 -0.00404 -0.00394 -0.00026 -0.00028 -0.00017 -0.00015 -0.00017 -0.00006 -0.00046 -0.00048 -0.00037 0.00038 0.00013 0.00035 0.00021 -0.00004 0.00018 0.00054 0.00029 0.00050 -0.00005 0.00007 0.00000 0.00003 0.00015 0.00008 -0.00001 0.00011 0.00004 -0.00015 -0.00027 -0.00022 0.00002 -0.00010 -0.00005 -0.00015 -0.00027 -0.00022 -0.00012 0.00013 0.00016 0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00004 0.00008 0.00006 0.00009 0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00005 0.00008 0.00000 -0.00008 -0.00030 0.00003 0.00019 -0.00023 0.00001 -0.00023 0.00015 0.00018 0.00010 0.00005 -0.00015 -0.00010 -0.00008 -0.00001 -0.00004 0.00013 -0.00019 -0.00005 0.00015 0.00001 0.00015 -0.00011 -0.00003 -0.00013 0.00010 -0.00002 0.00004 0.00014 0.00000 -0.00011 -0.00003 -0.00008 -0.00002 -0.00012 0.00006 0.00008 0.00009 -0.00012 0.00000 0.00012 0.00027 -0.00003 -0.00011 -0.00024 -0.00003 0.00013 0.00040 0.00039 0.00034 -0.00038 -0.00039 -0.00042 -0.00045 -0.00045 -0.00044 -0.00067 -0.00067 -0.00066 0.00217 0.00199 0.00238 0.00220 0.00165 0.00183 0.00389 0.00407 -0.00456 -0.00441 -0.00448 -0.00678 -0.00662 -0.00670 -0.00013 0.00013 -0.00011 0.00001 0.00027 0.00003 -0.00024 0.00002 -0.00021 0.00015 0.00007 -0.00007 -0.00004 -0.00012 -0.00026 0.00023 0.00015 0.00000 -0.00034 -0.00031 -0.00043 -0.00052 -0.00048 -0.00060 -0.00047 -0.00044 -0.00056 0.00029 0.00024 0.00045 0.00047 0.00042 0.00063 0.00050 0.00046 0.00066 2.79579 2.77625 2.40529 2.79575 2.63735 1.92841 2.64270 2.76838 1.92763 2.93870 2.92507 2.08729 2.90436 2.09195 2.08807 2.91915 2.09299 2.08884 2.10421 2.08272 2.08378 2.11093 2.09107 2.08260 2.09163 1.94038 2.10521 2.07075 2.10543 2.11378 2.09579 2.07282 1.95570 1.92134 1.86097 1.91142 1.89092 1.92271 1.93778 1.89671 1.90466 1.90763 1.93310 1.88278 1.94886 1.93014 1.88812 1.92394 1.89036 1.88031 1.94914 1.90849 1.82844 1.92501 1.95208 1.89770 1.95109 1.83584 1.91084 1.94066 1.93937 1.88208 2.13092 2.14297 2.00930 1.94769 1.86853 1.95127 1.89879 1.90108 1.89496 1.03383 -1.10168 -3.13306 -1.01617 -3.12436 1.14058 -1.36266 2.78887 0.70345 1.71495 -0.41670 -2.50212 -0.00360 3.13991 -3.07993 0.06357 0.00387 -3.13964 -3.09459 0.04508 2.11299 0.03713 -2.03611 -1.07117 3.13615 1.06291 -1.22242 2.96213 0.91315 0.91488 -1.18375 3.05046 3.01250 0.91386 -1.13511 1.25464 -0.89459 -2.94998 -0.90302 -3.05225 1.17555 -2.98111 1.15285 -0.90255 -0.98896 1.13704 -3.03186 1.10318 -3.05400 -0.93972 -3.10795 -0.98195 1.13233 0.96559 3.01163 -1.17498 3.11834 -1.11880 0.97777 -1.11164 0.93440 3.03097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.009538 0.001427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.924981e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 8 9 10 5 10 21 10 11 22 6 7 12 8 13 14 9 15 16 17 18 19 20 23 24 25 1.4795 1.4691 1.2727 1.4794 1.3956 1.0205 1.3984 1.465 1.0201 1.5551 1.5478 1.1045 1.5369 1.107 1.105 1.5447 1.1076 1.1054 1.1135 1.1021 1.1027 1.1171 1.1065 1.1021 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 8 5 5 10 10 10 11 3 3 3 6 6 7 5 5 5 8 8 13 5 5 5 9 9 15 1 1 1 6 6 17 1 1 1 7 7 19 2 2 3 4 4 4 23 23 24 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 9 10 21 21 11 22 22 6 7 12 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 3 4 4 23 24 25 24 25 25 111.1925 120.6176 118.6346 120.6455 121.1106 120.0935 118.7554 112.0435 110.079 106.6226 109.5248 108.3476 110.1676 111.0273 108.6757 109.1217 109.3099 110.7608 107.8664 111.6606 110.5804 108.1876 110.235 108.3172 107.7281 111.679 109.3459 104.7538 110.2952 111.8525 108.7322 111.7936 105.1874 109.4901 111.1887 111.1131 107.8302 122.0995 122.7829 115.1175 111.5792 107.0607 111.8056 108.8062 108.9255 108.5661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 9 9 9 8 8 8 10 10 10 21 21 21 5 5 21 21 11 11 22 22 10 10 10 22 22 22 3 3 3 7 7 7 12 12 12 3 3 3 6 6 6 12 12 12 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 9 9 9 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 17 18 7 19 20 6 7 12 6 7 12 2 4 2 4 2 3 2 3 23 24 25 23 24 25 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 1 17 18 1 17 18 1 17 18 1 19 20 1 19 20 1 19 59.2111 -63.144 -179.5308 -58.2007 -178.9905 65.3744 -78.049 159.8162 