Gaussian 09 GINC-KIMIK2133 CBGUSER 000029542 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.14049999999992 0 1 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,14,15,4,5,1,2,3/E:(2,3)(4,5)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:26N2N2N2NNC3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s1s2s6;s7s8;s7s9;s7;s1s3s4;s2s3s5;s8;s9;s11;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20749.inp" -scrdir="/scratch/" chk=000029542.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000029542 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 13 13 13 10 14 10 15 14 15 14 23 24 15 25 26 8 9 10 11 12 13 11 16 12 17 18 19 20 21 22 1.3395 1.3427 1.3394 1.3428 1.3429 1.3426 1.4119 1.0105 1.0106 1.4114 1.0106 1.0106 1.3949 1.3949 1.4469 1.3947 1.3948 1.4915 1.3949 1.0874 1.3949 1.0873 1.0868 1.0868 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 14 14 23 15 15 25 8 8 9 11 11 12 6 6 11 6 6 12 1 1 2 7 7 8 7 7 9 7 7 7 20 20 21 1 1 3 2 2 3 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 14 15 15 23 24 24 25 26 26 9 10 10 12 13 13 11 16 16 12 17 17 2 6 6 8 18 18 9 19 19 20 21 22 21 22 22 3 4 4 3 5 5 113.0794 113.0821 113.3693 119.4662 119.4453 121.0884 119.4593 119.4752 121.0654 119.9989 119.9957 120.0053 120.003 119.9992 119.9978 119.9971 121.7643 118.2359 119.998 121.7657 118.2335 127.2052 116.4062 116.3885 120.0031 120.6738 119.3231 119.9999 120.6716 119.3281 111.1517 111.1494 110.0644 106.9838 108.6907 108.6997 126.6329 116.6795 116.6876 126.6311 116.6751 116.6938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 15 15 10 10 15 15 14 14 23 23 24 24 25 25 26 26 9 9 10 10 8 8 10 10 8 8 9 9 12 12 13 13 11 11 13 13 11 11 11 12 12 12 6 6 16 16 6 6 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 14 14 10 10 15 15 14 14 15 15 14 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 11 11 11 11 12 12 12 12 2 6 3 4 1 6 3 5 1 4 2 5 1 3 1 3 2 3 2 3 11 16 11 16 12 17 12 17 1 2 1 2 8 18 8 18 9 19 9 19 20 21 22 20 21 22 7 18 7 18 7 19 7 19 0.0056 179.9728 -0.0174 179.967 -0.0041 -179.9713 0.014 -179.97 0.0256 -179.9588 -0.0237 179.9603 179.9661 -0.048 0.0587 -179.9553 -0.0449 179.9695 -179.9707 0.0437 0.0168 179.409 -179.9597 -0.5675 -0.0088 179.3672 179.9678 -0.6563 -29.9965 149.9744 150.027 -30.0021 0.0037 -179.9834 -179.9862 0.0268 0.0044 -179.7561 179.9942 0.2338 -149.5738 -30.5286 89.9538 30.4364 149.4816 -90.0361 -0.0142 179.973 -179.4277 0.5595 -0.0018 179.7618 -179.3996 0.364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6328 NPrTT= 32733 LenC2= 5733 LenP2D= 19413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.04D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00510 0.00878 0.01518 0.01535 0.01538 0.01543 0.01631 0.01944 0.02027 0.02068 0.02091 0.02156 0.02157 0.02157 0.02158 0.02158 0.02171 0.02446 0.02449 0.02487 0.05269 0.07080 0.07301 0.13944 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16036 0.16064 0.16112 0.22000 0.23003 0.24098 0.24917 0.24996 0.25000 0.25000 0.25000 0.25007 0.25223 0.27880 0.33443 0.34204 0.34229 0.34331 0.35123 0.35171 0.35182 0.35270 0.40301 0.42156 0.42416 0.43742 0.44489 0.45855 0.45867 0.45873 0.45901 0.46480 0.46496 0.47280 0.48257 0.51796 0.51853 0.56593 0.57229 0.57262 0.57971 RFO step: Lambda=-1.25464613D-07. 1 2 3 0.00187253 0.00000144 0.00000000 0.00000087 0.00000020 0.00000020 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 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 2.59218 2.60066 2.59218 2.60062 2.59153 2.59153 2.59144 1.92095 1.92080 2.59144 1.92080 1.92095 2.68235 2.68238 2.80472 2.68458 2.68466 2.86889 2.66163 2.06755 2.66155 2.06753 2.07299 2.07305 2.08679 2.08683 2.09350 2.00824 2.00829 1.98548 2.08249 2.07547 2.12523 2.07543 2.08253 2.12523 2.07642 2.10346 2.10330 2.06133 2.11118 2.11051 2.10024 2.06457 2.11837 2.10021 2.06458 2.11839 2.17201 2.05562 2.05555 2.11405 2.08147 2.08766 2.11410 2.08147 2.08762 1.94715 1.94772 1.93538 1.88759 1.87126 1.87120 2.19619 2.04054 2.04646 2.19616 2.04052 2.04650 -0.00030 -3.14159 0.00106 -3.14056 -0.00076 3.14052 0.00128 -3.14045 -0.00062 3.14099 -0.00063 3.14109 -3.14147 0.00010 0.00033 -3.14128 0.00024 -3.14147 -3.14114 0.00033 -0.00158 3.13565 -3.14013 -0.00291 0.00106 -3.13713 3.13961 0.00142 0.00436 -3.13694 -3.13415 0.00774 0.00646 -3.13379 -3.11559 0.02735 -0.00699 3.13372 3.11507 -0.02741 -2.63810 -0.52431 1.56054 0.52359 2.63738 -1.56096 -0.00226 3.13798 -3.13935 0.00089 0.00332 -3.13738 3.14140 0.00070 0.00004 -0.00002 0.00004 -0.00002 0.00010 0.00010 -0.00008 -0.00002 0.00002 -0.00008 0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00001 0.00003 0.00004 -0.00004 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00004 0.00002 0.00003 0.00002 -0.00004 0.00002 -0.00003 0.00003 0.00001 -0.00004 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00004 