Gaussian 09 GINC-KIMIK2071 CBGUSER 000278650 EM64L-G09RevD.01 25-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 188.09989999999993 0 1 AuxInfo=1/0/N:11,12,9,10,8,13,14,6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)/CRV:6.3,7.3,13.1,14.1/rA:30OO1O1NNNNCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s8;s8;s9;s10;s2s4s9;s3s5s10;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2979.inp" -scrdir="/scratch/" chk=000278650.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 000278650 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 24 13 14 6 13 25 7 14 26 27 28 29 30 9 10 15 11 13 16 12 14 17 18 19 20 21 22 23 1.4294 1.006 1.2282 1.2227 1.4195 1.3943 1.0207 1.4211 1.4003 1.0378 1.0317 1.0313 1.0317 1.0306 1.5528 1.5494 1.1158 1.5283 1.5244 1.1193 1.5264 1.5323 1.1253 1.0977 1.0951 1.1029 1.0968 1.1047 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 8 6 6 13 7 7 14 4 4 27 5 5 29 1 1 1 9 9 10 8 8 8 11 11 13 8 8 8 12 12 14 9 9 9 18 18 19 10 10 10 21 21 22 2 2 4 3 3 5 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 24 13 25 25 14 26 26 27 28 28 29 30 30 9 10 15 10 15 15 11 13 16 13 16 16 12 14 17 14 17 17 18 19 20 19 20 20 21 22 23 22 23 23 4 9 9 5 10 10 110.659 122.5778 112.4022 124.4399 121.1266 112.3997 122.1995 109.9431 109.1709 105.3551 110.3955 108.3104 105.199 110.2461 108.9359 102.8061 113.2209 109.8595 111.2691 110.1747 109.984 108.232 108.8126 109.0935 110.5352 112.5177 111.1811 108.2392 108.684 108.9571 107.0961 111.2583 112.4959 110.9997 107.5014 106.5021 107.8075 112.1122 110.3977 112.2726 105.4323 109.0842 107.2039 119.4219 124.0175 116.5537 119.6644 124.0945 116.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 24 24 24 13 13 25 25 6 6 25 25 14 14 26 26 7 7 26 26 1 1 1 10 10 10 15 15 15 1 1 1 9 9 9 15 15 15 8 8 8 13 13 13 16 16 16 8 8 11 11 16 16 8 8 8 14 14 14 17 17 17 8 8 12 12 17 17 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 8 8 8 6 6 6 6 13 13 13 13 7 7 7 7 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 9 10 15 27 28 27 28 2 9 2 9 29 30 29 30 3 10 3 10 11 13 16 11 13 16 11 13 16 12 14 17 12 14 17 12 14 17 18 19 20 18 19 20 18 19 20 2 4 2 4 2 4 21 22 23 21 22 23 21 22 23 3 5 3 5 3 5 54.0905 -70.7174 171.1659 49.3976 -65.7139 -122.221 122.6674 3.6808 -177.2344 174.2765 -6.6388 35.2274 -79.4598 -122.0204 123.2924 8.4014 -175.956 163.4054 -20.952 58.1178 -61.8279 177.3233 -179.5644 60.4899 -60.3589 -54.4894 -174.4351 64.7161 171.7591 -66.0624 51.302 48.7144 170.8929 -71.7427 -75.5966 46.5818 163.9462 65.8662 -173.4447 -52.546 -173.4821 -52.7931 68.1057 -52.8131 67.876 -171.2252 27.3358 -151.7024 -93.4332 87.5286 146.7894 -32.2487 49.1498 166.3773 -74.0649 -74.4297 42.7978 162.3556 169.1927 -73.5798 45.978 -130.833 53.7397 -6.4582 178.1145 111.1095 -64.3179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6298 LenP2D= 21131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.07D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00170 0.00267 0.00422 0.00496 0.00753 0.00803 0.01012 0.01386 0.01658 0.01767 0.02253 0.03011 0.03613 0.03710 0.03997 0.04525 0.04812 0.04988 0.05078 0.05417 0.05516 0.05590 0.05666 0.05758 0.05778 0.05917 0.06211 0.06826 0.07860 0.14919 0.15556 0.15701 0.15970 0.15995 0.16009 0.16020 0.16048 0.16092 0.16128 0.16396 0.17196 0.17767 0.18161 0.18863 0.19907 0.20226 0.21841 0.21912 0.22661 0.23434 0.24921 0.25628 0.26889 0.28107 0.29378 0.29588 0.29773 0.30360 0.31167 0.31741 0.32045 0.33153 0.33366 0.33975 0.34092 0.34260 0.34576 0.37220 0.40545 0.40688 0.42089 0.42536 0.42559 0.42636 0.43103 0.44161 0.44701 0.47242 0.48707 0.49831 0.56973 0.76429 0.91648 RFO step: Lambda=-4.13116604D-06. 1 2 3 0.00176439 0.00000269 0.00000000 0.00036290 0.00036289 0.00036289 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A47 A48 A49 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 D63 D64 D65 D66 D67 2.79551 1.90627 2.42058 2.40576 2.68513 2.60786 1.93081 2.69697 2.60931 1.95303 1.94594 1.94602 1.94954 1.94999 2.95275 2.95061 2.09167 2.93492 2.89709 2.09053 2.92288 2.94655 2.09998 2.08783 2.08788 2.08311 2.09112 2.08261 2.08746 1.85098 2.15473 2.01467 2.11292 2.13040 2.06711 2.08567 1.92701 1.93006 1.92929 1.91126 1.91378 1.90689 1.90589 1.94468 1.83376 1.99031 1.87920 1.90228 1.93446 1.91291 1.89143 1.91656 1.89358 1.91459 1.96442 1.97253 1.87524 1.89945 1.89786 1.84939 1.91685 1.94388 1.92876 1.88837 1.88447 1.90006 1.94158 1.90296 1.95023 1.86985 1.89841 1.89864 2.11238 2.13413 2.03654 2.12921 2.13389 2.01981 0.80629 -1.40793 2.81782 0.98152 -1.15929 -2.11581 2.02657 0.03878 -3.08488 3.13370 0.01005 0.99053 -1.10159 -2.15079 2.04027 0.00542 3.12255 -3.13645 -0.01931 1.03289 -1.08532 3.10892 -3.06228 1.10270 -0.98625 -0.94923 -3.06743 1.12680 3.04721 -1.07543 0.95842 0.87988 3.04043 -1.20891 -1.22030 0.94025 2.97410 1.06987 -3.12170 -1.00738 -3.09726 -1.00565 1.10868 -1.00486 1.08675 -3.08211 0.75646 -2.40331 -1.37249 1.75093 2.83115 -0.32862 0.82822 2.88659 -1.29730 -1.37234 0.68603 2.78533 2.90384 -1.32098 0.77832 -2.57476 0.59136 -0.37889 2.78723 1.65933 -1.45773 -0.00015 -0.00012 -0.00003 -0.00079 0.00000 -0.00004 0.00001 0.00006 0.00036 -0.00022 -0.00003 -0.00005 -0.00014 -0.00007 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00030 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00011 0.00002 0.00001 -0.00003 0.00023 -0.00027 0.00003 -0.00001 -0.00002 0.00003 0.00041 0.00042 -0.00040 -0.00008 0.00012 0.00001 -0.00005 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00019 0.00019 0.00002 0.00001 0.00005 -0.00007 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00006 -0.00024 0.00030 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00004 -0.00003 0.00001 0.00006 0.00003 0.00011 0.00009 0.00005 0.00012 0.00000 0.00006 0.00001 0.00001 -0.00001 0.00007 0.00007 0.00005 0.00002 0.00003 0.00001 -0.00010 -0.00009 -0.00006 -0.00005 -0.00004 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00006 0.00005 0.00007 -0.00005 -0.00006 -0.00005 0.00000 0.00000 0.00001 0.00013 0.00006 0.00002 -0.00004 0.00004 -0.00002 -0.00040 0.00022 -0.00027 -0.00003 -0.00024 -0.00004 0.00002 0.00038 0.00003 0.00019 -0.00008 -0.00006 -0.00006 -0.00007 -0.00014 0.00020 0.00006 -0.00024 0.00000 0.00012 -0.00024 -0.00050 0.00001 -0.00006 -0.00015 -0.00002 -0.00012 -0.00004 -0.00010 -0.00091 0.00001 -0.00025 0.00017 -0.00247 -0.00261 -0.00248 0.00017 0.00026 -0.00009 0.00010 0.00028 -0.00054 -0.00042 -0.00040 -0.00052 0.00065 0.00045 0.00017 -0.00003 0.00013 -0.00006 -0.00009 -0.00015 0.00020 0.00052 -0.00054 -0.00016 -0.00011 -0.00003 0.00031 0.00003 0.00015 -0.00017 -0.00002 -0.00005 0.00006 0.00007 0.00024 -0.00004 -0.00041 0.00022 -0.00010 -0.00029 0.00012 0.00017 -0.00007 -0.00008 0.00008 -0.00089 -0.00113 -0.00082 -0.00124 -0.00142 -0.00089 -0.00107 0.00008 0.00028 -0.00028 -0.00009 -0.00734 -0.00691 -0.00142 -0.00099 0.00185 0.00212 -0.00383 -0.00356 0.00012 0.00016 -0.00012 -0.00025 -0.00021 -0.00049 0.00070 0.00074 0.00046 -0.00129 -0.00145 -0.00147 -0.00092 -0.00107 -0.00110 -0.00205 -0.00220 -0.00222 0.00013 0.00022 0.00028 0.00021 0.00030 0.00036 0.00031 0.00040 0.00046 0.00133 0.00113 0.00133 0.00113 0.00146 0.00126 0.00062 0.00029 0.00031 0.00103 0.00071 0.00072 0.00071 0.00039 0.00041 0.00522 0.00492 0.00543 0.00513 0.00553 0.00523 0.00017 -0.00021 0.00010 -0.00009 0.00018 0.00000 0.00001 -0.00019 0.00004 -0.00021 0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00035 0.00000 0.00014 -0.00004 -0.00002 0.00012 0.00046 0.00009 0.00000 0.00010 -0.00001 0.00005 0.00002 0.00005 0.00109 0.00002 0.00021 -0.00028 0.00010 -0.00032 0.00022 -0.00006 -0.00021 0.00020 0.00007 -0.00031 -0.00011 0.00059 0.00025 0.00054 -0.00073 -0.00045 -0.00013 0.00001 -0.00024 -0.00001 0.00017 0.00026 -0.00019 -0.00061 0.00020 0.00004 0.00053 0.00004 -0.00018 -0.00004 -0.00022 0.00024 0.00006 -0.00002 -0.00002 -0.00013 -0.00014 0.00004 0.00032 -0.00020 0.00014 0.00031 -0.00018 -0.00013 -0.00012 0.00002 0.00011 0.00030 0.00062 0.00033 -0.00026 -0.00034 0.00105 0.00097 0.00009 0.00050 -0.00127 -0.00086 0.00764 0.00792 0.00452 0.00480 -0.00094 -0.00033 0.00222 0.00283 0.00064 0.00058 0.00095 0.00090 0.00084 0.00122 -0.00005 -0.00011 0.00026 0.00003 0.00040 0.00032 -0.00040 -0.00003 -0.00011 0.00075 0.00113 0.00104 -0.00148 -0.00157 -0.00158 -0.00166 -0.00175 -0.00176 -0.00163 -0.00172 -0.00173 -0.00101 -0.00142 -0.00097 -0.00138 -0.00128 -0.00169 0.00100 0.00122 0.00132 0.00078 0.00100 0.00110 0.00069 0.00091 0.00101 -0.00250 -0.00310 -0.00275 -0.00336 -0.00253 -0.00314 -0.00023 0.00001 -0.00018 -0.00011 -0.00007 -0.00004 0.00003 0.00018 0.00007 -0.00003 -0.00006 -0.00010 -0.00008 -0.00007 -0.00013 -0.00015 0.00005 -0.00010 -0.00004 0.00010 -0.00012 -0.00003 0.00010 -0.00006 -0.00005 -0.00003 -0.00008 -0.00002 -0.00005 0.00018 0.00005 -0.00002 -0.00009 0.00014 -0.00040 0.00026 0.00011 0.00005 0.00012 0.00017 -0.00003 -0.00065 0.00018 -0.00015 0.00002 -0.00008 0.00000 0.00004 -0.00002 -0.00011 -0.00007 0.00008 0.00011 0.00001 -0.00009 -0.00035 -0.00013 0.00042 0.00002 0.00014 0.00000 -0.00007 0.00007 0.00003 -0.00007 0.00004 -0.00007 0.00009 0.00000 -0.00010 0.00002 0.00004 0.00001 -0.00007 0.00005 -0.00016 -0.00004 0.00022 -0.00059 -0.00051 -0.00050 -0.00150 -0.00176 0.00016 -0.00011 0.00018 0.00078 -0.00156 -0.00096 0.00037 0.00109 0.00302 0.00373 0.00098 0.00188 -0.00170 -0.00080 0.00076 0.00075 0.00084 0.00065 0.00064 0.00073 0.00065 0.00064 0.00073 -0.00127 -0.00104 -0.00115 -0.00132 -0.00110 -0.00121 -0.00130 -0.00107 -0.00118 -0.00135 -0.00136 -0.00130 -0.00144 -0.00145 -0.00140 -0.00132 -0.00133 -0.00127 0.00032 -0.00029 0.00036 -0.00025 0.00017 -0.00044 0.00161 0.00151 0.00162 0.00181 0.00171 0.00182 0.00141 0.00131 0.00142 0.00272 0.00183 0.00268 0.00178 0.00298 0.00209 2.79528 1.90628 2.42040 2.40564 2.68506 2.60783 1.93084 2.69716 2.60939 1.95300 1.94588 1.94592 1.94946 1.94992 2.95262 2.95046 2.09172 2.93482 2.89704 2.09063 2.92275 2.94651 2.10008 2.08777 2.08783 2.08309 2.09104 2.08259 2.08741 1.85117 2.15478 2.01465 2.11283 2.13054 2.06671 2.08593 1.92712 1.93011 1.92941 1.91143 1.91375 1.90624 1.90606 1.94453 