Gaussian 09 GINC-KIMIK2023 CBGUSER 000277882 EM64L-G09RevD.01 26-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 258.16809999999987 0 1 AuxInfo=1/0/N:20,18,19,14,15,10,11,12,13,16,7,9,8,17,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:31O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s3;;s6;;s7;s7;s8s10;s8s11;s9;s9;s5s7;s1s4s9;s14;s15;s18s19;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19974.inp" -scrdir="/scratch/" chk=000277882.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277882 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 R32 1 2 3 4 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 18 18 19 19 20 17 6 6 5 17 31 16 8 10 11 16 12 13 14 15 17 12 21 13 22 23 24 18 25 19 26 27 20 28 20 29 30 1.202 1.2215 1.2205 1.3592 1.4412 1.0288 1.3077 1.4767 1.4097 1.4073 1.4766 1.4043 1.404 1.4005 1.4006 1.4989 1.3921 1.0897 1.3928 1.0961 1.0956 1.0961 1.3979 1.0912 1.3975 1.0903 1.0992 1.3989 1.0899 1.3994 1.0897 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 17 4 2 2 3 10 10 11 6 6 12 14 14 15 7 7 12 7 7 13 8 8 10 8 8 11 9 9 18 9 9 19 5 5 7 1 1 4 14 14 20 15 15 20 18 18 19 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 17 31 31 16 3 8 8 11 16 16 12 13 13 15 17 17 12 21 21 13 22 22 10 23 23 11 24 24 18 25 25 19 26 26 7 27 27 4 9 9 20 28 28 20 29 29 19 30 30 118.4708 122.0309 119.4911 119.9472 124.6161 117.6112 117.7727 119.7747 118.3192 121.9062 119.3702 119.5526 121.0772 120.7235 119.0277 120.2064 120.2609 120.2975 119.4416 120.3076 119.725 119.9674 119.2968 119.7037 120.9994 119.2828 119.821 120.8962 119.4493 120.2418 120.3067 119.4681 120.3398 120.1874 118.4545 126.1161 115.4294 123.3747 126.1281 110.4954 120.0834 119.8539 120.0616 120.0704 119.9069 120.0219 120.2032 119.905 119.8912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 17 31 5 5 31 31 4 4 2 2 3 3 11 11 16 16 10 10 16 16 10 10 11 11 6 6 13 13 6 6 12 12 15 15 17 17 14 14 17 17 14 14 15 15 7 7 21 21 7 7 22 22 9 9 25 25 9 9 26 26 14 14 28 28 15 15 29 29 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 5 5 17 17 17 17 16 16 8 8 8 8 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 16 16 1 9 1 9 7 27 12 13 12 13 12 21 12 21 13 22 13 22 5 27 5 27 10 23 10 23 11 24 11 24 18 25 18 25 19 26 19 26 1 4 1 4 8 23 8 23 8 24 8 24 20 28 20 28 20 29 20 29 19 30 19 30 18 30 18 30 179.0841 0.0711 -1.2821 179.1798 177.7567 -1.7815 179.8233 -0.1823 0.0264 -179.9749 -179.9741 0.0246 -0.007 179.9958 -179.9844 0.0184 0.0075 179.9984 179.9841 -0.025 -179.282 0.723 0.7411 -179.2539 179.9986 -0.0006 -0.0001 -179.9993 -179.9981 0.0002 0.0006 179.9989 0.5406 -178.9186 178.1777 -1.2816 -0.357 178.8525 -177.9662 1.2433 -69.9597 109.5628 107.6899 -72.7876 0.0033 -179.9975 -179.9995 -0.0003 -0.0043 179.9975 -179.9952 0.0065 -0.3359 -179.9557 179.123 -0.4968 -0.0317 179.6656 -179.2424 0.4549 -0.0473 -179.7664 179.5716 -0.1474 0.2328 179.9519 -179.4641 0.2549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 7915 LenP2D= 25659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.41D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00395 0.00677 0.01051 0.01092 0.01407 0.01622 0.01717 0.01748 0.01811 0.01975 0.02047 0.02061 0.02073 0.02091 0.02095 0.02099 0.02102 0.02103 0.02105 0.02110 0.02126 0.02129 0.02132 0.02195 0.02289 0.03483 0.04566 0.09569 0.14420 0.15155 0.15844 0.15992 0.15999 0.16000 0.16001 0.16002 0.16010 0.16048 0.16075 0.19613 0.20507 0.22001 0.22021 0.22056 0.22136 0.23225 0.23631 0.23766 0.24830 0.24961 0.25000 0.25015 0.25460 0.26984 0.27637 0.29502 0.33781 0.34087 0.34114 0.34154 0.34330 0.34685 0.34767 0.34802 0.34828 0.34848 0.34898 0.35004 0.38549 0.40769 0.41700 0.41809 0.42077 0.43029 0.44427 0.44615 0.45599 0.45751 0.46006 0.46340 0.46566 0.48060 0.54006 0.64448 0.72695 0.94917 1.02420 RFO step: Lambda=-2.30182484D-07. 1 2 3 0.00205084 0.00000215 0.00000000 0.00000066 0.00000019 0.00000019 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 R30 R31 R32 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 D68 2.37567 2.44417 2.44250 2.59204 2.68257 1.94934 2.49189 2.79615 2.69125 2.69713 2.76986 2.66901 2.67671 2.68196 2.68577 2.84238 2.65638 2.07190 2.65012 2.06726 2.06535 2.06556 2.66338 2.06900 2.66816 2.07326 2.09591 2.67488 2.06951 2.67213 2.06977 2.07008 2.09911 2.10826 2.07335 2.06093 2.16336 2.06000 2.05983 2.08168 2.08295 2.11855 2.07573 2.07924 2.12822 2.08211 2.04451 2.15605 2.10864 2.08865 2.08590 2.10220 2.06890 2.11208 2.06971 2.08371 2.12977 2.07592 2.08149 2.12578 2.10065 2.06488 2.11763 2.09846 2.11058 2.07287 2.09865 2.14116 2.04337 2.13887 2.15138 1.99265 2.09652 2.09185 2.09481 2.09643 2.09184 2.09482 2.09193 2.09667 2.09452 3.08528 0.01993 -0.09559 3.07111 2.97127 -0.14521 3.13499 -0.00499 -0.00004 3.14125 3.14153 -0.00036 -0.00026 3.14096 -3.14064 0.00057 0.00030 -3.13984 3.14066 0.00052 -3.13253 0.00753 0.01030 -3.13283 -3.14141 0.00018 0.00049 -3.14110 3.14146 -0.00062 -0.00045 3.14066 0.02367 -3.11061 3.13189 -0.00240 -0.01930 3.06719 -3.12526 -0.03877 -0.39573 2.72055 2.71095 -0.45596 -0.00013 3.14146 -3.14135 0.00024 0.00004 -3.14105 3.14015 -0.00094 -0.00967 3.13509 3.12438 -0.01404 0.00096 3.12816 -3.08672 0.04048 -0.00889 -3.13789 3.12952 0.00052 0.01323 -3.14094 -3.11395 0.01507 0.00008 0.00005 0.00004 -0.00002 -0.00010 0.00000 0.00004 0.00015 -0.00002 0.00003 -0.00001 -0.00004 -0.00003 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-0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00029 0.00008 0.00003 -0.00018 -0.00026 -0.00025 0.00003 0.00003 0.00041 0.00047 0.00013 0.00019 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00018 -0.00015 0.00004 0.00006 0.00011 0.00002 0.00010 0.00001 0.00002 0.00011 0.00000 0.00009 0.00001 -0.00007 0.00010 0.00001 0.00005 0.00000 -0.00002 -0.00011 -0.00023 0.00000 0.00005 0.00078 -0.00006 0.00007 -0.00003 -0.00014 -0.00013 -0.00011 0.00000 -0.00003 0.00012 0.00001 0.00009 0.00001 -0.00005 -0.00005 -0.00004 0.00000 0.00008 0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00007 0.00013 -0.00020 0.00001 0.00000 -0.00001 0.00007 0.00005 -0.00012 -0.00021 -0.00017 0.00038 -0.00003 -0.00025 0.00031 -0.00001 -0.00007 0.00008 -0.00001 -0.00011 0.00011 -0.00021 0.00011 0.00010 -0.00023 0.00016 0.00007 0.00007 -0.00001 -0.00006 -0.00002 0.00039 -0.00037 0.00007 -0.00017 0.00010 0.00023 -0.00040 0.00017 0.00004 -0.00003 -0.00001 0.00004 -0.00016 0.00013 -0.00008 -0.00005 0.00013 0.00026 -0.00051 -0.00022 -0.00030 0.00053 0.00045 0.00214 -0.00094 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00010 -0.00024 -0.00005 0.00004 -0.00021 0.00020 -0.00005 -0.00141 0.00150 -0.00157 0.00134 -0.00011 -0.00009 -0.00010 -0.00008 0.00007 0.00013 0.00006 0.00012 -0.00076 -0.00027 0.00007 0.00056 0.00068 0.00063 -0.00019 -0.00024 0.00020 0.00028 0.00106 0.00114 0.00011 0.00008 -0.00007 -0.00010 -0.00003 -0.00009 0.00023 0.00017 0.00044 0.00036 -0.00006 -0.00014 -0.00030 -0.00002 -0.00027 0.00001 -0.00005 -0.00032 0.00003 -0.00024 -0.00002 0.00024 -0.00030 -0.00003 0.00004 -0.00002 -0.00004 -0.00009 -0.00022 -0.00001 0.00005 0.00087 -0.00006 0.00008 -0.00005 -0.00017 -0.00017 -0.00009 0.00001 0.00006 0.00012 0.00001 0.00010 0.00001 -0.00005 -0.00005 -0.00006 0.00000 0.00009 0.00003 0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00008 0.00011 -0.00014 0.00007 -0.00003 -0.00004 0.00007 0.00007 -0.00015 -0.00025 -0.00020 0.00045 -0.00007 -0.00022 0.00031 -0.00001 -0.00007 0.00007 0.00000 -0.00011 0.00011 -0.00025 0.00014 0.00011 -0.00027 0.00019 0.00008 0.00008 -0.00002 -0.00006 0.00002 0.00043 -0.00044 0.00009 -0.00020 0.00011 0.00017 -0.00038 0.00022 0.00005 -0.00004 -0.00001 0.00003 -0.00016 0.00013 -0.00009 -0.00003 0.00012 0.00027 -0.00035 0.00008 -0.00006 0.00068 0.00054 0.00236 -0.00078 0.00001 -0.00001 0.00000 -0.00002 -0.00007 0.00010 -0.00020 -0.00003 0.00002 -0.00021 0.00016 -0.00007 -0.00139 0.00159 -0.00152 0.00145 -0.00013 -0.00010 -0.00011 -0.00008 0.00009 0.00013 0.00007 0.00011 -0.00046 -0.00019 0.00010 0.00037 0.00043 0.00038 -0.00016 -0.00021 0.00061 0.00076 0.00119 0.00134 0.00011 0.00008 -0.00006 -0.00009 -0.00002 -0.00007 0.00021 0.00017 0.00027 0.00021 -0.00002 -0.00007 -0.00019 0.00000 -0.00017 0.00002 -0.00003 -0.00021 0.00003 -0.00015 -0.00001 0.00017 -0.00020 -0.00002 2.37571 2.44415 2.44246 2.59195 2.68235 1.94934 2.49195 2.79702 2.69119 2.69721 2.76981 2.66884 2.67654 2.68186 2.68577 2.84245 2.65650 2.07191 2.65021 2.06727 2.06530 2.06551 2.66332 2.06900 2.66824 2.07330 2.09594 2.67489 2.06952 2.67211 2.06975 2.07007 2.09913 2.10818 2.07345 2.06079 2.16343 2.05997 2.05979 2.08176 2.08302 2.11841 2.07548 2.07904 2.12867 2.08204 2.04428 2.15636 2.10863 2.08858 2.08597 2.10220 2.06880 2.11219 2.06946 2.08385 2.12988 2.07565 2.08168 2.12585 2.10073 2.06486 2.11757 2.09848 2.11100 2.07242 2.09874 2.14096 2.04349 2.13904 2.15100 1.99286 2.09657 2.09181 2.09481 2.09646 2.09169 2.09495 2.09184 2.09665 2.09463 3.08555 0.01957 -0.09551 3.07105 2.97195 -0.14467 3.13735 -0.00577 -0.00003 3.14124 3.14154 -0.00038 -0.00033 3.14106 -3.14084 0.00054 0.00033 -3.14005 3.14082 0.00044 -3.13392 0.00911 0.00877 -3.13138 -3.14154 0.00009 0.00038 -3.14118 3.14155 -0.00049 -0.00038 3.14077 0.02321 -3.11080 3.13198 -0.00202 -0.01888 3.06757 -3.12542 -0.03898 -0.39512 2.72131 2.71214 -0.45462 -0.00002 3.14153 -3.14140 0.00015 0.00002 -3.14112 3.14036 -0.00078 -0.00941 3.13530 3.12437 -0.01411 0.00076 3.12815 -3.08689 0.04050 -0.00892 -3.13810 3.12955 0.00037 0.01322 -3.14077 -3.11414 0.01505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000025 0.008090 0.002050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.864700e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 18 18 19 19 20 17 6 6 5 17 31 16 8 10 11 16 12 13 14 15 17 12 21 13 22 23 24 18 25 19 26 27 20 28 20 29 30 1.2572 1.2934 1.2925 1.3717 1.4196 1.0315 1.3187 1.4797 1.4241 1.4273 1.4657 1.4124 1.4165 1.4192 1.4212 1.5041 1.4057 1.0964 1.4024 1.0939 1.0929 1.093 1.4094 1.0949 1.4119 1.0971 1.1091 1.4155 1.0951 1.414 1.0953 1.0954 -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 = 0.0001|-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 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 5 5 17 4 2 2 3 10 10 11 6 6 12 14 14 15 7 7 12 7 7 13 8 8 10 8 8 11 9 9 18 9 9 19 5 5 7 1 1 4 14 14 20 15 15 20 18 18 19 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 17 31 31 16 3 8 8 11 16 16 12 13 13 15 17 17 12 21 21 13 22 22 10 23 23 11 24 24 18 25 25 19 26 26 7 27 27 4 9 9 20 28 28 20 29 29 19 30 30 120.2704 120.7946 118.794 118.0825 123.9514 118.0293 