Gaussian 09 GINC-KIMIK2075 CBGUSER 000081952 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.10879999999986 0 1 AuxInfo=1/0/N:18,14,16,17,15,12,13,11,7,10,8,9,5,6,1,3,2,4/E:(3,4)(6,7)(11,12)(13,14)(15,16,17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:26O1O1O1O1O1O1NNNNC3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s8s11;s9s11;s7;s10;s12s15;s13s15;s14;s7;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22511.inp" -scrdir="/scratch/" chk=000081952.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 000081952 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 7 8 9 10 11 11 12 13 14 14 14 15 15 16 17 18 18 18 8 9 8 9 10 10 11 14 19 12 13 15 12 13 16 17 18 20 21 16 17 22 23 24 25 26 1.2175 1.2147 1.2218 1.2315 1.218 1.2181 1.3457 1.4909 1.0516 1.4673 1.4609 1.4695 1.4502 1.46 1.3933 1.3954 1.5216 1.1245 1.1144 1.4048 1.4019 1.1081 1.1087 1.0986 1.0991 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 1 1 3 2 2 4 5 5 6 7 7 12 8 8 11 9 9 11 7 7 7 18 18 20 10 10 16 12 12 15 13 13 15 14 14 14 24 24 25 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 16 16 16 17 17 17 18 18 18 18 18 18 14 19 19 3 12 12 4 13 13 6 15 15 12 13 13 11 16 16 11 17 17 18 20 21 20 21 21 16 17 17 15 22 22 15 23 23 24 25 26 25 26 26 127.5791 118.5605 113.8195 124.8004 117.3775 117.8052 123.8746 118.0469 118.0782 125.6626 117.1708 117.1662 125.3081 119.19 115.3037 123.2485 115.6335 120.9881 122.577 116.6072 120.8134 109.2149 109.4797 110.0198 110.4464 110.3595 107.2996 119.8983 119.9795 120.0707 120.3665 120.2306 119.3832 120.4432 120.063 119.4938 112.7465 112.769 110.2355 107.6389 106.6858 106.3845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 19 19 11 11 11 19 19 19 1 1 3 3 2 2 4 4 5 5 6 6 7 7 13 13 7 7 12 12 8 8 11 11 9 9 11 11 7 7 7 20 20 20 21 21 21 10 10 17 17 10 10 16 16 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 12 13 12 13 18 20 21 18 20 21 11 16 11 16 11 17 11 17 16 17 16 17 8 16 8 16 9 17 9 17 15 22 15 22 15 23 15 23 24 25 26 24 25 26 24 25 26 12 22 12 22 13 23 13 23 1.4885 -173.1435 -176.0317 9.3364 162.444 -76.5129 41.1709 -19.9368 101.1063 -141.2099 -153.786 30.327 27.6386 -148.2484 -172.3948 8.1701 7.7888 -171.6463 -0.9843 -178.3769 179.2018 1.8092 25.4712 -158.8548 -159.712 15.962 -18.0067 161.4052 166.8375 -13.7507 168.472 -9.9026 -7.5158 174.1096 -177.4672 2.4839 3.0872 -176.9618 -60.3483 61.8137 -179.4506 179.1989 -58.6391 60.0966 60.7184 -177.1196 -58.3839 178.5192 -3.0925 -4.0906 174.2977 -176.3391 3.7096 6.2729 -173.6785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6882 LenP2D= 22954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.52D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00399 0.00499 0.00544 0.00772 0.00952 0.01142 0.01473 0.01626 0.01670 0.01847 0.02010 0.02052 0.02104 0.02126 0.03601 0.04348 0.05077 0.05436 0.05491 0.05769 0.08968 0.09197 0.09866 0.09965 0.12611 0.15421 0.15914 0.15977 0.15995 0.16007 0.16044 0.21418 0.21972 0.22696 0.23290 0.23631 0.24692 0.24898 0.24947 0.24992 0.25031 0.25048 0.25192 0.25569 0.29399 0.30670 0.31123 0.32200 0.32756 0.32949 0.33455 0.33562 0.33736 0.33779 0.33866 0.36014 0.36118 0.36449 0.39785 0.43238 0.43853 0.45328 0.47390 0.53002 0.60992 0.66135 0.88937 0.92989 0.95801 0.96206 0.96809 0.98670 RFO step: Lambda=-8.22212361D-07. 1 2 3 0.00242804 0.00000297 0.00000000 0.00000274 0.00000160 0.00000160 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 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 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 2.43887 2.42786 2.44900 2.48011 2.44134 2.43972 2.56642 2.78985 1.96465 2.79287 2.78023 2.78749 2.74534 2.76532 2.64174 2.65243 2.90582 2.09029 2.09160 2.66251 2.65079 2.06712 2.06626 2.08641 2.08862 2.08467 2.25722 1.96912 2.05154 2.17002 2.06275 2.04763 2.13138 2.07860 2.07320 2.17545 2.05222 2.05550 2.17968 2.10899 1.99239 2.12612 2.00691 2.14504 2.12884 2.01807 2.13583 1.91204 1.91788 1.90619 1.93779 1.92747 1.86178 2.08397 2.08627 2.11237 2.08253 2.09955 2.10010 2.08695 2.09138 2.10474 1.94943 1.94319 1.90968 1.89421 1.88762 1.87748 0.18099 -2.88638 -3.07544 0.14038 2.69623 -1.45358 0.58306 -0.32597 1.80741 -2.43914 -2.57077 0.67640 0.64761 -2.38841 -3.12756 0.04527 0.01752 -3.09283 -0.02750 -3.13299 3.11872 0.01324 0.34733 -2.90826 -2.86410 0.16349 -0.15198 2.95626 3.05633 -0.11861 2.93737 -0.15626 -0.09738 3.09219 3.11946 -0.00552 0.00924 -3.11574 -1.06993 1.05077 3.12376 3.09181 -1.07067 1.00232 1.03032 -3.13217 -1.05918 -3.13084 -0.03723 -0.02591 3.06770 -3.10980 0.01505 0.06850 -3.08984 -0.00001 -0.00001 -0.00017 0.00000 -0.00002 -0.00004 0.00007 0.00003 0.00000 0.00017 0.00008 0.00009 0.00007 0.00008 0.00007 0.00006 0.00002 -0.00002 -0.00002 0.00000 -0.00003 -0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00006 0.00000 -0.00006 0.00004 -0.00008 0.00003 0.00005 -0.00006 0.00002 -0.00001 -0.00002 0.00005 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00011 0.00009 0.00017 0.00015 0.00005 0.00003 0.00005 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00005 0.00004 0.00008 0.00004 0.00008 0.00006 0.00006 -0.00006 -0.00006 0.00000 -0.00004 0.00002 -0.00002 0.00009 0.00005 0.00007 0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00006 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00002 