1.83379 1.99023 1.87920 1.90232 1.93444 1.91280 1.89136 1.91664 1.89368 1.91460 1.96433 1.97218 1.87511 1.89987 1.89788 1.84953 1.91685 1.94381 1.92883 1.88840 1.88440 1.90011 1.94152 1.90305 1.95023 1.86975 1.89844 1.89867 2.11239 2.13406 2.03658 2.12905 2.13385 2.02003 0.80570 -1.40844 2.81732 0.98002 -1.16104 -2.11565 2.02647 0.03896 -3.08409 3.13214 0.00909 0.99090 -1.10050 -2.14777 2.04401 0.00640 3.12443 -3.13815 -0.02011 1.03365 -1.08457 3.10976 -3.06163 1.10334 -0.98552 -0.94858 -3.06680 1.12753 3.04594 -1.07647 0.95727 0.87855 3.03933 -1.21012 -1.22160 0.93918 2.97292 1.06852 -3.12306 -1.00868 -3.09870 -1.00710 1.10728 -1.00618 1.08542 -3.08339 0.75678 -2.40360 -1.37213 1.75068 2.83133 -0.32905 0.82983 2.88810 -1.29567 -1.37053 0.68773 2.78715 2.90524 -1.31968 0.77974 -2.57203 0.59319 -0.37621 2.78901 1.66231 -1.45565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000785 0.000118 0.007870 0.001765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.159195e-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 R26 R27 R28 R29 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 24 13 14 6 13 25 7 14 26 27 28 29 30 9 10 15 11 13 16 12 14 17 18 19 20 21 22 23 1.4793 1.0088 1.2809 1.2731 1.4209 1.38 1.0217 1.4272 1.3808 1.0335 1.0297 1.0298 1.0317 1.0319 1.5625 1.5614 1.1069 1.5531 1.5331 1.1063 1.5467 1.5592 1.1113 1.1048 1.1049 1.1023 1.1066 1.1021 1.1046 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0003|-DE/DX = 0.0|-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 A47 A48 A49 8 6 6 13 7 7 14 4 4 27 5 5 29 1 1 1 9 9 10 8 8 8 11 11 13 8 8 8 12 12 14 9 9 9 18 18 19 10 10 10 21 21 22 2 2 4 3 3 5 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 24 13 25 25 14 26 26 27 28 28 29 30 30 9 10 15 10 15 15 11 13 16 13 16 16 12 14 17 14 17 17 18 19 20 19 20 20 21 22 23 22 23 23 4 9 9 5 10 10 106.0536 123.457 115.432 121.0616 122.0628 118.4369 119.5003 110.4093 110.5842 110.5405 109.5072 109.6516 109.2566 109.1993 111.4221 105.0669 114.0363 107.6704 108.9925 110.8362 109.6019 108.3707 109.8108 108.494 109.698 112.553 113.0174 107.4436 108.8302 108.7396 105.9622 109.8276 111.3761 110.5098 108.1954 107.9721 108.8657 111.2446 109.0315 111.7397 107.1346 108.7709 108.7839 121.0303 122.2764 116.685 121.9949 122.2627 115.7269 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003 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 D63 D64 D65 D66 24 24 24 13 13 25 25 6 6 25 25 14 14 26 26 7 7 26 26 1 1 1 10 10 10 15 15 15 1 1 1 9 9 9 15 15 15 8 8 8 13 13 13 16 16 16 8 8 11 11 16 16 8 8 8 14 14 14 17 17 17 8 8 12 12 17 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 8 8 8 6 6 6 6 13 13 13 13 7 7 7 7 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 9 10 15 27 28 27 28 2 9 2 9 29 30 29 30 3 10 3 10 11 13 16 11 13 16 11 13 16 12 14 17 12 14 17 12 14 17 18 19 20 18 19 20 18 19 20 2 4 2 4 2 4 21 22 23 21 22 23 21 22 23 3 5 3 5 3 46.197 -80.6682 161.4492 56.237 -66.4221 -121.2268 116.1141 2.2218 -176.7505 179.5479 0.5756 56.7532 -63.1165 -123.2312 116.8991 0.3105 178.9092 -179.7053 -1.1066 59.1802 -62.184 178.1281 -175.4558 63.1801 -56.5079 -54.3868 -175.751 64.5611 174.5922 -61.6174 54.9137 50.4133 174.2037 -69.2653 -69.9179 53.8725 170.4035 61.2991 -178.8603 -57.7185 -177.4599 -57.6193 63.5226 -57.5745 62.2661 -176.5921 43.342 -137.6996 -78.6377 100.3207 162.2132 -18.8284 47.4535 165.3892 -74.3295 -78.6293 39.3064 159.5876 166.3776 -75.6867 44.5945 -147.5227 33.8827 -21.7089 159.6965 95.0725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:11,12,9,10,8,13,14,6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)/CRV:6.3,7.3,13.1,14.1/rA:30OO1O1NNNNCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s8;s8;s9;s10;s2s4s9;s3s5s10;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.721026 0.000000 4.174146 5.510853 0.000000 4.325229 2.266037 6.462506 0.000000 2.722223 4.626911 2.269456 6.239019 0.000000 5.308262 2.765752 7.432463 1.419473 7.128643 0.000000 3.962884 6.010190 2.749420 7.659250 1.421117 8.540048 0.000000 1.429419 2.836590 3.569287 3.750169 2.975264 4.946833 4.292503 0.000000 2.447582 2.434593 4.857213 2.483548 4.485707 3.822850 5.834208 1.552809 0.000000 2.425114 3.168385 2.437906 4.092570 2.489161 5.108353 3.821384 1.549372 2.590162 0.000000 2.907302 3.258691 6.027223 3.234953 5.357104 4.485060 6.598429 2.526608 1.528276 3.925608 0.000000 3.786582 3.982215 2.744558 4.094449 3.776446 5.146003 4.940344 2.557692 2.985082 1.526382 4.418632 0.000000 2.938309 1.228224 5.482892 1.394255 4.965475 2.467818 6.380676 2.520509 1.524401 3.045921 2.482330 3.492103 0.000000 2.981759 4.431555 1.222650 5.613227 1.400309 6.582144 2.457200 2.542495 3.934097 1.532342 5.063042 2.485249 4.500562 0.000000 1.998803 3.910126 3.551955 4.623556 3.114959 5.909547 4.207233 1.115772 2.198483 2.213526 2.730678 2.963908 3.487501 2.714660 0.000000 3.394987 3.271444 4.871768 2.626051 5.006517 4.031028 6.312993 2.179827 1.119313 2.824879 2.169703 2.614515 2.184887 4.176247 2.546809 0.000000 2.599757 2.552981 3.075954 3.803700 2.776868 4.559495 4.135398 