Gaussian 09 GINC-KIMIK2081 CBGUSER 000115103 EM64L-G09RevD.01 22-Aug-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 202.1511999999999 0 1 AuxInfo=1/0/N:14,13,16,15,12,8,11,9,7,6,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:27NN2N2N2NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s3s7;s1s2s5;s4s9;s8s11;s1;s8;s3;s4s15;s12;s13;s13;s13;s14;s14;s14;s5;s5;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24632.inp" -scrdir="/scratch/" chk=000115103.chk nprocshared=4 mem=3GB #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 000115103 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 14 14 14 14 14 12 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 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 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 11 12 13 13 13 14 14 14 15 15 16 6 10 13 7 10 9 15 11 16 10 24 25 7 8 9 12 14 11 12 17 18 19 20 21 22 23 16 26 27 1.3708 1.3668 1.4473 1.3775 1.3141 1.3509 1.3444 1.3448 1.3501 1.3542 1.0127 1.0155 1.3905 1.3926 1.4079 1.402 1.492 1.4055 1.3945 1.0899 1.0888 1.0916 1.0925 1.0939 1.0958 1.0934 1.375 1.0827 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 6 10 7 9 11 10 10 24 1 1 7 2 2 6 6 6 12 3 3 7 1 1 2 4 4 9 8 8 11 1 1 1 18 18 19 8 8 8 21 21 22 3 3 16 4 4 15 1 1 1 2 3 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 14 14 14 15 15 15 16 16 16 10 13 13 10 15 16 24 25 25 7 8 8 6 9 9 12 14 14 7 11 11 2 5 5 9 12 12 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 16 26 26 15 27 27 107.7439 126.1523 126.1038 105.1051 115.9765 117.6435 125.1855 120.3192 114.4712 104.5529 132.3773 123.0698 110.6779 130.6532 118.6688 116.7762 123.9735 119.2503 116.8025 123.0774 120.1201 111.9202 119.5901 128.4897 119.342 121.8383 118.8198 122.5452 119.1652 118.2895 112.2201 108.7758 108.2777 106.9847 109.2118 111.4021 110.5324 111.4429 111.0941 107.0722 110.0913 106.4563 121.7549 116.2341 122.011 122.2057 115.9306 121.8637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 10 10 13 13 6 6 13 13 6 6 6 10 10 10 10 10 7 7 15 15 9 9 16 16 11 11 24 24 25 25 1 1 8 8 1 1 7 7 2 2 6 6 6 6 14 14 6 6 6 12 12 12 3 3 7 7 4 4 9 9 3 3 26 26 1 1 1 1 1 1 1 1 1 1 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 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 6 6 6 6 10 10 10 10 13 13 13 13 13 13 7 7 10 10 9 9 15 15 11 11 16 16 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 7 8 7 8 2 5 2 5 18 19 20 18 19 20 6 9 1 5 7 11 16 26 9 12 15 27 1 2 1 2 2 9 2 9 12 14 12 14 3 11 3 11 11 17 11 17 21 22 23 21 22 23 4 12 4 12 8 17 8 17 4 27 4 27 0.0099 -179.977 -179.996 0.017 0.0007 -179.9858 -179.9933 0.0201 -169.1235 -50.949 70.2615 10.8695 129.044 -109.7455 0.0176 179.9573 -0.0112 179.9739 179.9774 -0.0338 0.0234 -179.9882 0.0046 179.9943 -0.0145 179.9904 2.3217 -177.6623 -179.5669 0.4491 -0.0171 -179.9649 179.9713 0.0235 179.9751 -0.0161 -0.0098 179.999 0.0259 -179.9633 179.9615 -0.0277 0.0003 -179.9312 179.992 0.0605 68.7003 -172.3591 -53.8228 -111.2907 7.6499 126.1861 0.0205 -179.9696 -179.991 0.0189 -179.9949 -0.0628 -0.0051 179.927 0.0002 179.995 -179.9875 0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6485 LenP2D= 22238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.72D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00248 0.00546 0.01011 0.01618 0.01870 0.02064 0.02099 0.02108 0.02124 0.02170 0.02188 0.02303 0.02381 0.02399 0.02412 0.02415 0.02555 0.02652 0.03193 0.07104 0.07348 0.07394 0.07904 0.13188 0.15763 0.15991 0.15999 0.16005 0.16010 0.16058 0.16108 0.16328 0.16379 0.17016 0.22062 0.22511 0.23561 0.24240 0.24553 0.24803 0.25015 0.25026 0.25690 0.27070 0.30147 0.33426 0.34174 0.34326 0.34465 0.34748 0.34813 0.34864 0.35297 0.35641 0.35722 0.38141 0.39131 0.40533 0.41667 0.43597 0.44863 0.45225 0.45924 0.46092 0.46476 0.49115 0.49502 0.50884 0.51523 0.53243 0.55287 0.55593 0.57699 0.62385 RFO step: Lambda=-1.00746940D-07. 1 2 3 0.00118521 0.00000140 0.00000000 0.00000250 0.00000226 0.00000226 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.68214 2.65694 2.77015 2.65153 2.54432 2.61615 2.55199 2.62728 2.55065 2.61580 1.92081 1.92362 2.70680 2.70515 2.70610 2.64814 2.87139 2.75228 2.70495 2.06869 2.08757 2.07553 2.09129 2.09255 2.08319 2.08930 2.70766 2.07147 2.07142 1.85336 2.25959 2.16863 1.82066 2.02729 2.03387 2.12370 2.01297 2.05984 1.82462 2.30539 2.15299 1.94451 2.24364 2.09489 2.02781 2.16395 2.09142 2.12361 2.12024 2.03933 1.98125 2.13330 2.16763 2.10533 2.06805 2.10979 2.14130 2.10142 2.04046 1.90300 1.92554 1.95812 1.87721 1.90342 1.89470 1.95524 1.92153 1.95812 1.86855 1.87929 1.87711 2.14197 2.03820 2.10301 2.13766 2.04116 2.10437 -0.02505 3.09535 3.05671 -0.10608 0.01947 3.11465 -3.06624 0.02894 -2.53965 -0.48176 1.63315 0.53241 2.59030 -1.57797 -0.01254 -3.13558 -0.00447 -3.09859 -3.14146 0.00158 -0.00224 3.13968 -0.00199 -3.13731 0.00140 -3.14062 0.52508 -2.66797 -3.06075 0.02939 0.02398 -3.13437 -3.09878 0.02605 -3.13771 0.00223 -0.02068 3.11926 -0.03095 