118.0193 119.2717 119.344 121.3842 118.9303 119.1318 121.9379 119.2964 117.1415 123.5324 120.8162 119.6707 119.5131 120.4473 118.5395 121.0131 118.5855 119.3878 122.0267 118.9413 119.2606 121.798 120.3584 118.3087 121.3315 120.2329 120.9271 118.7665 120.2436 122.6796 117.0767 122.5482 123.265 114.1702 120.1217 119.854 120.0241 120.1169 119.8539 120.0241 119.8585 120.1306 120.007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 17 31 5 5 31 31 4 4 2 2 3 3 11 11 16 16 10 10 16 16 10 10 11 11 6 6 13 13 6 6 12 12 15 15 17 17 14 14 17 17 14 14 15 15 7 7 21 21 7 7 22 22 9 9 25 25 9 9 26 26 14 14 28 28 15 15 29 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 5 5 17 17 17 17 16 16 8 8 8 8 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 16 16 1 9 1 9 7 27 12 13 12 13 12 21 12 21 13 22 13 22 5 27 5 27 10 23 10 23 11 24 11 24 18 25 18 25 19 26 19 26 1 4 1 4 8 23 8 23 8 24 8 24 20 28 20 28 20 29 20 29 19 30 19 30 18 30 18 176.7736 1.1417 -5.4771 175.9617 170.2414 -8.3198 179.6214 -0.2857 -0.0023 179.9802 179.9967 -0.0208 -0.0148 179.9636 -179.9456 0.0328 0.0175 -179.8995 179.9468 0.0298 -179.4809 0.4313 0.5899 -179.4979 -179.9897 0.0104 0.0283 -179.9716 179.9923 -0.0356 -0.0258 179.9463 1.3561 -178.225 179.4439 -0.1373 -1.1059 175.7371 -179.0644 -2.2214 -22.6734 155.8761 155.3259 -26.1246 -0.0076 179.9923 -179.986 0.0139 0.0024 -179.969 179.9173 -0.0541 -0.5543 179.6276 179.0139 -0.8041 0.0548 179.2302 -176.8559 2.3196 -0.5096 -179.788 179.3082 0.0298 0.7581 -179.9627 -178.416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16809999999987 AuxInfo=1/0/N:20,18,19,14,15,10,11,12,13,16,7,9,8,17,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:31O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s3;;s6;;s7;s7;s8s10;s8s11;s9;s9;s5s7;s1s4s9;s14;s15;s18s19;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.573975 0.000000 8.776287 2.162351 0.000000 2.329725 8.600917 8.330344 0.000000 2.757071 7.295486 6.971167 1.359199 0.000000 8.595387 1.221521 1.220547 7.834747 6.492392 0.000000 4.972164 4.951535 4.955072 3.655780 2.393794 4.266434 0.000000 7.262087 2.311891 2.313034 6.375004 5.042099 1.476714 2.789721 0.000000 2.411682 10.981137 10.559239 2.415880 3.685980 10.161936 6.055358 8.722910 0.000000 6.335278 4.126092 4.725011 4.787331 3.657735 3.761630 1.409699 2.413185 7.201054 0.000000 4.851877 4.724227 4.132905 4.202210 2.843819 3.763419 1.407312 2.413292 6.440854 2.436828 0.000000 7.360188 2.735267 3.575370 6.047282 4.821401 2.487376 2.429646 1.404336 8.460181 1.392120 2.810164 0.000000 6.125990 3.576200 2.741569 5.594523 4.235712 2.489383 2.428727 1.403983 7.821674 2.810298 1.392800 2.445168 0.000000 3.156467 11.835627 11.389762 3.409988 4.626172 11.012565 6.948817 9.585788 1.400503 8.077840 7.310538 9.330529 8.673054 0.000000 3.406408 11.532082 11.217080 3.107243 4.373463 10.766542 6.630523 9.321456 1.400649 7.678635 7.123546 8.968066 8.496610 2.434663 0.000000 4.063708 6.391988 6.411583 2.309128 1.307696 5.742430 1.476550 4.265797 4.722947 2.478366 2.521361 3.763900 3.793011 5.633848 5.263939 0.000000 1.202001 9.646928 9.111895 1.441156 2.406643 8.772157 4.796630 7.358970 1.498943 6.051738 5.020508 7.226007 6.384829 2.499102 2.514204 3.611668 0.000000 4.464805 13.118194 12.745380 4.605924 5.896137 12.331390 8.199206 10.889180 2.416745 9.260808 8.645132 10.556234 10.019232 1.397910 2.803430 6.824108 3.783359 0.000000 4.643152 12.846874 12.592126 4.388141 5.701349 12.113590 7.933180 10.658766 2.416724 8.917355 8.488513 10.239599 9.867735 2.803670 1.397471 6.524357 3.793031 2.425945 0.000000 5.071117 13.584219 13.297525 5.001423 6.348095 12.835847 8.632981 11.375588 2.787728 9.637024 9.166099 10.968191 10.556032 2.423159 2.423057 7.208531 4.286169 1.398938 1.399442 0.000000 6.739302 4.785897 5.684182 4.892413 3.984039 4.634125 2.173663 3.400459 7.246723 1.089748 3.426776 2.148703 3.900045 8.103282 7.622806 2.684023 6.268031 9.185546 8.767931 9.484679 0.000000 3.978633 5.694576 4.806048 3.808097 2.532565 4.647373 2.170678 3.410051 5.826164 3.429274 1.096147 3.906288 2.160240 6.672364 6.584140 2.747820 4.346267 8.036880 7.963979 8.603374 4.332210 0.000000 8.396839 2.423164 3.903202 6.955587 5.791606 2.692443 3.429780 2.167341 9.370272 2.170132 3.905633 1.095622 3.432148 10.231411 9.824826 4.647428 8.196438 11.415494 11.055282 11.792087 2.492067 5.001778 0.000000 6.405328 3.909170 2.434473 6.247778 4.913503 2.698118 3.428249 2.168676 8.329256 3.906269 2.170053 3.433463 1.096096 9.148942 9.051349 4.688287 6.848174 10.522565 10.438067 11.104803 4.995998 2.503178 4.328230 0.000000 3.105915 11.603910 11.078255 3.594258 4.618788 10.752785 6.845342 9.364574 2.165951 8.000196 7.101988 9.188765 8.416201 1.091154 3.422521 5.639875 2.702685 2.164307 3.894745 3.413853 8.101355 6.432474 10.108331 8.836228 0.000000 3.544953 11.050270 10.763098 3.070489 4.160929 10.303216 6.262090 8.880467 2.166404 7.271144 6.758401 8.526288 8.092554 3.422345 1.090286 4.967272 2.728748 3.893646 2.161924 3.412268 7.228423 6.271050 9.367195 8.658045 4.322316 0.000000 4.771801 6.747765 7.081139 2.649995 2.147742 6.271669 2.186842 4.822623 4.918140 2.629068 3.468893 4.019499 4.615194 5.790118 5.308181 1.099197 4.082507 6.841467 6.441994 7.125703 2.364543 3.827480 4.710525 5.593238 5.893525 