Gaussian 09 GINC-KIMIK2031 CBGUSER 000138857 EM64L-G09RevD.01 12-Jul-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 182.15649999999994 0 1 AuxInfo=1/0/N:8,15,13,14,7,6,5,11,12,4,9,3,2,10,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s1s2;s1;s10;s10;s11;s12;s13s14;s4;s5;s6;s7;s9;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11635.inp" -scrdir="/scratch/" chk=000138857.chk nprocshared=4 mem=7GB #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 000138857 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 3 4 5 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 9 10 4 5 9 4 6 8 16 7 17 7 18 19 21 22 23 20 11 12 13 24 14 25 15 26 15 27 28 1.3049 1.4054 1.3949 1.3949 1.4543 1.3949 1.3949 1.4914 1.0875 1.3948 1.0869 1.3949 1.0868 1.0862 1.0953 1.0954 1.0945 1.1065 1.3916 1.3915 1.3949 1.0867 1.3948 1.0866 1.3948 1.0861 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 4 4 6 2 2 3 2 2 7 3 3 7 5 5 6 3 3 3 21 21 22 1 1 2 1 1 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 5 9 9 6 8 8 3 16 16 7 17 17 7 18 18 6 19 19 21 22 23 22 23 23 2 20 20 11 12 12 13 24 24 14 25 25 15 26 26 15 27 27 14 28 28 116.6138 119.9988 120.029 119.9722 119.9986 120.0229 119.9785 119.9969 120.9517 119.0513 120.0082 120.8591 119.1327 120.0044 120.7319 119.2636 119.993 120.0113 119.9957 110.9785 111.3456 110.0734 106.9936 108.8046 108.5426 122.7968 120.377 116.8261 119.7388 119.7729 120.4883 119.755 120.7283 119.5168 119.7486 120.7296 119.5218 120.0004 120.0037 119.9958 120.0078 119.9992 119.993 120.0 120.0022 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 5 5 9 9 4 4 9 9 4 4 5 5 6 6 8 8 4 4 8 8 4 4 4 6 6 6 2 2 17 17 3 3 18 18 1 1 12 12 1 1 11 11 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 27 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 10 10 4 4 4 4 5 5 5 5 9 9 9 9 4 4 4 4 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 20 11 12 3 16 3 16 7 17 7 17 1 20 1 20 2 16 2 16 7 18 7 18 21 22 23 21 22 23 6 19 6 19 5 19 5 19 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 179.947 -0.0235 89.9996 -89.9807 -0.0047 179.8923 179.9723 -0.1306 0.0047 179.9983 -179.9723 0.0213 -0.0368 179.9346 179.9402 -0.0883 0.0 -179.899 -179.9581 0.1429 0.0047 179.8928 179.9628 -0.1491 35.5771 154.6494 -84.9315 -144.381 -25.3087 95.1104 0.0 -179.9784 -179.9937 0.0279 -0.0047 179.9736 -179.8944 0.0839 -179.9584 0.0527 0.0218 -179.9672 179.9677 -0.0618 -0.0124 179.958 -0.0226 179.9991 179.9666 -0.0118 0.0038 179.9968 -179.967 0.026 0.0141 -179.9848 179.9925 -0.0065 -0.0047 179.9942 -179.9977 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6047 LenP2D= 20215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.94D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.01319 0.01374 0.01635 0.01914 0.02098 0.02141 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02159 0.02165 0.02171 0.02176 0.02181 0.02213 0.02340 0.02523 0.03007 0.06993 0.07296 0.12776 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16015 0.16041 0.16367 0.21822 0.21996 0.22000 0.22339 0.23340 0.23639 0.23737 0.24780 0.24872 0.25029 0.32648 0.33299 0.34041 0.34202 0.34252 0.34673 0.35144 0.35187 0.35199 0.35213 0.35249 0.35263 0.35267 0.35332 0.36624 0.39306 0.42211 0.42277 0.42395 0.42775 0.45476 0.46422 0.46430 0.46533 0.46565 0.46787 0.46965 0.49296 0.66969 0.98590 RFO step: Lambda=-8.55185973D-07. 