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00014 0.00000 0.00000 -0.00001 0.00015 0.00001 -0.00015 0.00000 -0.00015 0.00002 0.00016 -0.00015 0.00000 -0.00015 -0.00001 0.00001 0.00015 0.00006 0.00014 0.00004 0.00013 0.00005 0.00013 0.00006 0.00014 -0.00278 -0.00278 -0.00279 -0.00279 0.00007 0.00007 0.00007 0.00008 0.00004 0.00008 0.00004 0.00008 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00012 -0.00012 -0.00020 -0.00021 -0.00010 -0.00014 -0.00018 -0.00022 0.00004 -0.00004 0.00004 -0.00004 0.00015 0.00015 -0.00011 -0.00005 0.00003 -0.00011 0.00003 -0.00005 -0.00006 -0.00009 0.00001 -0.00004 -0.00001 0.00006 0.00007 -0.00012 0.00006 -0.00011 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00006 0.00007 -0.00007 -0.00023 0.00008 0.00014 0.00009 -0.00023 0.00014 -0.00013 0.00010 0.00004 -0.00012 0.00007 0.00006 0.00009 0.00007 -0.00016 0.00008 0.00007 -0.00016 -0.00006 0.00007 0.00000 0.00004 0.00009 -0.00013 0.00005 0.00009 -0.00014 -0.00015 -0.00018 0.00006 0.00013 0.00006 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00054 -0.00019 -0.00033 0.00047 -0.00024 -0.00047 -0.00030 0.00020 0.00033 0.00015 -0.00002 -0.00036 -0.00048 0.00033 0.00021 0.00022 0.00037 -0.00050 -0.00035 0.00004 0.00039 0.00008 0.00042 0.00002 0.00019 -0.00002 0.00015 -0.00008 0.00059 -0.00004 0.00063 0.00011 -0.00007 -0.00006 -0.00024 -0.00005 0.00010 0.00012 0.00026 0.00037 0.00031 0.00035 0.00020 0.00013 0.00018 -0.00011 0.00007 -0.00046 -0.00028 -0.00002 -0.00016 -0.00019 -0.00033 0.00005 -0.00002 0.00005 -0.00001 0.00017 0.00017 -0.00016 -0.00005 0.00004 -0.00015 0.00005 -0.00005 -0.00005 -0.00008 0.00006 -0.00002 0.00001 0.00009 0.00009 -0.00011 0.00007 -0.00010 0.00002 0.00003 0.00002 0.00001 -0.00002 0.00003 0.00003 -0.00006 -0.00024 0.00009 0.00015 0.00010 -0.00025 0.00015 -0.00013 0.00010 0.00003 -0.00014 0.00007 0.00007 0.00009 0.00008 -0.00016 0.00008 0.00008 -0.00016 -0.00002 0.00004 -0.00003 0.00004 0.00009 -0.00014 0.00005 0.00009 -0.00015 -0.00013 -0.00017 0.00007 0.00013 0.00004 0.00008 0.00001 -0.00005 0.00004 0.00000 -0.00005 0.00004 -0.00016 0.00056 -0.00021 -0.00018 0.00047 -0.00024 -0.00048 -0.00015 0.00021 0.00019 0.00016 -0.00017 -0.00034 -0.00032 0.00018 0.00021 0.00007 0.00036 -0.00049 -0.00020 0.00010 0.00053 0.00013 0.00055 0.00007 0.00032 0.00004 0.00029 -0.00286 -0.00219 -0.00283 -0.00216 0.00017 0.00000 0.00001 -0.00017 0.00000 0.00018 0.00016 0.00034 0.00035 0.00029 0.00033 0.00018 0.00012 0.00016 -0.00022 -0.00005 -0.00066 -0.00049 -0.00012 -0.00030 -0.00037 -0.00056 2.59224 2.60064 2.59224 2.60061 2.59170 2.59170 2.59128 1.92090 1.92084 2.59129 1.92084 1.92090 2.68230 2.68229 2.80477 2.68457 2.68466 2.86898 2.66171 2.06743 2.66163 2.06743 2.07301 2.07308 2.08681 2.08684 2.09349 2.00827 2.00832 1.98542 2.08224 2.07556 2.12539 2.07553 2.08228 2.12538 2.07629 2.10356 2.10333 2.06120 2.11125 2.11058 2.10033 2.06464 2.11821 2.10029 2.06466 2.11823 2.17200 2.05567 2.05552 2.11410 2.08157 2.08752 2.11415 2.08156 2.08747 1.94702 1.94755 1.93545 1.88772 1.87131 1.87129 2.19620 2.04049 2.04650 2.19616 2.04048 2.04655 -0.00047 -3.14103 0.00085 -3.14074 -0.00029 3.14028 0.00080 -3.14060 -0.00041 3.14118 -0.00048 3.14092 3.14137 -0.00022 0.00052 -3.14108 0.00031 -3.14111 3.14155 0.00013 -0.00148 3.13618 -3.14001 -0.00235 0.00112 -3.13682 3.13966 0.00171 0.00151 -3.13913 -3.13697 0.00558 0.00663 -3.13379 -3.11558 0.02719 -0.00699 3.13390 3.11523 -0.02707 -2.63775 -0.52402 1.56087 0.52377 2.63750 -1.56079 -0.00248 3.13793 -3.14002 0.00040 0.00320 -3.13768 3.14103 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000023 0.007633 0.001873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.936948e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 13 13 13 10 14 10 15 14 15 14 23 24 15 25 26 8 9 10 11 12 13 11 16 12 17 18 19 20 21 22 1.3717 1.3762 1.3717 1.3762 1.3714 1.3714 1.3713 1.0165 1.0164 1.3713 1.0164 1.0165 1.4194 1.4195 1.4842 1.4206 1.4207 1.5182 1.4085 1.0941 1.4084 1.0941 1.097 1.097 1.1043 1.1043 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 10 10 14 14 14 23 15 15 25 8 8 9 11 11 12 6 6 11 6 6 12 1 1 2 7 7 8 7 7 9 7 7 7 20 20 21 1 1 3 2 2 3 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 14 15 15 23 24 24 25 26 26 9 10 10 12 13 13 11 16 16 12 17 17 2 6 6 8 18 18 9 19 19 20 21 22 21 22 22 3 4 4 3 5 5 115.0637 115.0663 113.7596 119.3178 118.9154 121.7668 118.9135 119.32 121.7665 118.97 120.5194 120.5103 118.1056 120.9615 120.9233 120.335 118.291 121.3735 120.333 118.2917 121.375 124.4472 117.7786 117.7741 121.1264 119.2597 119.6139 121.1288 119.2594 119.6118 111.5635 111.5963 110.8889 108.151 107.2155 107.2121 125.8323 116.9143 117.2534 125.8307 116.9133 117.256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 15 15 10 10 15 15 14 14 23 23 24 24 25 25 26 26 9 9 10 10 8 8 10 10 8 8 9 9 12 12 