5.025933 0.000000 5.236729 13.842702 13.453517 5.475293 6.717234 13.055121 8.976033 11.627786 3.405624 10.024686 9.399886 11.305253 10.753813 2.158464 3.893343 7.628308 4.655854 1.089924 3.413388 2.161605 9.945025 8.782357 12.156451 11.234501 2.491106 4.983539 7.638386 0.000000 5.505598 13.383866 13.195382 5.148328 6.412203 12.688496 8.541574 11.242905 3.405748 9.456185 9.143486 10.776347 10.502715 3.893364 2.158469 7.148015 4.670152 3.412845 1.089722 2.161468 9.252082 8.664170 11.550794 11.094224 4.984408 2.489039 6.995019 4.312402 0.000000 6.142217 14.621225 14.373914 6.061913 7.414719 13.894137 9.673241 12.429502 3.878139 10.637312 10.241375 11.983206 11.632606 3.410321 3.410098 8.233883 5.376517 2.160338 2.160644 1.090411 10.432810 9.691373 12.780407 12.192028 4.313617 4.311644 8.087703 2.488555 2.488080 0.000000 3.226758 8.958800 8.914527 1.028791 2.095022 8.303730 4.039826 6.827499 2.524448 4.950289 4.848548 6.297346 6.218037 3.442048 2.959667 2.570925 2.143623 4.432825 4.072688 4.691224 4.825137 4.627522 7.101348 6.975305 3.780101 2.969511 2.461890 5.306469 4.766935 5.688222 0.000000 1.5515682 0.0923842 0.0895855 -14.06449 -10.02620 -9.96855 -9.96367 -9.94681 -9.93666 -9.93623 -9.93415 -9.93404 -9.92983 -9.92804 -9.92660 -9.92623 -9.92558 -9.92518 -1.16944 -1.01101 -0.99861 -0.95811 -0.82843 -0.81352 -0.79559 -0.74851 -0.71423 -0.70980 -0.70322 -0.66454 -0.61188 -0.58644 -0.57657 -0.57251 -0.55701 -0.53957 -0.51542 -0.49983 -0.49725 -0.49496 -0.45919 -0.44745 -0.44412 -0.44017 -0.41998 -0.41834 -0.41332 -0.40732 -0.40217 -0.39880 -0.38587 -0.36917 -0.36027 -0.35231 -0.34341 -0.33613 -0.32935 -0.32382 -0.28182 -0.27412 -0.25937 -0.25734 -0.25690 -0.25438 -0.25193 -0.23926 -0.23028 -0.22169 -0.12771 -0.08812 -0.06408 -0.06099 -0.05831 -0.03076 -0.00657 0.03432 0.06845 0.07685 0.07985 0.08483 0.09046 0.11013 0.11674 0.12217 0.12554 0.12706 0.13785 0.14099 0.14737 0.15282 0.16244 0.17954 0.18862 0.19192 0.19924 0.20132 0.22101 0.23600 0.23928 0.24480 0.24842 0.25616 0.25831 0.26967 0.27141 0.27969 0.28750 0.29274 0.30706 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7.828865 10.620708 2.456479 8.730496 8.530994 10.102749 9.925754 2.826798 1.411928 6.383474 3.859852 2.448684 0.000000 5.104324 13.793556 13.514285 5.128642 6.481173 13.004199 8.767162 11.538571 2.837062 9.767830 9.336300 11.120022 10.736784 2.447926 2.448790 7.340995 4.339551 1.415488 1.414028 0.000000 6.805512 4.834696 5.771731 4.887838 4.018539 4.655575 2.185445 3.418760 7.259709 1.096404 3.454070 2.167153 3.930845 8.545605 7.229691 2.704775 6.265937 9.617726 8.474621 9.588282 0.000000 4.128650 5.786357 4.855445 3.849626 2.541316 4.671982 2.173869 3.430761 5.943639 3.443434 1.093945 3.936054 2.178132 6.858968 6.681281 2.728717 4.458973 8.231036 8.085926 8.774063 4.346902 0.000000 8.523483 2.423837 3.969927 6.990532 5.848632 2.686432 3.462886 2.168941 9.439370 2.190883 3.934847 1.092936 3.452590 10.664669 9.568545 4.683382 8.256772 11.844003 10.871702 11.940234 2.525559 5.028674 0.000000 6.603779 3.976626 2.431181 6.321243 4.963361 2.692461 3.458577 2.171316 8.484405 3.927004 2.185599 3.451123 1.093047 9.384394 9.174841 4.704500 7.000862 10.765014 10.585316 11.312087 5.023398 2.541989 4.334374 0.000000 2.554001 12.187265 11.448848 3.992279 4.967714 11.197895 7.338479 9.826613 2.164880 8.614028 7.441511 9.782574 8.757886 1.094866 3.433833 6.170392 2.651203 2.188592 3.921305 3.448822 8.800816 6.625350 10.763271 9.089008 0.000000 4.029517 10.757830 10.736844 2.672401 3.898457 10.083367 5.848261 8.616693 2.196908 6.687545 6.650362 8.051400 8.016041 3.452692 1.097124 4.427448 2.833619 3.923061 2.165216 3.433587 6.435268 6.345112 8.803591 8.749879 4.347299 0.000000 4.745976 6.850310 7.183477 2.578088 2.132678 6.325357 2.204196 4.871226 4.862875 2.680561 3.497344 4.084045 4.659147 6.167803 4.837761 1.109105 3.994327 7.204670 6.109384 7.181710 2.419166 3.824787 4.790260 5.637598 6.509784 4.119997 0.000000 4.944282 14.411671 13.835898 5.831165 7.046465 13.494732 9.436592 12.077108 3.444833 10.600864 9.737700 11.871009 11.098777 2.173112 3.922383 8.118214 4.667666 1.095140 3.441454 2.180418 10.601752 8.999374 12.785271 11.508769 2.523946 5.018022 8.200984 0.000000 5.821576 13.188051 13.216789 4.990105 6.305773 12.548837 8.295333 11.078791 3.447692 9.069053 9.112862 10.454018 10.488161 3.921916 2.175497 6.852800 4.748907 3.441711 1.095278 2.179218 8.702669 8.762204 11.149218 11.208422 5.016289 2.485455 6.434916 4.347260 0.000000 6.175650 14.839830 14.598473 6.199869 7.559007 14.071488 9.819734 12.602285 3.932499 10.782605 10.420036 12.147622 11.821201 3.440469 3.440815 8.382126 5.434821 2.181808 2.179166 1.095437 10.553874 9.867947 12.942750 12.405033 4.357335 4.334158 8.164795 2.513336 2.509941 0.000000 3.248214 8.983058 8.956055 1.031548 2.096256 8.289202 3.999142 6.809682 2.580272 4.904082 4.850253 6.270408 6.223507 3.913935 2.574505 2.535798 2.118931 4.877702 3.890316 4.870161 4.757166 4.635536 7.073654 7.003498 4.420667 2.115665 2.338054 5.894406 4.404620 5.883080 0.000000 1.5577505 0.0906688 0.0861681 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= 206 206 207 207 207 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 7857 LenP2D= 