3.10926 3.13060 -0.01238 0.00279 3.14105 -3.13722 0.00103 1.22625 -2.97977 -0.88996 -1.91705 0.16012 2.24993 0.00054 3.13570 -3.13967 -0.00451 -3.13835 0.00647 0.00954 -3.12883 0.00079 -3.14036 -3.14115 0.00089 -0.00001 -0.00001 -0.00004 0.00004 -0.00004 -0.00005 -0.00002 -0.00003 0.00001 0.00008 0.00000 0.00002 -0.00006 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00020 0.00002 -0.00011 -0.00003 0.00005 0.00006 -0.00005 0.00003 0.00005 0.00006 0.00003 0.00015 -0.00002 -0.00002 -0.00002 0.00006 0.00017 0.00001 0.00001 -0.00002 0.00007 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00016 0.00005 -0.00002 0.00001 -0.00022 -0.00018 -0.00018 0.00000 0.00000 0.00002 -0.00001 0.00005 -0.00004 0.00003 -0.00004 0.00001 0.00004 -0.00004 0.00000 -0.00004 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00005 0.00002 -0.00001 0.00000 -0.00007 0.00006 0.00000 -0.00006 -0.00002 0.00005 0.00005 -0.00001 -0.00002 0.00003 -0.00007 0.00004 0.00000 -0.00002 0.00002 -0.00041 0.00068 0.00110 0.00219 0.00039 0.00026 -0.00101 -0.00114 -0.00227 -0.00235 -0.00235 -0.00052 -0.00060 -0.00060 -0.00010 -0.00035 -0.00018 -0.00005 0.00004 -0.00002 -0.00005 -0.00003 -0.00003 -0.00001 -0.00004 0.00001 0.00191 0.00176 0.00038 0.00023 0.00033 0.00056 -0.00064 -0.00041 -0.00093 -0.00091 0.00034 0.00035 0.00045 0.00051 0.00018 0.00023 -0.00010 -0.00013 -0.00012 -0.00015 0.00064 0.00066 0.00065 0.00065 0.00067 0.00067 0.00007 0.00004 0.00001 -0.00001 -0.00007 -0.00005 -0.00005 -0.00002 0.00009 0.00004 0.00006 0.00001 0.00002 -0.00009 -0.00014 0.00010 -0.00002 -0.00006 -0.00005 0.00000 -0.00001 0.00019 0.00002 0.00005 -0.00012 0.00004 0.00000 0.00002 -0.00003 -0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00004 -0.00007 0.00013 0.00002 -0.00001 -0.00008 -0.00031 -0.00025 0.00005 0.00003 -0.00007 -0.00012 0.00000 0.00012 -0.00003 0.00005 -0.00002 0.00003 0.00000 -0.00004 -0.00013 0.00008 0.00005 0.00000 0.00003 -0.00004 0.00006 0.00007 -0.00013 -0.00021 -0.00002 0.00018 0.00006 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00004 -0.00001 0.00007 -0.00005 -0.00001 0.00004 -0.00003 0.00035 0.00034 0.00126 0.00125 -0.00049 -0.00049 -0.00134 -0.00134 -0.00120 -0.00126 -0.00113 -0.00014 -0.00020 -0.00007 -0.00015 -0.00007 0.00039 0.00039 -0.00007 0.00003 0.00013 0.00005 0.00001 -0.00010 0.00015 -0.00004 0.00207 0.00207 0.00046 0.00046 -0.00014 -0.00021 -0.00013 -0.00020 0.00024 0.00017 0.00023 0.00016 0.00003 -0.00006 0.00012 0.00003 -0.00009 0.00002 -0.00002 0.00009 -0.00025 -0.00030 -0.00025 -0.00032 -0.00037 -0.00032 -0.00010 0.00001 -0.00001 0.00010 0.00004 -0.00007 -0.00007 -0.00018 -0.00024 -0.00004 -0.00015 0.00005 -0.00011 0.00011 -0.00012 -0.00001 -0.00005 -0.00001 0.00001 -0.00004 0.00002 0.00024 0.00009 0.00008 0.00004 0.00002 -0.00002 0.00000 0.00003 0.00008 0.00001 0.00000 -0.00008 0.00002 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00007 -0.00002 0.00008 0.00018 0.00001 0.00001 -0.00030 -0.00050 -0.00045 0.00005 0.00002 -0.00005 -0.00013 0.00005 0.00008 0.00000 0.00001 -0.00001 0.00007 -0.00004 -0.00004 -0.00017 0.00007 0.00009 0.00002 0.00002 -0.00003 0.00005 0.00003 -0.00008 -0.00019 -0.00004 0.00017 -0.00001 0.00003 0.00003 -0.00007 -0.00002 0.00005 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00006 0.00102 0.00236 0.00344 -0.00010 -0.00023 -0.00235 -0.00248 -0.00347 -0.00361 -0.00348 -0.00065 -0.00080 -0.00067 -0.00024 -0.00042 0.00021 0.00034 -0.00003 0.00001 0.00008 0.00002 -0.00002 -0.00011 0.00011 -0.00003 0.00398 0.00383 0.00085 0.00070 0.00019 0.00035 -0.00077 -0.00061 -0.00069 -0.00074 0.00057 0.00051 0.00048 0.00045 0.00029 0.00026 -0.00020 -0.00011 -0.00014 -0.00006 0.00039 0.00035 0.00040 0.00034 0.00030 0.00035 -0.00004 0.00006 0.00000 0.00009 -0.00003 -0.00011 -0.00012 -0.00020 -0.00015 0.00000 -0.00009 0.00006 2.68203 2.65705 2.77003 2.65152 2.54427 2.61614 2.55200 2.62724 2.55067 2.61604 1.92090 1.92370 2.70683 2.70518 2.70608 2.64813 2.87142 2.75236 2.70496 2.06869 2.08749 2.07555 2.09134 2.09255 2.08318 2.08928 2.70764 2.07147 2.07142 1.85343 2.25957 2.16871 1.82084 2.02730 2.03388 2.12340 2.01247 2.05939 1.82467 2.30541 2.15293 1.94438 2.24369 2.09497 2.02781 2.16396 2.09141 2.12368 2.12021 2.03929 1.98108 2.13337 2.16772 2.10535 2.06807 2.10976 2.14135 2.10145 2.04038 1.90281 1.92550 1.95830 1.87720 1.90345 1.89473 1.95517 1.92151 1.95817 1.86857 1.87929 1.87713 2.14199 2.03820 2.10299 2.13764 2.04118 2.10436 -0.02510 3.09637 3.05907 -0.10264 0.01937 3.11443 -3.06859 0.02646 -2.54312 -0.48536 1.62967 0.53175 2.58950 -1.57864 -0.01279 -3.13600 -0.00426 -3.09825 -3.14149 0.00159 -0.00216 3.13971 -0.00202 -3.13742 0.00151 -3.14065 0.52905 -2.66415 -3.05990 0.03009 0.02417 -3.13403 -3.09955 0.02544 -3.13840 0.00149 -0.02011 3.11977 -0.03046 3.10971 3.13089 -0.01212 0.00260 3.14094 -3.13736 0.00098 1.22664 -2.97941 -0.88956 -1.91672 0.16041 2.25027 0.00050 3.13576 -3.13967 -0.00442 -3.13838 0.00636 0.00941 -3.12903 0.00064 -3.14036 -3.14124 0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000017 0.006708 0.001185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.998043e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 11 12 13 13 13 14 14 14 15 15 16 6 10 13 7 10 9 15 11 16 10 24 25 7 8 9 12 14 11 12 17 18 19 20 21 22 23 16 26 27 1.4193 1.406 1.4659 1.4031 1.3464 1.3844 1.3505 1.3903 1.3497 1.3842 1.0164 1.0179 1.4324 1.4315 1.432 1.4013 1.5195 1.4564 1.4314 1.0947 1.1047 1.0983 1.1067 1.1073 1.1024 1.1056 1.4328 1.0962 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 6 10 7 9 11 10 10 24 1 1 7 2 2 6 6 6 12 3 3 7 1 1 2 4 4 9 8 8 11 1 1 1 18 18 19 8 8 8 21 21 22 3 3 16 4 4 15 1 1 1 2 3 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 14 14 14 15 15 15 16 16 16 10 13 13 10 15 16 24 25 25 7 8 8 6 9 9 12 14 14 7 11 11 2 5 5 9 12 12 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 16 26 26 15 27 27 106.1898 129.4647 124.2535 104.3162 116.1552 116.5324 121.6793 115.3348 118.02 104.5428 132.0891 123.3571 111.4124 128.551 120.0284 116.1849 123.9854 119.8296 121.6739 121.4809 116.8452 113.5171 122.229 124.196 120.6265 118.4904 120.8821 122.6873 120.4027 116.9097 109.0341 110.3253 112.1923 107.5562 109.058 108.5582 112.0268 110.0955 112.192 107.0601 107.6753 107.5503 122.7261 116.7803 120.4937 122.4788 116.9498 120.5714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 10 10 13 13 6 6 13 13 6 6 6 10 10 10 10 10 7 7 15 15 9 9 16 16 11 11 24 24 25 25 1 1 8 8 1 1 7 7 2 2 6 6 6 6 14 14 6 6 6 12 12 12 3 3 7 7 4 4 9 9 3 3 26 1 1 1 1 1 1 1 1 1 1 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 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 6 6 6 6 10 10 10 10 13 13 13 13 13 13 7 7 10 10 9 9 15 15 11 11 16 16 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 7 8 7 8 2 5 2 5 18 19 20 18 19 20 6 9 1 5 7 11 16 26 9 12 15 27 1 2 1 2 2 9 2 9 12 14 12 14 3 11 3 11 11 17 11 17 21 22 23 21 22 23 4 12 4 12 8 17 8 17 4 27 4 -1.435 177.3505 175.1367 -6.0778 1.1156 178.4565 -175.6825 1.6583 -145.5113 -27.6026 93.5728 30.5046 148.4134 -90.4113 -0.7188 -179.6555 -0.256 -177.5363 -179.9926 0.0907 -0.1284 179.8906 -0.1143 -179.7546 0.0804 -179.9442 30.0846 -152.8636 -175.368 1.6838 1.374 -179.5864 -177.547 1.4926 -179.7774 0.1279 -1.1849 178.7204 -1.7731 178.1473 179.3702 -0.7094 0.16 179.9687 -179.7495 0.0592 70.2589 -170.7281 -50.9908 -109.839 9.1739 128.9112 0.0307 179.6624 -179.8898 -0.2582 -179.8143 0.3706 0.5464 -179.2687 0.045 -179.9295 -179.9746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1511999999999 AuxInfo=1/0/N:14,13,16,15,12,8,11,9,7,6,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:27NN2N2N2NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s3s7;s1s2s5;s4s9;s8s11;s1;s8;s3;s4s15;s12;s13;s13;s13;s14;s14;s14;s5;s5;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.221702 0.000000 4.525814 2.918907 0.000000 5.463359 4.898802 2.802079 0.000000 2.351626 2.403283 5.319324 7.129124 0.000000 1.370826 2.276800 3.617882 4.125087 3.490717 0.000000 2.184164 1.377529 2.349969 3.659406 3.470057 1.390499 0.000000 2.528175 3.603247 4.176049 3.683900 4.818495 1.392555 2.446604 0.000000 3.517759 2.531168 1.350892 2.374137 4.828803 2.407094 1.407912 2.826628 0.000000 1.366820 1.314060 4.164081 5.788825 1.354230 2.211201 2.137232 3.586394 3.523543 0.000000 4.122962 3.765004 2.423396 1.344849 5.877008 2.780304 2.437963 2.452222 1.405504 4.525289 0.000000 3.717288 4.145955 3.669344 2.394098 5.844438 2.379857 2.784224 1.401951 2.410299 4.520186 1.394460 0.000000 1.447277 3.612410 5.948242 6.596058 2.888348 2.512885 3.598367 3.166311 4.866866 2.508800 5.256547 4.543024 0.000000 3.158234 4.815811 5.667771 4.890075 5.491359 2.547007 3.831785 1.491979 4.317828 4.463909 3.799687 2.497111 3.101372 0.000000 5.744548 4.261079 1.344393 2.385802 6.662871 4.692416 3.564529 4.954677 2.285441 5.490155 2.707001 4.099640 7.131265 6.407067 0.000000 6.129880 5.072831 2.375668 1.350062 7.445068 4.891485 4.068031 4.757233 2.660123 6.169076 2.305661 3.604759 7.404151 6.082846 1.375013 0.000000 4.651060 5.234732 4.554139 2.626791 6.862245 3.372476 3.874060 2.154657 3.391379 5.558803 2.138434 1.089880 5.287274 2.685016 4.749002 3.967758 0.000000 2.114709 3.948468 6.579958 7.520104 2.508906 3.398417 4.270160 4.211152 5.625422 2.673652 6.175790 5.565253 1.088822 4.161986 7.832037 8.235539 6.346388 0.000000 2.074411 4.211612 6.280931 6.608290 3.710916 2.765864 3.982319 3.064087 5.117103 3.241369 5.306579 4.432266 1.091594 2.696161 7.382580 7.520080 5.043467 1.752571 0.000000 2.068802 4.148305 6.319034 6.769266 3.512290 2.877238 4.019526 3.293020 5.196878 3.131356 5.460864 4.648090 1.092501 3.015367 7.449254 7.639477 5.296382 1.778189 1.804300 0.000000 3.288377 5.078252 6.142768 5.494478 5.506232 2.926839 4.224327 2.137167 4.820324 4.596758 4.397988 3.164280 3.003189 1.093902 6.929636 6.655599 3.352188 3.944642 2.246224 3.186607 0.000000 4.214639 5.710707 6.138637 4.844029 6.559016 3.441190 4.594204 