0.00008 0.00002 0.00003 0.00004 -0.00009 -0.00005 0.00009 -0.00018 -0.00016 -0.00017 -0.00003 0.00005 0.00002 0.00000 0.00004 0.00000 -0.00006 0.00005 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00006 0.00013 0.00002 -0.00012 0.00016 -0.00002 -0.00001 0.00007 -0.00003 -0.00004 0.00002 0.00002 -0.00018 0.00006 0.00012 -0.00015 0.00024 -0.00013 0.00002 -0.00001 -0.00004 -0.00003 -0.00008 0.00012 0.00002 -0.00002 -0.00002 0.00004 0.00003 -0.00007 0.00013 -0.00010 -0.00004 0.00005 -0.00001 -0.00005 0.00003 0.00003 -0.00005 0.00000 -0.00002 0.00001 0.00063 0.00073 0.00147 0.00157 0.00190 0.00186 0.00186 0.00102 0.00098 0.00099 0.00079 0.00126 0.00059 0.00107 0.00207 0.00328 0.00157 0.00277 0.00019 -0.00005 0.00009 -0.00016 0.00032 -0.00016 0.00022 -0.00026 0.00145 0.00016 0.00155 0.00027 -0.00044 -0.00015 0.00004 0.00032 -0.00128 -0.00094 -0.00008 0.00027 -0.00007 -0.00003 -0.00003 0.00003 0.00008 0.00007 0.00005 0.00009 0.00008 -0.00004 -0.00033 0.00021 -0.00008 0.00007 -0.00028 -0.00019 -0.00053 -0.00016 -0.00014 -0.00041 -0.00003 -0.00014 -0.00021 0.00021 0.00016 -0.00014 0.00079 0.00041 0.00052 -0.00003 0.00012 0.00006 0.00008 -0.00003 -0.00003 0.00006 -0.00009 -0.00004 -0.00011 -0.00010 -0.00005 0.00001 0.00002 0.00011 -0.00008 0.00004 0.00023 -0.00034 0.00008 -0.00007 -0.00008 0.00015 0.00013 -0.00010 -0.00003 0.00022 0.00002 -0.00021 0.00021 -0.00063 0.00037 0.00016 -0.00024 0.00010 -0.00001 -0.00008 0.00013 -0.00011 0.00002 0.00006 -0.00007 -0.00012 0.00018 -0.00025 0.00027 0.00001 -0.00006 -0.00003 0.00009 -0.00008 -0.00002 0.00013 -0.00003 0.00006 -0.00006 0.00149 0.00080 0.00223 0.00154 -0.00056 -0.00075 -0.00065 -0.00133 -0.00152 -0.00142 -0.00100 -0.00045 -0.00070 -0.00014 -0.00219 -0.00275 -0.00180 -0.00236 0.00048 0.00068 -0.00075 -0.00056 -0.00095 -0.00161 -0.00029 -0.00095 0.00096 0.00155 0.00032 0.00091 -0.00003 -0.00055 0.00054 0.00002 0.00013 0.00031 -0.00043 -0.00025 -0.00027 -0.00038 -0.00038 -0.00009 -0.00020 -0.00020 -0.00011 -0.00022 -0.00022 0.00017 0.00071 -0.00003 0.00050 -0.00024 -0.00042 -0.00003 -0.00021 -0.00013 -0.00012 -0.00033 -0.00001 -0.00012 -0.00017 0.00012 0.00011 -0.00005 0.00061 0.00024 0.00035 -0.00006 0.00017 0.00008 0.00008 0.00001 -0.00004 0.00000 -0.00004 -0.00007 -0.00010 -0.00007 -0.00003 0.00001 0.00001 0.00004 0.00004 0.00006 0.00011 -0.00018 0.00006 -0.00009 -0.00003 0.00011 0.00009 -0.00008 -0.00001 0.00004 0.00008 -0.00009 0.00005 -0.00039 0.00023 0.00018 -0.00025 0.00005 -0.00004 -0.00016 0.00024 -0.00008 0.00000 0.00005 -0.00003 -0.00008 0.00011 -0.00013 0.00017 -0.00004 -0.00002 -0.00004 0.00005 -0.00005 0.00000 0.00008 -0.00002 0.00004 -0.00005 0.00211 0.00153 0.00370 0.00312 0.00134 0.00110 0.00121 -0.00031 -0.00054 -0.00043 -0.00021 0.00081 -0.00010 0.00092 -0.00011 0.00053 -0.00023 0.00041 0.00067 0.00063 -0.00066 -0.00071 -0.00063 -0.00177 -0.00007 -0.00122 0.00240 0.00171 0.00187 0.00118 -0.00047 -0.00071 0.00058 0.00034 -0.00115 -0.00063 -0.00050 0.00001 -0.00034 -0.00041 -0.00041 -0.00006 -0.00013 -0.00013 -0.00007 -0.00013 -0.00014 0.00013 0.00038 0.00017 0.00042 -0.00017 -0.00070 -0.00022 -0.00074 2.43873 2.42774 2.44867 2.48010 2.44122 2.43955 2.56654 2.78996 1.96460 2.79348 2.78048 2.78784 2.74528 2.76549 2.64182 2.65251 2.90583 2.09026 2.09160 2.66247 2.65072 2.06702 2.06619 2.08638 2.08863 2.08467 2.25726 1.96916 2.05160 2.17012 2.06257 2.04768 2.13129 2.07857 2.07332 2.17554 2.05214 2.05549 2.17972 2.10907 1.99230 2.12617 2.00652 2.14528 2.12902 2.01782 2.13589 1.91200 1.91772 1.90643 1.93770 1.92747 1.86183 2.08394 2.08618 2.11248 2.08240 2.09973 2.10006 2.08693 2.09134 2.10478 1.94938 1.94320 1.90976 1.89419 1.88767 1.87743 0.18310 -2.88485 -3.07173 0.14350 2.69757 -1.45247 0.58427 -0.32628 1.80686 -2.43958 -2.57098 0.67721 0.64751 -2.38748 -3.12767 0.04580 0.01729 -3.09242 -0.02683 -3.13236 3.11806 0.01252 0.34671 -2.91004 -2.86417 0.16227 -0.14957 2.95797 3.05821 -0.11743 2.93690 -0.15696 -0.09679 3.09253 3.11831 -0.00615 0.00874 -3.11572 -1.07027 1.05036 3.12334 3.09175 -1.07080 1.00218 1.03025 -3.13230 -1.05932 -3.13071 -0.03685 -0.02573 3.06812 -3.10998 0.01435 0.06828 -3.09058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000048 0.009201 0.002428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.533581e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 7 7 7 8 9 10 11 11 12 13 14 14 14 15 15 16 17 18 18 18 8 9 8 9 10 10 11 14 19 12 13 15 12 13 16 17 18 20 21 16 17 22 23 24 25 26 1.2906 1.2848 1.296 1.3124 1.2919 1.291 1.3581 1.4763 1.0396 1.4779 1.4712 1.4751 1.4528 1.4633 1.3979 1.4036 1.5377 1.1061 1.1068 1.4089 1.4027 1.0939 1.0934 1.1041 1.1052 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 11 11 14 1 1 3 2 2 4 5 5 6 7 7 12 8 8 11 9 9 11 7 7 7 18 18 20 10 10 16 12 12 15 13 13 15 14 14 14 24 24 25 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 16 16 16 17 17 17 18 18 18 18 18 18 14 19 19 3 12 12 4 13 13 6 15 15 12 13 13 11 16 16 11 17 17 18 20 21 20 21 21 16 17 17 15 22 22 15 23 23 24 25 26 25 26 26 129.3292 112.8224 117.5446 124.3327 118.1867 117.3203 122.119 119.0949 118.7858 124.6443 117.5835 117.7716 124.8862 120.8363 114.1557 121.8175 114.9874 122.9019 121.9736 115.6268 122.3743 109.552 109.8862 109.2164 111.027 110.4359 106.6723 119.4027 119.5344 121.0299 119.3202 120.2956 