Gaussian 09 GINC-KIMIK2074 CBGUSER 000292978 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 202.10329999999993 0 1 AuxInfo=1/0/N:15,14,13,9,8,12,11,10,7,6,5,3,4,1,2/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:24O1O1O1O1NNNC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s1s2;s3s4;;;;s5s8s9;s6s8;s7s9;s11s12;s8;s9;s13;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31373.inp" -scrdir="/scratch/" chk=000292978.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 000292978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 11 12 13 14 14 14 15 15 15 5 5 6 6 10 11 12 23 24 10 11 14 10 12 15 13 13 16 17 18 19 20 21 22 1.2176 1.2159 1.2209 1.2188 1.4905 1.4832 1.4193 1.0143 1.013 1.4193 1.4047 1.4832 1.4009 1.4286 1.4881 1.4072 1.3982 1.0991 1.1034 1.1052 1.1065 1.1045 1.1069 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 4 12 12 23 10 10 11 10 10 12 5 5 8 6 6 8 7 7 9 11 11 12 8 8 8 17 17 18 9 9 9 20 20 21 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 2 10 10 4 11 11 23 24 24 11 14 14 12 15 15 8 9 9 8 13 13 9 13 13 12 16 16 17 18 19 18 19 19 20 21 22 21 22 22 125.3262 117.1477 117.5254 124.2632 116.7633 118.9664 115.2362 115.1694 111.2816 116.4127 119.7661 123.8197 117.9291 120.8978 121.1684 118.1363 118.1031 123.7605 123.0224 115.5027 121.4743 120.9971 119.343 119.4287 120.9554 118.695 120.3425 111.6138 112.5777 113.967 107.4697 105.0221 105.6285 111.0933 112.139 114.0523 106.9618 106.1315 105.9863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 3 3 4 4 23 23 24 24 11 11 14 14 10 10 14 14 10 10 10 11 11 11 12 12 15 15 10 10 15 15 10 10 10 12 12 12 6 6 8 8 7 7 9 9 5 5 5 5 6 6 6 6 7 7 7 7 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 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 8 9 8 9 8 13 8 13 9 13 9 13 5 9 5 9 6 13 6 13 17 18 19 17 18 19 5 8 5 8 7 13 7 13 20 21 22 20 21 22 12 16 12 16 11 16 11 16 116.4744 -63.4069 -63.8261 116.2927 161.7058 -18.0301 -19.227 161.0372 28.5314 -157.0244 160.2006 -25.3552 -178.9447 0.9292 0.6314 -179.4946 178.2279 -2.0517 -1.3293 178.3912 -75.0672 45.8935 166.1671 104.4759 -134.5634 -14.2898 -179.2807 0.8453 -0.0616 -179.9356 172.8981 -1.5414 -6.3187 179.2417 -73.5487 46.0888 166.5654 105.6449 -134.7176 -14.2409 -178.8524 2.1109 1.4073 -177.6294 -174.0631 4.9578 0.4692 179.4901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30723 LenC2= 5443 LenP2D= 18721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.25D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00159 0.00474 0.00677 0.00750 0.01193 0.01503 0.01592 0.01684 0.01772 0.01875 0.01980 0.02048 0.02226 0.02456 0.06720 0.07129 0.07230 0.07353 0.08749 0.09995 0.15364 0.15465 0.15843 0.15958 0.15979 0.16045 0.16161 0.16226 0.16645 0.21236 0.23061 0.24205 0.24867 0.25037 0.25144 0.25515 0.26301 0.26575 0.28655 0.32479 0.32715 0.33127 0.33251 0.33287 0.33543 0.33606 0.33757 0.34036 0.34464 0.36055 0.36410 0.39248 0.41557 0.43627 0.44357 0.45372 0.45493 0.48543 0.50282 0.55407 0.67961 0.73420 0.92494 0.95547 0.97067 RFO step: Lambda=-5.97890747D-06. 1 2 3 0.00217720 0.00000345 0.00000000 0.00000335 0.00000205 0.00000205 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.43968 2.43475 2.44514 2.43965 2.81460 2.81033 2.62735 1.91775 1.92015 2.68999 2.69120 2.86688 2.67283 2.71083 2.86105 2.66073 2.67153 2.06667 2.08099 2.07997 2.08530 2.09360 2.07521 2.09398 2.16961 2.05728 2.05629 2.15274 2.05428 2.07593 2.12096 2.10063 2.06107 1.97922 2.12985 2.17289 2.04255 2.16728 2.07309 2.04170 2.03755 2.20393 2.11921 2.00895 2.15502 2.10172 2.09926 2.08219 2.10331 2.06485 2.11502 1.93813 1.94782 1.93633 1.89745 1.85737 1.88351 1.92572 1.97757 1.93147 1.88168 1.88242 1.86124 2.08136 -1.06097 -1.06506 2.07580 -2.82645 0.31777 0.33737 -2.80159 0.04415 -3.10433 -3.13318 0.00153 3.13857 -0.00221 -0.05389 3.08852 -3.12325 0.01548 0.07067 -3.07378 -2.41740 -0.29723 1.80392 0.66754 2.78771 -1.39432 3.13590 -0.00651 -0.03116 3.10962 3.13744 0.00266 0.01988 -3.11490 -2.16721 -0.05555 2.03394 0.94850 3.06016 -1.13353 3.11904 -0.02309 -0.01986 3.12120 -3.12503 0.01711 0.00976 -3.13128 0.00002 0.00001 -0.00015 -0.00032 -0.00007 0.00057 -0.00004 -0.00006 -0.00006 0.00013 0.00072 0.00002 -0.00018 0.00005 -0.00001 0.00013 -0.00011 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00004 -0.00044 -0.00023 0.00067 -0.00001 -0.00002 0.00003 -0.00013 -0.00063 0.00076 0.00004 -0.00014 0.00010 0.00011 -0.00029 0.00018 0.00098 -0.00068 -0.00030 0.00012 -0.00005 -0.00007 0.00028 -0.00020 -0.00008 0.00005 -0.00002 0.00000 0.00001 -0.00006 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00005 0.00005 -0.00005 -0.00004 0.00003 0.00000 0.00019 0.00017 -0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00003 0.00006 0.00009 0.00002 0.00006 0.00006 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00004 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00010 -0.00005 0.00002 -0.00007 0.00017 0.00043 0.00004 0.00005 0.00004 -0.00004 0.00062 -0.00009 -0.00006 -0.00018 -0.00005 0.00018 -0.00017 -0.00002 -0.00001 -0.00008 0.00009 0.00002 -0.00003 0.00002 0.00018 -0.00010 -0.00008 -0.00059 -0.00041 0.00098 0.00002 0.00000 -0.00004 -0.00002 -0.00101 0.00103 -0.00013 0.00023 -0.00009 0.00005 -0.00031 0.00026 0.00130 -0.00077 -0.00052 -0.00014 0.00012 0.00003 0.00037 -0.00039 0.00002 0.00005 0.00021 0.00005 0.00012 -0.00049 0.00002 -0.00008 0.00033 -0.00011 -0.00009 -0.00012 0.00006 -0.00414 -0.00387 -0.00468 -0.00441 -0.00424 -0.00459 -0.00335 -0.00370 0.00136 0.00135 0.00007 0.00007 -0.00037 -0.00068 -0.00017 -0.00048 0.00046 0.00084 0.00031 0.00069 0.00303 0.00337 0.00357 0.00322 0.00356 0.00377 -0.00019 0.00011 0.00001 0.00031 0.00033 0.00033 0.00014 0.00014 -0.00240 -0.00235 -0.00213 -0.00220 -0.00215 -0.00192 -0.00010 0.00024 -0.00047 -0.00012 -0.00016 -0.00053 -0.00017 -0.00053 0.00009 -0.00007 -0.00028 -0.00044 -0.00033 0.00069 0.00023 -0.00014 -0.00011 0.00035 -0.00017 0.00001 -0.00002 0.00090 0.00023 0.00002 0.00010 -0.00002 0.00002 -0.00003 -0.00001 0.00011 -0.00004 -0.00014 -0.00039 0.00025 0.00014 0.00049 -0.00005 -0.00044 -0.00002 -0.00005 0.00015 -0.00017 -0.00001 0.00009 0.00028 -0.00079 0.00051 0.00000 -0.00002 0.00001 -0.00026 0.00009 0.00017 0.00117 -0.00046 -0.00070 0.00041 -0.00023 -0.00017 -0.00001 -0.00025 -0.00018 0.00029 0.00007 0.00011 0.00075 -0.00080 0.00015 -0.00003 0.00053 -0.00057 0.00468 0.00373 0.00434 0.00339 0.00800 0.00675 0.00790 0.00665 -0.00560 -0.00237 -0.00310 0.00013 -0.00003 0.00102 -0.00176 -0.00072 -0.00215 -0.00079 -0.00036 0.00099 -0.00368 -0.00349 -0.00364 -0.00562 -0.00542 -0.00558 0.00099 -0.00005 0.00079 -0.00025 0.00201 -0.00119 0.00222 -0.00098 0.00469 0.00464 0.00346 0.00449 0.00443 0.00326 0.00090 0.00014 -0.00038 -0.00114 -0.00179 -0.00101 0.00141 0.00219 -0.00001 -0.00012 -0.00026 -0.00051 -0.00015 0.00112 0.00027 -0.00010 -0.00006 0.00032 0.00045 -0.00008 -0.00008 0.00071 0.00017 0.00020 -0.00008 -0.00005 0.00002 -0.00011 0.00008 0.00012 -0.00007 -0.00012 -0.00021 0.00015 0.00006 -0.00010 -0.00045 0.00054 0.00000 -0.00007 0.00010 -0.00019 -0.00101 0.00113 0.00015 -0.00057 0.00042 0.00006 -0.00033 0.00027 0.00104 -0.00069 -0.00035 0.00102 -0.00034 -0.00067 0.00078 -0.00062 -0.00016 0.00005 -0.00004 -0.00013 0.00041 -0.00043 0.00013 0.00067 -0.00048 0.00005 -0.00013 0.00040 -0.00051 0.00054 -0.00013 -0.00035 -0.00101 0.00376 0.00216 0.00455 0.00295 -0.00424 -0.00101 -0.00303 0.00021 -0.00040 0.00034 -0.00192 -0.00119 -0.00169 0.00005 -0.00005 0.00169 -0.00065 -0.00012 -0.00007 -0.00240 -0.00187 -0.00181 0.00080 0.00006 0.00080 0.00006 0.00235 -0.00085 0.00236 -0.00084 0.00229 0.00229 0.00133 0.00229 0.00228 0.00133 0.00080 0.00039 -0.00085 -0.00125 -0.00196 -0.00154 0.00124 0.00166 2.43967 2.43463 2.44488 2.43914 2.81445 2.81145 2.62761 1.91765 1.92009 2.69030 2.69165 2.86680 2.67275 2.71154 2.86123 2.66093 2.67145 2.06662 2.08101 2.07986 2.08538 2.09372 2.07514 2.09385 2.16940 2.05743 2.05634 2.15264 2.05383 2.07647 2.12095 2.10056 2.06117 1.97903 2.12884 2.17402 2.04270 2.16671 2.07350 2.04176 2.03722 2.20420 2.12025 2.00826 2.15467 2.10274 2.09891 2.08152 2.10409 2.06423 2.11487 1.93818 1.94778 1.93620 1.89786 1.85694 1.88364 1.92639 1.97709 1.93151 1.88155 1.88282 1.86073 2.08190 -1.06110 -1.06540 2.07479 -2.82269 0.31993 0.34192 -2.79864 0.03990 -3.10534 -3.13621 0.00174 3.13817 -0.00187 -0.05582 3.08733 -3.12495 0.01553 0.07062 -3.07209 -2.41805 -0.29735 1.80385 0.66515 2.78585 -1.39614 3.13670 -0.00644 -0.03036 3.10968 3.13978 0.00181 0.02225 -3.11573 -2.16492 -0.05326 2.03528 0.95079 3.06244 -1.13220 3.11984 -0.02270 -0.02070 3.11994 -3.12698 0.01558 0.01100 -3.12962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000980 0.000205 0.007474 0.002178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.447516e-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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 11 12 13 14 14 14 15 15 15 5 5 6 6 10 11 12 23 24 10 11 14 10 12 15 13 13 16 17 18 19 20 21 22 1.291 1.2884 1.2939 1.291 1.4894 1.4872 1.3903 1.0148 1.0161 1.4235 1.4241 1.5171 1.4144 1.4345 1.514 1.408 1.4137 1.0936 1.1012 1.1007 1.1035 1.1079 1.0982 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 3 3 4 12 12 23 10 10 11 10 10 12 5 5 8 6 6 8 7 7 9 11 11 12 8 8 8 17 17 18 9 9 9 20 20 21 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 2 10 10 4 