25453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.88D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 205 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -928.277386429895 -927.638400676688 0.638985753206 -925.930257774068 1.708142902620 -928.503963475303 -2.573705701234 -928.690566399405 -0.186602924102 -928.702973781763 -0.012407382358 -928.711805794762 -0.008832012999 -928.716031557028 -0.004225762265 -928.716976887358 -0.000945330331 -928.717156148781 -0.000179261422 -928.717197412906 -0.000041264126 -928.717216912979 -0.000019500073 -928.717219172008 -0.000002259029 -928.717241581829 -0.000022409821 -928.717241212669 0.000000369161 -928.717241820315 -0.000000607647 -928.717241832997 -0.000000012682 -928.717241895484 -0.000000062487 -928.717241905329 -0.000000009845 -928.717241906109 -0.000000000780 -928.717241906096 0.000000000013 -928.717241906123 -0.000000000027 -928.717241906 22 9.255278744283e+02 -4.786007066604e+03 1.622361181829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93209886e+00 2.04189701e+00 -8.12176210e-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 31 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019568168 -0.067654073 0.022751513 0.059839030 0.070193149 -0.028033438 0.023110014 -0.087386192 0.034586486 -0.006493341 -0.007223058 0.004361437 0.001033401 -0.002159481 0.001210093 -0.067699525 0.014548905 -0.005531940 -0.017504633 0.008863773 -0.003635407 -0.008505358 0.003406388 -0.001336307 0.009041992 -0.005251797 0.000624743 -0.000764025 0.003331277 -0.001396575 -0.005141905 -0.012126806 0.004889276 0.013738794 0.007452643 -0.002976606 0.005240822 -0.011270449 0.004480570 0.000212610 -0.006974328 -0.005837639 0.004609064 0.005548531 0.004953748 0.016467738 -0.004841632 0.001817349 -0.011016763 0.070908861 -0.024982828 -0.005698697 -0.004709423 -0.008302255 -0.004989656 0.007472738 0.006762099 -0.011167114 0.004297753 -0.000622708 -0.001930515 0.003613563 -0.001441730 -0.000525949 0.002576358 -0.001026594 0.000034163 -0.001795524 0.000714293 0.000535263 0.001902426 -0.000772188 0.001526022 -0.002001317 -0.001256695 0.002320392 0.001204778 0.002824886 -0.006177546 0.004049186 -0.001457856 -0.002130327 -0.001220747 -0.002712115 -0.001568667 0.002491222 0.002497747 -0.003310140 0.001088374 -0.000299815 -0.002653310 0.001664904 -0.000851544 0.087386192 0.019974817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -928.741646167426 -928.741701237467 -0.000055070041 -928.741699398540 0.000001838926 -928.741701826888 -0.000002428347 -928.741701837462 -0.000000010575 -928.741701881060 -0.000000043598 -928.741701892729 -0.000000011669 -928.741701893571 -0.000000000842 -928.741701893600 -0.000000000030 -928.741701893596 0.000000000005 -928.741701893577 0.000000000019 -928.741701894 11 9.244393204151e+02 -4.754552697069e+03 1.607323088682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798095 -18.797808 -18.759273 -14.208867 -14.090042 -14.071580 -10.027697 -9.978993 -9.970667 -9.955736 -9.945286 -9.943579 -9.942472 -9.940546 -9.940438 -9.934440 -9.934136 -9.934121 -9.930879 -9.929959 -1.106594 -0.990092 -0.951190 -0.945319 -0.827718 -0.810782 -0.796713 -0.748726 -0.713309 -0.710830 -0.701975 -0.668229 -0.614048 -0.590334 -0.582969 -0.570026 -0.560731 -0.542088 -0.516756 -0.496456 -0.494309 -0.466626 -0.462573 -0.448917 -0.444720 -0.431018 -0.422146 -0.419345 -0.417008 -0.407818 -0.405950 -0.399310 -0.377226 -0.371992 -0.364548 -0.353869 -0.338028 -0.333570 -0.331993 -0.325450 -0.282239 -0.268308 -0.262631 -0.258842 -0.255094 -0.253553 -0.252129 -0.236288 -0.225866 -0.223726 -0.142738 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1.00286 0.94374 0.96179 0.17175 0.05329 0.31045 1.17440 0.81395 0.76404 0.41828 0.90743 0.92613 0.75935 -0.12597 -0.31514 0.19861 1.17441 0.81401 0.77019 0.35655 0.77947 0.94890 0.84133 -0.07384 -0.21108 0.21821 1.17436 0.81395 0.75409 0.46141 0.89615 0.90047 0.81059 -0.06529 -0.16426 0.15718 1.17438 0.81405 0.75102 0.56884 0.91796 0.93343 0.76245 0.06407 0.13027 0.24852 1.17438 0.81402 0.75328 0.58402 0.93884 0.92845 0.74399 0.09164 0.10343 0.21356 1.17438 0.81404 0.75534 0.56198 0.94634 0.92578 0.74300 0.11862 0.10732 0.21078 1.17439 0.81403 0.75524 0.56561 0.92276 0.95042 0.74036 0.06903 0.14316 0.21654 1.17441 0.81402 0.75641 0.56615 0.91336 0.92548 0.76465 0.03501 0.18350 0.21253 1.17439 0.81405 0.75143 0.55709 0.92872 0.89000 0.79189 0.13226 0.09659 0.21985 1.17434 0.81412 0.76484 0.51820 0.90637 0.90368 0.79826 0.05212 0.21192 0.23928 1.17453 0.81402 0.79251 0.23141 0.89636 0.84968 0.74308 0.10490 0.04375 0.17126 1.17442 0.81415 0.75726 0.52509 0.92879 0.90022 0.77546 0.06669 0.05512 0.21823 1.17442 0.81415 0.75639 0.52181 0.90844 0.91341 0.78262 -0.01809 0.15916 0.21816 1.17444 0.81416 0.75977 0.52628 0.93912 0.89084 0.76449 0.13770 0.02154 0.19343 0.51392 0.25120 0.50849 0.19703 0.50645 0.20603 0.50611 0.20493 0.50982 0.21537 0.51676 0.26082 0.51274 0.27258 0.51467 0.24736 0.51512 0.25061 0.51480 0.24753 0.49270 0.21336 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 31 O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.209906 -0.213818 -0.209132 -0.417716 0.075473 0.025180 0.478908 0.381857 0.261341 -0.364989 -0.345611 -0.357588 -0.351519 -0.345513 -0.356271 -0.383132 0.178499 -0.215427 -0.230469 -0.221762 0.234882 