120.3266 119.5733 119.8273 120.5925 111.6942 111.3368 109.4166 108.5304 108.1529 107.5719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 14 14 19 19 11 11 11 19 19 19 1 1 3 3 2 2 4 4 5 5 6 6 7 7 13 13 7 7 12 12 8 8 11 11 9 9 11 11 7 7 7 20 20 20 21 21 21 10 10 17 17 10 10 16 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 12 13 12 13 18 20 21 18 20 21 11 16 11 16 11 17 11 17 16 17 16 17 8 16 8 16 9 17 9 17 15 22 15 22 15 23 15 23 24 25 26 24 25 26 24 25 26 12 22 12 22 13 23 13 10.3697 -165.3775 -176.2095 8.0433 154.4828 -83.2837 33.4068 -18.6766 103.5569 -139.7525 -147.2941 38.7547 37.1056 -136.8456 -179.1961 2.594 1.0037 -177.2063 -1.5756 -179.5069 178.6896 0.7583 19.9008 -166.6313 -164.1008 9.3671 -8.7077 169.3813 175.1149 -6.7961 168.2987 -8.9528 -5.5792 177.1693 178.7317 -0.3165 0.5296 -178.5186 -61.3027 60.2044 178.978 177.1478 -61.3451 57.4285 59.0329 -179.46 -60.6863 -179.3837 -2.1331 -1.4843 175.7663 -178.1786 0.8622 3.9247 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.10879999999986 AuxInfo=1/0/N:18,14,16,17,15,12,13,11,7,10,8,9,5,6,1,3,2,4/E:(3,4)(6,7)(11,12)(13,14)(15,16,17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:26O1O1O1O1O1O1NNNNC3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s8s11;s9s11;s7;s10;s12s15;s13s15;s14;s7;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.029508 0.000000 2.161683 6.277707 0.000000 6.399817 2.158693 5.213524 0.000000 4.802272 6.139361 6.067504 7.022596 0.000000 6.192739 4.749511 6.908111 6.167927 2.167340 0.000000 4.154121 4.136946 2.991946 2.601870 6.281148 6.262175 0.000000 1.217496 6.052456 1.221760 5.286689 4.970130 5.969904 3.078025 0.000000 6.095138 1.214733 5.219867 1.231546 5.984506 4.982778 2.927786 5.062253 0.000000 5.024170 4.972137 5.908275 6.013965 1.218050 1.218078 5.624951 4.901257 4.914677 0.000000 3.599646 3.635942 2.887648 2.834698 4.993692 4.997497 1.345708 2.566953 2.561807 4.321219 0.000000 2.297453 4.735583 2.306116 4.259571 4.121435 4.724030 2.483895 1.467310 3.820204 3.768914 1.450165 0.000000 4.755721 2.297525 4.211223 2.311836 4.724226 4.122145 2.420562 3.817518 1.460900 3.769363 1.460037 2.458580 0.000000 3.923717 5.620139 2.653480 3.931786 7.105452 7.427556 1.490928 3.007193 4.407342 6.644569 2.545775 3.093269 3.848981 0.000000 4.109328 4.065700 4.641980 4.732552 2.297322 2.297290 4.169615 3.722829 3.733551 1.469474 2.854803 2.427701 2.427998 5.224247 0.000000 2.705336 4.910980 3.467563 5.017659 2.729315 3.567534 3.708657 2.421382 4.271323 2.488149 2.474825 1.393284 2.816045 4.435261 1.404824 0.000000 4.946023 2.667923 4.921641 3.539076 3.565406 2.729526 3.674346 4.256210 2.430538 2.486696 2.483188 2.812984 1.395434 4.995012 1.401948 2.431602 0.000000 5.357844 6.183154 4.095836 4.218613 8.416823 8.557102 2.455856 4.514590 5.000202 7.878436 3.746091 4.529532 4.806870 1.521564 6.465815 5.821203 6.050874 0.000000 5.200636 3.713634 3.918293 1.815411 6.964092 6.646886 1.051635 4.103408 2.524870 6.174809 2.066406 3.413584 2.590519 2.143648 4.743944 4.529385 3.960685 2.496009 0.000000 3.805821 6.095759 2.062360 4.429605 7.427632 7.878106 2.146048 2.847892 4.902841 7.036393 2.991947 3.312202 4.333546 1.124497 5.615127 4.700439 5.461120 2.185190 2.772965 0.000000 3.282189 6.160728 2.631155 4.699546 6.693690 7.263623 2.145344 2.647562 4.980398 6.383686 2.793851 2.902671 4.165715 1.114444 5.059279 4.119356 5.093210 2.176474 2.978141 1.803274 0.000000 2.398414 5.982025 3.766563 6.112506 2.419811 3.905888 4.620823 2.618886 5.376598 2.699326 3.479700 2.173427 3.923397 5.115015 2.174624 1.108102 3.429771 6.542748 5.516975 5.284185 4.631174 0.000000 6.025755 2.339241 5.991616 3.846963 3.906430 2.423473 4.571475 5.355869 2.628528 2.700621 3.489853 3.919877 2.174023 5.964294 2.173713 3.431148 1.108661 6.904933 4.671905 6.455954 6.120130 4.334418 0.000000 5.796219 6.071145 4.836733 4.197026 8.404628 8.418578 2.745255 5.025840 4.948750 7.820683 3.946603 4.813048 4.823754 2.194282 6.470960 5.971408 6.000720 1.098642 2.646827 3.121444 2.555509 6.728305 6.776968 0.000000 6.099664 6.030934 4.553594 3.922444 9.001438 8.962170 2.757422 5.131673 4.895370 8.367072 4.099413 5.073189 4.985570 2.194942 6.920708 6.388116 6.328700 1.099141 2.437112 2.549584 3.112021 7.191667 7.097035 1.773965 0.000000 5.610093 7.274376 4.415014 5.309348 9.117668 9.439119 3.418382 4.917825 6.084156 8.684299 4.639808 5.207397 5.809801 2.164849 7.294720 6.508872 7.008801 1.101108 3.576349 2.521960 2.504403 7.106386 7.909425 1.764690 1.761630 0.000000 0.5132737 0.3403376 0.2168058 -18.81274 -14.25621 -14.24910 -14.24032 -14.08419 -10.04015 -10.00821 -10.00697 -9.99501 -9.97891 -9.97786 -9.97363 -9.92235 -1.20596 -1.20045 -1.19166 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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 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 -18.82932 -18.82743 -18.82228 -18.81934 -18.81285 -18.81274 -14.25621 -14.24910 -14.24032 -14.08419 -10.04015 -10.00821 -10.00697 -9.99501 -9.97891 -9.97786 -9.97363 -9.92235 -1.20596 -1.20045 -1.19166 -1.03542 -1.02937 -1.02238 -0.93263 -0.86081 -0.80816 -0.79216 -0.73811 -0.70139 -0.68121 -0.66427 -0.61807 -0.57571 -0.55212 -0.54299 -0.53646 -0.53337 -0.52195 -0.52015 -0.51766 -0.50611 -0.50093 -0.47989 -0.46959 -0.46082 -0.45684 -0.43371 -0.43125 