2.149928 4.803601 5.485401 3.982843 2.589899 4.178028 1.095817 6.683903 6.138182 2.312392 5.232343 3.730936 3.989380 1.761041 0.000000 3.115672 4.976064 6.155489 5.605067 5.318435 2.842299 4.170685 2.143782 4.834570 4.440815 4.473537 3.258524 2.762628 1.093413 6.981381 6.748503 3.501787 3.789067 2.591444 2.318368 1.792744 1.753630 0.000000 2.637830 3.322309 6.235603 7.849924 1.012740 3.955302 4.227836 5.162290 5.625614 2.107166 6.552364 6.333225 2.625573 5.573600 7.572743 8.275480 7.287856 1.913399 3.453570 3.205345 5.498173 6.661173 5.272951 0.000000 3.274958 2.688996 5.465757 7.582387 1.015463 4.273461 3.968756 5.646309 5.219609 2.062406 6.406004 6.554621 3.903757 6.433046 6.798516 7.729978 7.607917 3.468970 4.706186 4.497675 6.464716 7.485474 6.289096 1.705523 0.000000 6.591302 4.878162 2.065509 3.371307 7.235354 5.639088 4.413246 6.003749 3.256877 6.167829 3.789638 5.181952 8.011279 7.468403 1.082655 2.154306 5.818872 8.639508 8.311581 8.354553 7.972852 7.765017 8.018908 8.192532 7.231869 0.000000 7.200818 6.139849 3.361739 2.067485 8.520500 5.942375 5.150959 5.704825 3.743052 7.250474 3.267984 4.458021 8.454333 6.955104 2.153143 1.083067 4.624526 9.303337 8.536022 8.665149 7.534170 6.891108 7.646146 9.357174 8.782103 2.520662 0.000000 1.0372402 0.4318919 0.3061325 -9.99944 -9.95682 -9.93267 -9.92713 -9.92583 -9.92325 -9.92243 -9.92020 -9.91660 -9.90029 -9.88996 -0.97631 -0.90186 -0.85635 -0.83801 -0.82288 -0.77809 -0.71413 -0.69245 -0.67056 -0.64411 -0.61069 -0.58118 -0.56391 -0.54557 -0.51135 -0.50428 -0.47495 -0.46125 -0.45626 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1.23178 1.31260 1.35781 1.38076 1.40495 1.42786 1.51220 1.54242 1.57070 22.30203 22.41542 22.48394 22.52690 22.59903 22.63213 22.64925 22.65477 22.72208 22.74673 22.84856 31.45423 31.51372 31.55112 31.58029 31.59022 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 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AuxInfo=1/0/N:14,13,16,15,12,8,11,9,7,6,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:27NN2N2N2NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s3s7;s1s2s5;s4s9;s8s11;s1;s8;s3;s4s15;s12;s13;s13;s13;s14;s14;s14;s5;s5;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302241 0.000000 4.708101 3.034665 0.000000 5.586817 5.012559 2.887717 0.000000 2.443096 2.413246 5.441016 7.262925 0.000000 1.419330 2.342635 3.757390 4.196543 3.587652 0.000000 2.255480 1.403127 2.459507 3.744965 3.518084 1.432376 0.000000 2.605273 3.703967 4.320937 3.727837 4.962806 1.431505 2.521073 0.000000 3.620511 2.554180 1.384408 2.473313 4.881120 2.480984 1.432009 2.936617 0.000000 1.405992 1.346395 4.308086 5.905321 1.384222 2.259229 2.171595 3.673564 3.575907 0.000000 4.197306 3.811745 2.478650 1.390297 5.953491 2.807186 2.460803 2.485797 1.456444 4.579455 0.000000 3.787770 4.224587 3.780965 2.424953 5.958147 2.404857 2.838242 1.401334 2.512014 4.590749 1.431397 0.000000 1.465899 3.693112 6.156624 6.768197 2.969771 2.609257 3.698379 3.313344 5.013088 2.538859 5.389009 4.681323 0.000000 3.238817 4.940538 5.839858 4.949361 5.672990 2.605709 3.930422 1.519472 4.455723 4.570518 3.866625 2.528012 3.267923 0.000000 5.904956 4.377981 1.350457 2.439639 6.788040 4.800489 3.656631 5.053876 2.321327 5.627982 2.740434 4.171607 7.321919 6.529748 0.000000 6.275076 5.203716 2.443139 1.349745 7.588247 4.979426 4.164381 4.815587 2.735587 6.307642 2.330506 3.638747 7.586552 6.155523 1.432832 0.000000 4.740334 5.319103 4.636067 2.601675 6.997791 3.414680 3.931843 2.171357 3.479631 5.644376 2.160007 1.094702 5.459993 2.736828 4.779947 3.944036 0.000000 2.103678 3.961689 6.672253 7.568865 2.632453 3.408984 4.272185 4.266978 5.649536 2.683537 6.186568 5.594993 1.104694 4.269086 7.902210 8.294900 6.412117 0.000000 2.115104 4.367732 6.486723 6.682812 3.953410 2.796633 4.082029 3.060029 5.240816 3.378406 5.356163 4.437269 1.098324 2.642593 7.545520 7.631544 5.061269 1.777255 0.000000 2.144543 4.249500 6.701543 7.242605 3.381749 3.186307 4.274206 3.755122 5.557904 3.094301 5.883202 5.116193 1.106662 3.525669 7.851249 8.087596 5.829332 1.800950 1.790170 0.000000 3.403708 5.255572 6.351233 5.569749 5.742557 3.019847 4.362318 2.190213 4.987693 4.756374 4.484676 3.210150 3.164846 1.107331 7.083245 6.750715 3.407817 3.989036 2.259111 3.627067 0.000000 4.294588 5.821449 6.281973 4.871949 6.734032 3.491088 4.678710 2.162188 4.927533 5.584250 4.036774 2.607732 4.355367 1.102374 6.774214 6.172977 2.354974 5.358755 3.691249 4.525448 1.776978 0.000000 3.171053 5.088952 6.349372 5.703673 5.480689 2.901684 4.272217 2.190943 4.985774 4.523746 4.567842 3.320819 2.917894 1.105609 7.134743 6.860325 3.591222 3.976767 2.445155 2.836232 1.786614 1.781191 0.000000 2.738576 3.295011 6.321382 7.966614 1.016450 4.059144 4.257993 5.326954 5.661297 2.104054 6.620937 6.455084 2.783038 5.800628 7.658728 8.386989 7.442875 2.317456 3.833201 2.946712 5.845532 6.875363 5.434356 0.000000 3.323457 2.583946 5.442251 7.593936 1.017935 4.290881 