13 13 11 11 13 13 11 11 11 12 12 12 6 6 16 16 6 6 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 10 10 14 14 10 10 15 15 14 14 15 15 14 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 11 11 11 11 12 12 12 2 6 3 4 1 6 3 5 1 4 2 5 1 3 1 3 2 3 2 3 11 16 11 16 12 17 12 17 1 2 1 2 8 18 8 18 9 19 9 19 20 21 22 20 21 22 7 18 7 18 7 19 7 -0.0174 -179.9996 0.0609 -179.9406 -0.0436 179.9385 0.0734 -179.9342 -0.0358 179.9657 -0.0363 179.9714 180.0068 0.0055 0.019 -179.9823 0.0139 -179.9931 180.0258 0.0188 -0.0903 179.6596 -179.9164 -0.1665 0.0605 -179.7445 179.8865 0.0815 0.25 -179.7334 -179.5733 0.4433 0.3701 -179.5527 -178.5101 1.5671 -0.4004 179.5487 178.4803 -1.5706 -151.1517 -30.0409 89.4124 29.9997 151.1105 -89.4362 -0.1296 179.793 -179.8716 0.0509 0.1901 -179.7588 179.9889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.14049999999992 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,14,15,4,5,1,2,3/E:(2,3)(4,5)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:26N2N2N2NNC3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s1s2s6;s7s8;s7s9;s7;s1s3s4;s2s3s5;s8;s9;s11;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399530 0.000000 2.399533 2.399434 0.000000 2.344938 4.092927 2.345214 0.000000 4.092445 2.344532 2.344594 4.689376 0.000000 2.368874 2.368566 4.120400 4.713551 4.712840 0.000000 4.979120 4.978516 6.910100 7.267532 7.266370 2.789700 0.000000 2.809921 3.593581 4.966823 4.996059 5.896037 1.394869 2.415922 0.000000 3.594118 2.809747 4.967145 5.896987 4.995398 1.394886 2.415955 2.415985 0.000000 1.339473 1.339375 2.673501 3.532421 3.531896 1.446900 4.236600 2.461129 2.461262 0.000000 4.181669 4.743571 6.328957 6.345200 7.075140 2.415976 1.394722 1.394900 2.789679 3.739652 0.000000 4.744254 4.181255 6.329215 7.076334 6.344243 2.416001 1.394806 2.789705 1.394900 3.739749 2.415839 0.000000 6.436724 6.436093 8.401600 8.692637 8.691391 4.281200 1.491500 3.781853 3.781879 5.728100 2.500000 2.500054 0.000000 1.342669 2.680986 1.342874 1.411941 3.537650 3.564157 6.273904 4.125420 4.660149 2.237626 5.509010 5.920024 7.745970 0.000000 2.681070 1.342830 1.342623 3.538084 1.411375 3.564119 6.273615 4.659787 4.125601 2.237713 5.919570 5.508976 7.745640 2.244163 0.000000 2.567803 3.946011 4.817511 4.434407 6.099527 2.173691 3.389074 1.087369 3.412947 2.710659 2.136187 3.876671 4.635292 3.803401 4.781533 0.000000 3.946449 2.568158 4.818144 6.100345 4.434286 2.173660 3.389040 3.412884 1.087297 2.710869 3.876569 2.136102 4.635256 4.781974 3.804060 4.331901 0.000000 4.836310 5.686946 7.080893 6.816538 7.997103 3.396291 2.161723 2.147519 3.876454 4.606846 1.086830 3.405246 2.718433 6.148727 6.795630 2.441635 4.963393 0.000000 5.687343 4.836491 7.081355 7.997897 6.816331 3.396347 2.161776 3.876477 2.147574 4.607025 3.405217 1.086831 2.718452 6.795956 6.149194 4.963497 2.441634 4.310884 0.000000 7.076801 6.720866 8.855861 9.389773 8.863646 4.786754 2.145553 4.523668 4.025852 6.207968 3.362742 2.655644 1.095355 8.339651 8.059734 5.452659 4.703193 3.700809 2.471069 0.000000 6.813355 6.987496 8.855650 9.000981 9.257875 4.786673 2.145458 4.026037 4.523365 6.207851 2.655931 3.362413 1.095269 8.131812 8.269015 4.701412 5.454046 2.470871 3.700851 1.760764 0.000000 6.793007 6.971830 8.837418 8.979755 9.243410 4.768748 2.131308 4.264846 4.265329 6.189602 3.014893 3.015530 1.094458 8.111874 8.252711 5.077087 5.073744 3.135128 3.134761 1.779322 1.779352 0.000000 3.261002 4.673604 2.532456 1.010546 4.787923 5.608763 8.227736 5.969038 6.738401 4.335258 7.331402 7.970269 9.667207 2.102029 3.860141 5.413673 6.840448 7.813033 8.858805 10.336337 9.985821 9.964943 0.000000 2.531874 4.673346 3.261212 1.010629 5.583313 4.808236 7.131160 4.829551 6.064725 3.855647 6.098621 7.116756 8.489194 2.101881 4.341494 4.137667 6.417494 6.435980 8.088159 9.276026 8.731623 8.709699 1.759908 0.000000 4.672993 2.531547 3.260696 5.583426 1.010632 4.807532 7.129793 6.063728 4.828842 3.855220 7.115404 6.097485 8.487698 4.341152 2.101514 6.416712 4.137655 8.087386 6.435855 8.537027 9.092732 9.080250 5.755909 6.429991 0.000000 4.673382 3.260815 2.532057 4.788087 1.010639 5.608314 8.226847 6.737605 5.968751 4.334991 7.969256 7.330810 9.666219 3.859990 2.101684 6.839654 5.413971 8.858068 7.813155 9.862889 10.217208 10.202365 4.670919 5.756005 1.759793 0.000000 1.4507658 0.3199906 0.2674403 -10.00546 -10.00542 -9.96727 -9.90565 -9.89795 -9.89326 -9.89322 -9.89133 -9.89131 -9.88279 -0.96331 -0.86901 -0.85155 -0.79962 -0.78991 -0.78263 -0.71174 -0.67379 -0.64516 -0.60616 -0.58954 -0.55076 -0.52774 -0.52368 -0.49791 -0.47263 -0.44643 -0.43197 -0.42319 -0.42010 -0.40151 -0.39702 -0.37695 -0.36939 -0.36432 -0.33668 -0.33041 -0.32546 -0.30615 -0.29590 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31.45040 31.46237 31.51489 31.53828 