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13260 0.85892 0.98252 0.91044 1.15742 1.00645 1.18692 0.34460 0.20978 0.37105 1.13260 0.85891 0.98419 0.90929 1.17772 1.11998 1.05165 0.30167 0.27289 0.34340 1.13259 0.85892 0.97996 0.91929 0.98943 1.36524 0.99969 0.23961 0.43109 0.26869 1.13255 0.85900 0.97401 0.91897 0.92352 1.36596 1.07500 0.15877 0.44070 0.38132 1.13260 0.85892 0.98278 0.90482 1.28991 0.98106 1.07972 0.38527 0.19849 0.35982 1.13260 0.85892 0.98282 0.90500 1.24439 1.05599 1.05018 0.35854 0.24278 0.34244 1.15918 0.83105 0.82656 0.75307 0.96495 1.02257 1.10915 0.06626 0.19960 0.42384 1.15947 0.83058 0.89784 0.55767 0.99230 1.00612 0.99424 0.20283 0.13386 0.20679 1.15947 0.83055 0.89903 0.55411 0.97332 1.02158 0.99628 0.06681 0.15967 0.29080 1.15947 0.83053 0.90062 0.54845 1.02594 0.97260 0.99419 0.19827 0.06062 0.28038 1.17437 0.81395 0.76845 0.31869 0.87067 0.92262 0.78316 -0.04278 0.00116 0.16101 1.17424 0.81398 0.75605 0.35223 0.91239 0.82191 0.88275 -0.09217 -0.11626 0.18258 1.17423 0.81394 0.75288 0.38710 0.92355 0.79166 0.90156 -0.13662 -0.08167 0.23040 1.17432 0.81428 0.73376 0.64056 0.82100 0.84144 0.96617 0.04581 0.09893 0.19411 1.17426 0.81398 0.75930 0.35639 0.79952 0.94279 0.87546 -0.03226 -0.35865 0.20551 1.17438 0.81391 0.75574 0.62916 0.91428 0.97023 0.72915 0.20287 0.18270 0.18128 1.17437 0.81394 0.75535 0.62440 0.92282 0.96774 0.72642 0.21474 0.18110 0.17918 1.17418 0.81433 0.72183 0.70928 0.88268 0.92616 0.92616 0.14783 0.22893 0.20202 0.46028 0.16375 0.49706 0.21555 0.51092 0.25906 0.49078 0.17954 0.49004 0.17756 0.51075 0.25560 0.51084 0.25804 0.50793 0.24749 5.4505 -0.0373 -0.7546 5.5027 -107.4435 -126.9974 -104.7567 -1.7479 -8.2448 3.2474 5.6224 -13.9315 8.3092 -1.7479 -8.2448 3.2474 129.1216 -49.1928 -57.8886 -13.4985 -12.8250 0.9948 -13.2226 0.8396 -32.2858 6.9764 -3591.8042 -2473.9356 -384.5512 -30.1834 -323.4713 4.8649 159.5229 -229.3094 149.7354 -969.9288 -652.5866 -416.9991 56.9721 -103.6190 30.4297 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 0 248.10879999999986 AuxInfo=1/0/N:18,14,16,17,15,12,13,11,7,10,8,9,5,6,1,3,2,4/E:(3,4)(6,7)(11,12)(13,14)(15,16,17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:26O1O1O1O1O1O1NNNNC3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s8s11;s9s11;s7;s10;s12s15;s13s15;s14;s7;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.194331 0.000000 2.287301 6.467599 0.000000 6.490345 2.272896 5.326425 0.000000 4.903503 6.243783 6.069003 7.179746 0.000000 6.364276 4.748946 6.960776 6.291184 2.287387 0.000000 4.156067 4.226091 3.008303 2.615765 6.402214 6.396815 0.000000 1.290592 6.176758 1.295953 5.342275 4.995100 6.045676 3.039666 0.000000 6.168481 1.284768 5.315376 1.312418 6.059169 5.007683 2.945391 5.093716 0.000000 5.122499 4.993488 5.894463 6.105506 1.291903 1.291042 5.697729 4.905383 4.916952 0.000000 3.650119 3.718866 2.939453 2.879615 5.080073 5.088164 1.358091 2.561008 2.566319 4.354100 0.000000 2.377348 4.822358 2.371050 4.316582 4.163902 4.791947 2.492362 1.477923 3.828768 3.769466 1.452774 0.000000 4.817277 2.377690 4.260811 2.397196 4.793185 4.172005 2.454216 3.820809 1.471237 3.773106 1.463346 2.447826 0.000000 3.921407 5.675479 2.775378 3.900374 7.230556 7.565344 1.476325 3.013625 4.396191 6.721925 2.562296 3.132160 3.863230 0.000000 4.201591 4.109971 4.647519 4.815989 2.368473 2.370091 4.226259 3.725914 3.734837 1.475078 2.879522 2.422474 2.425126 5.282433 0.000000 2.797038 4.994962 3.486075 5.103214 2.766413 3.644022 3.754523 2.425695 4.291525 2.490306 2.504235 1.397947 2.823016 4.496323 1.408941 0.000000 5.038815 2.707346 4.957413 3.630170 3.638612 2.769256 3.735854 4.273559 2.433298 2.486662 2.512186 2.816819 1.403608 5.042946 1.402740 2.447525 0.000000 5.350928 6.157045 4.246131 4.104918 8.552580 8.687521 2.462419 4.535265 4.932959 7.955895 3.752688 4.563802 4.796382 1.537696 6.516807 5.880402 6.078450 0.000000 5.187286 3.708459 3.929391 1.742128 7.012105 6.684764 1.039647 4.050018 2.453529 6.162222 2.005140 3.367058 2.533760 2.163321 4.715165 4.505996 3.929156 2.554991 0.000000 3.833856 6.268237 2.195735 4.490387 7.540811 8.022142 2.124622 2.887580 4.989271 7.115917 3.048271 3.386835 4.406611 1.106134 5.690472 4.777204 5.548016 2.192860 2.797454 0.000000 3.234267 6.139519 2.771345 4.619592 6.810912 7.391708 2.116660 2.630406 4.901014 6.450350 2.767689 2.908121 4.125275 1.106828 5.094612 4.159421 5.101231 2.185884 2.966759 1.775133 0.000000 2.491867 6.055881 3.753212 6.181243 2.441751 3.987398 4.644743 2.610127 5.384273 2.707311 3.490385 2.166482 3.916410 5.164443 2.176712 1.093875 3.435951 6.598126 5.479694 5.337498 4.675626 0.000000 6.109956 2.330726 6.010523 3.919473 3.988636 2.449194 4.612372 5.362248 2.611283 2.708100 3.497071 3.909799 2.166193 5.986234 2.173571 3.438765 1.093418 6.899732 4.620064 6.523073 6.101091 4.338874 0.000000 5.738430 5.921526 4.963794 3.996990 8.516794 8.515625 2.751418 5.002883 4.783974 7.867157 3.905487 4.795555 4.747758 2.199694 6.479980 5.987430 5.973002 1.104082 2.700256 3.118095 2.544154 6.748010 6.713259 0.000000 6.108287 6.023200 4.669492 3.807239 9.108630 9.056710 2.737853 5.147667 4.843137 8.414001 4.094943 5.096729 4.973216 2.196096 6.949282 6.429211 6.342154 1.105250 2.477477 2.562568 3.111698 7.224473 7.079066 1.793379 0.000000 