0.294484 0.287514 0.288955 0.274804 0.222424 0.214679 0.237977 0.234274 0.237667 0.293933 0.00000 -3.17059030e+00 2.27020666e+00 -2.38419162e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0588 5.7703 -0.6060 9.9302 -139.0674 -110.0058 -117.4527 -2.9482 0.2644 2.2947 -16.8921 12.1695 4.7226 -2.9482 0.2644 2.2947 -620.0562 23.1428 4.1507 -6.0303 49.9646 -22.6291 15.5104 -5.8560 -0.1766 -18.5310 -15608.7630 -861.9952 -175.3151 157.8828 -26.5623 18.9607 -9.4945 -61.5327 -17.9087 -2429.1412 -2417.4946 -179.5918 118.6031 -35.9231 10.1664 0 -928.7417019 3.425E-9 4.743E-5 -12.5588292,9.0477048,3.5111244,-2.1919312,0.1965943,1.7060726 C01 [X(C14H11N3O3)] -3.1705903 2.2702067 -0.2384192 @ -0.000032312 -0.000084857 0.000000473 0.000034322 0.000032660 -0.000003904 0.000014736 -0.000034907 0.000006339 -0.000052178 -0.000074820 -0.000046727 -0.000052739 -0.000028345 0.000010998 0.000097233 -0.000029695 -0.000003148 0.000013576 0.000042469 -0.000068413 -0.000269160 0.000059474 -0.000011229 -0.000023016 -0.000038653 0.000039295 -0.000038540 -0.000021211 -0.000011632 -0.000000406 -0.000023329 -0.000008648 0.000098495 -0.000003437 0.000011833 0.000073693 -0.000036431 0.000009386 0.000053824 0.000032848 -0.000010987 0.000032256 -0.000029072 -0.000018844 0.000050488 0.000032634 0.000121517 0.000083858 0.000172526 -0.000015228 -0.000003960 0.000009869 0.000005799 -0.000018432 0.000004171 0.000017976 -0.000016202 -0.000004253 -0.000000617 -0.000006994 -0.000002022 -0.000001924 -0.000012169 0.000006199 0.000006793 -0.000004777 -0.000007955 -0.000001677 -0.000004967 0.000006738 0.000000948 -0.000005935 0.000001053 0.000006358 -0.000018394 0.000031691 0.000004837 -0.000014912 -0.000006195 -0.000034771 -0.000003667 -0.000000841 0.000004572 0.000019022 -0.000000415 -0.000004160 -0.000002018 -0.000008683 -0.000009657 0.000009277 0.000002789 0.000004443 258.16809999999987 AuxInfo=1/0/N:20,18,19,14,15,10,11,12,13,16,7,9,8,17,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:31O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s3;;s6;;s7;s7;s8s10;s8s11;s9;s9;s5s7;s1s4s9;s14;s15;s18s19;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000277882 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H11N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16809999999987 0 1 AuxInfo=1/0/N:20,18,19,14,15,10,11,12,13,16,7,9,8,17,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:31O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s3;;s6;;s7;s7;s8s10;s8s11;s9;s9;s5s7;s1s4s9;s14;s15;s18s19;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20717.inp" -scrdir="/scratch/" chk=000277882-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277882 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000267 0.000048 0.023442 0.007035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.283421e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.0485770697 222 524 222 70 70 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 31 31 31 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 0 258.16809999999987 AuxInfo=1/0/N:20,18,19,14,15,10,11,12,13,16,7,9,8,17,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:31O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s3;;s6;;s7;s7;s8s10;s8s11;s9;s9;s5s7;s1s4s9;s14;s15;s18s19;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.788527 0.000000 8.975297 2.282712 0.000000 2.348582 8.692452 8.420157 0.000000 2.792192 7.397310 7.050016 1.371651 0.000000 8.756688 1.293400 1.292515 7.878131 6.535383 0.000000 5.064324 5.029794 5.029141 3.665605 2.415426 4.290759 0.000000 7.410885 2.379275 2.378411 6.413731 5.082780 1.479660 2.811099 0.000000 2.432530 11.127252 10.716750 2.454799 3.737022 10.267165 6.110824 8.819311 0.000000 6.431611 4.177246 4.800783 4.801115 3.696447 3.773831 1.424147 2.422948 7.248700 0.000000 4.991700 4.806730 4.179780 4.245925 2.874323 3.778309 1.427262 2.428070 6.547346 2.460283 0.000000 7.492437 2.772300 3.650224 6.082319 4.874338 2.491207 2.460748 1.412379 8.536606 1.405696 2.842379 0.000000 6.288364 3.656683 2.778071 5.647123 4.275788 2.497272 2.456079 1.416455 7.942057 2.834450 1.402381 2.473411 0.000000 2.884796 12.255649 11.693441 3.704882 4.883948 11.336138 7.285126 9.916371 1.419231 8.481250 7.576530 9.730891 8.944805 0.000000 3.693906 11.448306 11.279526 2.926650 4.271096 10.702356 6.450128 9.231957 1.421246 7.407073 7.121588 8.761798 8.516198 2.451159 0.000000 4.104381 6.460549 6.470084 2.307199 1.318653 5.756294 1.465746 4.276659 4.758369 2.494497 2.522779 3.790649 3.803969 5.992817 5.017932 0.000000 1.257153 9.792524 9.264960 1.419557 2.420661 8.874010 4.835707 7.449568 1.504125 6.085395 5.117755 7.294019 6.499550 2.494848 2.577621 3.610802 0.000000 4.282631 13.535138 13.054326 4.878804 6.147076 12.654915 8.526616 11.217491 2.454083 9.654867 8.911501 10.950190 10.293049 1.409402 2.827253 7.171758 3.803363 0.000000 4.865236 12.812396 12.687820 4.320828 5.675439 12.093813 7.828865 10.620708 2.456478 8.730496 8.530994 10.102749 9.925755 2.826798 1.411928 6.383474 3.859852 2.448684 0.000000 5.104324 13.793555 13.514285 5.128642 6.481173 13.004199 8.767161 11.538571 2.837061 9.767830 9.336299 11.120022 10.736784 2.447926 2.448790 7.340995 4.339551 1.415487 1.414029 0.000000 6.805513 4.834696 5.771731 4.887838 