1 2 3 0.00146932 0.00000155 0.00000000 0.00000079 0.00000029 0.00000029 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 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 2.46540 2.68988 2.68490 2.68323 2.79163 2.66953 2.68873 2.87069 2.07135 2.66581 2.07332 2.67026 2.07296 2.07020 2.08620 2.08632 2.09247 2.10007 2.68625 2.68636 2.66788 2.06973 2.66798 2.06978 2.67369 2.07133 2.67357 2.07133 2.06974 2.13318 2.08698 2.11573 2.08047 2.06634 2.11048 2.10625 2.11431 2.05746 2.11141 2.09159 2.09087 2.10072 2.11234 2.08219 2.08865 2.09479 2.09610 2.09229 1.94541 1.94774 1.93580 1.88722 1.87053 1.87372 2.13967 2.12168 2.02184 2.09811 2.09870 2.08447 2.09460 2.08102 2.10753 2.09466 2.08109 2.10740 2.10529 2.08349 2.09441 2.10520 2.08355 2.09443 2.08209 2.10054 2.10054 3.14058 -0.00040 1.62096 -1.58731 0.00302 -3.13767 3.14105 0.00036 0.00050 3.13895 -3.13760 0.00085 0.00321 -3.13896 3.14125 -0.00092 -0.00618 3.13448 3.11883 -0.02370 0.00599 -3.13430 -3.11906 0.02383 0.59428 2.70638 -1.48848 -2.56427 -0.45217 1.63615 -0.00068 3.13664 -3.13912 -0.00179 -0.00262 -3.13996 3.13767 0.00034 3.08676 -0.04647 0.01130 -3.12193 -3.08631 0.04630 -0.01087 3.12173 -0.00575 3.13625 3.12735 -0.01384 0.00489 -3.13683 -3.12758 0.01389 -0.00032 -3.13788 3.14086 0.00330 0.00075 3.13831 -3.14072 -0.00316 0.00011 0.00032 -0.00003 0.00005 -0.00004 0.00001 -0.00003 0.00000 0.00002 -0.00004 0.00003 -0.00001 0.00003 0.00001 0.00003 0.00005 0.00001 -0.00003 -0.00006 -0.00004 -0.00003 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00037 -0.00005 0.00005 0.00000 0.00002 -0.00005 0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00004 -0.00003 0.00001 0.00004 0.00001 0.00001 -0.00009 0.00007 0.00002 -0.00007 0.00002 0.00005 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00016 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00031 -0.00037 0.00022 0.00000 0.00003 0.00005 0.00017 0.00030 -0.00004 0.00009 -0.00006 0.00025 -0.00012 -0.00006 -0.00016 -0.00025 -0.00002 0.00015 0.00017 0.00011 0.00019 -0.00005 0.00013 -0.00007 0.00006 -0.00006 0.00014 -0.00006 -0.00005 0.00037 0.00031 -0.00016 -0.00015 -0.00022 0.00026 -0.00004 -0.00005 -0.00002 0.00007 -0.00025 0.00014 0.00011 0.00021 -0.00019 -0.00002 0.00000 0.00004 -0.00004 0.00037 0.00039 -0.00002 -0.00044 -0.00021 -0.00014 0.00021 -0.00043 0.00022 0.00019 -0.00023 -0.00002 0.00005 -0.00002 -0.00004 0.00002 -0.00006 0.00004 -0.00012 0.00019 -0.00007 -0.00006 0.00015 -0.00009 0.00013 -0.00007 -0.00007 0.00179 -0.00026 -0.00790 -0.00895 0.00006 -0.00019 0.00002 -0.00023 -0.00023 0.00025 -0.00019 0.00030 -0.00083 0.00112 -0.00087 0.00107 0.00005 0.00031 0.00015 0.00040 0.00000 -0.00014 -0.00010 -0.00024 0.00377 0.00374 0.00381 0.00387 0.00383 0.00391 0.00029 0.00025 -0.00020 -0.00023 -0.00017 -0.00014 -0.00004 0.00000 -0.00070 -0.00045 0.00035 0.00060 0.00043 0.00052 -0.00060 -0.00052 0.00071 0.00022 0.00046 -0.00003 -0.00021 0.00011 -0.00029 0.00003 -0.00150 0.00009 -0.00101 0.00059 0.00125 -0.00034 0.00093 -0.00066 0.00009 -0.00079 -0.00013 -0.00029 -0.00020 0.00011 -0.00013 -0.00024 -0.00010 0.00014 -0.00001 -0.00015 0.00006 0.00004 0.00017 0.00028 -0.00008 0.00006 -0.00005 0.00002 -0.00007 0.00006 -0.00002 0.00008 0.00001 -0.00001 -0.00006 0.00000 0.00009 0.00121 -0.00019 -0.00021 0.00040 0.00035 -0.00018 -0.00017 -0.00010 0.00081 -0.00072 0.00027 0.00025 -0.00052 -0.00034 0.00051 -0.00018 0.00001 -0.00013 0.00012 -0.00023 -0.00039 0.00018 -0.00024 0.00048 0.00024 0.00012 -0.00021 0.00008 -0.00008 0.00044 -0.00028 0.00016 0.00032 -0.00048 0.00020 0.00034 -0.00055 0.00005 -0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00011 0.00006 0.00005 -0.00346 0.00111 0.00691 0.00829 -0.00020 0.00001 -0.00027 -0.00006 0.00022 -0.00033 0.00030 -0.00026 0.00225 -0.00208 0.00218 -0.00215 0.00018 -0.00003 0.00021 -0.00001 -0.00020 -0.00021 -0.00022 -0.00023 -0.00603 -0.00677 -0.00660 -0.00601 -0.00674 -0.00658 -0.00024 -0.00020 0.00032 0.00036 0.00023 0.00019 0.00024 0.00020 0.00109 0.00102 -0.00031 -0.00038 -0.00084 -0.00107 0.00053 0.00030 -0.00074 -0.00011 -0.00066 -0.00003 0.00029 -0.00019 0.00051 0.00004 0.00154 -0.00022 0.00091 -0.00085 -0.00132 0.00044 -0.00084 0.00092 -0.00022 -0.00115 0.00009 -0.00029 -0.00017 0.00016 0.00004 0.00006 -0.00013 0.00023 -0.00007 0.00010 -0.00006 -0.00002 0.00001 0.00003 -0.00010 0.00021 0.00012 0.00014 0.00012 