11 11 23 24 24 11 14 14 12 15 15 8 9 9 8 13 13 9 13 13 12 16 16 17 18 19 18 19 19 20 21 22 21 22 22 124.3094 117.8735 117.8165 123.3432 117.7019 118.9418 121.5218 120.3571 118.0906 113.4011 122.0313 124.4976 117.0294 124.1759 118.779 116.9809 116.7431 126.2759 121.4218 115.1044 123.4735 120.4196 120.2786 119.3007 120.5109 118.3072 121.1819 111.0465 111.6019 110.9438 108.716 106.4193 107.917 110.3355 113.3063 110.6648 107.8124 107.8548 106.6413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.001|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = 0.0|-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 1 1 2 2 3 3 4 4 23 23 24 24 11 11 14 14 10 10 14 14 10 10 10 11 11 11 12 12 15 15 10 10 15 15 10 10 10 12 12 12 6 6 8 8 7 7 9 5 5 5 5 6 6 6 6 7 7 7 7 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 11 11 11 11 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 8 9 8 9 8 13 8 13 9 13 9 13 5 9 5 9 6 13 6 13 17 18 19 17 18 19 5 8 5 8 7 13 7 13 20 21 22 20 21 22 12 16 12 16 11 16 11 119.2532 -60.7889 -61.0232 118.9347 -161.9438 18.2072 19.3297 -160.5194 2.5293 -177.865 -179.518 0.0877 179.8269 -0.1265 -3.0877 176.9589 -178.9492 0.8869 4.0489 -176.1149 -138.5066 -17.0299 103.357 38.2474 159.7242 -79.8889 179.6738 -0.3728 -1.7854 178.1681 179.7619 0.1523 1.1391 -178.4704 -124.172 -3.1826 116.5364 54.345 175.3344 -64.9465 178.7078 -1.3229 -1.1379 178.8315 -179.051 0.9806 0.5591 -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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.10329999999993 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-0.00451 -0.00350 0.00003 0.03290 0.04229 -0.02115 0.02055 -0.04240 0.02113 0.06238 0.04518 0.04739 0.00198 -0.03645 -0.10179 0.08142 -0.00342 0.01487 -0.05544 -0.02571 0.01307 0.01723 -0.00260 0.01327 0.00610 -0.00402 0.01057 0.01547 -0.01472 -0.01926 0.00095 -0.01462 0.01244 0.02698 -0.11412 0.04475 -0.73496 0.47647 -0.05180 1.31349 0.17650 0.03057 -0.55053 0.32754 -0.45360 0.10357 0.14082 -0.43018 0.01649 0.37002 -0.84891 -0.19244 0.22551 0.17975 -0.21865 -0.00338 0.24413 0.02781 0.69323 0.14884 0.05137 -0.18024 0.08676 -0.39056 0.17868 0.35481 0.27870 -0.00847 -0.39229 -0.18654 0.12581 -0.05487 0.03350 -0.24419 -0.28357 -0.47484 0.01043 0.30518 -0.39258 0.30915 0.06528 0.15990 0.13854 -0.09473 0.16879 0.40688 -0.38765 0.39791 -0.01377 0.10079 1.00187 0.91926 -0.13405 -0.02547 0.63569 0.56991 0.26496 0.27147 -0.00120 0.22669 0.49245 -0.71077 -0.06907 0.45543 -0.35752 -1.12000 0.04131 0.28344 0.13354 1.55679 -0.10594 0.60271 -0.33507 0.18756 -0.42719 -0.12290 -0.13423 0.07473 -0.24835 0.31633 0.01098 -0.24874 -0.00307 0.04272 -0.15719 0.63926 0.00798 0.01678 0.04959 0.11830 -0.02944 0.03797 0.03242 -0.01894 0.01233 0.01609 0.02656 -0.00355 -0.01548 -0.01360 -0.03178 -0.00557 0.00360 0.00426 0.01379 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13262 0.85889 0.98546 0.90403 1.09767 1.22403 1.02254 0.29656 0.39381 0.23959 1.13262 0.85888 0.98648 0.90373 1.25866 1.06208 1.02205 0.39778 0.28576 0.23804 1.13259 0.85894 0.98194 0.90643 1.18323 1.11366 1.05455 0.31774 0.28442 0.34359 1.13259 0.85893 0.98157 0.91102 1.35511 0.96455 1.03346 0.41463 0.19006 0.33646 1.15949 0.83057 0.89572 0.59776 1.01139 1.00499 0.96620 0.21448 0.22071 0.10802 1.15949 0.83053 0.89985 0.56431 1.02739 0.97287 0.98309 0.18418 0.09162 0.26363 1.15922 0.83113 0.83000 0.79857 0.98562 0.93401 1.19089 0.16455 0.17933 0.54529 1.17431 0.81390 0.75591 0.36605 0.89599 0.93511 0.77877 -0.02881 -0.09168 0.20112 1.17430 0.81391 0.75496 0.36946 0.91707 0.90621 0.78760 -0.07790 -0.05007 0.21608 1.17430 0.81373 0.75767 0.40654 0.84788 0.87379 0.87463 -0.07669 -0.07738 0.20734 1.17432 0.81384 0.75834 0.41463 0.79294 0.94262 0.86069 -0.04425 -0.17583 0.22533 1.17437 0.81395 0.76186 0.36766 0.94436 0.83755 0.79627 -0.13307 -0.05768 0.19498 1.17427 0.81402 0.74557 0.57847 0.93713 0.92341 0.78933 0.17256 0.28104 0.23078 1.17409 0.81431 0.71630 0.74467 0.97478 0.85718 0.93503 0.24755 0.13264 0.22651 1.17411 0.81431 0.71803 0.74096 0.88368 0.93403 0.94376 0.14573 0.21326 0.23757 0.50400 0.21738 0.50498 0.24360 0.50477 0.23356 0.50123 0.21947 0.50403 0.23222 0.50163 0.21811 0.51650 0.27165 0.50307 0.21226 0.50240 0.19553 -2.4344 -4.9074 -0.7931 5.5352 -104.3175 -74.7691 -90.5163 7.9651 -0.4044 4.2096 -14.4499 15.0986 -0.6487 7.9651 -0.4044 4.2096 -52.5030 -49.5199 2.2858 5.7837 -34.5103 9.6197 10.2611 7.1675 -18.6958 4.8558 -2556.0888 -1245.9062 -170.2066 65.5847 -1.1561 26.2881 72.5734 16.0428 20.0937 -645.1101 -409.7005 -304.4584 28.4393 29.4324 5.9679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.10329999999993 