2.181355 2.922728 1.125323 4.288975 2.170761 2.785874 2.151343 3.111025 3.330403 0.000000 3.349775 4.255086 6.059241 4.156406 5.535119 5.473764 6.652640 2.830588 2.181088 4.263955 1.097723 4.642298 3.450810 5.211446 2.581696 2.472348 4.860150 0.000000 3.880540 3.584046 6.966923 2.994266 6.377212 4.129284 7.653286 3.498956 2.194456 4.768012 1.095117 5.081224 2.699676 6.025096 3.779001 2.586184 5.016074 1.768420 0.000000 2.516984 3.180993 6.248511 3.768676 5.172752 4.837880 6.354533 2.721434 2.181744 4.191703 1.102875 5.004300 2.804796 5.170894 2.969468 3.094197 4.426984 1.763264 1.776046 0.000000 4.118958 4.700527 2.949022 4.593829 4.159920 5.792718 5.199618 2.755459 3.139138 2.189331 4.362260 1.096799 4.029580 2.872852 2.754890 2.537857 3.098698 4.328411 5.042795 5.060605 0.000000 4.591947 4.755472 2.428851 4.945796 3.960096 5.838003 4.941559 3.503614 4.067197 2.173881 5.514268 1.104750 4.418639 2.597038 3.861905 3.698945 2.601267 5.726359 6.176554 6.056298 1.751656 0.000000 4.163775 3.648258 3.794175 3.278687 4.631740 4.263082 5.884787 2.949453 2.817848 2.188776 4.293268 1.093481 3.005203 3.441477 3.545382 2.307490 2.445261 4.671208 4.743709 4.979992 1.784076 1.769400 0.000000 1.006001 1.947299 4.677020 3.900058 3.193395 4.674178 4.474211 2.017410 2.605796 2.711767 3.146209 4.057209 2.527223 3.461183 2.867316 3.638327 2.457542 3.851706 3.934933 2.680954 4.592072 4.823357 4.237921 0.000000 4.910298 3.205489 6.837961 1.020706 6.826774 2.039874 8.231529 4.138104 2.706643 4.557177 3.278351 4.292853 2.143702 6.083415 4.839004 2.489976 4.471912 4.033743 2.845295 4.033978 4.588253 5.175187 3.416773 4.643994 0.000000 1.976342 4.150690 3.199000 5.931871 1.037773 6.808545 2.054394 2.686387 4.135900 2.703605 4.796163 4.164190 4.577382 2.141629 2.894455 4.850698 2.882301 5.036746 5.814716 4.436792 4.544086 4.567349 4.883749 2.450956 6.562559 0.000000 5.261822 2.662186 7.860333 2.019474 7.259584 1.031682 8.651297 5.171138 4.110084 5.489425 4.541984 5.778615 2.683053 6.904155 6.152439 4.550256 4.870901 5.601902 4.162041 4.673364 6.441161 6.507724 5.004461 4.518106 2.733891 6.812406 0.000000 5.413453 2.803971 7.108241 2.009979 6.892143 1.031326 8.274145 5.059751 4.180508 4.919667 5.092177 4.938398 2.771696 6.320266 6.090766 4.376151 4.215822 6.070525 4.908529 5.407397 5.730441 5.467009 4.064074 4.727189 2.728012 6.672068 1.640578 0.000000 4.462965 6.608022 2.519290 8.048824 2.026276 9.031410 1.031668 4.540807 6.082215 4.063636 6.834815 4.950834 6.814021 2.598236 4.240273 6.413691 4.597169 6.739652 7.906475 6.704935 5.017680 4.894459 5.981840 5.112215 8.517488 2.752271 9.225998 8.796993 0.000000 4.655805 6.375071 2.919389 8.062624 2.000505 8.830315 1.030619 4.959407 6.459205 4.224445 7.354866 5.254545 6.838792 2.839003 5.016351 6.909644 4.354938 7.492422 8.377063 7.129365 5.642225 5.064141 6.169827 5.011120 8.686563 2.736729 8.958644 8.449616 1.638300 0.000000 1.2310669 0.3550524 0.3343072 -14.02135 -14.00215 -10.02686 -9.98683 -9.96796 -9.93599 -9.91455 -9.90222 -9.88415 -1.00953 -0.96871 -0.94524 -0.91909 -0.87832 -0.77189 -0.74198 -0.72264 -0.69603 -0.62267 -0.60157 -0.57637 -0.55707 -0.51702 -0.48969 -0.47551 -0.47328 -0.46699 -0.44459 -0.43679 -0.42973 -0.42189 -0.40264 -0.38976 -0.37090 -0.35966 -0.35289 -0.34849 -0.34206 -0.33956 -0.33063 -0.31626 -0.30384 -0.28228 -0.25288 -0.24050 -0.23111 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2.976486 2.875066 2.208672 4.347901 1.104636 3.146984 3.480876 3.483265 2.305148 2.443737 4.661107 4.772856 5.061542 1.797608 1.794095 0.000000 1.008756 1.833744 4.858233 3.779650 3.355903 4.589327 4.618508 2.007813 2.509871 2.831558 3.053360 4.172764 2.424268 3.614072 2.869292 3.545418 2.626530 3.730873 3.877585 2.597717 4.646065 4.954361 4.340410 0.000000 4.849011 3.237921 6.492451 1.021743 6.537271 2.076023 7.955597 3.957018 2.642394 4.210743 3.494275 3.898527 2.098441 5.767758 4.646542 2.294432 4.058345 4.237262 3.210287 4.226465 4.260022 4.748612 2.970516 4.483915 0.000000 1.843682 4.193989 3.239216 5.745660 1.033498 6.693253 2.123606 2.485091 3.963856 2.615887 4.630321 4.065854 4.484896 2.092876 2.670561 4.657651 2.927337 4.762971 5.686241 4.350762 4.363339 4.489552 4.808378 2.537807 6.234263 0.000000 5.423142 2.794282 7.904602 2.024811 7.452696 1.029748 8.816925 5.253446 4.148431 5.580631 4.654519 5.864384 2.734550 7.010682 6.202416 4.487845 4.956154 5.713882 4.293860 4.789896 6.501834 6.603767 5.070205 4.610694 2.762106 6.932923 0.000000 5.359008 2.893064 6.916791 2.026909 6.846538 1.029791 8.166687 5.013853 4.217379 4.852315 5.217684 4.995699 2.799626 6.207918 6.037308 4.407325 4.068504 6.195525 5.117166 5.462657 5.822870 5.517811 4.173504 4.601896 2.738624 6.532585 1.692628 0.000000 4.536883 6.833344 2.763978 8.018966 2.021003 9.031957 1.031653 4.611670 6.164584 4.166317 6.899451 5.042252 6.918612 2.709345 4.313791 6.504463 4.740207 6.708281 7.978527 6.821764 5.078166 4.965407 6.088282 5.307765 8.313207 2.804465 9.443834 8.779646 0.000000 4.568519 6.458227 2.839436 7.854418 2.022909 8.650965 1.031888 4.875784 