4.018539 4.655575 2.185445 3.418761 7.259709 1.096405 3.454071 2.167154 3.930846 8.545605 7.229691 2.704776 6.265937 9.617726 8.474621 9.588282 0.000000 4.128651 5.786357 4.855444 3.849627 2.541317 4.671982 2.173868 3.430761 5.943640 3.443434 1.093944 3.936054 2.178131 6.858968 6.681281 2.728717 4.458974 8.231036 8.085926 8.774063 4.346903 0.000000 8.523484 2.423837 3.969926 6.990532 5.848631 2.686431 3.462886 2.168941 9.439370 2.190883 3.934847 1.092936 3.452590 10.664669 9.568544 4.683382 8.256771 11.844003 10.871702 11.940234 2.525559 5.028674 0.000000 6.603779 3.976626 2.431182 6.321243 4.963360 2.692462 3.458577 2.171316 8.484405 3.927004 2.185598 3.451123 1.093046 9.384393 9.174840 4.704499 7.000862 10.765013 10.585315 11.312086 5.023398 2.541988 4.334374 0.000000 2.554001 12.187265 11.448848 3.992280 4.967715 11.197896 7.338479 9.826614 2.164881 8.614029 7.441511 9.782575 8.757886 1.094866 3.433833 6.170392 2.651204 2.188592 3.921306 3.448822 8.800817 6.625351 10.763271 9.089008 0.000000 4.029518 10.757831 10.736844 2.672401 3.898458 10.083368 5.848262 8.616694 2.196908 6.687545 6.650362 8.051401 8.016042 3.452692 1.097124 4.427449 2.833620 3.923061 2.165216 3.433587 6.435268 6.345113 8.803592 8.749879 4.347300 0.000000 4.745977 6.850311 7.183477 2.578088 2.132678 6.325358 2.204196 4.871226 4.862875 2.680561 3.497344 4.084045 4.659148 6.167802 4.837760 1.109106 3.994327 7.204670 6.109383 7.181710 2.419166 3.824788 4.790260 5.637598 6.509785 4.119997 0.000000 4.944282 14.411671 13.835898 5.831165 7.046465 13.494732 9.436592 12.077108 3.444832 10.600864 9.737700 11.871009 11.098777 2.173112 3.922383 8.118214 4.667666 1.095139 3.441454 2.180417 10.601752 8.999374 12.785270 11.508768 2.523946 5.018021 8.200984 0.000000 5.821576 13.188051 13.216789 4.990105 6.305773 12.548837 8.295333 11.078792 3.447691 9.069053 9.112862 10.454018 10.488161 3.921916 2.175498 6.852800 4.748907 3.441710 1.095277 2.179218 8.702669 8.762205 11.149218 11.208421 5.016289 2.485455 6.434916 4.347260 0.000000 6.175650 14.839830 14.598473 6.199869 7.559007 14.071488 9.819733 12.602285 3.932498 10.782604 10.420035 12.147622 11.821201 3.440469 3.440815 8.382126 5.434821 2.181807 2.179166 1.095437 10.553873 9.867947 12.942750 12.405033 4.357335 4.334157 8.164795 2.513336 2.509940 0.000000 3.248215 8.983057 8.956054 1.031547 2.096256 8.289202 3.999142 6.809682 2.580272 4.904082 4.850252 6.270408 6.223507 3.913935 2.574505 2.535798 2.118930 4.877702 3.890316 4.870160 4.757166 4.635536 7.073654 7.003498 4.420667 2.115666 2.338054 5.894406 4.404620 5.883080 0.000000 C14H11N3O3 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 0 258.16809999999987 AuxInfo=1/0/N:20,18,19,14,15,10,11,12,13,16,7,9,8,17,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1/rA:31O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s3;;s6;;s7;s7;s8s10;s8s11;s9;s9;s5s7;s1s4s9;s14;s15;s18s19;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5577505 0.0906688 0.0861681 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= 10153 NPrTT= 53103 LenC2= 7857 LenP2D= 25453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.88D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 205 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -928.282315177120 -928.303454061449 -0.021138884329 -925.651096681130 2.652357380319 -928.464579536598 -2.813482855468 -928.661394245594 -0.196814708996 -928.700658548646 -0.039264303052 -928.715266148865 -0.014607600219 -928.739046971339 -0.023780822474 -928.741234900394 -0.002187929055 -928.741476420456 -0.000241520062 -928.741528526835 -0.000052106379 -928.741573203270 -0.000044676434 -928.741613826305 -0.000040623036 -928.741625718571 -0.000011892265 -928.741627725628 -0.000002007057 -928.741706989080 -0.000079263452 -928.741707073407 -0.000000084327 -928.741706998745 0.000000074662 -928.741707139091 -0.000000140346 -928.741707262587 -0.000000123496 -928.741707266146 -0.000000003559 -928.741707266520 -0.000000000374 -928.741707266572 -0.000000000052 -928.741707266603 -0.000000000031 -928.741707267 24 9.244392771760e+02 -4.754552562000e+03 1.607323000487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921992. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.11D-14 1.04D-09 XBig12= 1.74D+03 3.03D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.11D-14 1.04D-09 XBig12= 5.95D+02 5.77D+00. 93 vectors produced by pass 2 Test12= 1.11D-14 1.04D-09 XBig12= 1.96D+00 1.42D-01. 93 vectors produced by pass 3 Test12= 1.11D-14 1.04D-09 XBig12= 1.52D-03 4.60D-03. 82 vectors produced by pass 4 Test12= 1.11D-14 1.04D-09 XBig12= 3.02D-07 5.08D-05. 22 vectors produced by pass 5 Test12= 1.11D-14 1.04D-09 XBig12= 5.68D-11 1.45D-06. 2 vectors produced by pass 6 Test12= 1.11D-14 1.04D-09 XBig12= 1.41D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 478 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 456.372 3.233 183.794 -4.196 -0.911 75.978 824.283 35.443 484.404 -7.435 8.879 121.