5.587123 7.254229 4.577521 5.203034 9.254317 9.577064 3.415416 4.942147 6.022963 8.766340 4.647035 5.245008 5.800862 2.170091 7.348350 6.570165 7.038119 1.103158 3.630926 2.507573 2.519862 7.167015 7.906122 1.787424 1.781778 0.000000 0.5030550 0.3341855 0.2105622 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6860 LenP2D= 22833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.54D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -977.934328031119 -978.146786763428 -0.212458732309 -978.365444548849 -0.218657785421 -974.354276251513 4.011168297336 -977.993086650795 -3.638810399282 -978.498601711943 -0.505515061148 -978.537087277165 -0.038485565222 -978.549725716872 -0.012638439707 -978.555913786992 -0.006188070120 -978.556125655394 -0.000211868402 -978.556176181008 -0.000050525614 -978.556186083240 -0.000009902232 -978.556178158641 0.000007924599 -978.556177714026 0.000000444615 -978.556178286093 -0.000000572067 -978.556178368904 -0.000000082812 -978.556178432117 -0.000000063213 -978.556178438260 -0.000000006143 -978.556178439135 -0.000000000875 -978.556178439281 -0.000000000146 -978.556178439301 -0.000000000020 -978.556178439307 -0.000000000007 -978.556178439 22 9.760168901228e+02 -4.995245284796e+03 1.688666981618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.14440892e+00 -1.46935724e-02 -2.96884267e-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 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.037515780 -0.090948358 -0.025011823 -0.065102787 0.074164846 -0.003300977 0.066117669 0.017890121 0.070705509 0.095486266 0.014097115 0.007583947 -0.037610351 -0.092857002 0.001314479 -0.049266704 0.083171170 -0.025554905 0.030930679 -0.005599338 0.004292828 -0.024293253 0.055773095 -0.036653132 -0.022849242 -0.067401241 -0.005783871 0.069865338 0.008093738 0.020018672 -0.002444854 0.010153317 -0.000359505 -0.006235865 0.015210800 -0.008107775 -0.009230524 -0.021537673 0.000150653 -0.002578282 -0.002005099 0.008404111 0.018164179 0.001207048 0.004410311 -0.011241461 -0.010709711 -0.000631556 -0.012257364 0.011752303 -0.002121164 0.008367430 0.000002259 -0.005006428 -0.015095507 -0.010187441 0.002092338 -0.001623861 0.002778920 -0.012490415 0.000179971 0.004504034 0.002926418 0.004739742 0.007483614 0.000547239 0.005930426 -0.007075312 0.001827446 -0.002167309 0.001088549 -0.004087308 -0.000439834 0.003376568 0.003820677 0.000171277 -0.002426324 0.001014231 0.095486266 0.031716346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -978.599834878590 -978.599923878066 -0.000088999475 -978.599913344783 0.000010533282 -978.599924890444 -0.000011545661 -978.599960433931 -0.000035543487 -978.599957501609 0.000002932322 -978.599960677252 -0.000003175643 -978.599960814643 -0.000000137391 -978.599960907564 -0.000000092921 -978.599960920500 -0.000000012936 -978.599960921438 -0.000000000939 -978.599960921599 -0.000000000161 -978.599960921657 -0.000000000057 -978.599960921660 -0.000000000004 -978.599960921666 -0.000000000005 -978.599960922 15 9.745782378953e+02 -4.952440133840e+03 1.668307424943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -18.835639 -18.834342 -18.831439 -18.829996 -18.820303 -18.820294 -14.247833 -14.242597 -14.233075 -14.087418 -10.048315 -10.023798 -10.020995 -10.010168 -9.988760 -9.986703 -9.977894 -9.927006 -1.143607 -1.139894 -1.130525 -0.988552 -0.984486 -0.975625 -0.935129 -0.866355 -0.809228 -0.794704 -0.740335 -0.703736 -0.689167 -0.670570 -0.624032 -0.584019 -0.563294 -0.545168 -0.526321 -0.524290 -0.506316 -0.504525 -0.504176 -0.492024 -0.488789 -0.478659 -0.470168 -0.464354 -0.458363 -0.438307 -0.435631 -0.408083 -0.402525 -0.381020 -0.369954 -0.362453 -0.333640 -0.313317 -0.301778 -0.296444 -0.295695 -0.286909 -0.285574 -0.277924 -0.274641 -0.268498 -0.258898 -0.250271 -0.176176 -0.161338 -0.156542 -0.090908 -0.074711 -0.003195 0.028571 0.041945 0.048925 0.051515 0.063122 0.076795 0.084282 0.111355 0.116175 0.118514 0.122681 0.126206 0.131780 0.138825 0.146038 0.156655 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29.116458 29.116594 29.116727 29.115796 29.117589 22.047052 22.047260 22.046743 22.044405 15.956076 15.953925 15.953863 15.953372 15.952655 15.952561 15.958575 15.956496 2.480170 2.486145 2.492564 2.760521 2.810761 2.812510 1.919043 1.686109 1.911911 1.913187 1.656397 2.122733 1.936171 1.847411 1.494287 2.143466 2.211245 1.733382 1.706154 2.334801 1.716862 1.893446 2.026888 1.776883 1.858218 2.275480 2.253820 1.693398 1.849312 1.778442 1.923640 1.240229 1.509574 1.323349 1.194772 1.188200 1.305338 1.484820 2.415689 2.409645 2.430647 2.463948 2.409475 2.447229 2.551013 2.409936 2.587650 1.889425 2.390389 2.702542 2.442263 1.987689 2.126544 2.929149 2.680756 2.700139 2.539383 2.090670 2.026098 1.768969 1.600883 2.423746 1.875780 1.965884 1.988448 1.800557 2.440385 1.384079 1.825396 1.773195 2.210856 2.076704 2.687058 2.285131 1.887111 1.795758 1.985754 2.525919 1.519966 1.449962 1.355120 1.849838 1.663638 1.578555 1.739105 1.549354 1.934915 1.502300 2.119422 2.742718 2.220887 2.372354 2.057226 2.055103 2.105185 2.515233 2.054907 2.312033 2.120436 1.763343 2.156906 2.282315 2.615469 2.456236 2.382283 2.282524 2.656246 2.285189 2.965702 2.404987 2.395755 2.331005 2.246783 2.326817 2.516977 2.309336 2.587427 2.499468 2.465470 