6.392555 4.180275 7.294473 5.244470 6.782275 2.751597 4.957171 6.850947 4.355842 7.352922 8.335291 7.112662 5.620455 5.057072 6.170552 5.074975 8.306039 2.775917 9.034994 8.234348 1.682640 0.000000 1.1376152 0.3594978 0.3303996 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= 169 169 169 170 170 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6287 LenP2D= 21080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.53D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -719.740902245732 -719.639248455027 0.101653790705 -719.989659415102 -0.350410960076 -720.044784175061 -0.055124759959 -720.087259405562 -0.042475230501 -720.091639002758 -0.004379597195 -720.091908217849 -0.000269215091 -720.091950244540 -0.000042026691 -720.091956753795 -0.000006509255 -720.091818505845 0.000138247950 -720.091818846769 -0.000000340924 -720.091818867419 -0.000000020650 -720.091818947606 -0.000000080187 -720.091818962375 -0.000000014769 -720.091818963199 -0.000000000823 -720.091818963257 -0.000000000059 -720.091818963255 0.000000000002 -720.091818963253 0.000000000002 -720.091818963 18 7.173562395822e+02 -3.664232913951e+03 1.237085912280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74065164e+00 -8.50734206e-03 4.51056437e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001408392 -0.021683602 -0.031818485 0.018882678 0.000580150 -0.065621290 0.042598246 0.036046744 0.041257860 -0.001696460 -0.003963378 0.006295056 -0.010808782 -0.015735157 -0.002899884 0.001460301 0.003868146 -0.011701727 0.012533552 0.008157206 -0.000762938 0.000227063 0.006840776 0.006074210 0.001763049 0.003287801 0.012733038 -0.003603752 0.006155863 -0.001727162 -0.001998410 -0.013448572 -0.001064692 0.004560632 0.012024670 0.003938264 -0.023155832 0.009324055 0.058953317 -0.026783496 -0.033128651 -0.046363741 -0.004688537 0.007748096 0.001885827 -0.001065193 -0.002644432 -0.008055993 0.002489319 -0.006451556 0.007526572 0.002677964 -0.001077811 0.004369355 -0.006459066 0.000871058 0.001512257 0.000422565 0.001082739 -0.001337231 0.000262478 -0.003922236 0.004696518 -0.000101353 -0.001267094 -0.001167948 -0.007359110 0.000795899 -0.000141749 0.000034143 0.001975829 0.009291977 0.005742274 -0.002445716 0.002393023 -0.003304954 0.010667447 0.007848455 -0.003931850 -0.005037221 0.001009593 0.000262814 0.005012097 0.003453548 -0.001673231 -0.004240931 0.004940947 0.001304553 0.000607781 -0.005516976 0.065621290 0.015430254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -720.107743982623 -720.107814236359 -0.000070253736 -720.107813633022 0.000000603337 -720.107814869998 -0.000001236976 -720.107814936346 -0.000000066348 -720.107814986624 -0.000000050278 -720.107814988517 -0.000000001893 -720.107814988592 -0.000000000074 -720.107814988602 -0.000000000011 -720.107814989 9 7.167654535243e+02 -3.644050211786e+03 1.227349469324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.769827 -18.760177 -18.723357 -14.081846 -14.042556 -14.026613 -14.006012 -10.030536 -9.988042 -9.970099 -9.942202 -9.920827 -9.906806 -9.889974 -0.987268 -0.942716 -0.931517 -0.915982 -0.872324 -0.777027 -0.744015 -0.725916 -0.696527 -0.621842 -0.601136 -0.576269 -0.555636 -0.517499 -0.495141 -0.486721 -0.471749 -0.470454 -0.447756 -0.439707 -0.428035 -0.421636 -0.395228 -0.386870 -0.365414 -0.356109 -0.350679 -0.346256 -0.342873 -0.333640 -0.331670 -0.316457 -0.298937 -0.287622 -0.257852 -0.239950 -0.232477 -0.230623 -0.210938 -0.199513 -0.193710 -0.057865 -0.014381 0.025416 0.036089 0.057172 0.068634 0.085554 0.091928 0.096884 0.107037 0.112895 0.121685 0.125819 0.133049 0.136238 0.140745 0.143977 0.157443 0.161464 0.169039 0.173889 0.179661 0.185258 0.201037 0.210946 0.219516 0.223912 0.243739 0.260538 0.264847 0.282040 0.284010 0.311305 0.324359 0.341602 0.353736 0.358964 0.362909 0.382289 0.385376 0.388880 0.403902 0.411638 0.414364 0.435431 0.442448 0.453076 0.461582 0.467880 0.473581 0.486632 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5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13230 0.85954 0.93559 0.92947 1.21172 1.23747 1.00112 0.44078 0.48232 0.25911 1.13250 0.85923 0.96675 0.86727 1.17912 1.15970 1.04470 0.43816 0.43269 0.22539 1.13251 0.85921 0.97132 0.85387 1.20065 1.08446 1.09354 0.36121 0.33632 0.38866 1.15919 0.83116 0.82910 0.70505 1.03527 1.08400 0.96418 0.27519 0.32852 0.16514 1.15921 0.83112 0.82969 0.71816 0.90277 1.06698 1.11132 0.12727 0.26911 0.36029 1.15941 0.83105 0.85102 0.76866 1.03020 0.99399 1.00824 0.33778 0.25890 0.26151 1.15946 0.83099 0.85437 0.77792 0.80562 1.16554 1.04811 0.12189 0.44467 0.29783 1.17450 0.81400 0.73801 0.59765 0.88082 0.86840 0.77151 0.09865 0.10126 0.09604 1.17428 0.81404 0.72162 0.60956 0.86442 0.88268 0.88998 0.07904 0.06864 0.13249 1.17431 0.81401 0.72205 0.59277 0.86027 0.86829 0.89973 0.06889 0.04730 0.09249 1.17424 0.81429 0.72405 0.70802 0.91664 0.84739 0.94224 0.20178 0.12394 0.23645 1.17423 0.81434 0.72198 0.71622 0.92613 0.91767 0.86894 0.21942 0.23808 0.15296 1.17460 0.81396 0.79183 0.26009 0.80378 0.78372 0.87563 0.08815 0.11354 