0.00001 0.00011 0.00001 0.00007 -0.00007 0.00008 -0.00007 0.00004 0.00158 0.00012 -0.00037 0.00025 0.00013 0.00008 -0.00021 -0.00015 0.00080 -0.00065 0.00002 0.00039 -0.00041 -0.00013 0.00033 -0.00020 0.00001 -0.00008 0.00008 0.00014 0.00000 0.00016 -0.00068 0.00027 0.00010 0.00033 -0.00063 0.00030 0.00012 0.00020 -0.00030 0.00021 0.00030 -0.00051 0.00022 0.00029 -0.00051 -0.00007 0.00016 -0.00009 -0.00008 0.00017 -0.00009 0.00002 -0.00001 -0.00002 -0.00167 0.00085 -0.00099 -0.00066 -0.00014 -0.00018 -0.00026 -0.00029 0.00000 -0.00008 0.00011 0.00004 0.00142 -0.00096 0.00131 -0.00108 0.00024 0.00028 0.00036 0.00039 -0.00020 -0.00034 -0.00032 -0.00046 -0.00226 -0.00303 -0.00279 -0.00213 -0.00291 -0.00267 0.00005 0.00005 0.00012 0.00012 0.00006 0.00005 0.00021 0.00020 0.00039 0.00057 0.00004 0.00022 -0.00041 -0.00055 -0.00007 -0.00021 -0.00003 0.00011 -0.00020 -0.00007 0.00008 -0.00008 0.00022 0.00007 0.00004 -0.00013 -0.00010 -0.00027 -0.00006 0.00010 0.00009 0.00026 2.46518 2.68872 2.68499 2.68294 2.79146 2.66969 2.68877 2.87074 2.07122 2.66604 2.07325 2.67037 2.07290 2.07018 2.08622 2.08635 2.09237 2.10028 2.68637 2.68649 2.66800 2.06974 2.66809 2.06979 2.67377 2.07126 2.67365 2.07127 2.06978 2.13476 2.08710 2.11536 2.08072 2.06647 2.11056 2.10604 2.11416 2.05826 2.11077 2.09161 2.09125 2.10032 2.11222 2.08252 2.08845 2.09479 2.09601 2.09237 1.94555 1.94774 1.93596 1.88654 1.87080 1.87382 2.14000 2.12104 2.02214 2.09823 2.09891 2.08416 2.09482 2.08132 2.10702 2.09488 2.08137 2.10690 2.10522 2.08364 2.09432 2.10512 2.08372 2.09434 2.08212 2.10054 2.10053 3.13891 0.00045 1.61997 -1.58797 0.00288 -3.13785 3.14080 0.00007 0.00049 3.13888 -3.13750 0.00089 0.00463 -3.13993 -3.14062 -0.00200 -0.00595 3.13475 3.11919 -0.02330 0.00580 -3.13465 -3.11938 0.02336 0.59203 2.70335 -1.49127 -2.56640 -0.45508 1.63349 -0.00064 3.13669 -3.13900 -0.00167 -0.00257 -3.13991 3.13787 0.00054 3.08714 -0.04591 0.01134 -3.12171 -3.08672 0.04575 -0.01094 3.12152 -0.00578 3.13636 3.12715 -0.01390 0.00497 -3.13690 -3.12736 0.01395 -0.00029 -3.13801 3.14076 0.00304 0.00069 3.13841 -3.14062 -0.00290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000367 0.000052 0.004289 0.001469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.921698e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 3 4 5 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 9 10 4 5 9 4 6 8 16 7 17 7 18 19 21 22 23 20 11 12 13 24 14 25 15 26 15 27 28 1.3046 1.4234 1.4208 1.4199 1.4773 1.4127 1.4228 1.5191 1.0961 1.4107 1.0972 1.413 1.097 1.0955 1.104 1.104 1.1073 1.1113 1.4215 1.4216 1.4118 1.0953 1.4118 1.0953 1.4149 1.0961 1.4148 1.0961 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0003|-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 = -0.0001|-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 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 9 4 4 5 4 4 6 2 2 3 2 2 7 3 3 7 5 5 6 3 3 3 21 21 22 1 1 2 1 1 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 5 9 9 6 8 8 3 16 16 7 17 17 7 18 18 6 19 19 21 22 23 22 23 23 2 20 20 11 12 12 13 24 24 14 25 25 15 26 26 15 27 27 14 28 28 122.2221 119.5754 121.2221 119.2022 118.3923 120.9218 120.679 121.1411 117.8838 120.9751 119.8394 119.7979 120.3625 121.0284 119.3007 119.6709 120.0225 120.0975 119.8796 111.4637 111.5974 110.9132 108.1295 107.1738 107.3561 122.5939 121.563 115.843 120.2128 120.2469 119.4311 120.012 119.2337 120.7526 120.0152 119.2374 120.7454 120.6244 119.3749 120.0006 120.6192 119.3789 120.0019 119.2951 120.3523 120.3522 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 5 5 9 9 4 4 9 9 4 4 5 5 6 6 8 8 4 4 8 8 4 4 4 6 6 6 2 2 17 17 3 3 18 18 1 1 12 12 1 1 11 11 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 10 10 4 4 4 4 5 5 5 5 9 9 9 9 4 4 4 4 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 20 11 12 3 16 3 16 7 17 7 17 1 20 1 20 2 16 2 16 