3.905337 5.711170 5.136404 2.039153 6.362683 6.569378 3.980766 6.558500 6.786428 7.745429 7.642258 3.601976 4.942184 4.380633 6.652636 7.596952 6.416824 1.743991 0.000000 6.793675 5.040510 2.087898 3.421225 7.403931 5.781897 4.540813 6.127668 3.310447 6.354249 3.836421 5.267690 8.237155 7.613880 1.096174 2.201958 5.854849 8.750431 8.521294 8.768039 8.152822 7.870037 8.198243 8.312509 7.265844 0.000000 7.359278 6.282071 3.424414 2.089118 8.675075 6.044413 5.260520 5.776047 3.831508 7.401886 3.319898 4.510864 8.651782 7.037489 2.202769 1.096147 4.616768 9.373656 8.655871 9.141225 7.634497 6.935030 7.770152 9.479291 8.806515 2.546591 0.000000 0.9837805 0.4138097 0.2925213 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6443 LenP2D= 21982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.15D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -698.370571671125 -698.415741981866 -0.045170310742 -698.549406894017 -0.133664912151 -698.558180823551 -0.008773929535 -698.590025975735 -0.031845152184 -698.591925146270 -0.001899170535 -698.592167783669 -0.000242637399 -698.592201548045 -0.000033764376 -698.592207676669 -0.000006128623 -698.592395525340 -0.000187848671 -698.592395587087 -0.000000061747 -698.592395777845 -0.000000190758 -698.592395893845 -0.000000115999 -698.592395905687 -0.000000011843 -698.592395907171 -0.000000001484 -698.592395907289 -0.000000000118 -698.592395907287 0.000000000001 -698.592395907291 -0.000000000003 -698.592395907 18 6.967741269566e+02 -3.745290462311e+03 1.290758634611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.82435366e+00 -7.52196197e-01 6.76868553e-03 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.032549157 -0.020010741 -0.003409173 0.021394616 0.038483508 0.000135807 0.012026425 0.022517753 0.000059358 0.035128413 -0.014175364 0.000020394 -0.022675882 0.029987845 -0.000002808 0.002719006 -0.008407595 -0.000085453 0.007458894 0.001934123 -0.000285462 0.023385006 -0.019347736 0.001154374 -0.017570847 0.035108351 0.000026140 -0.013260891 -0.001453890 0.000666585 -0.004576682 -0.002330804 -0.000325249 -0.016724130 -0.027352703 0.000036776 0.002619085 -0.004701380 0.000655096 -0.000184621 -0.008506041 0.001690987 -0.011792571 0.033771112 -0.000031299 0.015796742 -0.037025899 0.000033942 0.002171077 -0.002622928 0.000219175 -0.005530184 0.004596581 -0.000749212 -0.003590449 -0.007273443 -0.001559992 -0.007239907 -0.007321439 0.003993150 -0.007180762 -0.003361155 -0.004802183 0.003755991 -0.002511703 -0.000355852 -0.007787963 -0.001899401 0.002650676 0.002005480 -0.005367559 0.000517525 0.007191736 0.000566978 -0.000236596 0.006102054 0.006884791 -0.000014863 0.008909521 -0.000181263 -0.000001843 0.038483508 0.013347329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -698.617584823290 -698.617615309781 -0.000030486490 -698.617614945706 0.000000364075 -698.617615442552 -0.000000496846 -698.617615462263 -0.000000019711 -698.617615470336 -0.000000008074 -698.617615470822 -0.000000000485 -698.617615470880 -0.000000000058 -698.617615470870 0.000000000010 -698.617615471 9 6.953684312042e+02 -3.697079216094e+03 1.267543896441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -14.065205 -14.029678 -14.001594 -13.999305 -13.980585 -10.003133 -9.958679 -9.946963 -9.939388 -9.937935 -9.932109 -9.931324 -9.931052 -9.928901 -9.906992 -9.899027 -0.951357 -0.886962 -0.847899 -0.826756 -0.817031 -0.767454 -0.704648 -0.684331 -0.661372 -0.637984 -0.600204 -0.575161 -0.556317 -0.537064 -0.501904 -0.498166 -0.471783 -0.457410 -0.440991 -0.440492 -0.427187 -0.406975 -0.396972 -0.389429 -0.382893 -0.377563 -0.373292 -0.362191 -0.352871 -0.335348 -0.322918 -0.301862 -0.292070 -0.264193 -0.242316 -0.231659 -0.216923 -0.207104 -0.180595 -0.177131 -0.085009 -0.046232 -0.017742 0.022661 0.032455 0.043417 0.062529 0.072355 0.091100 0.097065 0.111847 0.116448 0.134418 0.136702 0.142860 0.146132 0.149470 0.152774 0.157517 0.169225 0.187194 0.190891 0.205431 0.210617 0.217732 0.229113 0.231840 0.243512 0.261435 0.269934 0.272634 0.273324 0.279756 0.296350 0.305415 0.318446 0.324283 0.331734 0.337871 0.338219 0.340495 0.350990 0.353885 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15915 0.83107 0.82074 0.71226 0.96492 0.96226 1.16739 0.08798 0.09408 0.42843 1.15977 0.83029 0.88525 0.76382 0.89739 1.09856 0.92478 -0.07070 0.24993 0.30207 1.15983 0.83021 0.89605 0.76346 0.97361 1.12656 0.79856 -0.07917 0.21876 0.26544 1.15982 0.83022 0.89318 0.76899 0.96189 1.13478 0.80390 -0.02487 0.20543 0.28076 1.15904 0.83139 0.81771 0.73296 0.97164 0.98244 1.20325 0.17801 0.22272 0.52531 1.17430 0.81388 0.75311 0.38031 0.79304 0.94896 0.85712 -0.04581 -0.04517 0.22528 1.17430 0.81383 0.75776 0.43456 0.92594 0.85320 0.82775 -0.03693 0.07839 0.22487 1.17437 0.81396 0.75342 0.37869 0.92296 0.88491 0.77857 -0.17157 -0.25526 0.21462 1.17433 0.81384 0.76021 0.42652 0.91684 0.87929 0.79750 -0.06151 0.12551 0.22604 1.17436 0.81425 0.77840 0.20424 0.88911 0.81450 