2.547290 2.335308 2.309288 2.263528 2.392410 2.400102 2.425621 2.371943 2.365240 2.397857 2.460799 2.521548 3.082024 2.599997 2.696286 2.922880 2.564109 2.822717 2.924984 2.794239 2.712009 2.746074 2.993162 2.845147 2.880048 2.745415 2.712865 2.753350 3.048009 3.312875 2.843561 3.858887 3.271064 3.879291 4.027387 4.849843 4.859563 4.936747 5.312015 5.351258 5.381298 57.414553 57.407637 57.412978 57.411242 57.382592 57.391159 57.401290 57.385579 80.066738 80.067170 80.066814 80.070057 105.851232 105.851213 105.850654 105.839911 105.838742 105.836573 9.745782378953D+02 PT3383.100S Thu Oct 5 06:46:52 2017 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 O O O O O O N N N N C C C C C C C C H H H H H H H H 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13278 0.85879 0.99349 0.93433 1.12498 0.97323 1.18174 0.36792 0.22969 0.38057 1.13277 0.85879 0.99403 0.93356 1.16666 1.07588 1.04142 0.32799 0.28564 0.35577 1.13277 0.85880 0.99121 0.94090 0.99139 1.36022 0.93078 0.28967 0.45086 0.25179 1.13273 0.85888 0.98377 0.94363 0.87004 1.35003 1.07694 0.17645 0.45347 0.40052 1.13277 0.85880 0.99306 0.92926 1.28407 0.93780 1.06073 0.40560 0.21782 0.37392 1.13277 0.85880 0.99321 0.92936 1.23241 1.01110 1.03914 0.37775 0.25661 0.36149 1.15917 0.83105 0.82671 0.75156 0.95627 1.03765 1.10599 0.06712 0.18478 0.42448 1.15965 0.83053 0.89095 0.65299 0.97182 0.97796 0.96208 0.24200 0.13137 0.18250 1.15965 0.83049 0.89138 0.65076 0.94578 0.99056 0.97435 0.07845 0.15019 0.30315 1.15965 0.83048 0.89364 0.64108 0.99743 0.94635 0.97053 0.18349 0.05918 0.30244 1.17438 0.81394 0.76785 0.32343 0.86761 0.91557 0.78600 -0.04694 0.01993 0.16064 1.17428 0.81398 0.75741 0.36258 0.90734 0.81432 0.87642 -0.09589 -0.15205 0.18408 1.17427 0.81395 0.75356 0.39586 0.91931 0.78416 0.89436 -0.16709 -0.09972 0.22829 1.17431 0.81428 0.73539 0.64030 0.82151 0.84821 0.96862 0.04962 0.10084 0.19415 1.17430 0.81400 0.76068 0.36011 0.78909 0.94486 0.86996 -0.07053 -0.34588 0.20979 1.17438 0.81391 0.75872 0.61864 0.91379 0.97364 0.72544 0.19812 0.18714 0.17763 1.17437 0.81393 0.75788 0.62256 0.92134 0.97181 0.72448 0.22437 0.17055 0.17433 1.17421 0.81435 0.72230 0.71173 0.87495 0.92222 0.92320 0.14549 0.21741 0.20037 0.46521 0.17374 0.50519 0.20801 0.51325 0.25050 0.49602 0.16937 0.49414 0.16215 0.50835 0.25907 0.50827 0.26245 0.50718 0.25136 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 O O O O O O N N N N C C C C C C C C H H H H H H H H -0.177527 -0.172497 -0.198423 -0.246461 -0.193828 -0.192624 -0.344783 -0.001837 0.025246 0.015733 0.217588 0.357519 0.303033 -0.347237 0.493621 -0.541421 -0.555610 -0.706229 0.361043 0.286797 0.236257 0.334605 0.343710 0.232584 0.229278 0.241461 0.00000 2.15337882e+00 -9.25114755e-02 -2.20421088e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4733 -0.2351 -0.5603 5.5070 -109.1441 -128.8463 -105.3836 -2.1708 -7.2336 4.3046 5.3139 -14.3883 9.0744 -2.1708 -7.2336 4.3046 144.1615 -48.7913 -55.9824 -19.0616 -15.1107 1.7025 -13.6677 1.7961 -23.1229 7.3991 -3752.9694 -2554.3978 -364.3921 -40.2718 -289.2777 1.2467 200.2404 -216.9875 173.4404 -1000.3392 -656.3927 -424.0246 65.3159 -97.7841 28.6239 0 -978.5999609 3.99E-9 6.819E-5 3.9507859,-10.697365,6.7465791,-1.6139233,-5.3780319,3.2003361 C01 [X(C8H8N4O6)] 2.1533788 -0.0925115 -0.2204211 @ -0.000010318 0.000013027 -0.000004793 -0.000002334 -0.000005439 0.000065099 -0.000126041 -0.000027093 -0.000118747 0.000006095 0.000007110 -0.000043465 0.000008411 0.000017409 0.000049800 0.000010359 -0.000029198 0.000063608 0.000059608 0.000042078 -0.000079451 0.000180038 -0.000135186 0.000202034 0.000012031 0.000070262 -0.000113404 -0.000099095 0.000014866 -0.000177855 0.000045539 -0.000023824 -0.000006305 -0.000014255 0.000136902 -0.000081260 -0.000017678 -0.000048697 0.000045147 -0.000053643 -0.000055352 -0.000095740 0.000114837 0.000021025 0.000044412 -0.000107439 -0.000093489 0.000045288 -0.000105390 0.000029443 0.000004639 0.000034274 0.000008779 -0.000000702 -0.000007412 0.000007926 0.000217769 -0.000013696 0.000020179 -0.000012555 0.000053198 0.000000360 0.000001314 0.000020859 0.000044417 -0.000021488 0.000015688 -0.000030232 0.000005781 -0.000005850 0.000001830 0.000010148 0.000000289 0.000000010 0.000002786 0.000001928 0.000012886 -0.000002059 248.10879999999986 AuxInfo=1/0/N:18,14,16,17,15,12,13,11,7,10,8,9,5,6,1,3,2,4/E:(3,4)(6,7)(11,12)(13,14)(15,16,17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:26O1O1O1O1O1O1NNNNC3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s8s11;s9s11;s7;s10;s12s15;s13s15;s14;s7;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000081952 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H8N4O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.10879999999986 0 1 AuxInfo=1/0/N:18,14,16,17,15,12,13,11,7,10,8,9,5,6,1,3,2,4/E:(3,4)(6,7)(11,12)(13,14)(15,16,17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:26O1O1O1O1O1O1NNNNC3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s8s11;s9s11;s7;s10;s12s15;s13s15;s14;s7;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23291.inp" -scrdir="/scratch/" chk=000081952-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 000081952 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000306 0.000078 0.032202 