40.3299 98.2979 -23.8369 -143.3232 -0.3302 179.7893 -176.6033 3.5162 0.1274 -179.993 -177.5299 2.3497 121.327 2.3799 -116.4037 -60.985 180.0679 61.2843 -70.0321 169.7101 52.326 52.4185 -67.8394 174.7766 172.6169 52.359 -65.025 71.8771 -51.26 -169.0173 -51.737 -174.8742 67.3685 -170.8179 66.045 -51.7123 -56.6438 65.1654 -173.6886 63.2371 -174.9537 -53.8077 -178.0457 -56.2365 64.9095 55.3075 172.5396 -67.3471 178.6408 -64.1271 55.9862 -63.7212 53.5109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.08709999999996 AuxInfo=1/0/N:11,6,7,8,9,5,10,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s6;s1s7;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.467703 0.000000 3.690260 2.317391 0.000000 5.790189 2.320797 2.394259 0.000000 2.915355 2.788393 1.494710 3.749622 0.000000 2.452999 3.373554 2.523252 4.368641 1.542116 0.000000 2.458634 4.204190 2.469168 4.855900 1.540250 2.533425 0.000000 1.442203 4.578423 3.163299 4.944016 2.547741 1.527290 2.909000 0.000000 1.440389 5.201735 3.134138 5.374023 2.551246 2.907462 1.529816 2.416291 0.000000 4.920971 1.221974 1.420133 1.420449 2.489237 3.227121 3.757654 4.108049 4.529349 0.000000 7.197817 2.775829 3.731917 1.482738 4.958725 5.540265 6.154767 6.268446 6.806896 2.470143 0.000000 3.881959 2.434617 2.116838 4.004849 1.126680 2.180936 2.190401 3.499492 3.508128 2.603964 4.964371 0.000000 2.769231 3.983963 3.449687 5.337174 2.166204 1.109200 2.862115 2.165651 3.360736 4.091353 6.412435 2.411152 0.000000 3.410461 2.897039 2.719271 3.969349 2.188251 1.107665 3.495081 2.180750 3.905822 2.925458 4.968627 2.566482 1.764798 0.000000 3.409663 4.382708 2.629411 4.839032 2.188433 3.495405 1.107137 3.899241 2.177183 3.860222 6.080749 2.589760 3.881230 4.338190 0.000000 2.782213 4.757293 3.403331 5.771452 2.160494 2.861328 1.109434 3.371122 2.166847 4.550741 6.988246 2.412337 2.746842 3.875079 1.770216 0.000000 2.080292 4.538128 2.967916 4.384427 2.904903 2.197730 3.358655 1.103015 2.719239 3.841741 5.747253 3.944961 3.098631 2.520944 4.162114 4.077469 0.000000 1.987135 5.357606 4.205773 5.819055 3.511262 2.199642 3.864361 1.105962 3.289265 5.012473 7.069792 4.334688 2.454421 2.618057 4.908015 4.124420 1.806111 0.000000 1.986372 6.219110 4.168129 6.415375 3.510583 3.856538 2.200008 3.290150 1.106096 5.575386 7.845214 4.339292 4.102933 4.907858 2.618432 2.449018 3.666387 3.972584 0.000000 2.078160 5.212830 2.947474 4.902171 2.919034 3.370959 2.198863 2.723740 1.103188 4.326243 6.374115 3.963767 4.079931 4.188473 2.507316 3.098115 2.561670 3.665037 1.805661 0.000000 3.416394 3.184096 1.018638 2.569159 2.131018 2.852459 2.704594 2.972409 2.851698 2.107260 4.039614 3.008594 3.882060 3.114715 2.870623 3.764522 2.486222 4.029925 3.885207 2.343634 0.000000 5.819918 3.183766 2.576822 1.018252 4.061279 4.803189 4.898899 5.149771 5.250501 2.107251 2.110062 4.471552 5.826658 4.580829 4.744683 5.909048 4.473740 6.086692 6.228069 4.606599 2.434756 0.000000 7.741477 3.721708 4.492897 2.113199 5.772101 6.190065 6.959279 6.744202 7.439260 3.330469 1.102539 5.898407 7.116489 5.546507 6.930898 7.844744 6.091458 7.473365 8.489352 6.905704 4.608944 2.502183 0.000000 7.355618 2.389077 3.993235 2.136379 4.969368 5.407475 6.316994 6.323091 7.093815 2.585484 1.109256 4.796492 6.154560 4.700893 6.353809 7.025296 5.943183 7.035650 8.152987 6.813793 4.487852 3.010642 1.787982 0.000000 7.811924 3.271531 4.184374 2.165071 5.421984 6.232118 6.482664 7.017651 7.245019 3.018719 1.101147 5.318385 7.065062 5.773312 6.227414 7.299184 6.534214 7.893392 8.223148 6.803355 4.542089 2.488230 1.797692 1.783166 0.000000 2.4995059 0.5305299 0.5246360 -9.94157 -9.93942 -9.93834 -9.92028 -9.89796 -9.89280 -0.97305 -0.94472 -0.84666 -0.82365 -0.71444 -0.69869 -0.62953 -0.58245 -0.58099 -0.53665 -0.51017 -0.49856 -0.44379 -0.42845 -0.42563 -0.40699 -0.40373 -0.39468 -0.38433 -0.36255 -0.35107 -0.34433 -0.33565 -0.32732 -0.31634 -0.31454 -0.29454 -0.24855 -0.22534 -0.20701 -0.20374 -0.19882 0.00809 0.03565 0.06415 0.07661 0.09062 0.10227 0.11635 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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 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 -18.75339 -18.72622 -14.01649 -14.01195 -10.01606 -9.94157 -9.93942 -9.93834 -9.92028 -9.89796 -9.89280 -0.97305 -0.94472 -0.84666 -0.82365 -0.71444 -0.69869 -0.62953 -0.58245 -0.58099 -0.53665 -0.51017 -0.49856 -0.44379 -0.42845 -0.42563 -0.40699 -0.40373 -0.39468 -0.38433 -0.36255 -0.35107 -0.34433 -0.33565 -0.32732 -0.31634 -0.31454 -0.29454 -0.24855 -0.22534 -0.20701 -0.20374 -0.19882 0.00809 0.03565 0.06415 0.07661 0.09062 0.10227 0.11635 0.12188 0.12714 0.13185 0.13819 0.14929 0.15379 0.15808 0.16753 0.17412 0.18337 0.18764 0.19678 0.20951 0.21152 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-0.18591 -0.34442 0.15813 0.24022 -0.03717 -0.13050 0.25399 -0.28469 -0.40701 0.14857 0.13900 -0.33293 -0.59653 0.39717 -0.18891 0.59919 -1.25089 -0.25770 0.22942 -0.25890 0.23071 0.23999 0.01688 0.16718 -0.02845 0.35264 -0.88713 -1.11921 -1.70156 -0.07962 -0.44012 0.07385 -0.21987 0.40187 -0.19713 0.51878 -0.16194 0.19691 -0.06793 0.00241 0.08609 0.01871 -0.00444 -0.02118 -0.17185 -0.00939 0.01641 0.00340 -0.00135 0.02715 -0.03823 0.00040 0.01649 0.00000 0.00001 -0.00009 -0.00010 -0.00013 -0.00002 -0.00007 -0.00001 -0.00045 -0.00002 -0.00005 0.00415 -0.00006 0.01513 0.02599 0.01909 0.00224 0.10912 0.03209 0.02806 -0.04736 0.01931 0.01896 0.04919 0.03151 -0.07177 0.08766 0.09655 0.05590 -0.11480 0.08413 -0.06870 -0.10138 0.06266 -0.04167 0.00317 -0.02331 0.01653 0.01023 -0.04896 -0.05358 0.08827 -0.04607 0.04395 -0.00608 0.01242 0.00943 0.01366 -0.00583 0.00104 -0.00890 -0.00106 -0.00356 0.00240 -0.00292 0.06170 -0.03508 -0.00198 0.01155 0.06226 0.11995 -0.03976 0.00230 -0.00185 0.01417 -0.00770 -0.02052 -0.03246 -0.01792 0.02148 -0.00182 0.01914 -0.04582 -0.00650 0.04930 -0.01044 -0.03138 0.01722 0.00315 0.01832 0.01819 -0.00625 0.08373 0.07857 0.08797 -0.06428 -0.05983 0.02333 -0.01247 0.00397 -0.09015 0.05013 -0.06647 -0.06320 0.04563 0.03793 0.07633 0.03699 0.08315 0.02971 -0.01702 0.09515 0.16295 -0.13269 0.31619 0.02054 -0.15319 0.38554 0.42398 -0.19463 0.08385 0.57651 0.12921 -0.93852 0.28414 0.29092 0.15759 0.12839 0.29692 0.22399 -0.15791 0.07953 0.12049 0.01780 0.15921 -0.04267 -0.00377 0.00948 0.00292 0.02152 0.00093 -0.00110 0.00000 0.00097 0.00886 0.00211 0.00022 -0.00090 -0.00001 -0.00007 -0.00054 0.00017 -0.00033 0.00005 0.00017 -0.00004 0.00415 0.00002 0.00016 -0.00279 -0.00019 -0.00383 -0.00431 -0.00102 -0.00035 0.00980 0.00590 0.00476 -0.01538 0.01137 0.00690 0.02859 0.01957 -0.04563 0.05285 0.06227 0.04704 -0.07232 0.05499 -0.05435 -0.08139 0.04537 -0.03597 0.00172 -0.02218 0.01927 0.01321 -0.04858 -0.03731 0.11852 -0.06592 0.24106 0.00606 0.16572 0.22176 0.23902 -0.54345 0.05114 -0.03549 -0.03033 0.34477 0.54046 -0.19878 1.08820 -0.39688 0.01156 0.06132 0.85363 1.54773 -0.62615 -0.03632 0.07907 0.17880 -0.05752 0.02426 -0.00714 -0.12100 0.14967 -0.01532 0.15664 -0.35872 -0.01771 0.27056 -0.12595 -0.29520 0.19481 -0.00660 0.16282 0.03624 -0.11002 0.31341 0.34240 0.18557 -0.05146 -0.15591 0.19176 -0.06997 -0.06439 -0.08594 -0.00498 -0.10156 0.29743 -0.14818 -0.08861 0.15502 -0.27912 -0.03000 -0.03689 0.47717 -1.08054 -0.59287 0.52114 -0.97828 0.13926 0.33557 -0.32453 -0.59887 -0.11352 -0.07949 -0.62778 -0.67918 1.73040 -0.45545 0.01387 -0.32327 -0.15979 -0.42198 -0.02228 -0.12615 0.18654 0.28274 0.08559 -0.17155 0.00668 0.02406 -0.00913 -0.01945 -0.18139 -0.01192 0.01698 0.00190 -0.00361 0.01602 -0.02452 -0.00005 0.00109 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13233 0.85943 0.94549 0.87606 1.12615 1.02486 1.28708 0.34891 0.19011 0.42646 1.13242 0.85929 0.96778 0.83577 1.27146 1.06160 1.08834 0.42634 0.30427 0.32139 1.15923 0.83109 0.82539 0.73663 0.93581 1.11417 1.03913 0.12674 0.38836 0.24619 1.15923 0.83114 0.82638 0.72844 0.94076 1.04596 1.09845 0.14205 0.26018 0.37128 1.17439 0.81416 0.72989 0.57587 0.82691 0.86035 0.88880 0.04821 0.02962 0.16330 1.17425 0.81421 0.72507 0.61048 0.91231 0.88363 0.88375 0.14758 0.14275 0.10584 1.17425 0.81420 0.72368 0.62484 0.89065 0.90377 0.88551 0.09366 0.17674 0.12878 1.17438 0.81420 0.74688 0.59041 0.83531 0.85850 0.90685 0.13589 0.15205 0.12144 1.17438 0.81420 0.74702 0.58665 0.93392 0.77441 0.89268 0.20573 0.07726 0.12986 1.17448 0.81442 0.79497 