AuxInfo=1/0/N:15,14,13,9,8,12,11,10,7,6,5,3,4,1,2/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:24O1O1O1O1NNNC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s1s2;s3s4;;;;s5s8s9;s6s8;s7s9;s11s12;s8;s9;s13;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280772 0.000000 6.894851 6.614961 0.000000 6.229220 5.413779 2.275356 0.000000 1.291023 1.288416 6.096464 5.261456 0.000000 5.908724 5.427067 1.293913 1.291007 5.019315 0.000000 5.319324 5.810366 4.954267 6.012905 4.924210 4.872768 0.000000 3.439148 2.999241 3.667670 2.882608 2.483646 2.539300 4.301689 0.000000 2.990133 3.424021 5.000630 5.111003 2.472824 4.314719 2.451636 2.531669 0.000000 2.383925 2.381044 4.749775 4.278346 1.489425 3.778430 3.712309 1.423481 1.414401 0.000000 4.617852 4.320555 2.382209 2.395108 3.747113 1.487161 3.719143 1.424123 2.830873 2.380063 0.000000 4.338784 4.652552 4.123723 4.815055 3.780193 3.765092 1.390332 2.911472 1.434507 2.429498 2.449940 0.000000 4.987579 4.998252 2.716206 3.599745 4.258586 2.443537 2.431804 2.494490 2.457917 2.769274 1.407997 1.413713 0.000000 3.803833 3.005310 4.310100 2.751599 2.905007 3.060020 5.817274 1.517089 3.908622 2.572670 2.603268 4.427009 3.903337 0.000000 3.027374 3.837721 6.469640 6.604534 2.936398 5.826701 2.870331 3.925978 1.514003 2.588154 4.344254 2.537955 3.834599 5.155501 0.000000 6.058279 6.066071 2.320596 3.840477 5.351554 2.586328 2.694093 3.461316 3.460380 3.862157 2.153803 2.189890 1.093635 4.755731 4.725080 0.000000 4.564986 4.061794 3.958987 2.366979 3.842300 2.822573 6.289215 2.171215 4.619498 3.389158 2.816544 4.925306 4.176191 1.101215 5.942762 4.867061 0.000000 3.157342 2.505767 5.326666 3.829880 2.460940 4.109619 6.279623 2.177740 4.107042 2.703676 3.482105 4.913466 4.649880 1.100673 5.122987 5.590878 1.789416 0.000000 4.513362 3.148216 4.581513 2.672514 3.447357 3.292525 6.331324 2.171651 4.488352 3.194271 3.066450 4.962069 4.375043 1.103492 5.708107 5.159934 1.765601 1.782269 0.000000 4.002559 4.416549 6.830850 7.062097 3.745103 6.257866 2.772566 4.569141 2.164583 3.327026 4.820362 2.800625 4.138028 5.855027 1.107885 4.904145 6.686882 5.920920 6.261395 0.000000 2.398514 3.276834 7.164008 6.990139 2.496591 6.374269 3.959076 4.170666 2.194026 2.748421 4.895829 3.477155 4.647851 5.156173 1.098151 5.621559 6.028578 4.909047 5.675576 1.782605 0.000000 3.403578 4.703216 6.814620 7.189153 3.647284 6.308693 2.904630 4.556259 2.168902 3.288753 4.856504 2.879102 4.208063 5.796632 1.108084 4.992407 6.460477 5.729448 6.481991 1.791104 1.769391 0.000000 5.292238 5.964310 5.946992 6.895696 5.059176 5.798211 1.014829 4.916578 2.673633 4.069674 4.550793 2.106717 3.359482 6.409051 2.511693 3.706238 6.964519 6.735141 6.942605 2.248508 3.591440 2.365998 0.000000 6.263187 6.684892 4.774074 6.162386 5.826966 4.950487 1.016102 4.886819 3.374323 4.523290 4.039723 2.096051 2.639184 6.388397 3.885622 2.467524 6.748351 6.964337 6.866675 3.719301 4.974698 3.861561 1.741675 0.000000 0.8152309 0.5032961 0.3266050 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30723 LenC2= 5424 LenP2D= 18633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.32D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -773.765884170390 -773.868574235883 -0.102690065492 -771.856442002617 2.012132233266 -774.009838202281 -2.153396199664 -774.071432149913 -0.061593947632 -774.118923098622 -0.047490948709 -774.178618663807 -0.059695565185 -774.232147842580 -0.053529178773 -774.266005385619 -0.033857543039 -774.270718991122 -0.004713605503 -774.270806965064 -0.000087973942 -774.270882031108 -0.000075066043 -774.270901008423 -0.000018977316 -774.270904888462 -0.000003880038 -774.270898078962 0.000006809500 -774.270884778134 0.000013300828 -774.270900101053 -0.000015322918 -774.270901260018 -0.000001158965 -774.270901400894 -0.000000140876 -774.270901424903 -0.000000024010 -774.270901428548 -0.000000003644 -774.270901430451 -0.000000001903 -774.270901430633 -0.000000000182 -774.270901430664 -0.000000000031 -774.270901430637 0.000000000027 -774.270901431 25 7.721035705167e+02 -3.841439629831e+03 1.280032657247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.57765832e-01 -1.93072322e+00 -3.12041168e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.059998800 -0.001414310 -0.078772356 -0.007047200 0.059423273 0.078903186 0.062511752 -0.069116371 0.026537431 0.026429392 0.087143987 -0.033812814 0.058143635 -0.050854847 0.000105972 -0.069182781 -0.017527997 0.004938804 -0.001187737 0.013072310 -0.012502473 -0.004505889 0.006334876 0.000477393 0.001692105 -0.003696365 -0.003669144 0.017691832 -0.008102326 -0.000139385 -0.012554451 -0.014215967 0.000450876 -0.006273321 -0.009566865 0.009248072 0.013551313 -0.003144207 -0.000599576 0.009421491 0.030584876 0.007270681 -0.019478284 -0.003683253 -0.001334961 -0.002027969 0.002819793 0.000097526 -0.001519605 0.000836211 -0.002623096 -0.003062300 -0.003382097 -0.002406513 -0.006071737 -0.004730949 -0.002045800 -0.001094738 0.000035072 0.001849163 0.002344119 -0.000324162 0.002005313 0.000691194 -0.001715797 -0.000019177 -0.007986000 -0.003493972 0.003331346 0.009513980 -0.005280914 0.002709532 0.087143987 0.027107191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -774.304680307024 -774.307092821514 -0.002412514489 -774.307068513360 0.000024308153 -774.307080079177 -0.000011565817 -774.307072405387 0.000007673790 -774.307124640934 -0.000052235547 -774.307071828998 0.000052811936 -774.307070370403 0.000001458595 -774.307072054446 -0.000001684043 -774.307072038475 0.000000015970 -774.307072052852 -0.000000014376 -774.307072059111 -0.000000006260 -774.307072059375 -0.000000000263 -774.307072059412 -0.000000000038 -774.307072059410 0.000000000003 -774.307072059 15 7.709558122402e+02 -3.811242606859e+03 1.265918212385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -18.819887 -18.819346 -18.805820 -18.804210 -14.225333 -14.216711 -14.042784 -9.991902 -9.989226 -9.987230 -9.965286 -9.964268 -9.942264 -9.927616 -9.906406 -1.127202 -1.114631 -0.971274 -0.958326 -0.883131 -0.831245 -0.777390 -0.740172 -0.697385 -0.688969 -0.634830 -0.618612 -0.569226 -0.546833 -0.526632 -0.509962 -0.487884 -0.477087 -0.466823 -0.461980 -0.455769 -0.446906 -0.436564 -0.424486 -0.416478 -0.389735 -0.386701 -0.368018 -0.358849 -0.358103 -0.351259 -0.307933 -0.285307 -0.278450 -0.272423 -0.270211 -0.260023 -0.246705 -0.238970 -0.210601 -0.148032 -0.141961 -0.065577 -0.050393 0.024173 0.033536 0.057817 0.061604 0.074628 0.092473 0.099759 0.116198 0.124768 0.130855 0.143433 0.150854 0.152513 0.158417 0.164635 0.170780 0.186726 0.196567 0.209914 0.220638 0.226246 0.238490 0.248236 0.256306 0.270779 0.279007 0.281764 0.299883 0.318226 0.321103 0.330945 0.337861 0.342832 0.349662 0.355214 0.371237 0.386686 0.393382 0.408479 0.409142 0.444676 0.445511 0.460845 0.472220 0.508706 0.518022 0.531113 0.541156 0.547095 0.552883 0.563599 0.588085 0.599436 0.603560 0.622345 0.651555 0.653587 0.677467 0.687280 0.708129 0.732034 0.739795 0.747912 0.764546 0.803645 0.809444 0.817934 0.832410 0.865526 0.889529 0.903727 0.921031 0.932810 0.970276 0.979590 1.035230 1.044827 1.068968 1.091344 1.098890 1.114001 1.147346 1.168829 1.191798 1.251543 1.307073 1.316073 1.353981 1.377367 1.411428 1.559134 1.621780 1.684068 1.736762 22.246430 22.538505 22.558313 22.594505 22.616326 22.664913 22.672273 22.777931 31.302322 31.344253 31.463084 41.446728 41.459212 41.513339 41.546525 29.116487 29.116609 29.116571 29.116791 22.046954 22.047018 22.046768 15.955963 15.953129 15.953953 15.955240 15.954701 15.952698 15.955558 15.955504 2.499349 2.493944 2.832896 2.818223 1.801024 1.704887 1.842908 1.693380 1.692760 1.877729 1.636926 1.810671 1.686226 2.058575 1.552859 2.342727 1.935798 1.735943 1.808053 2.385233 2.003702 1.781543 1.765646 1.897278 1.019197 1.158196 1.044044 1.431351 1.125701 1.387640 1.287990 1.363300 2.459077 1.668089 2.438929 2.400760 2.388162 2.378345 2.487608 1.537291 2.720831 2.506000 1.793620 1.831111 1.627901 2.615838 2.223369 1.919218 2.194869 1.561505 1.643816 1.313909 1.571776 1.528691 1.514231 1.418527 1.552921 2.082452 1.671252 2.090702 1.523710 2.167661 2.553220 1.345033 2.675353 1.629773 1.506096 1.986246 1.584263 1.800887 1.349273 1.541828 2.139669 1.794535 1.872353 1.539050 2.084800 1.828019 1.818595 2.671636 2.017492 2.159453 2.008994 2.600979 1.785501 1.889354 2.301503 2.110672 2.436949 2.273920 2.203822 2.034152 2.385322 2.667535 2.446499 2.976256 2.280083 2.571895 2.401308 2.558253 2.518270 2.367181 2.499847 2.197419 2.392751 2.287390 2.448280 2.415562 2.412008 2.458931 2.481674 2.628642 2.421120 2.871879 2.947054 2.947081 2.584471 2.800916 3.066198 2.851586 2.791065 2.761061 2.829012 2.765107 2.682337 3.044469 2.837232 2.692620 2.973662 3.003403 3.054864 3.324609 3.729215 3.628862 4.878001 5.028993 5.298858 5.331283 57.412611 57.411692 57.411886 57.397337 57.397616 57.395411 57.393846 57.387055 80.067323 80.067088 80.071125 105.851400 105.848383 105.840545 105.838657 7.709558122402D+02 PT7163.900S 2018-04-24T11:05:17.000+02:00 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 O O O O N N N C C C C C C C C H H H H H H H H H -0.155197 -0.146078 -0.177091 -0.178390 -0.009320 0.023050 -0.618591 0.199338 0.188402 0.198210 0.237377 0.299747 -0.646579 -0.823052 -0.805443 0.278621 0.251420 0.261670 0.279300 0.263751 0.280257 0.211849 0.284675 0.302073 0.00000 -14.21671 -14.04278 -9.99190 -9.98923 -9.98723 -9.96529 -9.96427 -9.94226 -9.92762 -9.90641 -1.12720 -1.11463 -0.97127 -0.95833 -0.88313 -0.83124 -0.77739 -0.74017 -0.69738 -0.68897 -0.63483 -0.61861 -0.56923 -0.54683 -0.52663 -0.50996 -0.48788 -0.47709 -0.46682 -0.46198 -0.45577 -0.44691 -0.43656 -0.42449 -0.41648 -0.38973 -0.38670 -0.36802 -0.35885 -0.35810 -0.35126 -0.30793 -0.28531 -0.27845 -0.27242 -0.27021 -0.26002 -0.24670 -0.23897 -0.21060 -0.14803 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0.49259 0.18168 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N C C C C C C C C H H H H H H H H H -0.181278 -0.168928 -0.206063 -0.191210 -0.028669 0.003654 -0.706602 0.195125 0.147362 0.174192 0.316290 0.478543 -0.689797 -0.755647 -0.819803 0.280243 0.244822 0.228651 0.270444 0.230387 0.269233 0.246310 0.337013 0.325728 0.00000 -1.02319395e+00 -2.36706263e+00 8.36647485e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6007 -6.0165 0.2127 6.5580 -107.0294 -71.6297 -90.4065 9.3214 -0.9356 -3.4060 -17.3408 18.0588 -0.7180 9.3214 -0.9356 -3.4060 -56.5305 -70.0565 5.5364 2.7150 -39.3846 14.0432 11.0760 4.8045 -2.9126 -2.5493 -2637.4193 -1224.4516 -172.1798 58.7443 14.4465 33.7550 -22.0825 22.1618 0.1342 -654.1241 -418.9299 -302.6631 -14.5288 15.0581 11.6891 0 -774.3070721 7.792E-9 1.237E-4 -12.8924966,13.4262923,-0.5337957,6.9302417,-0.6955747,-2.5322984 C01 [X(C8H9N3O4)] -1.0231939 -2.3670626 0.0836647 @ -0.000027455 -0.000036380 0.000002675 -0.000040356 -0.000012825 0.000015879 -0.000034531 0.000163410 0.000049418 0.000367101 -0.000455729 0.000009018 0.000061311 -0.000057767 0.000003000 0.000284910 0.000163204 0.000005298 0.000031567 -0.000068890 -0.000077536 0.000023017 0.000209883 0.000039594 -0.000049431 0.000212122 -0.000035694 -0.000105420 0.000006539 -0.000069775 0.000065496 -0.000156757 0.000073999 0.000087838 -0.000186922 0.000141099 -0.000229623 -0.000089862 0.000004489 -0.000513524 0.000092814 -0.000177119 -0.000009098 0.000013410 -0.000033489 0.000015305 0.000057082 -0.000017006 -0.000000215 0.000026479 0.000053632 0.000004994 -0.000021845 0.000039759 0.000058638 -0.000008276 -0.000028449 -0.000024237 0.000010960 0.000024043 0.000014008 0.000013862 -0.000008881 -0.000001399 0.000029776 -0.000012908 0.000051118 0.000040630 0.000014355 -0.000030014 0.000055081 -0.000015401 202.10329999999993 AuxInfo=1/0/N:15,14,13,9,8,12,11,10,7,6,5,3,4,1,2/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:24O1O1O1O1NNNC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s1s2;s3s4;;;;s5s8s9;s6s8;s7s9;s11s12;s8;s9;s13;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000292978 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H9N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 202.10329999999993 0 1 AuxInfo=1/0/N:15,14,13,9,8,12,11,10,7,6,5,3,4,1,2/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:24O1O1O1O1NNNC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s1s2;s3s4;;;;s5s8s9;s6s8;s7s9;s11s12;s8;s9;s13;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-665.inp" -scrdir="/scratch/" chk=000292978-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 000292978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000517 0.000125 0.018398 0.003790 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.396715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.0614927659 168 396 168 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.10329999999993 AuxInfo=1/0/N:15,14,13,9,8,12,11,10,7,6,5,3,4,1,2/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:24O1O1O1O1NNNC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s1s2;s3s4;;;;s5s8s9;s6s8;s7s9;s11s12;s8;s9;s13;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280771 0.000000 6.894851 6.614961 0.000000 6.229220 5.413778 2.275356 0.000000 1.291023 1.288416 6.096464 5.261457 0.000000 5.908723 5.427066 1.293913 1.291008 5.019315 0.000000 5.319324 5.810366 4.954267 6.012906 4.924209 4.872768 0.000000 3.439147 2.999240 3.667671 2.882608 2.483646 2.539300 4.301689 0.000000 2.990133 3.424021 5.000630 5.111003 2.472823 4.314719 2.451636 2.531669 0.000000 2.383925 2.381043 4.749775 4.278346 1.489424 3.778429 3.712309 1.423480 1.414401 0.000000 4.617852 4.320555 2.382209 2.395108 3.747113 1.487160 3.719144 1.424123 2.830872 2.380063 0.000000 4.338784 4.652552 4.123723 4.815055 3.780193 3.765092 1.390333 2.911472 1.434507 2.429499 2.449940 0.000000 4.987579 4.998252 2.716206 3.599746 4.258586 2.443537 2.431804 2.494491 2.457916 2.769274 1.407997 1.413713 0.000000 3.803833 3.005310 4.310100 2.751599 2.905007 3.060020 5.817274 1.517089 3.908622 2.572670 2.603268 4.427010 3.903338 0.000000 3.027374 3.837720 6.469641 