7 18 7 18 21 22 23 21 22 23 6 19 6 19 5 19 5 19 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 179.9422 -0.0226 92.8742 -90.9462 0.173 -179.7751 179.969 0.0208 0.0286 179.8488 -179.7715 0.0486 0.1839 -179.8494 -180.0194 -0.0527 -0.3544 179.5922 178.6958 -1.3576 0.3434 -179.5824 -178.7091 1.3651 34.0499 155.064 -85.2837 -146.9217 -25.9076 93.7448 -0.0391 179.7163 -179.8582 -0.1028 -0.1503 -179.9063 179.7752 0.0192 176.8582 -2.6626 0.6474 -178.8734 -176.8324 2.6527 -0.623 178.8622 -0.3294 179.6939 179.184 -0.7927 0.2801 -179.7269 -179.1972 0.7958 -0.0185 -179.7873 179.9581 0.1893 0.0432 179.8121 -179.9498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:8,15,13,14,7,6,5,11,12,4,9,3,2,10,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s1s2;s1;s10;s10;s11;s12;s13s14;s4;s5;s6;s7;s9;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423538 0.000000 4.255520 2.416026 0.000000 2.861321 1.394907 1.394923 0.000000 3.671796 1.394896 2.789725 2.416025 0.000000 5.071246 2.789746 1.394927 2.416064 2.415888 0.000000 4.837805 2.416064 2.416121 2.789907 1.394819 1.394907 0.000000 5.193540 3.782064 1.491400 2.500382 4.281125 2.499826 3.781756 0.000000 1.304877 1.454309 3.746986 2.468033 2.467318 4.244055 3.746503 4.967825 0.000000 1.405355 3.681769 5.657319 4.264420 4.769221 6.418294 6.046908 6.583817 2.306671 0.000000 2.419022 4.498653 6.461094 5.100009 5.495589 7.190839 6.777657 7.369327 3.162968 1.391569 0.000000 2.419370 4.498422 6.460319 5.099092 5.495959 7.190604 6.777909 7.368429 3.163213 1.391486 2.416104 0.000000 3.693853 5.804543 7.833890 6.462652 6.724863 8.538113 8.051517 8.740292 4.407487 2.410141 1.394868 2.789843 0.000000 3.693986 5.804338 7.833199 6.461866 6.725178 8.537895 8.051739 8.739458 4.407632 2.409965 2.789652 1.394838 2.415904 0.000000 4.188241 6.357605 8.436603 7.045459 7.262064 9.137466 8.618258 9.350276 4.913000 2.782887 2.415904 2.416056 1.394772 1.394874 0.000000 2.562001 2.165334 2.145133 1.087461 3.407851 3.395083 3.877259 2.690853 2.701797 3.921189 4.756540 4.754155 6.099575 6.097620 6.669520 0.000000 4.001397 2.163896 3.876550 3.406733 1.086913 3.394991 2.145466 5.367938 2.698806 4.848398 5.485533 5.486436 6.584632 6.585427 7.070828 4.316043 0.000000 6.139242 3.876442 2.162460 3.405793 3.395739 1.086761 2.146829 2.719133 5.330742 7.496625 8.258782 8.258041 9.612907 9.612251 10.222625 4.296830 4.283017 0.000000 5.791314 3.400404 3.400363 3.876060 2.154242 2.154155 1.086154 4.652409 4.619534 6.923269 7.609631 7.610057 8.832748 8.833144 9.384946 4.963403 2.467243 2.469164 0.000000 2.094581 2.188999 4.603283 3.442376 2.659706 4.844760 4.051409 5.926617 1.106486 2.512180 3.187717 3.188013 4.230825 4.231063 4.665893 3.795992 2.422113 5.910420 4.733036 0.000000 5.005164 4.037995 2.143247 2.675696 4.783842 3.342753 4.507839 1.095266 5.015691 6.339720 7.007815 7.209015 8.364923 8.534078 9.046080 2.482098 5.852460 3.671567 5.445578 6.047580 0.000000 6.150043 4.537288 2.147861 3.380018 4.789352 2.639157 4.015986 1.095350 5.819246 7.546518 8.258791 8.384804 9.644956 9.752999 10.318974 3.699982 5.853169 2.437116 4.708376 6.713828 1.760869 0.000000 5.505345 4.239981 2.131373 2.979159 4.769291 3.051652 4.291256 1.094510 5.354676 6.862919 7.793594 7.468455 9.123661 8.847475 9.592155 3.044663 5.835574 3.197857 5.131978 6.321273 1.780560 1.777709 0.000000 2.659402 4.391786 6.199199 4.917201 5.352408 6.912979 6.549739 7.074380 3.255895 2.159356 1.086714 3.404141 2.149472 3.876338 3.397424 4.609684 5.404646 7.945886 7.375629 3.377077 6.647822 7.878642 7.632652 0.000000 2.659989 4.391467 6.197840 4.915576 5.353215 6.912652 6.550333 7.072770 3.256409 2.159231 3.404091 1.086637 3.876451 2.149436 3.397523 4.605332 5.406421 7.944621 7.376553 3.377685 7.020937 8.112530 7.029322 4.307407 0.000000 4.570300 6.568273 8.557110 7.218982 7.435158 9.239138 8.740198 9.444908 5.225285 