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1831.600S 2018-03-26T00:46:33.000+02:00 -18.79810 -18.79781 -18.75927 -14.20887 -14.09004 -14.07158 -10.02770 -9.97899 -9.97067 -9.95574 -9.94529 -9.94358 -9.94247 -9.94055 -9.94044 -9.93444 -9.93414 -9.93412 -9.93088 -9.92996 -1.10659 -0.99009 -0.95119 -0.94532 -0.82772 -0.81078 -0.79671 -0.74873 -0.71331 -0.71083 -0.70198 -0.66823 -0.61405 -0.59033 -0.58297 -0.57003 -0.56073 -0.54209 -0.51676 -0.49646 -0.49431 -0.46663 -0.46257 -0.44892 -0.44472 -0.43102 -0.42215 -0.41935 -0.41701 -0.40782 -0.40595 -0.39931 -0.37723 -0.37199 -0.36455 -0.35387 -0.33803 -0.33357 -0.33199 -0.32545 -0.28224 -0.26831 -0.26263 -0.25884 -0.25509 -0.25355 -0.25213 -0.23629 -0.22587 -0.22373 -0.14274 -0.10514 -0.08057 -0.06786 -0.06447 -0.02041 -0.00672 0.02455 0.05515 0.06823 0.08008 0.08054 0.08489 0.09888 0.10243 0.11053 0.12210 0.13314 0.13800 0.13959 0.14439 0.14943 0.15770 0.16368 0.17857 0.18392 0.19000 0.19067 0.21133 0.21778 0.23270 0.23934 0.24216 0.24648 0.24986 0.26366 0.26905 0.27232 0.28030 0.28409 0.30468 0.30750 0.31485 0.31615 0.32155 0.32571 0.33471 0.34017 0.34656 0.34905 0.35189 0.35557 0.36166 0.36610 0.37080 0.37636 0.38044 0.38369 0.39268 0.39682 0.40178 0.40362 0.40941 0.41339 0.42298 0.42672 0.44756 0.45260 0.46365 0.47002 0.48538 0.50157 0.51174 0.52097 0.52932 0.54531 0.54647 0.55565 0.57636 0.58855 0.59641 0.59750 0.60483 0.61343 0.63295 0.63891 0.64485 0.65884 0.67710 0.67976 0.68944 0.70376 0.72148 0.73518 0.74833 0.78361 0.80411 0.81636 0.84273 0.85131 0.85976 0.88633 0.88928 0.90046 0.90751 0.92736 0.93996 0.95084 0.96597 0.98088 1.01905 1.02488 1.04982 1.05700 1.07026 1.10049 1.11733 1.14996 1.15043 1.18884 1.23468 1.24053 1.28631 1.30106 1.35705 1.37350 1.43765 1.46149 1.51653 1.54337 1.66962 1.74226 22.24219 22.25412 22.47019 22.48720 22.52841 22.54323 22.55748 22.56212 22.62583 22.63109 22.65138 22.69720 22.74451 22.74783 31.34429 31.39853 31.51450 41.45021 41.53457 41.55503 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 31 O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.209904 -0.213816 -0.209129 -0.417699 0.075466 0.025182 0.478904 0.381808 0.261341 -0.364959 -0.345622 -0.357594 -0.351462 -0.345527 -0.356263 -0.383122 0.178462 -0.215413 -0.230497 -0.221745 0.234875 0.294483 0.287513 0.288940 0.274813 0.222433 0.214684 0.237972 0.234282 0.237659 0.293932 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N N C C C C C C C C C C C C C C -0.209904 -0.213816 -0.209129 -0.123766 0.075466 0.025182 0.478904 0.381808 0.261341 -0.130083 -0.051139 -0.070080 -0.062522 -0.070713 -0.133830 -0.168437 0.178462 0.022558 0.003785 0.015914 0.00000 3.18270135e+00 -2.24387032e+00 -3.13569293e-01 4.56371933e+02 3.23261484e+00 1.83794004e+02 -4.19608062e+00 -9.11382509e-01 7.59780008e+01 -6.7515 -3.3435 -0.0009 -0.0006 -0.0004 4.6603 21.7175 31.5804 35.0379 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 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|A|A|A 21.6386 31.5265 35.0253 53.4098 70.7270 93.1748 107.9752 163.0686 182.3254 199.4875 224.5564 261.5537 277.6466 343.2639 350.1037 399.1537 403.8345 412.8931 421.3120 471.2826 506.6353 510.2465 537.8951 613.0197 624.5337 644.0674 663.6551 667.7120 672.6986 685.0682 703.2639 743.6005 773.1280 792.2828 828.7813 845.7122 856.3882 876.8535 895.8579 934.8579 936.6940 985.5689 989.2476 989.3720 1001.3363 1007.9184 1014.3092 1015.9293 1037.3832 1087.6080 1092.5941 1109.4788 1130.3893 1175.8753 1176.3282 1191.7646 1216.6382 1232.1306 1243.8358 1297.5282 1317.9510 1337.1208 1361.3190 1385.3637 1404.6868 1421.4766 1434.8375 1474.2819 1481.1318 1500.7805 1562.3140 1582.9031 1591.8371 1609.9315 1611.5509 1627.9977 2975.0263 3117.6414 3134.1891 3136.0164 3148.4125 3160.6868 3165.5876 3172.5620 3184.4146 3187.5769 3381.3680 6.9388 5.1740 7.0167 6.8513 6.2033 6.6725 6.4024 5.7804 9.4589 4.9119 5.0684 4.4792 5.3806 6.9057 6.0648 4.8035 3.3945 2.9378 5.1303 5.6072 4.1204 4.3462 6.1646 6.1488 7.1605 1.2903 5.8296 4.6073 6.7378 5.4538 1.5406 4.3757 8.0849 2.3533 6.1522 1.3286 1.2512 1.4255 5.2797 1.5646 1.4534 1.5781 1.5305 3.0369 2.9980 1.3450 1.3460 4.0067 2.4652 1.6860 3.2388 1.4636 3.2121 1.1842 1.2177 1.1201 4.2569 2.7434 2.2638 1.3549 1.3349 1.7988 5.7159 9.1212 6.0389 4.3033 2.2289 2.0439 2.3802 2.0701 6.3579 6.1028 6.5162 5.9556 6.3306 8.0129 1.0872 1.0881 1.0905 1.0870 1.0917 1.0957 1.0898 1.1010 1.0945 1.0966 1.0751 0.0019 0.0030 0.0051 0.0115 0.0183 0.0341 0.0440 0.0906 0.1853 0.1152 0.1506 0.1805 0.2444 0.4794 0.4380 0.4509 0.3262 0.2951 0.5365 0.7338 0.6231 0.6667 1.0509 1.3614 1.6455 0.3154 1.5128 1.2102 1.7964 1.5081 0.4489 1.4255 2.8473 0.8703 2.4898 0.5599 0.5407 0.6458 2.4965 0.8056 0.7513 0.9032 0.8824 1.7515 1.7711 0.8051 0.8159 2.4365 1.5631 1.1751 2.2780 1.0615 2.4183 0.9647 0.9928 0.9373 3.7125 2.4539 2.0636 1.3439 1.3662 1.8948 6.2411 10.3141 7.0205 5.1231 2.7036 2.6174 3.0764 2.7472 9.1433 9.0092 9.7285 9.0948 9.6869 12.5126 5.6695 6.2310 6.3116 6.2984 6.3759 6.4494 6.4345 6.5292 6.5390 6.5645 7.2423 0.0359 0.1977 0.8133 5.3508 0.2125 1.1711 3.0093 2.2988 3.2306 1.8262 17.6806 13.4715 6.6700 0.2998 3.1080 3.2618 0.6668 0.0939 4.3050 2.9119 6.0829 1.1189 1.7982 2.4093 0.5789 59.0612 18.2389 29.6368 31.9566 13.7682 94.7759 0.1437 38.1617 23.2115 0.1194 9.8654 2.3601 26.0578 44.8884 47.5447 17.8741 4.7526 0.2705 1.6412 0.7262 2.1763 0.0076 29.2283 0.2642 84.7884 47.1376 86.4206 396.8239 98.0972 77.7259 56.9602 790.2821 141.1906 84.9261 1.4124 2.7181 4.1725 104.8846 0.4107 15.7190 41.0038 4.9498 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