6.604534 2.936397 5.826701 2.870331 3.925978 1.514003 2.588154 4.344254 2.537955 3.834599 5.155501 0.000000 6.058279 6.066070 2.320597 3.840477 5.351553 2.586329 2.694093 3.461316 3.460379 3.862157 2.153803 2.189889 1.093635 4.755732 4.725079 0.000000 4.564986 4.061794 3.958987 2.366979 3.842300 2.822573 6.289215 2.171215 4.619498 3.389157 2.816544 4.925306 4.176191 1.101215 5.942762 4.867061 0.000000 3.157342 2.505767 5.326666 3.829879 2.460941 4.109618 6.279623 2.177739 4.107042 2.703676 3.482105 4.913466 4.649880 1.100673 5.122987 5.590877 1.789416 0.000000 4.513362 3.148216 4.581513 2.672513 3.447358 3.292525 6.331324 2.171651 4.488351 3.194270 3.066449 4.962069 4.375043 1.103491 5.708107 5.159933 1.765600 1.782268 0.000000 4.002559 4.416549 6.830851 7.062098 3.745103 6.257866 2.772565 4.569142 2.164583 3.327027 4.820363 2.800626 4.138028 5.855028 1.107885 4.904145 6.686882 5.920921 6.261396 0.000000 2.398515 3.276835 7.164009 6.990139 2.496591 6.374269 3.959076 4.170666 2.194027 2.748422 4.895829 3.477156 4.647851 5.156174 1.098151 5.621559 6.028579 4.909047 5.675577 1.782605 0.000000 3.403578 4.703215 6.814620 7.189153 3.647284 6.308693 2.904630 4.556260 2.168902 3.288753 4.856504 2.879103 4.208063 5.796632 1.108084 4.992407 6.460477 5.729449 6.481990 1.791104 1.769390 0.000000 5.292239 5.964311 5.946992 6.895696 5.059177 5.798211 1.014829 4.916579 2.673633 4.069675 4.550793 2.106717 3.359482 6.409052 2.511694 3.706237 6.964519 6.735142 6.942605 2.248508 3.591441 2.365999 0.000000 6.263187 6.684892 4.774074 6.162386 5.826966 4.950487 1.016101 4.886819 3.374322 4.523289 4.039723 2.096050 2.639183 6.388397 3.885622 2.467523 6.748350 6.964336 6.866675 3.719301 4.974697 3.861560 1.741674 0.000000 C8H9N3O4 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 0 202.10329999999993 AuxInfo=1/0/N:15,14,13,9,8,12,11,10,7,6,5,3,4,1,2/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:24O1O1O1O1NNNC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s1s2;s3s4;;;;s5s8s9;s6s8;s7s9;s11s12;s8;s9;s13;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8152308 0.5032962 0.3266050 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= 5886 NPrTT= 30723 LenC2= 5424 LenP2D= 18633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.32D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -773.764655306594 -773.889219290547 -0.124563983953 -771.998194164886 1.891025125661 -772.039576985588 -0.041382820703 -772.651339988477 -0.611763002888 -774.254656943691 -1.603316955214 -774.215921987982 0.038734955709 -774.143793870081 0.072128117902 -774.299498609364 -0.155704739283 -774.305975100242 -0.006476490878 -774.306426410276 -0.000451310035 -774.307081445655 -0.000655035379 -774.307121121404 -0.000039675749 -774.307127536264 -0.000006414860 -774.307077563783 0.000049972481 -774.307073930343 0.000003633441 -774.307077747546 -0.000003817203 -774.307078229967 -0.000000482421 -774.307078279122 -0.000000049156 -774.307078298882 -0.000000019759 -774.307078301230 -0.000000002348 -774.307078301283 -0.000000000053 -774.307078301360 -0.000000000077 -774.307078301365 -0.000000000005 -774.307078301 24 7.709557707601e+02 -3.811242476988e+03 1.265918135161e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 402653184 MDV= 301777317 LenX= 301777317 LenY= 301748652 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190899. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.29D-15 1.33D-09 XBig12= 6.18D+02 1.36D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.29D-15 1.33D-09 XBig12= 5.75D+02 7.03D+00. 72 vectors produced by pass 2 Test12= 8.29D-15 1.33D-09 XBig12= 9.17D-01 1.36D-01. 72 vectors produced by pass 3 Test12= 8.29D-15 1.33D-09 XBig12= 9.51D-04 3.22D-03. 58 vectors produced by pass 4 Test12= 8.29D-15 1.33D-09 XBig12= 1.82D-07 5.79D-05. 13 vectors produced by pass 5 Test12= 8.29D-15 1.33D-09 XBig12= 1.92D-11 3.84D-07. 3 vectors produced by pass 6 Test12= 8.29D-15 1.33D-09 XBig12= 3.30D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 362 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.047 -5.020 161.133 -1.955 5.827 70.663 361.976 -0.637 386.509 -20.140 54.050 169.671 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1097.600S 2018-04-24T11:09:57.000+02:00 -18.81989 -18.81935 -18.80582 -18.80421 -14.22533 -14.21671 -14.04278 -9.99190 -9.98923 -9.98723 -9.96529 -9.96427 -9.94227 -9.92762 -9.90641 -1.12720 -1.11463 -0.97128 -0.95833 -0.88313 -0.83124 -0.77739 -0.74017 -0.69738 -0.68897 -0.63483 -0.61861 -0.56923 -0.54683 -0.52663 -0.50996 -0.48788 -0.47709 -0.46682 -0.46198 -0.45577 -0.44691 -0.43656 -0.42449 -0.41648 -0.38973 -0.38670 -0.36802 -0.35885 -0.35810 -0.35126 -0.30793 -0.28531 -0.27845 -0.27242 -0.27021 -0.26002 -0.24671 -0.23897 -0.21060 -0.14803 -0.14196 -0.06558 -0.05039 0.02417 0.03353 0.05782 0.06160 0.07463 0.09247 0.09976 0.11620 0.12477 0.13085 0.14343 0.15085 0.15251 0.15842 0.16463 0.17078 0.18672 0.19657 0.20991 0.22063 0.22624 0.23849 0.24824 0.25631 0.27077 0.27900 0.28176 0.29988 0.31822 0.32110 0.33094 0.33786 0.34283 0.34966 0.35521 0.37124 0.38667 0.39338 0.40848 0.40914 0.44467 0.44551 0.46084 0.47221 0.50870 0.51802 0.53111 0.54116 0.54709 0.55289 0.56360 0.58808 0.59943 0.60356 0.62234 0.65155 0.65358 0.67746 0.68728 0.70812 0.73204 0.73979 0.74791 0.76454 0.80364 0.80945 0.81793 0.83241 0.86552 0.88953 0.90373 0.92103 0.93281 0.97028 0.97959 1.03522 1.04483 1.06897 1.09134 1.09888 1.11400 1.14734 1.16882 1.19180 1.25154 1.30707 1.31607 1.35398 1.37737 1.41143 1.55913 1.62178 1.68407 1.73676 22.24643 22.53851 22.55831 22.59451 22.61633 22.66491 22.67227 22.77793 31.30232 31.34425 31.46308 41.44673 41.45921 41.51334 41.54652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N C C C C C C C C H H H H H H H H H -0.181270 -0.168915 -0.206061 -0.191207 -0.028681 0.003647 -0.706615 0.195107 0.147351 0.174181 0.316307 0.478583 -0.689801 -0.755657 -0.819814 0.280241 0.244827 0.228655 0.270450 0.230386 0.269232 0.246310 0.337016 0.325729 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N N N C C C C C C C C -0.181270 -0.168915 -0.206061 -0.191207 -0.028681 0.003647 -0.043870 0.195107 0.147351 0.174181 0.316307 0.478583 -0.409560 -0.011725 -0.073886 0.00000 -1.02799632e+00 2.36520150e+00 -7.66580446e-02 1.70046676e+02 -5.01965986e+00 1.61133415e+02 -1.95538440e+00 5.82749800e+00 7.06630306e+01 -3.2059 -0.0005 -0.0004 0.0006 8.6670 9.2986 39.1359 54.3236 82.6777 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.1169 54.3045 82.6749 94.9143 141.2039 163.7767 173.9008 186.0187 227.7445 234.5970 310.0208 331.6913 338.6999 347.5818 377.1083 393.9438 399.9613 432.0536 447.6972 478.0340 516.5896 595.3404 619.9055 643.3619 691.3260 710.0773 721.7050 734.0674 744.8642 836.7686 890.9280 903.6653 1008.2141 1036.1001 1038.4877 1045.6495 1050.9103 1066.6330 1203.4632 1209.3677 1219.9654 1246.4764 1315.7853 1357.3588 1370.3039 1378.9766 1407.5481 1412.6342 1424.2091 1459.1906 1473.2889 1480.0278 1486.7892 1500.7766 1565.1288 1629.0262 1652.9181 2969.2598 3011.6006 3037.1299 3094.5101 3119.2283 3130.9806 3168.9099 3571.7713 3709.6874 10.4236 9.0058 4.6739 3.6760 1.7809 2.5535 1.2948 3.2646 4.4730 4.1935 7.1059 3.2768 4.7165 2.9751 2.3776 2.0848 2.1712 5.4445 1.2469 5.7538 5.3357 6.6900 4.6179 4.8294 5.7473 7.5531 7.5016 12.7792 4.3776 5.6731 3.3057 1.6538 2.3299 1.5093 1.5260 1.5677 2.4037 1.7361 6.9166 2.4173 3.6257 9.9801 4.9290 5.5855 7.9131 5.1602 1.3145 1.2250 3.1641 1.0966 1.0631 1.1264 1.3062 4.4070 7.2185 3.7505 1.3550 1.0418 1.0377 1.0976 1.0963 1.1006 1.0937 1.0916 1.0457 1.1035 0.0094 0.0156 0.0188 0.0195 0.0209 0.0404 0.0231 0.0666 0.1367 0.1360 0.4024 0.2124 0.3188 0.2118 0.1992 0.1906 0.2046 0.5988 0.1472 0.7747 0.8389 1.3970 1.0455 1.1777 1.6184 2.2438 2.3021 4.0572 1.4310 2.3404 1.5460 0.7957 1.3954 0.9546 0.9696 1.0099 1.5641 1.1638 5.9022 2.0831 3.1793 9.1359 5.0279 6.0632 8.7545 5.7813 1.5344 1.4403 3.7813 1.3757 1.3596 1.4537 1.7012 5.8482 10.4184 5.8640 2.1812 5.4117 5.5454 5.9653 6.1855 6.3093 6.3167 6.4588 7.8599 8.9475 0.5253 2.6167 1.6214 0.5367 3.2967 3.0550 1.9307 3.5902 0.6605 1.1811 2.2959 0.9067 1.8181 3.8416 4.6474 31.8674 65.2240 2.0822 188.9013 0.9972 0.0417 3.1680 3.4945 4.6223 7.8951 23.7654 5.6148 16.0807 0.8012 18.3459 2.2309 33.8522 5.6193 1.8733 1.2437 14.0192 3.8521 10.4331 204.0332 145.2384 7.3401 65.3164 62.6088 38.5546 163.8303 50.8208 2.9263 27.7871 41.0976 14.4783 24.5136 16.6283 3.4359 147.3224 14.7408 20.0237 249.4881 16.5465 6.2977 12.5547 6.3169 12.7559 3.8961 5.5120 90.8424 29.8406 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.10 0.16 -0.05 0.13 -0.19 0.21 -0.04 -0.15 0.44 -0.01 0.13 -0.50 0.01 -0.01 0.05 -0.02 -0.01 -0.02 0.00 0.01 -0.04 0.00 0.01 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.02 0.00 0.01 0.01 0.04 0.02 0.02 0.01 0.02 -0.07 0.00 0.01 0.03 0.25 0.06 -0.22 0.14 0.05 0.33 -0.28 -0.05 -0.05 0.06 0.06 -0.05 0.01 0.02 -0.16 -0.04 -0.03 -0.06 0.00 0.01 -0.03 0.00 0.01 -0.03 0.28 -0.21 0.29 -0.25 0.23 -0.13 -0.04 -0.06 0.33 0.02 0.04 -0.04 0.01 0.01 0.05 -0.01 0.00 0.09 -0.01 0.00 -0.21 0.00 0.00 -0.06 0.00 0.00 -0.04 0.01 0.01 -0.03 0.00 0.01 -0.02 0.00 0.00 -0.11 0.00 0.01 -0.06 -0.01 0.00 -0.14 -0.01 -0.03 0.04 0.00 0.01 -0.05 -0.04 -0.06 -0.13 -0.03 -0.02 -0.21 0.02 0.06 -0.16 -0.14 -0.22 -0.08 -0.01 -0.05 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