3.395014 2.154141 3.875920 1.086077 3.400099 2.153971 6.862928 7.261508 10.297837 9.489782 5.012218 9.010568 10.299558 9.906713 2.473373 4.962525 0.000000 4.570610 6.568056 8.556107 7.217854 7.435753 9.238889 8.740654 9.443670 5.225601 3.394901 3.875808 2.154132 3.400138 1.086156 2.154098 6.859971 7.262859 10.296858 9.490521 5.012648 9.288552 10.479091 9.450796 4.962491 2.473354 4.297007 0.000000 5.274259 7.423242 9.521787 8.131099 8.285166 10.207949 9.653622 10.432248 5.973497 3.868904 3.400085 3.400170 2.153989 2.154035 1.086017 7.748739 8.033448 11.293982 10.389712 5.657347 10.113503 11.402300 10.664742 4.292953 4.292976 2.480786 2.480810 0.000000 1.8364666 0.2381107 0.2279525 -9.90789 -9.90709 -9.90533 -9.89883 -9.89800 -9.89798 -9.89491 -9.89488 -9.89241 -9.88780 -0.86888 -0.79695 -0.77282 -0.71918 -0.69843 -0.67631 -0.66575 -0.62802 -0.59495 -0.55237 -0.54835 -0.52921 -0.50487 -0.47414 -0.45965 -0.43399 -0.41205 -0.41110 -0.40525 -0.38860 -0.38389 -0.38300 -0.37281 -0.36905 -0.34098 -0.33975 -0.33133 -0.31265 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22.55091 22.56782 22.61961 22.64203 22.65813 22.68294 22.69772 22.71516 22.80196 22.81023 31.55954 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 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 -14.00119 -9.94703 -9.92951 -9.91364 -9.91347 -9.90789 -9.90709 -9.90533 -9.89883 -9.89800 -9.89798 -9.89491 -9.89488 -9.89241 -9.88780 -0.86888 -0.79695 -0.77282 -0.71918 -0.69843 -0.67631 -0.66575 -0.62802 -0.59495 -0.55237 -0.54835 -0.52921 -0.50487 -0.47414 -0.45965 -0.43399 -0.41205 -0.41110 -0.40525 -0.38860 -0.38389 -0.38300 -0.37281 -0.36905 -0.34098 -0.33975 -0.33133 -0.31265 -0.30748 -0.30657 -0.30258 -0.28525 -0.25119 -0.22589 -0.22429 -0.22097 -0.18878 -0.08480 -0.03640 -0.03100 -0.02008 0.00633 0.09235 0.10094 0.10599 0.11017 0.11354 0.12001 0.13146 0.14051 0.14444 0.14860 0.15121 0.15890 0.16380 0.16571 0.16621 0.18740 0.19393 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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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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|27 H 1S|2S|28 H 1S|2S 1.15967 0.83039 0.87369 0.80572 0.96718 1.11591 0.85702 -0.03569 0.25240 0.27619 1.17430 0.81389 0.76061 0.37205 0.91770 0.94019 0.78336 -0.13955 -0.30843 0.21037 1.17437 0.81396 0.76060 0.34605 0.93229 0.91822 0.75137 -0.23140 -0.14608 0.21124 1.17432 0.81387 0.75083 0.58031 0.93471 0.94979 0.75478 0.12451 0.23470 0.21546 1.17434 0.81402 0.75281 0.54295 0.93482 0.93899 0.76141 0.09598 0.13990 0.24903 1.17437 0.81402 0.75556 0.53103 0.94488 0.92513 0.75947 0.21019 0.06388 0.23988 1.17437 0.81410 0.75608 0.50487 0.93075 0.94135 0.75524 0.00511 0.10066 0.24031 1.17415 0.81429 0.72534 0.71832 0.92715 0.89771 0.93264 0.22186 0.17068 0.23121 1.17448 0.81390 0.77359 0.55538 0.93211 0.91813 0.72246 0.05817 0.25542 0.21484 1.17433 0.81391 0.76856 0.34484 0.85968 0.79569 0.95588 -0.12350 0.19952 -0.13096 1.17432 0.81406 0.75106 0.51883 0.92526 0.79030 0.92924 0.08157 0.24686 0.17259 1.17432 0.81406 0.75107 0.51874 0.92529 0.79039 0.92922 0.08158 0.24693 0.17256 1.17439 0.81413 0.75680 0.50266 0.92196 0.75892 0.94130 0.01366 0.23892 0.09127 1.17439 0.81413 0.75680 0.50269 0.92193 0.75891 0.94127 0.01359 0.23884 0.09140 1.17436 0.81417 0.75316 0.51471 0.93920 0.77793 0.91541 0.15120 0.24590 -0.02891 0.51481 0.20070 0.51951 0.24144 0.52039 0.23619 0.52063 0.24620 0.51481 0.25659 0.51317 0.25506 0.51420 0.26275 0.51163 0.24854 0.51772 0.23082 0.51775 0.23080 0.52065 0.24827 0.52062 0.24838 0.52064 0.24821 -1.5581 1.2329 -0.0506 1.9875 -73.8363 -85.8243 -85.7140 2.8113 0.1751 0.0520 7.9553 -4.0328 -3.9225 2.8113 0.1751 0.0520 -11.0141 13.7690 -0.8322 -27.1837 6.2127 -0.1402 28.9896 -2.7460 0.1242 -0.3156 -5022.8265 -593.9257 -322.8977 2.8821 -4.5212 -57.6322 -1.4287 3.7209 