31.58951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01107 -14.01104 -13.99202 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-0.06753 0.73724 0.19580 0.18392 0.21569 0.03890 0.01660 -0.00818 -0.40070 -0.38511 0.15541 0.15760 0.25882 -0.16861 -0.47503 -0.15022 -0.21778 -0.33275 0.04870 0.41926 -0.02212 -0.00803 0.05955 -0.00816 0.00116 0.00090 -0.00319 -0.00919 0.00060 -0.00103 -0.01601 -0.00573 -0.00183 0.00661 0.02581 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15964 0.83034 0.88403 0.71154 0.97417 1.08343 0.92320 -0.00954 0.21032 0.30259 1.15964 0.83034 0.88409 0.71148 0.97422 1.08343 0.92306 -0.00935 0.21028 0.30251 1.15959 0.83048 0.88011 0.68890 1.13341 0.91898 0.94015 0.29493 -0.08408 0.30987 1.15910 0.83135 0.82265 0.72711 0.98575 0.96105 1.19539 0.17957 0.19706 0.54211 1.15910 0.83135 0.82268 0.72694 0.98584 0.96118 1.19538 0.17958 0.19690 0.54196 1.17426 0.81379 0.75884 0.40690 0.91592 0.92013 0.81654 -0.09154 -0.17510 0.13462 1.17439 0.81399 0.76272 0.34444 0.91546 0.90616 0.77490 -0.12432 -0.17398 0.13224 1.17436 0.81394 0.75511 0.53931 0.93775 0.91348 0.77601 0.06784 0.16252 0.21872 1.17436 0.81394 0.75513 0.53897 0.93779 0.91353 0.77600 0.06786 0.16405 0.21693 1.17435 0.81384 0.78616 0.31994 0.96242 0.87508 0.75144 -0.05853 0.15609 0.22728 1.17434 0.81400 0.75043 0.53607 0.93202 0.90850 0.79785 0.10155 0.16320 0.23601 1.17434 0.81400 0.75048 0.53572 0.93204 0.90986 0.79638 0.10239 0.16369 0.23559 1.17415 0.81429 0.72568 0.71570 0.88578 0.93810 0.93183 0.14848 0.24590 0.23541 1.17440 0.81424 0.78531 0.22055 0.89730 0.87026 0.77856 0.21025 0.07275 0.18010 1.17440 0.81424 0.78532 0.22034 0.89740 0.87041 0.77862 0.21058 0.07260 0.18005 0.51660 0.22149 0.51664 0.22158 0.52096 0.24118 0.52094 0.24139 0.51400 0.26075 0.51401 0.26079 0.51166 0.25031 0.49281 0.18195 0.49219 0.18131 0.49218 0.18124 0.49276 0.18194 -0.8581 0.0173 0.0423 0.8593 -67.3458 -71.0614 -90.6968 0.0860 0.1944 -1.3426 9.0222 5.3066 -14.3288 0.0860 0.1944 -1.3426 -30.1657 -0.6183 0.4110 -51.5887 0.2752 0.5762 -1.2809 0.6609 -0.2500 -14.5155 -3747.3852 -713.6516 -155.3030 0.8964 2.1955 -3.3719 20.1761 2.1437 1.6011 -611.7877 -758.5094 -189.1443 16.4780 -1.1442 3.8553 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 0 190.14049999999992 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,14,15,4,5,1,2,3/E:(2,3)(4,5)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:26N2N2N2NNC3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s1s2s6;s7s8;s7s9;s7;s1s3s4;s2s3s5;s8;s9;s11;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.427330 0.000000 2.446293 2.446253 0.000000 2.341590 4.104359 2.341709 0.000000 4.104404 2.341559 2.341737 4.681266 0.000000 2.445842 2.445785 4.247420 4.787256 4.787169 0.000000 5.128936 5.128765 7.107159 7.414989 7.414705 2.859739 0.000000 2.844347 3.745136 5.116552 5.022896 6.056109 1.419439 2.463858 0.000000 3.745108 2.844076 5.116333 6.056062 5.022500 1.419453 2.463888 2.445695 0.000000 1.371724 1.371725 2.763228 3.567115 3.567114 1.484192 4.343930 2.521377 2.521275 0.000000 4.252795 4.898955 6.492074 6.404509 7.240274 2.453172 1.420620 1.408472 2.818432 3.813325 0.000000 4.898955 4.252489 6.491856 7.240297 6.404039 2.453127 1.420659 2.818378 1.408434 3.813208 2.436799 0.000000 6.613622 6.613161 8.625027 8.868430 8.867689 4.377665 1.518152 3.856157 3.855843 5.861829 2.557742 2.557293 0.000000 1.376209 2.733073 1.371380 1.371331 3.554447 3.681854 6.460823 4.219649 4.839587 2.318405 5.627889 6.104779 7.959215 0.000000 2.733120 1.376188 1.371376 3.554428 1.371330 3.681821 6.460688 4.839707 4.219362 2.318422 6.104864 5.627569 7.958839 2.297131 0.000000 2.466027 4.069507 4.902587 4.334178 6.244621 2.164244 3.461322 1.094098 3.428753 2.710094 2.187552 3.912291 4.743581 3.789549 4.927286 0.000000 4.069348 2.465667 4.902187 6.244364 4.333633 2.164257 3.461353 3.428751 1.094090 2.709926 3.912342 2.187527 4.743113 4.926989 3.789108 4.317505 0.000000 4.892353 5.871104 7.254133 6.852676 8.202149 3.444175 2.178282 2.171210 3.915401 4.690833 1.096980 3.432332 2.759618 6.256585 7.008169 2.520227 5.009276 0.000000 5.871072 4.892004 7.253826 8.202100 6.852080 3.444156 2.178340 3.915379 2.171180 4.690704 3.432353 1.097012 2.758868 7.008019 6.256177 5.009253 2.520191 4.340767 0.000000 7.245913 6.940385 9.097155 9.546113 9.097905 4.898596 2.180948 4.613928 4.112227 6.358317 3.432010 2.723275 1.104282 8.552185 8.308980 5.573300 4.830567 3.754575 2.515086 0.000000 6.940951 7.247403 9.098303 9.098176 9.548026 4.899503 2.181373 4.113562 4.614291 6.359332 2.724732 3.431921 1.104301 8.309651 8.553724 4.832018 5.573575 2.517103 3.753860 1.788491 0.000000 7.063948 7.061266 9.061873 9.292863 9.288399 4.870633 2.175188 4.346905 4.346517 6.326753 3.085486 3.085181 1.107835 8.398424 8.396111 5.192235 5.191360 3.193347 3.192831 1.780698 1.780675 0.000000 3.267558 4.691804 