0.84475 0.01715 0.15594 0.18955 1.17436 0.81388 0.76363 0.38758 0.86804 0.92706 0.78786 -0.00777 0.01031 0.22152 1.17435 0.81397 0.74802 0.58375 0.91186 0.92827 0.78586 0.12420 0.26936 0.25067 1.17421 0.81442 0.73205 0.72182 0.82012 0.92400 0.95936 0.12231 0.17589 0.21565 1.17418 0.81430 0.72182 0.74027 0.92588 0.88701 0.92040 0.25209 0.19011 0.22119 1.17442 0.81420 0.77310 0.47362 0.88434 0.94660 0.75527 0.07261 0.17223 0.22953 1.17442 0.81421 0.77299 0.47355 0.94940 0.88044 0.75619 0.14810 0.10122 0.22903 0.51201 0.23188 0.50960 0.25143 0.51261 0.22370 0.51048 0.24946 0.50892 0.26216 0.51113 0.23730 0.51028 0.25886 0.49445 0.18738 0.48636 0.17041 0.51494 0.24782 0.51508 0.24885 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N N N N C C C C C C C C C C C H H H H H H H H H H H -0.228282 -0.041174 0.046694 -0.014117 -0.624474 0.144986 -0.053670 0.505319 -0.058568 0.117750 0.053532 -0.590317 -0.659821 -0.847266 -0.295937 -0.299549 0.256106 0.238969 0.263693 0.240064 0.228921 0.251568 0.230857 0.318167 0.343235 0.237240 0.236074 0.00000 -2.61844420e+00 -8.12205296e-01 1.89877828e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6554 -2.0644 0.4826 6.9849 -63.3789 -91.8145 -96.0729 2.8654 -2.7373 1.1582 20.3766 -8.0591 -12.3175 2.8654 -2.7373 1.1582 -59.0073 -2.3077 0.7363 -29.5706 57.8266 13.0978 4.1504 2.3683 1.2075 -6.6660 -2637.2056 -1379.3856 -114.5522 -11.6849 -57.1429 -100.8609 -2.0346 3.2443 -3.2971 -684.6888 -588.2199 -277.6802 24.9740 -5.0920 0.6682 0 -698.6176155 9.399E-9 3.243E-5 15.1494802,-5.9917169,-9.1577633,2.1303291,-2.0351448,0.8611232 C01 [X(C11H11N5)] -2.6184442 -0.8122053 0.1898778 @ 0.000006630 -0.000013816 -0.000113468 -0.000068738 -0.000018017 0.000034451 -0.000004906 -0.000057961 0.000001512 -0.000037974 0.000003613 0.000006188 -0.000090149 0.000000795 -0.000046505 -0.000021352 0.000092427 0.000050924 0.000049920 -0.000117392 -0.000008539 -0.000001631 -0.000023852 -0.000030831 0.000014570 0.000051863 -0.000002991 0.000080491 -0.000012154 0.000020732 0.000038028 -0.000008312 0.000003347 -0.000037664 0.000005868 0.000017532 0.000035683 0.000030050 0.000013589 0.000007671 -0.000004724 -0.000008095 -0.000005915 -0.000012088 0.000008493 0.000005699 0.000027988 -0.000007534 0.000015340 0.000009424 -0.000008595 0.000010104 -0.000010967 0.000027531 -0.000003151 0.000016045 0.000012818 -0.000014116 -0.000002090 0.000006328 0.000003792 0.000004937 0.000005831 -0.000005656 0.000005104 -0.000016488 0.000009203 0.000000290 -0.000000115 0.000001885 0.000021399 0.000024808 0.000013471 0.000017081 0.000002714 0.000004923 -0.000010037 0.000006462 -0.000006162 0.000004526 -0.000000099 202.1511999999999 AuxInfo=1/0/N:14,13,16,15,12,8,11,9,7,6,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:27NN2N2N2NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s3s7;s1s2s5;s4s9;s8s11;s1;s8;s3;s4s15;s12;s13;s13;s13;s14;s14;s14;s5;s5;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000115103 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 202.1511999999999 0 1 AuxInfo=1/0/N:14,13,16,15,12,8,11,9,7,6,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:27NN2N2N2NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s3s7;s1s2s5;s4s9;s8s11;s1;s8;s3;s4s15;s12;s13;s13;s13;s14;s14;s14;s5;s5;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25449.inp" -scrdir="/scratch/" chk=000115103-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 000115103 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 14 14 14 14 14 12 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 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 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000120 0.000035 0.016410 0.004406 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.044204e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1035.5492800017 182 428 182 56 56 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1511999999999 AuxInfo=1/0/N:14,13,16,15,12,8,11,9,7,6,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:27NN2N2N2NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s3s7;s1s2s5;s4s9;s8s11;s1;s8;s3;s4s15;s12;s13;s13;s13;s14;s14;s14;s5;s5;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302241 0.000000 4.708101 3.034665 0.000000 5.586817 5.012558 2.887717 0.000000 2.443097 2.413246 5.441016 7.262925 0.000000 1.419329 2.342634 3.757391 4.196543 3.587651 0.000000 2.255479 1.403127 2.459508 3.744965 3.518084 1.432376 0.000000 2.605272 3.703967 4.320937 3.727837 4.962806 1.431505 2.521073 0.000000 3.620511 2.554180 1.384408 2.473313 4.881120 2.480985 1.432009 2.936617 0.000000 1.405992 1.346395 4.308086 5.905320 1.384222 2.259229 2.171595 3.673564 3.575907 0.000000 4.197306 3.811745 2.478651 1.390297 5.953492 2.807187 2.460804 2.485798 1.456445 4.579455 0.000000 3.787770 4.224587 3.780966 2.424953 5.958148 2.404858 2.838242 1.401335 2.512015 4.590750 1.431397 0.000000 1.465899 3.693112 6.156624 6.768197 2.969771 2.609256 3.698379 3.313343 5.013088 