0.008248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.827771e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1330.9544959883 196 464 196 66 66 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 26 26 26 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 0 248.10879999999986 AuxInfo=1/0/N:18,14,16,17,15,12,13,11,7,10,8,9,5,6,1,3,2,4/E:(3,4)(6,7)(11,12)(13,14)(15,16,17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:26O1O1O1O1O1O1NNNNC3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s8s11;s9s11;s7;s10;s12s15;s13s15;s14;s7;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.194331 0.000000 2.287301 6.467599 0.000000 6.490345 2.272897 5.326425 0.000000 4.903503 6.243783 6.069003 7.179746 0.000000 6.364276 4.748945 6.960776 6.291184 2.287387 0.000000 4.156067 4.226091 3.008304 2.615765 6.402214 6.396815 0.000000 1.290592 6.176758 1.295953 5.342275 4.995101 6.045676 3.039666 0.000000 6.168481 1.284767 5.315377 1.312418 6.059169 5.007682 2.945392 5.093716 0.000000 5.122499 4.993488 5.894463 6.105506 1.291903 1.291042 5.697729 4.905383 4.916952 0.000000 3.650119 3.718866 2.939453 2.879614 5.080074 5.088164 1.358090 2.561008 2.566320 4.354100 0.000000 2.377348 4.822359 2.371049 4.316582 4.163902 4.791948 2.492362 1.477922 3.828768 3.769466 1.452774 0.000000 4.817277 2.377690 4.260811 2.397197 4.793185 4.172005 2.454216 3.820808 1.471237 3.773105 1.463346 2.447826 0.000000 3.921407 5.675479 2.775378 3.900374 7.230556 7.565344 1.476325 3.013625 4.396192 6.721925 2.562296 3.132160 3.863230 0.000000 4.201591 4.109970 4.647519 4.815989 2.368473 2.370092 4.226258 3.725914 3.734836 1.475078 2.879522 2.422474 2.425125 5.282433 0.000000 2.797038 4.994961 3.486075 5.103214 2.766414 3.644022 3.754523 2.425696 4.291525 2.490306 2.504235 1.397947 2.823015 4.496323 1.408940 0.000000 5.038815 2.707346 4.957413 3.630170 3.638612 2.769256 3.735854 4.273559 2.433298 2.486662 2.512186 2.816819 1.403607 5.042946 1.402739 2.447525 0.000000 5.350928 6.157045 4.246132 4.104918 8.552580 8.687521 2.462419 4.535265 4.932961 7.955896 3.752688 4.563803 4.796382 1.537696 6.516807 5.880403 6.078451 0.000000 5.187286 3.708459 3.929392 1.742128 7.012105 6.684764 1.039647 4.050018 2.453529 6.162222 2.005140 3.367058 2.533761 2.163321 4.715164 4.505996 3.929156 2.554992 0.000000 3.833855 6.268237 2.195735 4.490387 7.540811 8.022142 2.124622 2.887579 4.989271 7.115917 3.048270 3.386834 4.406611 1.106134 5.690471 4.777204 5.548015 2.192860 2.797454 0.000000 3.234267 6.139519 2.771346 4.619591 6.810912 7.391709 2.116660 2.630407 4.901015 6.450350 2.767690 2.908121 4.125276 1.106829 5.094612 4.159422 5.101232 2.185884 2.966759 1.775133 0.000000 2.491868 6.055881 3.753213 6.181242 2.441750 3.987397 4.644743 2.610128 5.384273 2.707310 3.490385 2.166482 3.916409 5.164443 2.176712 1.093876 3.435951 6.598126 5.479694 5.337498 4.675627 0.000000 6.109957 2.330725 6.010524 3.919473 3.988636 2.449193 4.612372 5.362249 2.611283 2.708101 3.497072 3.909800 2.166193 5.986234 2.173572 3.438765 1.093419 6.899733 4.620064 6.523073 6.101092 4.338874 0.000000 5.738430 5.921526 4.963794 3.996989 8.516794 8.515625 2.751419 5.002883 4.783975 7.867157 3.905487 4.795555 4.747758 2.199694 6.479980 5.987430 5.973002 1.104082 2.700256 3.118094 2.544154 6.748011 6.713260 0.000000 6.108288 6.023200 4.669493 3.807239 9.108630 9.056710 2.737854 5.147667 4.843137 8.414002 4.094944 5.096730 4.973217 2.196096 6.949282 6.429212 6.342154 1.105251 2.477478 2.562569 3.111699 7.224474 7.079067 1.793379 0.000000 5.587123 7.254230 4.577522 5.203034 9.254317 9.577064 3.415416 4.942147 6.022964 8.766340 4.647036 5.245008 5.800862 2.170092 7.348350 6.570166 7.038119 1.103158 3.630927 2.507573 2.519862 7.167015 7.906123 1.787424 1.781778 0.000000 C8H8N4O6 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 0 248.10879999999986 AuxInfo=1/0/N:18,14,16,17,15,12,13,11,7,10,8,9,5,6,1,3,2,4/E:(3,4)(6,7)(11,12)(13,14)(15,16,17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:26O1O1O1O1O1O1NNNNC3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s8s11;s9s11;s7;s10;s12s15;s13s15;s14;s7;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5030550 0.3341855 0.2105622 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= 7750 NPrTT= 40872 LenC2= 6860 LenP2D= 22833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.54D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -977.902889544012 -978.022840527175 -0.119950983163 -975.011567364625 3.011273162550 -977.638358381177 -2.626791016552 -975.912982606765 1.725375774412 -978.488539607401 -2.575557000636 -974.957851603219 3.530688004182 -978.029138006304 -3.071286403085 -978.454233164594 -0.425095158290 -978.422111407858 0.032121756736 -978.594840594861 -0.172729187003 -978.598150451270 -0.003309856409 -978.599598452453 -0.001448001183 -978.599879695481 -0.000281243028 -978.599959818521 -0.000080123040 -978.599965965363 -0.000006146842 -978.599928859417 0.000037105946 -978.599927336898 0.000001522519 -978.599929220693 -0.000001883795 -978.599929201607 0.000000019086 -978.599929440758 -0.000000239150 -978.599929459575 -0.000000018818 -978.599929461366 -0.000000001791 -978.599929461746 -0.000000000380 -978.599929461813 -0.000000000067 -978.599929461851 -0.000000000038 -978.599929461807 0.000000000043 -978.599929462 27 9.745783291007e+02 -4.952440328128e+03 1.668307573577e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200991. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.06D-14 1.23D-09 XBig12= 1.03D+03 2.38D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.06D-14 1.23D-09 XBig12= 1.02D+03 8.05D+00. 78 vectors produced by pass 2 Test12= 1.06D-14 1.23D-09 XBig12= 1.96D+00 1.58D-01. 78 vectors produced by pass 3 Test12= 1.06D-14 1.23D-09 XBig12= 2.09D-03 5.74D-03. 71 vectors produced by pass 4 Test12= 1.06D-14 1.23D-09 XBig12= 5.91D-07 7.02D-05. 23 vectors produced by pass 5 Test12= 1.06D-14 1.23D-09 XBig12= 6.40D-11 1.03D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 1.23D-09 XBig12= 1.82D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 409 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.018 0.160 195.725 7.839 5.941 70.779 577.799 -3.102 541.240 56.750 41.486 142.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1499.200S Thu Oct 5 06:53:14 2017 -18.83564 -18.83434 -18.83144 -18.82999 -18.82029 -18.82029 -14.24783 -14.24260 -14.23307 -14.08742 -10.04832 -10.02379 -10.02100 -10.01016 -9.98875 -9.98670 -9.97790 -9.92701 -1.14361 -1.13989 -1.13052 -0.98855 -0.98449 -0.97562 -0.93513 -0.86635 -0.80923 -0.79470 -0.74033 -0.70373 -0.68917 -0.67057 -0.62403 -0.58402 -0.56329 -0.54517 -0.52632 -0.52429 -0.50631 -0.50452 -0.50418 -0.49202 -0.48879 -0.47866 -0.47017 -0.46435 -0.45836 -0.43830 -0.43563 -0.40808 -0.40252 -0.38102 -0.36995 -0.36245 -0.33364 -0.31332 -0.30178 -0.29644 -0.29569 -0.28690 -0.28557 -0.27792 -0.27464 -0.26850 -0.25889 -0.25027 -0.17617 -0.16134 -0.15654 -0.09090 -0.07471 -0.00320 0.02858 0.04195 0.04892 0.05152 0.06312 0.07680 0.08428 0.11137 0.11619 0.11853 0.12269 0.12621 0.13178 0.13883 0.14604 0.15667 0.16494 0.17538 0.18601 0.20273 0.20307 0.21692 0.22249 0.22989 0.24396 0.24708 0.24924 0.25868 0.26455 0.27633 0.27939 0.29085 0.29554 0.30775 0.32887 0.33819 0.34296 0.34719 0.35585 0.36400 0.36988 0.39727 0.41490 0.43043 0.44411 0.46579 0.46936 0.48758 0.49371 0.50661 0.51073 0.52006 0.52647 0.53501 0.54178 0.55293 0.56478 0.57265 0.58657 0.61437 0.63167 0.63287 0.64852 0.65038 0.66269 0.67020 0.69456 0.71703 0.72151 0.72824 0.75723 0.75892 0.77975 0.79318 0.81339 0.81442 0.84546 0.86946 0.90729 0.92253 0.92768 0.94544 0.96074 0.98832 1.01375 1.02650 1.04408 1.05416 1.06847 1.09021 1.11067 1.13459 1.17430 1.24349 1.26806 1.29944 1.32857 1.35943 1.38011 1.46206 1.53747 1.55114 1.56948 1.68684 1.70946 1.76478 22.18241 22.48193 22.51841 22.53555 22.59471 22.59570 22.63383 22.70378 31.27611 31.31849 31.33161 31.47596 41.41965 41.42849 41.43260 41.50650 41.51809 41.55138 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 O O O O O O N N N N C C C C C C C C H H H H H H H H -0.177493 -0.172511 -0.198395 -0.246469 -0.193849 -0.192649 -0.344803 -0.001866 0.025282 0.015729 0.217465 0.357593 0.302904 -0.347145 0.493720 -0.541491 -0.555561 -0.706190 0.361044 0.286788 0.236245 0.334650 0.343731 0.232575 0.229257 0.241440 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 O O O O O O N N N N C C C C C C C C -0.177493 -0.172511 -0.198395 -0.246469 -0.193849 -0.192649 0.016240 -0.001866 0.025282 0.015729 0.217465 0.357593 0.302904 0.175887 0.493720 -0.206840 -0.211830 -0.002918 0.00000 2.10579142e+00 1.12666512e-01 -4.97444558e-01 2.33017787e+02 1.60052827e-01 1.95725273e+02 7.83864852e+00 5.94114598e+00 7.07785561e+01 -4.3249 -0.0009 -0.0003 0.0002 1.4251 5.7953 34.1460 58.8498 61.5264 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1408 58.8485 61.5256 78.0881 99.1987 118.9429 134.2075 157.8382 166.3509 196.4509 204.8938 248.3468 286.2054 298.9811 321.0264 331.3081 366.8534 378.6702 392.7041 452.3052 510.4357 525.0392 548.3709 630.2349 643.7592 675.2690 678.9601 701.2510 704.6385 739.3398 748.9222 787.9198 816.8988 850.1292 873.9981 898.4742 938.6043 966.6495 979.5863 1058.4299 1078.7427 1113.9628 1129.6489 1135.5711 1162.2668 1181.3415 1196.4258 1225.1613 1268.5019 1309.1982 1340.3166 1343.1444 1359.9873 1368.5135 1379.3831 1403.1026 1441.8647 1468.3042 1476.0855 1479.8513 1501.3763 1539.1388 1585.6487 1619.1075 2990.2906 2993.9058 3040.0008 3091.6765 3102.9445 3181.1217 3184.8983 3229.6107 6.5474 11.5705 11.1171 5.9529 7.7111 2.5361 8.5282 2.7013 4.0416 4.9695 9.4680 1.6724 4.5098 7.6784 12.0511 6.6104 4.3708 9.0479 9.1081 5.4361 6.0908 6.1062 5.5296 8.7495 7.6327 10.7455 9.3697 6.5287 7.9198 13.8149 7.7761 3.0741 1.3087 1.2767 6.0599 5.6701 2.2560 1.4840 1.3939 3.0387 1.7916 2.1765 1.8013 4.8296 9.3662 2.3175 5.2811 7.1242 1.1530 2.4625 2.5933 3.5786 2.4142 7.3429 7.8713 1.2206 7.5418 1.1026 1.0617 1.0911 2.7464 3.8492 2.9291 8.2981 1.0589 1.0366 1.1033 1.1008 1.0996 1.0925 1.0921 1.0787 0.0045 0.0236 0.0248 0.0214 0.0447 0.0211 0.0905 0.0397 0.0659 0.1130 0.2342 0.0608 0.2177 0.4044 0.7317 0.4275 0.3466 0.7644 0.8276 0.6552 0.9350 0.9917 0.9797 2.0476 1.8637 2.8869 2.5449 1.8916 2.3169 4.4492 2.5697 1.1244 0.5145 0.5437 2.7273 2.6968 1.1710 0.8170 0.7881 2.0057 1.2283 1.5913 1.3543 3.6694 7.4546 1.9056 4.4540 6.3004 1.0931 2.4868 2.7448 3.8038 2.6309 8.1024 8.8240 1.4158 9.2379 1.4006 1.3630 1.4079 3.6474 5.3725 4.3390 12.8169 5.5785 5.4745 6.0077 6.1995 6.2376 6.5139 6.5270 6.6289 1.1428 0.0812 0.1042 1.1468 6.8375 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