2.519148 1.016522 4.785019 5.693451 8.384122 6.017144 6.901089 4.382293 7.406595 8.138454 9.851204 2.068576 3.873920 5.349774 6.984175 7.868791 9.065563 10.505304 10.101112 10.271947 0.000000 2.508547 4.675978 3.263644 1.016442 5.573608 4.855877 7.253304 4.796464 6.220430 3.867882 6.108030 7.275856 8.641110 2.064373 4.358726 3.942039 6.575257 6.404715 8.298393 9.394238 8.763412 9.055093 1.776061 0.000000 4.675972 2.508482 3.263652 5.573584 1.016443 4.855704 7.252849 6.220342 4.795963 3.867829 7.275669 6.107416 8.640012 4.358710 2.064353 6.575382 3.941425 8.298265 6.403967 8.763492 9.396350 9.048767 5.754656 6.415320 0.000000 4.691901 3.267541 2.519232 4.785081 1.016521 5.693403 8.383889 6.901210 6.016770 4.382326 8.138507 7.406148 9.850551 3.874001 2.068597 6.984529 5.349226 9.065709 7.868195 10.100753 10.507225 10.267872 4.670401 5.754731 1.776058 0.000000 1.4369518 0.3078194 0.2539231 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= 168 168 168 168 168 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 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= 6328 NPrTT= 32733 LenC2= 5704 LenP2D= 19221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.32D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -660.310853078076 -660.384953781302 -0.074100703227 -660.578827138620 -0.193873357317 -660.582686159362 -0.003859020742 -660.587915007215 -0.005228847853 -660.589169125408 -0.001254118192 -660.589204622771 -0.000035497363 -660.589208163963 -0.000003541192 -660.589194473565 0.000013690398 -660.589194585610 -0.000000112045 -660.589194663540 -0.000000077930 -660.589194731586 -0.000000068045 -660.589194737572 -0.000000005986 -660.589194737639 -0.000000000067 -660.589194737655 -0.000000000017 -660.589194737660 -0.000000000005 -660.589194738 16 6.583417388027e+02 -3.368940210273e+03 1.135175075184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383415. IVT= 109762 IEndB= 109762 NGot= 4160749568 MDV= 4049954926 LenX= 4049954926 LenY= 4049924901 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.37600738e-01 6.79472734e-03 1.66605935e-02 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003680057 0.018977121 0.000830708 0.003542678 -0.019011009 -0.000759769 -0.021446877 0.000224431 0.000011146 0.014802858 -0.026184418 -0.003514320 0.014496169 0.025831003 0.003412143 0.000004959 0.000046019 -0.000032743 0.016338141 -0.000949157 -0.002037481 0.006653672 0.015247115 -0.004632576 0.006664842 -0.014730247 0.005842861 0.028098579 -0.000068176 -0.000208039 -0.005538122 0.007544685 -0.003158239 -0.005512123 -0.007176428 0.003719393 0.007906704 -0.001576728 -0.003683349 -0.038037403 0.055809278 0.006392625 -0.037654239 -0.055724313 -0.006314348 -0.007488239 0.001255580 0.000553498 -0.007510747 -0.001390280 -0.000763671 0.004689088 0.003923339 -0.002469540 0.004679310 -0.004244538 0.001680342 0.003545940 -0.005156908 0.001796817 0.003574720 0.004912574 -0.002427289 0.006210287 0.002419068 0.005756999 -0.005283985 -0.001698604 -0.000141284 0.004383038 0.003328500 0.000595008 0.004403567 -0.003317851 -0.000586930 -0.005202875 0.001709942 0.000138038 0.055809278 0.013679296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -660.607034432066 -660.607160552311 -0.000126120245 -660.607160755820 -0.000000203509 -660.607127225261 0.000033530559 -660.607125768524 0.000001456736 -660.607127758219 -0.000001989694 -660.607127747723 0.000000010495 -660.607127762349 -0.000000014626 -660.607127762757 -0.000000000409 -660.607127762803 -0.000000000045 -660.607127762812 -0.000000000009 -660.607127763 11 6.574624433973e+02 -3.339671737447e+03 1.121146128712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383415. IVT= 109762 IEndB= 109762 NGot= 4160749568 MDV= 4049954926 LenX= 4049954926 LenY= 4049924901 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.017820 -14.017820 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-0.42402 -0.94105 -1.30438 0.60987 -0.04014 -0.19172 0.71858 -0.06766 -0.19394 -0.23025 0.13665 0.04717 -0.06365 -0.27517 0.50797 -0.03955 0.12973 0.22666 -0.27942 -0.42692 -0.36675 -0.21228 -0.29139 0.24771 -0.42720 -0.02174 -0.00723 -0.05758 -0.00252 -0.00265 0.00020 -0.00163 -0.00225 0.00112 0.00324 -0.01169 -0.00136 -0.00317 0.00413 -0.02877 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15969 0.83036 0.87946 0.74006 0.95009 1.07713 0.92277 0.01067 0.23402 0.32375 1.15969 0.83036 0.87945 0.74004 0.95015 1.07717 0.92269 0.01078 0.23408 0.32360 1.15967 0.83045 0.87994 0.71740 1.11439 0.89998 0.94312 0.30691 -0.06123 0.32770 1.15907 0.83134 0.82410 0.71906 0.99155 0.96844 1.19533 0.17978 0.18530 0.52914 1.15907 0.83134 0.82410 0.71905 0.99157 0.96844 1.19532 0.17978 0.18530 0.52914 1.17434 0.81385 0.75396 0.47073 0.89310 0.92783 0.79004 -0.08974 -0.25356 0.22130 1.17445 0.81404 0.76120 0.38727 0.90130 0.91911 