2.538860 5.389009 4.681323 0.000000 3.238816 4.940538 5.839858 4.949360 5.672990 2.605709 3.930422 1.519472 4.455723 4.570518 3.866625 2.528012 3.267923 0.000000 5.904955 4.377980 1.350456 2.439639 6.788040 4.800490 3.656631 5.053876 2.321326 5.627982 2.740434 4.171607 7.321919 6.529748 0.000000 6.275076 5.203716 2.443138 1.349745 7.588247 4.979427 4.164381 4.815587 2.735586 6.307641 2.330506 3.638747 7.586552 6.155522 1.432832 0.000000 4.740334 5.319103 4.636067 2.601674 6.997792 3.414681 3.931843 2.171357 3.479631 5.644376 2.160006 1.094701 5.459993 2.736828 4.779946 3.944036 0.000000 2.103678 3.961689 6.672253 7.568865 2.632453 3.408984 4.272185 4.266978 5.649536 2.683537 6.186569 5.594994 1.104694 4.269087 7.902210 8.294900 6.412118 0.000000 2.115104 4.367732 6.486724 6.682812 3.953409 2.796633 4.082029 3.060029 5.240816 3.378406 5.356164 4.437270 1.098324 2.642594 7.545520 7.631544 5.061270 1.777255 0.000000 2.144543 4.249499 6.701543 7.242605 3.381749 3.186306 4.274205 3.755121 5.557903 3.094302 5.883202 5.116193 1.106663 3.525669 7.851248 8.087595 5.829332 1.800950 1.790170 0.000000 3.403707 5.255572 6.351233 5.569749 5.742557 3.019847 4.362318 2.190213 4.987693 4.756374 4.484676 3.210151 3.164845 1.107331 7.083245 6.750716 3.407818 3.989036 2.259111 3.627066 0.000000 4.294588 5.821449 6.281973 4.871949 6.734032 3.491088 4.678710 2.162188 4.927533 5.584250 4.036774 2.607732 4.355367 1.102375 6.774214 6.172977 2.354974 5.358755 3.691249 4.525448 1.776979 0.000000 3.171053 5.088952 6.349372 5.703673 5.480688 2.901684 4.272216 2.190943 4.985774 4.523746 4.567842 3.320818 2.917894 1.105609 7.134742 6.860324 3.591222 3.976767 2.445156 2.836232 1.786613 1.781191 0.000000 2.738576 3.295011 6.321382 7.966614 1.016449 4.059144 4.257992 5.326954 5.661297 2.104054 6.620937 6.455084 2.783039 5.800628 7.658727 8.386989 7.442875 2.317456 3.833201 2.946712 5.845532 6.875363 5.434356 0.000000 3.323457 2.583946 5.442250 7.593935 1.017935 4.290880 3.905337 5.711169 5.136404 2.039153 6.362684 6.569378 3.980766 6.558500 6.786427 7.745428 7.642258 3.601977 4.942183 4.380633 6.652635 7.596952 6.416823 1.743990 0.000000 6.793674 5.040509 2.087897 3.421225 7.403931 5.781897 4.540813 6.127668 3.310447 6.354248 3.836420 5.267689 8.237154 7.613879 1.096173 2.201957 5.854848 8.750431 8.521293 8.768038 8.152821 7.870037 8.198242 8.312508 7.265844 0.000000 7.359278 6.282071 3.424414 2.089118 8.675075 6.044413 5.260520 5.776048 3.831508 7.401885 3.319897 4.510864 8.651782 7.037489 2.202770 1.096147 4.616768 9.373656 8.655872 9.141225 7.634498 6.935030 7.770152 9.479291 8.806514 2.546591 0.000000 C11H11N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1511999999999 AuxInfo=1/0/N:14,13,16,15,12,8,11,9,7,6,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:27NN2N2N2NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s3s7;s1s2s5;s4s9;s8s11;s1;s8;s3;s4s15;s12;s13;s13;s13;s14;s14;s14;s5;s5;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9837805 0.4138097 0.2925213 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= 7021 NPrTT= 36415 LenC2= 6443 LenP2D= 21982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.15D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -698.410041703475 -698.431887908462 -0.021846204988 -698.570178839755 -0.138290931292 -698.576891575048 -0.006712735293 -698.614269988597 -0.037378413549 -698.616975307462 -0.002705318866 -698.617343998717 -0.000368691255 -698.617386478700 -0.000042479983 -698.617394972075 -0.000008493376 -698.617613804392 -0.000218832316 -698.617613744140 0.000000060252 -698.617614057161 -0.000000313021 -698.617614145920 -0.000000088759 -698.617614157642 -0.000000011722 -698.617614159033 -0.000000001391 -698.617614159139 -0.000000000106 -698.617614159192 -0.000000000053 -698.617614159199 -0.000000000008 -698.617614159 18 6.953684388719e+02 -3.697079232131e+03 1.267543899098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741787. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.40D-15 1.19D-09 XBig12= 7.67D+02 1.66D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.40D-15 1.19D-09 XBig12= 1.99D+02 2.45D+00. 81 vectors produced by pass 2 Test12= 8.40D-15 1.19D-09 XBig12= 1.21D+00 9.37D-02. 81 vectors produced by pass 3 Test12= 8.40D-15 1.19D-09 XBig12= 6.04D-04 1.68D-03. 63 vectors produced by pass 4 Test12= 8.40D-15 1.19D-09 XBig12= 6.10D-08 3.91D-05. 12 vectors produced by pass 5 Test12= 8.40D-15 1.19D-09 XBig12= 1.26D-11 3.55D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.19D-09 XBig12= 4.48D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 401 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.927 3.199 170.111 1.135 0.645 68.968 523.735 2.106 373.488 1.883 1.706 109.