2.1294 -1053.2265 -966.3627 -175.1536 1.5616 0.7686 -0.6464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:8,15,13,14,7,6,5,11,12,4,9,3,2,10,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s1s2;s1;s10;s10;s11;s12;s13s14;s4;s5;s6;s7;s9;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.441473 0.000000 4.330675 2.467821 0.000000 2.918828 1.420789 1.412652 0.000000 3.704340 1.419905 2.852277 2.454833 0.000000 5.131913 2.824202 1.422817 2.435462 2.445698 0.000000 4.887769 2.449382 2.468557 2.823102 1.410687 1.413042 0.000000 5.304102 3.862524 1.519102 2.551223 4.371201 2.556892 3.859960 0.000000 1.304636 1.477267 3.823889 2.525253 2.499047 4.301369 3.794235 5.075718 0.000000 1.423422 3.764670 5.753887 4.341722 4.887057 6.525858 6.169834 6.688608 2.389261 0.000000 2.466414 4.634505 6.583781 5.202484 5.685138 7.343251 6.965355 7.484254 3.301032 1.421502 0.000000 2.466884 4.624509 6.585293 5.204541 5.668241 7.339104 6.952882 7.484014 3.287701 1.421558 2.455074 0.000000 3.754794 5.980865 7.972562 6.579958 6.979255 8.728509 8.299806 8.847983 4.584900 2.453849 1.411782 2.826246 0.000000 3.755177 5.973319 7.973848 6.581623 6.965802 8.725157 8.289596 8.847746 4.575556 2.453981 2.826365 1.411833 2.441800 0.000000 4.265815 6.557538 8.593470 7.180820 7.546755 9.352545 8.896945 9.465874 5.113082 2.843572 2.455608 2.455531 1.414858 1.414793 0.000000 2.579942 2.162585 2.188809 1.096110 3.434488 3.441318 3.918757 2.781366 2.715184 3.924577 4.764102 4.776155 6.101696 6.111027 6.684790 0.000000 4.009718 2.183622 3.949421 3.449044 1.097155 3.442449 2.181389 5.468339 2.706986 4.961150 5.687488 5.663909 6.873924 6.854835 7.396239 4.335724 0.000000 6.209630 3.921153 2.180686 3.429469 3.437183 1.096961 2.175917 2.757167 5.398291 7.611290 8.415707 8.413988 9.807351 9.805994 10.442766 4.352303 4.345935 0.000000 5.847848 3.443912 3.457315 3.918569 2.177184 2.176964 1.095504 4.732773 4.674302 7.063290 7.823474 7.808960 9.121800 9.109659 9.709541 5.014249 2.514631 2.501815 0.000000 2.110662 2.201950 4.668726 3.491006 2.665218 4.881062 4.073039 6.024945 1.111309 2.657790 3.416384 3.391542 4.532624 4.514337 4.999298 3.810337 2.399426 5.957288 4.759886 0.000000 5.123255 4.130174 2.180304 2.734599 4.893086 3.417188 4.607152 1.103971 5.134241 6.432906 7.102771 7.297758 8.436105 8.599950 9.115423 2.572313 5.970391 3.729316 5.549849 6.163178 0.000000 6.267526 4.626834 2.182019 3.436327 4.888418 2.705822 4.103601 1.104031 5.935198 7.664940 8.391455 8.516992 9.775052 9.882429 10.458093 3.794286 5.966571 2.483081 4.797520 6.818699 1.787777 0.000000 5.636386 4.333431 2.175916 3.050145 4.866585 3.115098 4.373453 1.107288 5.478129 6.982142 7.919615 7.592651 9.235992 8.958685 9.708925 3.162930 5.941985 3.241883 5.214097 6.434054 1.779529 1.781664 0.000000 2.687192 4.495513 6.298276 4.995729 5.504262 7.035850 6.702043 7.176352 3.356739 2.177373 1.095255 3.444000 2.184952 3.921527 3.451075 4.603825 5.564454 8.072947 7.550618 3.548726 6.741567 7.997706 7.747049 0.000000 2.688005 4.477354 6.301105 4.999553 5.473467 7.028256 6.679193 7.175906 3.333623 2.177487 3.444041 1.095282 3.921436 2.184944 3.450986 4.625858 5.521894 8.069836 7.524108 3.506474 7.100366 8.229095 7.144577 4.342705 0.000000 4.634103 6.752433 8.695779 7.336178 7.705805 9.437187 9.004340 9.546723 5.407732 3.443386 2.170870 3.922331 1.096098 3.437432 2.180392 6.860466 7.574943 10.499262 9.800301 5.321524 9.073572 10.424821 10.012371 2.509554 5.017500 0.000000 4.634627 6.740519 8.697838 7.338797 7.684110 9.431643 8.987578 9.546272 5.393622 3.443539 3.922455 2.170963 3.437456 1.096103 2.180351 6.875180 7.544113 10.496978 9.780184 5.293808 9.343317 10.603459 9.553219 5.017594 2.509568 4.347033 0.000000 5.360943 7.643344 9.687787 8.275146 8.602823 10.443810 9.964895 10.544900 6.191137 3.938831 3.447927 3.447878 2.183467 2.183407 1.095259 7.763884 8.403186 