0.73969 -0.12105 -0.22827 0.20429 1.17440 0.81397 0.75471 0.55776 0.93049 0.94345 0.73258 0.05375 0.16495 0.22634 1.17440 0.81397 0.75471 0.55776 0.93051 0.94356 0.73246 0.05372 0.16505 0.22623 1.17448 0.81393 0.78383 0.35333 0.93879 0.85415 0.73875 -0.06373 0.15590 0.21625 1.17439 0.81404 0.74971 0.55439 0.92278 0.92304 0.76835 0.09272 0.13361 0.25664 1.17439 0.81404 0.74971 0.55440 0.92279 0.92355 0.76781 0.09281 0.13375 0.25651 1.17420 0.81432 0.72355 0.73053 0.87252 0.93463 0.92404 0.15018 0.25277 0.23348 1.17444 0.81427 0.78589 0.21923 0.88590 0.87087 0.77089 0.20841 0.06442 0.18623 1.17444 0.81427 0.78589 0.21921 0.88591 0.87088 0.77089 0.20848 0.06445 0.18613 0.51154 0.21640 0.51154 0.21638 0.51638 0.25522 0.51637 0.25524 0.51000 0.26439 0.50998 0.26440 0.50634 0.25694 0.48861 0.18015 0.48808 0.17979 0.48808 0.17979 0.48861 0.18015 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 N N N N N C C C C C C C C C C H H H H H H H H H H H -0.127978 -0.128010 -0.118327 -0.583109 -0.583110 0.298145 0.447962 -0.352384 -0.352369 0.034335 -0.389676 -0.389750 -0.810221 0.019433 0.019437 0.272057 0.272085 0.228407 0.228391 0.225610 0.225614 0.236717 0.331241 0.332131 0.332130 0.331239 0.00000 -4.10669860e-01 1.51679537e-03 2.87124467e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0438 0.0039 0.0730 1.0464 -64.6009 -68.7520 -92.8728 0.0151 0.2723 -1.5976 10.8077 6.6566 -17.4642 0.0151 0.2723 -1.5976 -25.9507 -0.1077 1.6219 -54.8292 0.1221 1.8084 -3.0485 0.1572 -0.4960 3.6851 -3863.1101 -739.6333 -108.1918 0.4580 8.4589 -0.6993 8.0622 8.5315 33.4135 -619.2234 -802.0151 -203.1626 -12.4693 -3.8702 1.0095 0 -660.6071278 7.39E-9 3.451E-5 8.0352304,4.9489889,-12.9842193,0.0112171,0.2024335,-1.1877436 C01 [X(C10H11N5)] -0.4106699 0.0015168 0.0287124 @ -0.000047641 0.000028161 -0.000001162 -0.000038549 -0.000026974 0.000029316 -0.000118929 0.000002085 0.000000145 0.000027991 -0.000032505 0.000018446 0.000025874 0.000031855 -0.000014699 0.000003406 -0.000007615 0.000016977 0.000008626 0.000012194 0.000004532 -0.000050348 -0.000006886 -0.000036417 -0.000057325 0.000016172 0.000030159 0.000028016 -0.000000681 -0.000041230 0.000032136 -0.000025060 -0.000007920 0.000018405 0.000018300 -0.000018466 0.000061504 0.000004009 0.000016130 0.000011907 0.000138485 0.000022018 0.000008891 -0.000137001 -0.000030675 0.000031298 -0.000027077 0.000027539 0.000029216 0.000024471 -0.000018924 -0.000010361 0.000013958 -0.000000917 -0.000010193 -0.000018081 0.000012838 -0.000012762 -0.000015448 -0.000003157 -0.000018034 0.000013344 -0.000000308 -0.000000457 -0.000007263 -0.000003058 0.000023658 -0.000033867 -0.000003061 0.000015719 0.000016323 -0.000003850 0.000014572 -0.000016419 0.000003524 0.000023378 0.000035521 0.000002220 190.14049999999992 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,14,15,4,5,1,2,3/E:(2,3)(4,5)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:26N2N2N2NNC3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s1s2s6;s7s8;s7s9;s7;s1s3s4;s2s3s5;s8;s9;s11;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000029542 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.14049999999992 0 1 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,14,15,4,5,1,2,3/E:(2,3)(4,5)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:26N2N2N2NNC3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s1s2s6;s7s8;s7s9;s7;s1s3s4;s2s3s5;s8;s9;s11;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21592.inp" -scrdir="/scratch/" chk=000029542-Freq.chk nprocshared=8 mem=31GB #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 000029542 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 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 (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| 0.000145 0.000037 0.018855 0.006924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.700743e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 900.4560403677 172 404 172 53 53 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 0 190.14049999999992 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,14,15,4,5,1,2,3/E:(2,3)(4,5)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:26N2N2N2NNC3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s1s2s6;s7s8;s7s9;s7;s1s3s4;s2s3s5;s8;s9;s11;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.427330 0.000000 2.446293 2.446253 0.000000 2.341591 4.104360 2.341709 0.000000 4.104404 2.341559 2.341737 4.681267 0.000000 2.445842 2.445786 4.247421 4.787256 4.787170 0.000000 5.128936 5.128765 7.107159 7.414989 7.414704 2.859738 0.000000 2.844347 3.745135 5.116552 5.022896 6.056108 1.419438 2.463858 0.000000 3.745107 2.844075 5.116333 6.056062 5.022500 1.419452 2.463888 2.445694 0.000000 1.371724 1.371725 2.763229 3.567116 3.567114 1.484192 4.343930 2.521377 2.521274 0.000000 4.252794 4.898955 6.492074 