0.13944 0.85940 0.82225 0.82183 0.06426 0.11875 0.10617 1.17426 0.81444 0.73168 0.69612 0.77001 0.95949 0.95312 0.08333 0.23190 0.20948 0.50486 0.22358 0.51063 0.27467 0.50877 0.25636 0.50931 0.27254 0.51063 0.27541 0.51926 0.30219 0.51557 0.25748 0.51549 0.25684 0.52027 0.31004 0.50226 0.22657 0.50193 0.21581 0.51350 0.26123 0.50176 0.22328 0.51426 0.26407 -0.8115 2.6204 1.6795 3.2165 -71.0339 -63.4593 -66.9560 -4.7895 -8.6711 0.3815 -3.8842 3.6905 0.1937 -4.7895 -8.6711 0.3815 -67.5753 -6.7137 -10.1862 7.3410 16.0065 -1.1633 4.6704 0.6095 4.0993 -3.0781 -2262.1088 -357.6642 -332.6910 -10.9692 -50.2545 -15.6257 10.7701 31.2734 12.1493 -406.8642 -443.3909 -110.6478 -5.3516 7.5667 -16.7504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,6,7,8,9,5,10,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s6;s1s7;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.449037 0.000000 3.691450 2.335694 0.000000 5.808337 2.345828 2.358035 0.000000 2.963058 2.832177 1.479440 3.737780 0.000000 2.496185 3.307650 2.516756 4.463272 1.555111 0.000000 2.495868 4.299193 2.481304 4.805260 1.547835 2.534385 0.000000 1.479531 4.440365 3.111270 4.972567 2.548622 1.536873 2.918574 0.000000 1.469058 5.209612 3.105852 5.292822 2.558725 2.925902 1.544735 2.432819 0.000000 4.908672 1.272740 1.395636 1.398435 2.497946 3.240028 3.773721 4.039220 4.482895 0.000000 7.159021 2.850467 3.726969 1.464969 4.988591 5.581367 6.176076 6.187725 6.730736 2.493754 0.000000 3.925364 2.546517 2.084132 3.967273 1.104517 2.172485 2.189656 3.487572 3.509835 2.627868 5.030888 0.000000 2.772747 3.996297 3.447553 5.448845 2.178610 1.107008 2.821994 2.170860 3.342441 4.145732 6.513227 2.439522 0.000000 3.453043 2.738957 2.707924 4.125608 2.182923 1.104985 3.489674 2.187899 3.920199 2.936147 5.027280 2.528619 1.788024 0.000000 3.448436 4.544077 2.679755 4.765077 2.197213 3.505295 1.107566 3.917947 2.190071 3.904512 6.129605 2.578777 3.843521 4.343771 0.000000 2.763323 4.879588 3.415005 5.741138 2.164654 2.808400 1.105379 3.329826 2.163640 4.588905 7.048748 2.449089 2.644318 3.819797 1.787220 0.000000 2.126124 4.289100 2.834732 4.331899 2.842557 2.188384 3.330531 1.113500 2.709540 3.664487 5.542758 3.858981 3.097767 2.513377 4.142796 4.015324 0.000000 2.057725 5.151714 4.129821 5.821872 3.518610 2.199457 3.904506 1.102127 3.343872 4.904091 6.927138 4.337961 2.495293 2.586023 4.949989 4.127382 1.800778 0.000000 2.054958 6.239656 4.117235 6.277582 3.518923 3.903567 2.198523 3.350811 1.102703 5.509604 7.730857 4.351107 4.126512 4.946993 2.572266 2.474339 3.688423 4.106201 0.000000 2.121573 5.143246 2.867573 4.740936 2.888451 3.374806 2.208449 2.729397 1.117086 4.200874 6.194688 3.915488 4.058376 4.183957 2.526685 3.102502 2.528866 3.690605 1.793931 0.000000 3.599769 3.246863 1.020464 2.540078 2.162653 3.125039 2.604406 3.264945 2.817302 2.107379 4.003695 2.943037 4.086547 3.454339 2.638778 3.680349 2.774497 4.322349 3.753687 2.246548 0.000000 5.723671 3.250517 2.531545 1.020058 4.009494 4.813342 4.804621 5.064495 5.080919 2.103962 2.150449 4.422999 5.845819 4.650413 4.661060 5.834877 4.305195 5.965237 5.989712 4.354368 2.287330 0.000000 7.515792 3.630730 4.376037 2.136081 5.667973 6.056604 6.855948 6.466791 7.214299 3.241090 1.106504 5.845071 7.041147 5.430265 6.891709 7.765993 5.698912 7.104976 8.229836 6.590558 4.533228 2.558892 0.000000 7.287804 2.337840 3.899110 2.075576 4.926335 5.397228 6.268598 6.212681 6.974618 2.515401 1.102065 4.785750 6.219589 4.708373 6.317144 7.018585 5.715680 6.877236 8.009130 6.596262 4.422905 2.997996 1.795860 0.000000 7.932651 3.580957 4.360870 2.139161 5.642035 6.432228 6.706337 7.078096 7.341651 3.215153 1.106887 5.594312 7.334036 5.962428 6.486971 7.583902 6.444913 7.885425 8.277496 6.774692 4.556287 2.564122 1.801119 1.793473 0.000000 2.3960159 0.5387886 0.5254852 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4235 LenP2D= 14689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.94D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.161503957947 -534.112203906548 0.049300051399 -534.333073839665 -0.220869933117 -534.338959259917 -0.005885420252 -534.404301205789 -0.065341945872 -534.411745552659 -0.007444346870 -534.412265906720 -0.000520354061 -534.412291559700 -0.000025652980 -534.412292525341 -0.000000965640 -534.412541649311 -0.000249123970 -534.412542399279 -0.000000749968 -534.412542298683 0.000000100596 -534.412542439251 -0.000000140568 -534.412542442054 -0.000000002803 -534.412542443218 -0.000000001164 -534.412542443228 -0.000000000010 -534.412542443235 -0.000000000008 -534.412542443 17 5.321384632191e+02 -2.561812643498e+03 8.385494144305e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.19249633e-01 1.03095067e+00 6.60765699e-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 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020390128 -0.003868791 0.001889390 -0.016261361 -0.043816470 -0.041585047 -0.004979828 -0.012478477 -0.003062188 -0.006547515 -0.003197888 -0.015160777 -0.011264681 0.005702287 -0.010694282 -0.003839591 -0.012784327 -0.003011300 0.001938288 0.003194782 -0.012565114 0.005457442 -0.010304958 0.001727902 0.009882581 0.004360934 -0.005036524 0.019913604 0.045417106 0.043854812 0.000977295 -0.008436162 0.007163415 0.003420823 0.005166037 0.013579285 0.001664605 0.002133593 0.000961870 -0.000728131 0.002154696 0.000110080 -0.001678783 -0.000684354 0.001269216 0.001068047 -0.000662032 0.003114986 -0.006431347 0.000152464 0.005625116 -0.008083134 -0.002123372 0.002222146 -0.006031894 0.006280875 -0.001275647 -0.004620073 0.007014939 0.003230728 -0.001586426 0.004267774 0.004066495 0.005784818 0.002875879 0.003151324 -0.002061862 0.000739708 0.000705655 0.004856327 0.005107273 0.002193282 -0.001239333 0.003788483 -0.002474822 0.045417106 0.012094062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -534.423492786014 -534.423505626047 -0.000012840033 -534.423505170164 0.000000455883 -534.423505713962 -0.000000543798 -534.423505719056 -0.000000005093 -534.423505721803 -0.000000002747 -534.423505721888 -0.000000000086 -534.423505721894 -0.000000000005 -534.423505722 8 5.318556924605e+02 -2.557897244108e+03 8.368153615316e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 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 -18.756860 -18.716288 -14.018646 -14.015624 -10.016049 -9.946332 -9.940404 -9.936334 -9.921538 -9.904400 -9.889279 -0.945837 -0.927308 -0.844122 -0.825660 -0.716469 -0.691734 -0.635712 -0.584964 -0.575209 -0.543206 -0.512626 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2.961635 2.824249 2.875208 2.970655 2.988539 2.918380 3.025662 2.997494 2.747611 2.751857 2.643869 2.716721 2.584291 2.680978 2.667610 2.711763 2.754779 2.822396 2.653428 2.744946 2.925948 3.718199 2.950132 3.679082 5.116537 5.156838 57.396442 57.410887 57.392511 57.409036 57.400083 57.370978 57.390682 80.072764 80.074701 105.847146 105.846202 5.318556924605D+02 PT1070.200S 2018-03-15T11:18:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C H H H H H H H H H H H H H H -0.216879 -0.268658 -0.402749 -0.403860 -0.111501 -0.399879 -0.416086 -0.335927 -0.336115 0.284033 -0.623824 0.271562 0.214704 0.234863 0.218149 0.213965 0.178550 0.226952 0.227669 0.169698 0.271171 0.282266 0.225266 0.274955 0.221673 0.00000 -9.94633 -9.94040 -9.93633 -9.92154 -9.90440 -9.88928 -0.94584 -0.92731 -0.84412 -0.82566 -0.71647 -0.69173 -0.63571 -0.58496 -0.57521 -0.54321 -0.51263 -0.50505 -0.44250 -0.43283 -0.42098 -0.40348 -0.40021 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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 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 -18.75686 -18.71629 -14.01865 -14.01562 -10.01605 -9.94633 -9.94040 -9.93633 -9.92154 -9.90440 -9.88928 -0.94584 -0.92731 -0.84412 -0.82566 -0.71647 -0.69173 -0.63571 -0.58496 -0.57521 -0.54321 -0.51263 -0.50505 -0.44250 -0.43283 -0.42098 -0.40348 -0.40021 -0.39824 -0.38114 -0.35677 -0.34952 -0.34448 -0.33339 -0.32494 -0.32095 -0.31246 -0.29169 -0.25223 -0.20977 -0.20442 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0.00421 -0.00622 -0.00098 0.00013 0.01170 -0.00854 0.00112 -0.01150 0.01145 0.00753 0.02453 -0.04149 0.00952 0.00697 -0.07580 -0.05974 -0.06711 0.09431 -0.03933 -0.01921 -0.05654 -0.08013 -0.03311 -0.02131 0.02070 0.01718 0.00278 0.09442 0.02871 -0.08070 -0.17976 0.05875 0.03449 0.09344 0.19010 -0.48313 -0.33915 -0.27862 -0.21198 -0.50644 -0.26303 1.23620 -0.45119 -0.32885 -0.02457 -0.15711 1.52123 -0.43884 0.50918 -0.16154 0.09614 0.12633 0.00266 -0.00300 -0.05926 -0.00642 -0.05800 -0.17421 0.08287 -0.28380 0.25212 0.02594 0.10852 -0.04627 -0.47623 0.01615 0.29059 0.02631 -0.10521 0.16301 0.69515 0.41812 0.07302 -0.18426 0.32671 -0.11626 0.00298 0.03420 -0.06741 0.07598 -0.21124 -0.31077 0.15507 -0.05245 0.12750 0.21719 -0.35141 0.18412 -0.89663 -0.81377 -0.91249 -0.03596 -0.11075 0.84508 0.83693 -0.41681 -0.10252 -0.49192 -1.57246 0.60562 -0.23927 -0.23266 -0.41016 0.48664 -0.16936 0.21287 -0.02398 -0.08755 0.00036 0.31237 -0.01724 -0.10501 -0.03374 0.05844 -0.01911 -0.01503 -0.16888 -0.00462 0.02430 -0.00239 -0.00274 0.01671 -0.02652 0.00130 0.00089 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13242 0.85936 0.95005 0.89719 1.10576 1.00582 1.29036 0.35293 0.20282 0.44050 1.13250 0.85924 0.96895 0.85691 1.26658 1.03667 1.08386 0.44738 0.29598 0.37242 1.15911 0.83124 0.81739 0.70937 0.95756 1.05303 1.11130 0.14813 0.27591 0.36850 1.15910 0.83131 0.81565 0.69892 0.96009 1.04095 1.12136 0.14469 0.26587 0.37989 1.17438 0.81417 0.73216 0.56066 0.82296 0.86547 0.89179 0.03261 0.01504 0.14908 1.17428 0.81422 0.72582 0.61599 0.91514 0.87958 0.87591 0.16284 0.14368 0.09527 1.17427 0.81421 0.72329 0.63557 0.89021 0.89976 0.88216 0.12802 0.18376 0.12424 1.17443 0.81420 0.74506 0.60987 0.81803 0.85292 0.90855 0.12689 0.14358 0.12713 1.17442 0.81421 0.74419 0.60252 0.92270 0.77683 0.88048 0.19184 0.08767 0.11975 1.17450 0.81450 0.79283 0.11228 0.84972 0.83331 0.80797 0.08860 0.08564 0.12054 1.17424 0.81445 0.73122 0.69483 0.77814 0.95230 0.95745 0.08314 0.21176 0.20821 0.51474 0.21153 0.51174 0.27696 0.50840 0.24597 0.51051 0.27514 0.51120 0.26395 0.51358 0.30193 0.51694 0.25922 0.51657 0.25695 0.51535 0.32551 0.49936 0.22371 0.49938 0.21557 0.51229 0.26865 0.50236 0.21804 0.51212 0.26780 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 O O N N C C C C C C C H H H H H H H H H H H H H H -0.237207 -0.320507 -0.431539 -0.417835 -0.058319 -0.402735 -0.455474 -0.320656 -0.314620 0.320115 -0.605738 0.273727 0.211301 0.245630 0.214345 0.224844 0.184488 0.223845 0.226479 0.159144 0.276932 0.285050 0.219060 0.279593 0.220078 0.00000 -3.09250518e-01 1.38527792e+00 6.28241731e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7860 3.5210 1.5968 3.9453 -72.6105 -63.1287 -66.4608 -5.1061 -10.3740 -0.1732 -5.2105 4.2713 0.9392 -5.1061 -10.3740 -0.1732 -64.7573 2.1581 -9.7367 10.5695 17.1437 -1.4306 0.1467 0.2119 5.2837 -2.4782 -2250.2899 -381.4220 -325.0856 -4.6703 -59.3620 -15.1819 4.9202 26.6258 4.9129 -413.7042 -434.4600 -114.9278 -6.5045 6.8795 -14.1776 0 -534.4235057 5.487E-9 2.018E-5 -3.8738664,3.1755752,0.6982912,-3.7962527,-7.7128165,-0.1287493 C01 [X(C7H14N2O2)] -0.3092505 1.3852779 0.6282417 @ -0.000003935 -0.000029440 -0.000006083 0.000020810 0.000061268 0.000022162 -0.000012304 0.000009798 -0.000009028 0.000020429 0.000000061 -0.000029210 -0.000031648 0.000000076 0.000011117 0.000004874 0.000007537 0.000019077 0.000000241 -0.000013826 0.000013829 0.000010442 0.000028364 0.000012054 -0.000019401 0.000030897 -0.000010670 -0.000002848 -0.000073074 0.000035123 0.000010279 0.000019077 0.000029055 0.000015172 -0.000032537 -0.000007046 0.000005882 -0.000019062 0.000006444 -0.000004124 0.000001555 0.000000837 0.000003012 -0.000012179 -0.000032480 0.000001516 -0.000010115 -0.000010288 0.000002585 0.000006495 -0.000002302 -0.000000819 0.000008996 0.000004876 0.000001350 -0.000015041 -0.000012637 0.000015194 -0.000006328 -0.000014174 0.000013909 -0.000020724 0.000012565 -0.000030201 0.000044580 -0.000048593 -0.000011673 -0.000002956 0.000011790 -0.000007480 0.000013080 -0.000007470 -0.000001260 0.000003496 0.000011050 144.08709999999996 AuxInfo=1/0/N:11,6,7,8,9,5,10,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s6;s1s7;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000271800 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:11,6,7,8,9,5,10,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s6;s1s7;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15778.inp" -scrdir="/scratch/" chk=000271800-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 