0.04814 1.17458 0.81401 0.78857 0.26401 0.89777 0.80111 0.76851 0.12865 0.08915 0.13684 0.51636 0.25059 0.51508 0.25278 0.51012 0.23784 0.50932 0.26568 0.51059 0.27426 0.50639 0.24099 0.50954 0.27760 0.50320 0.21720 0.51392 0.29082 0.45585 0.16710 0.49126 0.17782 0.46653 0.14758 0.49549 0.19277 0.49595 0.19232 0.49825 0.20373 0.49864 0.20450 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N N N C C C C C C C H H H H H H H H H H H H H H H H -0.489432 -0.305493 -0.281753 -0.376798 -0.375920 -0.500754 -0.506416 -0.140838 -0.236739 -0.140131 -0.689036 -0.749977 0.246563 0.136796 0.233051 0.232137 0.252040 0.225003 0.215150 0.252622 0.212856 0.279601 0.195261 0.377050 0.330919 0.385886 0.311741 0.311729 0.298021 0.296861 0.00000 -1.88683773e+00 -1.39125380e-02 6.77101400e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7959 -0.0354 1.7210 5.0954 -86.3510 -90.5504 -82.3486 -1.4776 -3.7227 -8.7883 0.0656 -4.1337 4.0681 -1.4776 -3.7227 -8.7883 -13.1747 47.4979 -59.0016 -23.0475 -2.9735 -35.7128 -15.8830 16.6746 -22.7282 -12.5890 -3015.6544 -836.0932 -555.5371 76.3837 56.7952 9.4640 -52.1128 -6.3239 -35.5566 -763.2820 -582.2098 -220.5562 -117.8385 22.8609 -14.6304 0 -720.107815 9.896E-9 1.637E-4 0.0488032,-3.0733209,3.0245177,-1.0985758,-2.7677594,-6.5338834 C01 [X(C7H16N4O3)] -1.8868377 -0.0139125 0.6771014 @ -0.000187860 0.000060040 0.000008791 -0.000027842 -0.000036754 0.000033214 -0.000534848 -0.000539979 -0.000218732 0.000041026 0.000034594 -0.000057036 -0.000006791 -0.000186747 -0.000251755 -0.000013263 -0.000006319 -0.000081657 -0.000458623 -0.000052735 0.000084300 -0.000017050 -0.000017372 -0.000115483 -0.000019155 -0.000024509 0.000007716 -0.000102342 -0.000023596 0.000293536 0.000028974 -0.000024189 0.000006602 -0.000119964 0.000012995 -0.000005326 0.000026693 0.000050455 -0.000029072 0.000479301 0.000787163 0.000157117 0.000003983 -0.000026081 -0.000011109 0.000003890 0.000030628 0.000016307 0.000053172 -0.000004466 -0.000064726 0.000011322 0.000008063 -0.000014885 0.000006655 0.000024809 0.000014194 -0.000003638 0.000004479 0.000019613 -0.000005122 0.000001403 -0.000015949 0.000008034 -0.000009655 -0.000022104 -0.000010314 -0.000013927 0.000021829 0.000065521 -0.000006891 0.000116021 -0.000005240 -0.000040655 0.000013484 0.000271187 0.000030297 0.000077906 0.000004870 0.000002012 0.000034110 -0.000016150 -0.000031331 0.000045852 0.000193560 0.000069056 -0.000287171 0.000330012 -0.000070787 0.000224412 188.09989999999993 AuxInfo=1/0/N:11,12,9,10,8,13,14,6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)/CRV:6.3,7.3,13.1,14.1/rA:30OO1O1NNNNCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s8;s8;s9;s10;s2s4s9;s3s5s10;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000278650 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C7H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.09989999999993 0 1 AuxInfo=1/0/N:11,12,9,10,8,13,14,6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)/CRV:6.3,7.3,13.1,14.1/rA:30OO1O1NNNNCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s8;s8;s9;s10;s2s4s9;s3s5s10;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4015.inp" -scrdir="/scratch/" chk=000278650-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 000278650 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 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 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| 0.000673 0.000161 0.184987 0.029321 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.016956e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 979.8274453154 172 400 172 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:11,12,9,10,8,13,14,6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)/CRV:6.3,7.3,13.1,14.1/rA:30OO1O1NNNNCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s8;s8;s9;s10;s2s4s9;s3s5s10;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.709499 0.000000 4.341162 5.755980 0.000000 4.311740 2.316823 6.322400 0.000000 2.694998 4.821808 2.321650 6.130920 0.000000 5.309128 2.825398 7.263545 1.420911 7.087884 0.000000 3.957370 6.156072 2.815934 7.547683 1.427178 8.465382 0.000000 1.479320 2.921558 3.735377 3.679451 2.883160 4.900806 4.272835 0.000000 2.479952 2.467457 5.023573 2.480928 4.426504 3.828473 5.828761 1.562528 0.000000 2.512687 3.439117 2.484187 3.955640 2.491379 5.013421 3.841726 1.561397 2.620483 0.000000 2.957744 3.195455 6.248778 3.388072 5.283976 4.621669 6.591158 2.565146 1.553095 3.979301 0.000000 3.887961 4.343034 2.805443 3.996699 3.764352 5.098831 4.959279 2.585116 3.044494 1.546720 4.469112 0.000000 2.953839 1.280917 5.568226 1.380022 4.987285 2.466894 6.401551 2.529640 1.533072 3.101659 2.525140 3.614432 0.000000 3.070612 4.663142 1.273071 5.491339 1.380790 6.477504 2.456752 2.602521 4.006632 1.559245 5.160538 2.525950 4.561695 0.000000 2.065140 3.955349 3.801825 4.541823 2.967863 5.849412 4.193682 1.106862 2.171771 2.188152 2.728267 2.904065 3.472415 2.791291 0.000000 3.425587 3.333714 5.052120 2.559935 4.927574 3.977387 6.306064 2.180565 1.106259 2.823379 