6.404509 7.240274 2.453171 1.420620 1.408472 2.818431 3.813325 0.000000 4.898955 4.252489 6.491856 7.240297 6.404039 2.453126 1.420659 2.818377 1.408434 3.813207 2.436799 0.000000 6.613622 6.613161 8.625027 8.868430 8.867689 4.377665 1.518152 3.856157 3.855843 5.861829 2.557742 2.557293 0.000000 1.376208 2.733073 1.371381 1.371332 3.554448 3.681854 6.460822 4.219649 4.839587 2.318406 5.627888 6.104778 7.959215 0.000000 2.733119 1.376188 1.371376 3.554428 1.371330 3.681822 6.460688 4.839707 4.219362 2.318422 6.104864 5.627569 7.958838 2.297131 0.000000 2.466027 4.069506 4.902587 4.334178 6.244621 2.164243 3.461321 1.094098 3.428752 2.710093 2.187552 3.912290 4.743581 3.789548 4.927286 0.000000 4.069348 2.465666 4.902187 6.244364 4.333633 2.164258 3.461353 3.428751 1.094091 2.709926 3.912342 2.187527 4.743113 4.926989 3.789108 4.317504 0.000000 4.892354 5.871104 7.254134 6.852677 8.202150 3.444174 2.178282 2.171211 3.915401 4.690833 1.096980 3.432332 2.759618 6.256585 7.008169 2.520227 5.009276 0.000000 5.871072 4.892003 7.253826 8.202100 6.852080 3.444156 2.178339 3.915378 2.171180 4.690703 3.432353 1.097012 2.758868 7.008018 6.256177 5.009253 2.520191 4.340767 0.000000 7.245913 6.940385 9.097154 9.546113 9.097904 4.898595 2.180948 4.613928 4.112227 6.358317 3.432010 2.723275 1.104282 8.552185 8.308980 5.573300 4.830567 3.754575 2.515085 0.000000 6.940951 7.247402 9.098303 9.098176 9.548026 4.899502 2.181373 4.113562 4.614290 6.359331 2.724732 3.431921 1.104301 8.309651 8.553723 4.832018 5.573575 2.517103 3.753859 1.788490 0.000000 7.063948 7.061266 9.061873 9.292863 9.288399 4.870633 2.175189 4.346905 4.346517 6.326753 3.085487 3.085181 1.107835 8.398424 8.396111 5.192235 5.191360 3.193347 3.192831 1.780698 1.780675 0.000000 3.267558 4.691804 2.519147 1.016522 4.785019 5.693451 8.384122 6.017144 6.901089 4.382294 7.406595 8.138454 9.851205 2.068576 3.873919 5.349774 6.984175 7.868792 9.065563 10.505304 10.101112 10.271947 0.000000 2.508547 4.675978 3.263644 1.016442 5.573609 4.855877 7.253304 4.796464 6.220430 3.867882 6.108029 7.275855 8.641110 2.064373 4.358725 3.942039 6.575256 6.404715 8.298393 9.394238 8.763411 9.055093 1.776062 0.000000 4.675972 2.508483 3.263652 5.573585 1.016443 4.855704 7.252848 6.220342 4.795963 3.867829 7.275669 6.107415 8.640011 4.358711 2.064353 6.575381 3.941424 8.298266 6.403966 8.763491 9.396350 9.048767 5.754656 6.415320 0.000000 4.691900 3.267541 2.519232 4.785081 1.016521 5.693404 8.383888 6.901210 6.016770 4.382326 8.138507 7.406148 9.850551 3.874002 2.068597 6.984529 5.349226 9.065709 7.868195 10.100753 10.507225 10.267872 4.670400 5.754731 1.776058 0.000000 C10H11N5 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 0 190.14049999999992 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,14,15,4,5,1,2,3/E:(2,3)(4,5)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:26N2N2N2NNC3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s1s2s6;s7s8;s7s9;s7;s1s3s4;s2s3s5;s8;s9;s11;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4369518 0.3078194 0.2539231 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= 6328 NPrTT= 32733 LenC2= 5704 LenP2D= 19221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.32D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -660.347433734136 -660.413306772308 -0.065873038172 -660.596760669290 -0.183453896982 -660.600905744553 -0.004145075263 -660.605994363634 -0.005088619081 -660.607134790274 -0.001140426640 -660.607177394732 -0.000042604458 -660.607181827888 -0.000004433156 -660.607133375571 0.000048452316 -660.607133575481 -0.000000199910 -660.607133588721 -0.000000013240 -660.607133696883 -0.000000108162 -660.607133706208 -0.000000009326 -660.607133706352 -0.000000000144 -660.607133706430 -0.000000000078 -660.607133706414 0.000000000016 -660.607133706 16 6.574623809945e+02 -3.339671654425e+03 1.121146099356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383699. IVT= 110046 IEndB= 110046 NGot= 4160749568 MDV= 4049954642 LenX= 4049954642 LenY= 4049924617 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 4160749132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281474. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.79D-15 1.23D-09 XBig12= 5.34D+02 1.74D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 1.18D+02 2.27D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 5.93D-01 9.44D-02. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 5.67D-04 3.22D-03. 62 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 9.80D-08 3.70D-05. 10 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 8.20D-12 3.92D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 2.28D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 386 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.833 -0.003 162.581 -0.625 -0.076 62.659 414.157 -0.005 361.305 -1.126 -0.257 95.