11.535010 10.755919 6.017969 10.171823 11.540392 10.775171 4.357176 4.357107 2.516375 2.516332 0.000000 1.7594303 0.2283137 0.2182416 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6006 LenP2D= 20006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.83D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.965949931219 -595.053744119361 -0.087794188142 -595.188624765902 -0.134880646541 -595.193137886323 -0.004513120421 -595.202545155681 -0.009407269358 -595.203493193621 -0.000948037939 -595.203605274379 -0.000112080758 -595.203613046009 -0.000007771629 -595.203493642659 0.000119403350 -595.203493757544 -0.000000114886 -595.203493920953 -0.000000163409 -595.203494032658 -0.000000111705 -595.203494038546 -0.000000005889 -595.203494038926 -0.000000000380 -595.203494039089 -0.000000000163 -595.203494039106 -0.000000000017 -595.203494039 16 5.929589074685e+02 -3.066495206742e+03 1.036288506287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.12989032e-01 4.85079895e-01 -1.98883134e-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 27 28 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013807020 0.000591469 -0.000064322 0.014028037 -0.002773933 -0.000607888 -0.002221889 -0.011594332 0.002161597 -0.005612255 -0.010681683 -0.000236205 -0.002517142 0.015123311 0.000066192 -0.008769428 0.009108749 -0.000309052 -0.004590584 0.010196117 -0.000662578 -0.004306143 -0.006755332 0.003670941 0.005456654 0.001326357 0.000044497 -0.009127521 -0.004601495 0.000133025 0.004200470 -0.000210640 0.018411788 0.004188267 -0.000304096 -0.018400796 0.004035256 0.000169511 0.007900418 0.004135354 0.000180142 -0.007899603 0.016145386 0.002322270 -0.000087760 0.006483560 -0.001823328 0.000420836 0.005189140 0.005087762 0.000144715 -0.006452346 -0.002084244 0.000396129 -0.003305954 0.005583634 0.000116263 -0.000110886 0.003067415 0.000008530 0.003060095 -0.005761669 0.000605712 -0.006232751 -0.000413434 0.000109866 -0.001949305 -0.005831150 -0.005918632 -0.005131444 -0.001091723 0.003581340 -0.005150968 -0.001100682 -0.003626797 0.002857927 0.000685331 0.005937799 0.002836830 0.000655865 -0.005892530 0.006668658 0.000929810 -0.000003485 0.018411788 0.006095935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -595.213062226913 -595.213140013295 -0.000077786382 -595.213139646683 0.000000366612 -595.213110866641 0.000028780042 -595.213109117638 0.000001749003 -595.213111320111 -0.000002202473 -595.213111312682 0.000000007429 -595.213111325747 -0.000000013065 -595.213111326367 -0.000000000620 -595.213111326418 -0.000000000051 -595.213111326437 -0.000000000019 -595.213111326 11 5.920353975866e+02 -3.036500277347e+03 1.021844534129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 -14.005107 -9.954036 -9.937864 -9.922530 -9.920691 -9.914317 -9.913362 -9.912303 -9.905666 -9.902880 -9.902863 -9.900432 -9.900346 -9.897618 -9.895196 -0.860131 -0.786695 -0.763621 -0.712145 -0.693060 -0.670137 -0.662554 -0.625853 -0.591749 -0.550039 -0.543274 -0.528514 -0.501604 -0.470346 -0.456399 -0.433008 -0.412723 -0.404586 -0.403747 -0.386349 -0.380926 -0.376942 -0.369179 -0.368842 -0.342031 -0.337228 -0.327130 -0.314744 -0.307977 -0.306013 -0.301995 -0.284014 -0.250470 -0.225716 -0.221440 -0.220647 -0.184749 -0.087200 -0.041289 -0.033462 -0.025570 -0.000294 0.088911 0.096161 0.097695 0.103283 0.107314 0.117173 0.127527 0.135801 0.138275 0.144748 0.145034 0.155641 0.159368 0.160704 0.163806 0.181263 0.188865 0.203825 0.221878 0.223427 0.228669 0.237107 0.244632 0.255366 0.258296 0.272377 0.278203 0.281197 0.291688 0.296008 0.299120 0.323391 0.335401 0.338162 0.346375 0.352970 0.355012 0.355555 0.361910 0.363835 0.372065 0.386418 0.387389 0.392570 0.399708 0.403341 0.404877 0.411325 0.415235 0.421550 0.428207 0.432763 0.437730 0.461511 0.463960 0.474333 0.488114 0.498234 0.511153 0.524457 0.539150 0.549692 0.596600 0.611042 