2.173915 2.641441 2.171961 4.244400 2.512570 0.000000 2.696354 2.874349 2.996302 3.595485 2.908837 4.402835 4.218196 2.170973 2.914596 1.111259 4.334149 2.175232 2.807787 2.149220 3.080785 3.265203 0.000000 3.346564 4.193794 6.260346 4.301759 5.341587 5.610781 6.551413 2.814860 2.190159 4.248411 1.104832 4.616881 3.485061 5.245274 2.520220 2.490835 4.841175 0.000000 3.960114 3.548639 7.162874 3.232361 6.331172 4.347762 7.664228 3.536041 2.209911 4.816421 1.104860 5.108655 2.770735 6.117900 3.759191 2.544702 5.065827 1.789891 0.000000 2.592710 3.016907 6.502020 3.881294 5.166127 4.938085 6.403717 2.795283 2.197028 4.285883 1.102337 5.090292 2.804398 5.310385 3.039015 3.094243 4.517564 1.785322 1.795411 0.000000 4.179267 4.984936 3.157203 4.530950 4.065563 5.772471 5.181300 2.759826 3.176478 2.203907 4.361510 1.106572 4.128180 2.940867 2.657438 2.582228 3.097170 4.249906 5.009398 5.094077 0.000000 4.674767 5.145508 2.360783 4.833279 3.959016 5.777456 4.949082 3.513825 4.119623 2.172234 5.559879 1.102071 4.540273 2.586315 3.793482 3.727727 2.602382 5.690386 6.205214 6.136998 1.776977 0.000000 4.272818 4.041208 3.818947 3.179372 4.652318 4.224130 5.922171 2.976486 2.875066 2.208671 4.347902 1.104636 3.146983 3.480875 3.483265 2.305148 2.443736 4.661106 4.772856 5.061542 1.797608 1.794094 0.000000 1.008756 1.833744 4.858233 3.779650 3.355902 4.589328 4.618508 2.007812 2.509870 2.831557 3.053360 4.172764 2.424268 3.614071 2.869291 3.545417 2.626529 3.730873 3.877585 2.597718 4.646064 4.954361 4.340409 0.000000 4.849011 3.237921 6.492452 1.021742 6.537271 2.076023 7.955597 3.957019 2.642395 4.210743 3.494275 3.898528 2.098440 5.767758 4.646543 2.294432 4.058346 4.237262 3.210287 4.226465 4.260023 4.748612 2.970516 4.483915 0.000000 1.843682 4.193988 3.239216 5.745660 1.033498 6.693252 2.123607 2.485090 3.963856 2.615887 4.630321 4.065854 4.484896 2.092877 2.670561 4.657651 2.927336 4.762971 5.686240 4.350762 4.363338 4.489552 4.808377 2.537806 6.234263 0.000000 5.423143 2.794283 7.904603 2.024812 7.452697 1.029748 8.816926 5.253446 4.148432 5.580630 4.654519 5.864385 2.734551 7.010682 6.202417 4.487846 4.956155 5.713882 4.293860 4.789896 6.501835 6.603767 5.070205 4.610694 2.762106 6.932923 0.000000 5.359009 2.893065 6.916792 2.026909 6.846539 1.029790 8.166688 5.013853 4.217379 4.852315 5.217685 4.995699 2.799626 6.207918 6.037308 4.407325 4.068505 6.195525 5.117167 5.462657 5.822870 5.517811 4.173504 4.601897 2.738624 6.532585 1.692628 0.000000 4.536883 6.833343 2.763977 8.018966 2.021003 9.031957 1.031652 4.611669 6.164583 4.166317 6.899451 5.042252 6.918611 2.709345 4.313791 6.504462 4.740206 6.708281 7.978527 6.821764 5.078165 4.965407 6.088281 5.307764 8.313207 2.804465 9.443833 8.779646 0.000000 4.568519 6.458227 2.839435 7.854419 2.022909 8.650965 1.031888 4.875784 6.392555 4.180275 7.294474 5.244469 6.782275 2.751597 4.957171 6.850947 4.355842 7.352923 8.335290 7.112663 5.620454 5.057073 6.170552 5.074974 8.306039 2.775918 9.034994 8.234349 1.682640 0.000000 C7H16N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:11,12,9,10,8,13,14,6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)/CRV:6.3,7.3,13.1,14.1/rA:30OO1O1NNNNCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s8;s8;s9;s10;s2s4s9;s3s5s10;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1376152 0.3594978 0.3303995 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6287 LenP2D= 21080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.53D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -719.753681887767 -719.556974669961 0.196707217806 -719.987743229761 -0.430768559801 -720.063447378705 -0.075704148943 -720.102826097074 -0.039378718369 -720.107391199893 -0.004565102819 -720.107644364964 -0.000253165071 -720.107681681235 -0.000037316271 -720.107693796327 -0.000012115092 -720.107807060148 -0.000113263820 -720.107806869059 0.000000191088 -720.107807272461 -0.000000403401 -720.107807352642 -0.000000080181 -720.107807381320 -0.000000028678 -720.107807382218 -0.000000000899 -720.107807382278 -0.000000000060 -720.107807382301 -0.000000000023 -720.107807382299 0.000000000002 -720.107807382 18 7.167654149451e+02 -3.644050134040e+03 1.227349466398e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282470. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.92D-15 1.08D-09 XBig12= 1.38D+02 6.04D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.92D-15 1.08D-09 XBig12= 6.76D+01 1.94D+00. 90 vectors produced by pass 2 Test12= 6.92D-15 1.08D-09 XBig12= 1.25D-01 3.49D-02. 90 vectors produced by pass 3 Test12= 6.92D-15 1.08D-09 XBig12= 5.68D-05 6.79D-04. 53 vectors produced by pass 4 Test12= 6.92D-15 1.08D-09 XBig12= 3.10D-09 6.62D-06. 3 vectors produced by pass 5 Test12= 6.92D-15 1.08D-09 XBig12= 2.47D-13 5.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 416 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.641 -6.454 108.253 -1.818 3.291 98.780 193.598 -12.797 196.916 -4.037 26.190 177.