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1391.100S 2017-08-22T05:46:09.000+02:00 -14.06521 -14.02968 -14.00159 -13.99931 -13.98058 -10.00313 -9.95868 -9.94696 -9.93939 -9.93793 -9.93211 -9.93132 -9.93105 -9.92890 -9.90699 -9.89903 -0.95136 -0.88696 -0.84790 -0.82676 -0.81703 -0.76745 -0.70465 -0.68433 -0.66137 -0.63798 -0.60020 -0.57516 -0.55632 -0.53706 -0.50190 -0.49817 -0.47178 -0.45741 -0.44099 -0.44049 -0.42719 -0.40698 -0.39697 -0.38943 -0.38289 -0.37756 -0.37329 -0.36219 -0.35287 -0.33535 -0.32292 -0.30186 -0.29207 -0.26419 -0.24232 -0.23166 -0.21692 -0.20710 -0.18059 -0.17713 -0.08501 -0.04623 -0.01774 0.02266 0.03245 0.04342 0.06253 0.07235 0.09110 0.09706 0.11185 0.11645 0.13442 0.13670 0.14286 0.14613 0.14947 0.15277 0.15752 0.16922 0.18719 0.19089 0.20543 0.21062 0.21773 0.22911 0.23184 0.24351 0.26143 0.26993 0.27263 0.27332 0.27975 0.29635 0.30541 0.31844 0.32428 0.33174 0.33787 0.33822 0.34049 0.35099 0.35388 0.36418 0.37811 0.38204 0.38855 0.39908 0.40390 0.41457 0.42195 0.42776 0.43470 0.44607 0.45459 0.45894 0.46902 0.47678 0.48008 0.50855 0.52298 0.53382 0.54814 0.57005 0.58260 0.58372 0.59700 0.61756 0.62946 0.63667 0.65313 0.67124 0.68587 0.69399 0.72134 0.72929 0.74900 0.77163 0.80531 0.84058 0.84461 0.85272 0.88955 0.90299 0.92339 0.93195 0.93836 0.95299 0.97899 1.00147 1.01784 1.02918 1.04165 1.09470 1.10229 1.11746 1.13263 1.14814 1.16540 1.18835 1.19236 1.21564 1.29653 1.32687 1.38398 1.39341 1.41386 1.50342 1.52253 1.55216 22.29844 22.41285 22.46616 22.51853 22.58665 22.61244 22.62473 22.63330 22.67825 22.72958 22.80153 31.45142 31.49946 31.53545 31.56395 31.57746 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N N N N C C C C C C C C C C C H H H H H H H H H H H -0.228268 -0.041174 0.046704 -0.014120 -0.624466 0.144957 -0.053678 0.505320 -0.058601 0.117750 0.053581 -0.590314 -0.659843 -0.847287 -0.295938 -0.299557 0.256108 0.238975 0.263701 0.240072 0.228926 0.251571 0.230865 0.318168 0.343233 0.237240 0.236076 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 N N N N N C C C C C C C C C C C -0.228268 -0.041174 0.046704 -0.014120 0.036935 0.144957 -0.053678 0.505320 -0.058601 0.117750 0.053581 -0.334206 0.082904 -0.135925 -0.058698 -0.063481 0.00000 2.63324465e+00 7.64020914e-01 1.85268840e-01 2.54927466e+02 3.19888269e+00 1.70110791e+02 1.13524220e+00 6.44709243e-01 6.89681965e+01 -6.3160 -0.0007 -0.0006 0.0001 5.6259 9.0485 70.5117 90.9697 110.2324 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.5067 90.9645 110.2293 118.2116 188.2026 198.0025 214.3670 230.5341 256.8324 274.0504 317.5637 323.4307 352.3596 368.7704 403.0199 459.7675 477.4938 517.4555 543.6873 550.3982 585.0176 603.1003 633.9926 660.3239 694.1514 695.7707 734.2624 821.5833 829.7853 854.9093 885.5152 890.5380 940.4066 944.2273 1004.5470 1026.8628 1033.6127 1043.4282 1066.5636 1109.6806 1119.6872 1168.0956 1206.6464 1211.6629 1278.1917 1294.1032 1310.1337 1341.8576 1369.0648 1395.5657 1402.1751 1407.9770 1435.5549 1462.4432 1470.4618 1477.0234 1485.8928 1490.0811 1497.1750 1513.4481 1553.1782 1570.4346 1605.8708 1638.1496 2972.6807 2979.5612 3050.4961 3062.4164 3089.0918 3118.5064 3130.5938 3143.7359 3152.1234 3552.5328 3692.8764 2.9866 3.5543 2.0856 1.7347 3.8684 4.6788 2.1488 1.1061 2.2167 2.4803 4.5418 2.1065 4.9201 3.6595 6.2855 5.1202 8.2755 1.2576 5.1743 3.7867 3.3340 7.0745 3.9525 6.1595 8.0070 7.5798 6.7180 2.4525 4.9826 1.5557 1.6361 4.3898 4.7898 1.4844 1.8669 2.4527 2.2228 1.5308 3.0533 2.6367 1.3822 1.9346 2.9511 2.8289 3.6752 3.8857 2.8783 3.7406 2.8510 1.5413 1.9632 2.6012 2.2513 2.0101 1.1822 1.0727 1.9208 1.5901 1.1152 6.7925 3.8892 4.3851 3.2408 1.9681 1.0391 1.0401 1.0964 1.0989 1.0978 1.0877 1.0958 1.0974 1.0916 1.0453 1.1030 0.0087 0.0173 0.0149 0.0143 0.0807 0.1081 0.0582 0.0346 0.0862 0.1098 0.2699 0.1298 0.3599 0.2932 0.6015 0.6377 1.1117 0.1984 0.9012 0.6759 0.6723 1.5161 0.9360 1.5824 2.2731 2.1619 2.1340 0.9754 2.0213 0.6699 0.7559 2.0511 2.4957 0.7798 1.1100 1.5238 1.3991 0.9820 2.0464 1.9130 1.0209 1.5553 2.5316 2.4470 3.5377 3.8340 2.9109 3.9683 3.1485 1.7686 2.2741 3.0382 2.7336 2.5329 1.5061 1.3788 2.4987 2.0801 1.4728 9.1668 5.5278 6.3720 4.9241 3.1118 5.4099 5.4406 6.0109 6.0719 6.1720 6.2321 6.3275 6.3902 6.3901 7.7723 8.8625 2.4631 1.5408 10.7335 2.5020 6.5233 5.0663 16.9860 12.6729 35.5564 23.9751 0.4045 20.1406 14.9075 11.2150 1.2061 0.9223 10.9729 248.9047 3.3638 3.2020 0.1831 5.2511 3.4278 3.9174 10.8057 10.8298 0.2892 0.1548 2.4198 11.2827 37.3921 1.8537 6.8432 0.3343 12.4338 0.8738 14.9058 7.5646 2.1801 53.2673 3.4640 8.4116 0.9218 3.1977 38.5262 7.7781 27.4957 80.9358 2.5996 45.9390 5.3756 9.7624 20.4787 53.0091 22.0989 5.2002 16.9300 33.4860 10.0927 34.9179 163.7239 109.7309 28.2087 381.5368 25.7413 84.5547 15.6061 24.6462 19.0196 4.5116 7.4244 66.1576 4.9780 98.5780 35.7004 7 7 7 7 7 6 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 0.11 0.00 0.00 0.04 0.00 0.00 -0.09 0.01 0.01 0.01 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.01 -0.31 0.01 -0.01 0.15 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 0.05 -0.08 -0.11 -0.25 -0.11 -0.12 -0.51 0.08 0.24 -0.41 -0.06 0.10 0.13 0.04 -0.03 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