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT810.500S Wed May 3 04:52:43 2017 -14.01782 -14.01782 -13.99073 -13.98679 -13.98677 -10.00617 -10.00617 -9.97325 -9.91429 -9.90648 -9.89745 -9.89743 -9.89672 -9.89670 -9.89047 -0.94011 -0.87171 -0.84329 -0.79649 -0.77769 -0.77135 -0.70214 -0.66710 -0.63730 -0.59970 -0.58741 -0.54580 -0.52658 -0.52015 -0.49854 -0.47506 -0.44396 -0.43122 -0.42202 -0.40431 -0.39772 -0.39653 -0.37049 -0.36381 -0.36210 -0.33494 -0.33210 -0.32766 -0.30249 -0.30148 -0.28828 -0.28644 -0.22020 -0.21769 -0.20643 -0.20582 -0.20533 -0.20368 -0.07485 -0.03614 -0.02337 0.00061 0.06778 0.07176 0.07767 0.10044 0.10420 0.11091 0.11790 0.12558 0.14390 0.15514 0.16101 0.16803 0.16868 0.17219 0.18172 0.19190 0.20098 0.21362 0.22185 0.24339 0.24554 0.25301 0.25753 0.26379 0.27017 0.28212 0.28464 0.29979 0.31414 0.32343 0.33486 0.34317 0.34675 0.35341 0.35582 0.36543 0.37530 0.37784 0.38885 0.39660 0.39792 0.41085 0.41703 0.42214 0.42801 0.43824 0.43861 0.44877 0.45293 0.45804 0.49693 0.50409 0.51515 0.53232 0.54112 0.54426 0.56460 0.58470 0.59460 0.61927 0.62952 0.64351 0.64728 0.65992 0.68450 0.71312 0.71355 0.72696 0.76324 0.78018 0.79988 0.80992 0.85778 0.87091 0.88555 0.91170 0.92337 0.93075 0.93151 0.95267 0.98304 0.98846 1.02047 1.05463 1.05985 1.08790 1.09214 1.09343 1.17361 1.19067 1.22689 1.26398 1.28358 1.29788 1.34624 1.38557 1.39545 1.44485 1.49277 1.55054 22.31177 22.44480 22.45987 22.51749 22.58665 22.59222 22.65082 22.69965 22.72678 22.79712 31.45025 31.45916 31.51662 31.53873 31.59523 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 N N N N N C C C C C C C C C C H H H H H H H H H H H -0.127982 -0.128012 -0.118316 -0.583095 -0.583096 0.298118 0.447899 -0.352378 -0.352362 0.034308 -0.389699 -0.389650 -0.810211 0.019426 0.019436 0.272068 0.272092 0.228410 0.228367 0.225609 0.225617 0.236719 0.331240 0.332126 0.332126 0.331238 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 N N N N N C C C C C C C C C C -0.127982 -0.128012 -0.118316 0.080272 0.080268 0.298118 0.447899 -0.080310 -0.080270 0.034308 -0.161288 -0.161283 -0.122266 0.019426 0.019436 0.00000 4.10743438e-01 3.75831894e-04 2.81897997e-02 2.42833043e+02 -3.07371753e-03 1.62580585e+02 -6.25482713e-01 -7.63249795e-02 6.26593696e+01 -7.4230 -5.0559 -0.0009 -0.0008 -0.0005 7.9456 13.7542 46.3452 63.3935 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 13.1260 46.3026 63.3935 106.9043 159.3793 182.9610 187.5423 259.4824 289.7481 310.1647 334.1692 375.6327 408.6298 474.0428 477.4123 495.1301 517.9740 548.3865 548.6005 565.3982 566.1437 614.9023 637.5533 682.3206 715.1113 740.8202 784.4052 805.6991 853.0671 861.8322 868.5044 908.3722 980.8560 987.6097 989.1901 994.3935 998.1446 1014.8679 1046.3495 1114.7558 1127.7172 1163.4339 1189.2956 1221.5450 1250.1201 1301.7834 1365.1834 1379.0415 1395.4491 1402.7561 1416.7052 1471.0771 1472.1916 1476.3519 1501.8623 1515.5975 1520.2369 1581.3960 1595.8993 1618.9229 1628.7578 2973.2468 3054.4631 3084.4848 3121.3961 3124.1335 3164.1900 3168.0008 3555.4532 3557.1015 3716.7781 3717.0286 1.0163 3.9085 4.6882 4.4668 5.2236 7.9989 5.3335 4.5999 3.3182 4.5999 3.3380 2.8583 2.8904 1.1979 1.6145 1.8334 3.5537 1.0596 1.0277 7.3399 6.6069 5.6479 6.9692 4.7939 11.6531 3.2361 4.8893 5.3854 1.7612 1.2481 5.0847 9.6767 1.7087 2.2566 1.3767 2.4977 1.3679 2.4982 1.5800 1.2883 2.4357 2.0058 1.4786 2.8893 6.0356 1.3121 4.3750 5.0438 1.2257 5.5899 3.5744 1.1183 1.0781 4.6709 2.6528 4.4180 2.4740 6.2250 1.4611 3.3180 2.8732 1.0388 1.0944 1.0999 1.0896 1.0898 1.0935 1.0951 1.0439 1.0444 1.1058 1.1058 0.0001 0.0049 0.0111 0.0301 0.0782 0.1578 0.1105 0.1825 0.1641 0.2607 0.2196 0.2376 0.2844 0.1586 0.2168 0.2648 0.5618 0.1877 0.1822 1.3824 1.2477 1.2582 1.6690 1.3150 3.5111 1.0464 1.7725 2.0597 0.7551 0.5462 2.2597 4.7044 0.9686 1.2968 0.7937 1.4551 0.8029 1.5160 1.0192 0.9432 1.8251 1.5997 1.2322 2.5402 5.5574 1.3101 4.8041 5.6515 1.4063 6.4807 4.2268 1.4259 1.3766 5.9983 3.5254 5.9792 3.3687 9.1721 2.1925 5.1236 4.4909 5.4107 6.0161 6.1653 6.2547 6.2667 6.4505 6.4755 7.7751 7.7857 9.0007 9.0015 0.5618 0.0060 3.0440 1.3925 0.0286 0.0000 12.6745 0.9479 0.5621 7.7525 8.8623 2.0851 0.0284 0.0002 218.7345 396.8149 0.8256 7.9501 0.0091 3.1315 11.5893 0.1207 1.0485 0.0155 0.0001 1.8365 1.7702 73.3015 21.0692 0.0043 8.9075 7.1170 0.1874 0.8603 5.0553 0.6538 0.0022 9.5839 25.0432 14.4530 0.3283 13.7652 33.6392 0.7591 9.7428 0.5174 0.1648 276.6055 8.0874 8.1317 4.7719 1.3392 28.7566 602.1185 242.3596 551.1437 12.4587 0.4534 653.2938 243.8629 88.2354 37.4429 24.1691 17.5113 22.5082 22.1393 8.4344 3.7630 140.2456 74.2360 21.8557 69.3737 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.27 0.50 0.00 0.27 -0.50 0.00 -0.60 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 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