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1396.400S 2018-03-25T07:04:46.000+02:00 -18.76982 -18.76017 -18.72337 -14.08185 -14.04255 -14.02662 -14.00601 -10.03053 -9.98805 -9.97009 -9.94220 -9.92083 -9.90680 -9.88999 -0.98727 -0.94272 -0.93151 -0.91598 -0.87232 -0.77703 -0.74402 -0.72591 -0.69653 -0.62184 -0.60114 -0.57627 -0.55564 -0.51750 -0.49514 -0.48672 -0.47175 -0.47045 -0.44776 -0.43971 -0.42803 -0.42163 -0.39522 -0.38687 -0.36542 -0.35611 -0.35068 -0.34625 -0.34287 -0.33364 -0.33167 -0.31646 -0.29894 -0.28762 -0.25785 -0.23995 -0.23247 -0.23062 -0.21094 -0.19952 -0.19372 -0.05787 -0.01438 0.02542 0.03609 0.05717 0.06863 0.08556 0.09193 0.09687 0.10704 0.11289 0.12169 0.12582 0.13305 0.13624 0.14074 0.14398 0.15744 0.16146 0.16905 0.17388 0.17965 0.18525 0.20103 0.21094 0.21952 0.22391 0.24374 0.26054 0.26485 0.28203 0.28401 0.31129 0.32436 0.34159 0.35373 0.35893 0.36292 0.38227 0.38537 0.38889 0.40391 0.41164 0.41436 0.43543 0.44243 0.45310 0.46157 0.46788 0.47357 0.48663 0.49755 0.50883 0.51712 0.52929 0.53360 0.54977 0.57482 0.59848 0.61063 0.62423 0.63414 0.66966 0.67449 0.72944 0.76811 0.78055 0.79809 0.81171 0.84947 0.86258 0.87253 0.90018 0.90786 0.91400 0.92059 0.93216 0.94249 0.96100 0.97607 0.98012 0.99591 1.03238 1.05418 1.06286 1.08738 1.08950 1.11262 1.13283 1.13740 1.14712 1.19518 1.23914 1.27090 1.28009 1.32369 1.35946 1.40242 1.41039 1.51663 1.68106 1.70699 1.71441 22.38169 22.47989 22.54855 22.60743 22.61852 22.64693 22.67542 31.37885 31.41972 31.44212 31.49198 41.52290 41.53713 41.56935 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N N N C C C C C C C H H H H H H H H H H H H H H H H -0.489440 -0.305513 -0.281721 -0.376751 -0.375957 -0.500757 -0.506410 -0.140930 -0.236517 -0.140006 -0.689014 -0.750277 0.246431 0.136737 0.233079 0.232155 0.252025 0.224979 0.215129 0.252579 0.212937 0.279640 0.195369 0.377055 0.330922 0.385901 0.311734 0.311727 0.298032 0.296862 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 O O O N N N N C C C C C C C -0.112385 -0.305513 -0.281721 -0.045830 0.009944 0.122705 0.088483 0.092149 -0.004362 0.112019 0.003674 -0.062331 0.246431 0.136737 0.00000 -1.88716097e+00 1.48737587e-01 6.59979132e-01 1.36641180e+02 -6.45413992e+00 1.08252787e+02 -1.81794461e+00 3.29075734e+00 9.87795797e+01 -15.1949 -5.0688 -0.0007 0.0006 0.0010 3.3622 34.9570 44.6609 52.2692 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.8543 44.6089 52.2229 81.3092 95.2149 116.8642 141.2971 153.6913 177.1961 186.5219 197.4268 204.0368 237.0501 253.5631 272.3013 324.8372 339.4217 343.4241 355.0034 385.2909 397.5072 501.7840 552.6192 597.0594 616.4672 695.5982 719.5381 736.9662 741.2720 764.6257 795.9921 846.9934 876.5514 888.1838 909.5024 939.6591 956.9109 1015.6369 1041.8148 1070.7940 1080.0970 1095.2502 1124.2006 1139.2175 1152.6657 1222.6122 1228.0180 1253.0928 1265.3400 1271.2389 1283.5520 1286.0999 1292.7178 1331.0849 1352.3799 1387.7406 1389.4146 1412.6736 1456.8908 1470.8405 1474.3102 1478.3598 1488.5179 1489.8174 1587.5880 1601.5460 1674.9603 1677.0193 2965.0634 2983.7793 2990.6868 3012.2614 3022.8088 3075.1969 3084.3646 3102.6883 3108.5974 3243.7750 3347.4477 3376.1055 3400.5309 3486.2089 3519.2445 3542.8453 5.4064 5.8895 4.2232 4.5663 1.5209 1.4760 2.6728 2.5636 1.2127 2.0431 2.6592 2.9768 1.4251 2.9000 2.9523 3.9128 4.7952 4.0713 5.3602 5.6514 3.8320 4.3479 3.8899 1.1966 3.6186 1.6928 4.5441 1.5508 3.1719 1.7217 1.7309 2.2620 1.2136 3.8158 3.1496 2.5875 1.9924 2.3646 1.9449 2.7720 2.2298 2.2270 2.0037 2.3351 3.0342 1.5301 1.3665 2.0018 1.8369 1.2982 1.2585 1.2429 1.4882 1.2961 1.5562 1.1928 1.1979 1.2606 1.4970 1.1287 1.0679 1.0860 1.0534 1.6208 5.3933 5.9145 1.0626 1.0621 1.0815 1.0374 1.0361 1.0832 1.0864 1.0990 1.1003 1.0978 1.0999 1.0674 1.0799 1.0475 1.0430 1.0976 1.0992 1.0796 0.0039 0.0069 0.0068 0.0178 0.0081 0.0119 0.0314 0.0357 0.0224 0.0419 0.0611 0.0730 0.0472 0.1099 0.1290 0.2433 0.3255 0.2829 0.3980 0.4943 0.3567 0.6450 0.6999 0.2513 0.8102 0.4826 1.3861 0.4962 1.0269 0.5931 0.6462 0.9561 0.5494 1.7735 1.5350 1.3461 1.0749 1.4371 1.2437 1.8727 1.5327 1.5739 1.4920 1.7855 2.3752 1.3476 1.2141 1.8520 1.7329 1.2360 1.2216 1.2113 1.4653 1.3530 1.6770 1.3534 1.3625 1.4822 1.8721 1.4387 1.3676 1.3984 1.3751 2.1195 8.0091 8.9381 1.7563 1.7599 5.6022 5.4415 5.4601 5.7910 5.8485 6.1235 6.1671 6.2265 6.2625 6.6170 7.1293 7.0346 7.1058 7.8597 8.0208 7.9838 0.1227 12.3663 2.5732 2.7015 22.5706 27.9065 2.3561 3.8048 3.4814 13.6122 5.6101 0.8314 4.7669 0.6594 25.3097 9.8576 34.3746 10.7597 9.6232 24.0492 2.7540 6.8284 18.1204 113.2012 1.9530 70.3115 7.9848 123.1170 7.7185 78.0747 113.6455 22.4405 136.8440 26.7454 28.0789 24.7962 43.4195 2.0870 3.8749 5.6895 13.6419 13.8183 19.6596 4.0099 7.2261 80.1852 7.5318 3.4889 15.5988 9.0435 0.6259 0.9083 3.7519 4.1260 7.0418 6.1085 53.7060 200.3787 61.3047 24.1578 27.3725 46.6999 10.3258 217.6085 79.7849 218.9520 21.6035 30.2674 4.0577 32.4450 27.1369 12.6547 39.3660 39.3185 29.0112 7.6047 12.8772 297.2472 206.0861 26.7227 1.5798 0.5171 4.1369 41.6798 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 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