000271800 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 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000243 0.000064 0.059153 0.020046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.396624e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 654.8027140254 138 320 138 43 43 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 25 25 25 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 0 144.08709999999996 AuxInfo=1/0/N:11,6,7,8,9,5,10,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s6;s1s7;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.449036 0.000000 3.691449 2.335694 0.000000 5.808337 2.345827 2.358035 0.000000 2.963057 2.832177 1.479441 3.737780 0.000000 2.496184 3.307650 2.516756 4.463272 1.555110 0.000000 2.495868 4.299192 2.481304 4.805259 1.547834 2.534384 0.000000 1.479530 4.440365 3.111270 4.972566 2.548622 1.536874 2.918574 0.000000 1.469058 5.209612 3.105853 5.292822 2.558725 2.925902 1.544735 2.432819 0.000000 4.908672 1.272740 1.395636 1.398436 2.497947 3.240028 3.773720 4.039220 4.482895 0.000000 7.159021 2.850466 3.726969 1.464969 4.988592 5.581367 6.176076 6.187725 6.730736 2.493754 0.000000 3.925363 2.546518 2.084132 3.967273 1.104518 2.172485 2.189655 3.487572 3.509835 2.627869 5.030888 0.000000 2.772746 3.996297 3.447553 5.448845 2.178610 1.107008 2.821994 2.170860 3.342442 4.145732 6.513227 2.439522 0.000000 3.453042 2.738957 2.707924 4.125608 2.182923 1.104985 3.489674 2.187899 3.920200 2.936147 5.027279 2.528620 1.788023 0.000000 3.448436 4.544076 2.679755 4.765077 2.197212 3.505294 1.107566 3.917947 2.190070 3.904511 6.129605 2.578776 3.843521 4.343771 0.000000 2.763323 4.879588 3.415005 5.741138 2.164654 2.808400 1.105379 3.329827 2.163640 4.588905 7.048748 2.449088 2.644318 3.819796 1.787220 0.000000 2.126124 4.289100 2.834731 4.331898 2.842557 2.188383 3.330530 1.113500 2.709540 3.664486 5.542758 3.858981 3.097767 2.513376 4.142796 4.015324 0.000000 2.057724 5.151715 4.129821 5.821872 3.518610 2.199457 3.904506 1.102128 3.343873 4.904091 6.927138 4.337961 2.495293 2.586022 4.949989 4.127382 1.800779 0.000000 2.054959 6.239656 4.117235 6.277582 3.518922 3.903566 2.198523 3.350811 1.102702 5.509604 7.730857 4.351106 4.126512 4.946993 2.572266 2.474339 3.688423 4.106201 0.000000 2.121573 5.143246 2.867573 4.740937 2.888451 3.374806 2.208449 2.729397 1.117086 4.200874 6.194689 3.915488 4.058376 4.183957 2.526685 3.102502 2.528866 3.690605 1.793931 0.000000 3.599769 3.246863 1.020464 2.540077 2.162653 3.125040 2.604406 3.264945 2.817302 2.107378 4.003695 2.943037 4.086548 3.454340 2.638778 3.680350 2.774497 4.322350 3.753688 2.246549 0.000000 5.723670 3.250517 2.531545 1.020058 4.009494 4.813342 4.804621 5.064494 5.080919 2.103962 2.150450 4.422999 5.845819 4.650413 4.661059 5.834877 4.305195 5.965238 5.989713 4.354368 2.287329 0.000000 7.515792 3.630729 4.376036 2.136081 5.667973 6.056604 6.855947 6.466790 7.214300 3.241090 1.106504 5.845071 7.041147 5.430265 6.891709 7.765993 5.698911 7.104977 8.229836 6.590559 4.533228 2.558892 0.000000 7.287803 2.337839 3.899110 2.075576 4.926336 5.397229 6.268598 6.212681 6.974619 2.515402 1.102064 4.785751 6.219589 4.708373 6.317144 7.018585 5.715679 6.877237 8.009131 6.596263 4.422905 2.997996 1.795860 0.000000 7.932650 3.580956 4.360870 2.139161 5.642035 6.432227 6.706336 7.078095 7.341651 3.215153 1.106886 5.594312 7.334035 5.962428 6.486971 7.583902 6.444912 7.885425 8.277496 6.774692 4.556286 2.564122 1.801119 1.793473 0.000000 C7H14N2O2 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 0 144.08709999999996 AuxInfo=1/0/N:11,6,7,8,9,5,10,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s6;s1s7;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.3960164 0.5387886 0.5254853 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= 4465 NPrTT= 22428 LenC2= 4235 LenP2D= 14689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.94D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.171323157188 -534.062620888733 0.108702268455 -534.331274112993 -0.268653224260 -534.376054987347 -0.044780874353 -534.410643342550 -0.034588355203 -534.422659101341 -0.012015758791 -534.423391357961 -0.000732256620 -534.423419132571 -0.000027774610 -534.423422083390 -0.000002950818 -534.423454884973 -0.000032801583 -534.423454579806 0.000000305167 -534.423455097761 -0.000000517956 -534.423455119758 -0.000000021997 -534.423455129730 -0.000000009972 -534.423455129939 -0.000000000208 -534.423455129965 -0.000000000026 -534.423455129962 0.000000000003 -534.423455130 17 5.318559245408e+02 -2.557897561665e+03 8.368154679685e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348540. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.24D-15 1.28D-09 XBig12= 1.06D+02 4.25D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.24D-15 1.28D-09 XBig12= 3.29D+01 1.93D+00. 75 vectors produced by pass 2 Test12= 5.24D-15 1.28D-09 XBig12= 6.94D-02 2.70D-02. 75 vectors produced by pass 3 Test12= 5.24D-15 1.28D-09 XBig12= 4.09D-05 6.24D-04. 40 vectors produced by pass 4 Test12= 5.24D-15 1.28D-09 XBig12= 2.54D-09 4.84D-06. 3 vectors produced by pass 5 Test12= 5.24D-15 1.28D-09 XBig12= 9.08D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 343 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.444 -0.871 87.574 6.182 4.099 79.447 162.253 -4.247 153.423 7.904 20.870 132.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT845.800S 2018-03-15T11:22:11.000+01:00 -18.75685 -18.71629 -14.01865 -14.01562 -10.01605 -9.94632 -9.94040 -9.93633 -9.92154 -9.90440 -9.88928 -0.94584 -0.92730 -0.84412 -0.82566 -0.71647 -0.69173 -0.63571 -0.58496 -0.57521 -0.54321 -0.51263 -0.50505 -0.44249 -0.43283 -0.42098 -0.40348 -0.40021 -0.39824 -0.38114 -0.35677 -0.34952 -0.34448 -0.33339 -0.32494 -0.32095 -0.31246 -0.29169 -0.25223 -0.20977 -0.20442 -0.20247 -0.19548 0.01723 0.03010 0.05634 0.07294 0.09206 0.10057 0.11259 0.11705 0.12553 0.12984 0.13699 0.14988 0.15114 0.15835 0.16658 0.17666 0.18165 0.18334 0.19496 0.20042 0.20648 0.21957 0.23008 0.23759 0.24218 0.26617 0.26868 0.28483 0.28921 0.31352 0.32170 0.32824 0.33621 0.35632 0.35991 0.37690 0.37796 0.39164 0.39721 0.43094 0.43630 0.44648 0.47654 0.48038 0.49924 0.51106 0.55413 0.56249 0.58062 0.62044 0.64610 0.66226 0.76557 0.77304 0.79828 0.81898 0.82331 0.86542 0.87666 0.88949 0.91371 0.92952 0.93784 0.95856 1.02310 1.04144 1.05318 1.05730 1.07314 1.07611 1.10800 1.11385 1.12220 1.13293 1.16119 1.19897 1.21409 1.24541 1.29455 1.38210 1.44820 1.48657 1.70234 1.71675 22.37699 22.44592 22.55181 22.55585 22.58775 22.64976 22.66862 31.46885 31.51150 41.52783 41.56893 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 O O N N C C C C C C C H H H H H H H H H H H H H H -0.237238 -0.320521 -0.431600 -0.417878 -0.058106 -0.402792 -0.455569 -0.320627 -0.314491 0.320165 -0.605671 0.273690 0.211284 0.245621 0.214343 0.224841 0.184467 0.223847 0.226462 0.159105 0.276925 0.285057 0.219044 0.279574 0.220067 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.237238 -0.320521 -0.154675 -0.132821 0.215583 0.054113 -0.016385 0.087686 0.071076 0.320165 0.113015 0.00000 -3.30998059e-01 -1.37501368e+00 -6.39603965e-01 1.15444371e+02 -8.70635324e-01 8.75742416e+01 6.18153938e+00 4.09909314e+00 7.94465082e+01 -14.7182 0.0005 0.0005 0.0006 5.1530 14.2331 41.7475 63.4334 101.6235 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 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 40.9357 63.1413 101.6082 116.4016 134.1467 186.9544 213.5815 265.4042 279.3277 311.9858 365.0366 385.8761 465.9544 475.5990 505.8848 510.2819 650.6171 699.5930 717.3629 781.9466 796.7266 841.9598 869.8190 929.7137 971.8668 1005.2627 1013.1912 1028.4062 1037.5695 1117.2249 1119.8475 1126.4623 1130.8181 1164.4655 1168.0487 1187.1403 1226.1144 1253.6377 1274.5131 1304.3921 1326.7455 1337.4401 1344.7604 1361.9134 1377.2757 1420.9918 1439.1679 1447.3445 1455.0677 1459.0730 1466.3359 1477.4902 1488.4901 1523.6591 1629.7280 2890.4419 2934.7847 2968.8800 2994.1145 2999.4795 3033.9193 3043.5421 3060.6620 3068.2935 3071.0594 3080.7054 3104.6726 3549.4120 3561.9327 4.1919 3.7907 3.7375 1.1479 2.6783 3.9298 2.2014 3.7449 1.2675 2.8676 1.9345 2.6710 3.6761 3.7278 1.2217 2.4955 2.6527 3.9079 7.0590 3.9819 1.6135 3.2426 2.6107 3.1833 2.8070 1.8647 1.6585 2.8081 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