0.613898 0.620532 0.630393 0.632803 0.642915 0.648400 0.676331 0.685818 0.717797 0.730755 0.750385 0.761767 0.849821 0.888765 0.898675 0.910585 0.916324 0.935548 0.939463 0.952397 0.974958 1.013806 1.035052 1.038883 1.049777 1.071709 1.090806 1.100026 1.108842 1.146706 1.158893 1.224727 1.231999 1.254394 1.298415 1.308829 1.344537 1.455896 1.476938 1.510708 22.275920 22.346570 22.516505 22.539171 22.545767 22.559495 22.604979 22.627923 22.639166 22.669173 22.670374 22.700562 22.774307 22.779426 31.553084 22.045515 15.954770 15.955621 15.956290 15.954240 15.954823 15.955669 15.955303 15.953484 15.956242 15.956298 15.955057 15.955390 15.956373 15.956026 1.921593 1.495879 1.541596 1.555399 1.594879 1.607231 1.711514 1.457311 1.615801 1.484301 1.449717 1.526014 1.406870 1.169909 1.086151 1.295313 1.433476 1.350167 1.314606 1.257529 1.306699 0.922860 1.184182 1.259097 1.176764 1.060790 1.115321 1.399984 1.355700 1.295564 1.403427 1.280185 1.370483 1.180671 1.129869 1.336906 1.542839 1.577682 1.400646 1.361259 1.503933 1.618306 1.163087 1.087740 1.559162 1.616617 1.283261 1.236478 1.157641 1.166473 1.182234 1.125410 1.133251 1.282763 1.204262 1.447392 1.025204 1.035816 1.121303 1.822220 1.112555 0.907197 1.311097 1.149590 1.445882 1.172906 1.176995 1.512795 1.432364 1.296525 1.271107 1.345776 1.334890 1.545848 1.542343 1.640048 1.356770 1.808832 1.451795 1.828181 2.034419 1.718656 1.834754 1.532430 1.681855 1.587380 1.726959 1.990422 1.766745 1.967636 1.711172 1.711123 2.081757 1.785643 2.256450 2.000351 2.393194 1.803583 1.723535 2.216558 1.630150 1.853868 1.737783 2.346558 2.103536 2.402554 2.148680 2.207086 3.365404 3.185449 2.023879 2.029088 2.436920 2.479667 2.187378 2.555442 2.479947 2.159474 2.457173 2.995246 3.002732 2.922186 2.969052 2.944302 2.965255 3.015878 2.957688 2.811188 2.897505 3.070180 2.724104 2.677764 2.874552 2.753049 2.737300 2.606959 2.514726 2.675435 2.613468 2.560033 2.637742 2.725007 2.738314 2.892028 3.074215 3.844099 57.411002 57.409006 57.413065 57.408294 57.410266 57.406011 57.403372 57.392716 57.391394 57.395219 57.386826 57.397843 57.380985 57.381643 80.066825 5.920353975866D+02 PT1053S 2017-07-12T10:37:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.102477 0.475490 0.469363 -0.533285 -0.404257 -0.418417 -0.222846 -0.813347 -0.418465 0.342043 -0.404101 -0.404149 -0.214003 -0.213947 -0.257127 0.284487 0.239056 0.243418 0.233175 0.228605 0.231764 0.223040 0.239828 0.251466 0.251447 0.231079 0.231002 0.231159 0.00000 -9.91432 -9.91336 -9.91230 -9.90567 -9.90288 -9.90286 -9.90043 -9.90035 -9.89762 -9.89520 -0.86013 -0.78669 -0.76362 -0.71215 -0.69306 -0.67014 -0.66255 -0.62585 -0.59175 -0.55004 -0.54327 -0.52851 -0.50160 -0.47035 -0.45640 -0.43301 -0.41272 -0.40459 -0.40375 -0.38635 -0.38093 -0.37694 -0.36918 -0.36884 -0.34203 -0.33723 -0.32713 -0.31474 -0.30798 -0.30601 -0.30200 -0.28401 -0.25047 -0.22572 -0.22144 -0.22065 -0.18475 -0.08720 -0.04129 -0.03346 -0.02557 -0.00029 0.08891 0.09616 0.09769 0.10328 0.10731 0.11717 0.12753 0.13580 0.13828 0.14475 0.14503 0.15564 0.15937 0.16070 0.16381 0.18126 0.18887 0.20382 0.22188 0.22343 0.22867 0.23711 0.24463 0.25537 0.25830 0.27238 0.27820 0.28120 0.29169 0.29601 0.29912 0.32339 0.33540 0.33816 0.34638 0.35297 0.35501 0.35556 0.36191 0.36383 0.37206 0.38642 0.38739 0.39257 0.39971 0.40334 0.40488 0.41132 0.41524 0.42155 0.42821 0.43276 0.43773 0.46151 0.46396 0.47433 0.48811 0.49823 0.51115 0.52446 0.53915 0.54969 0.59660 0.61104 0.61390 0.62053 0.63039 0.63280 0.64291 0.64840 0.67633 0.68582 0.71780 0.73075 0.75038 0.76177 0.84982 0.88876 0.89868 0.91059 0.91632 0.93555 0.93946 0.95240 0.97496 1.01381 1.03505 1.03888 1.04978 1.07171 1.09081 1.10003 1.10884 1.14671 1.15889 1.22473 1.23200 1.25439 1.29842 1.30883 1.34454 1.45590 1.47694 1.51071 22.27592 22.34657 22.51650 22.53917 22.54577 22.55949 22.60498 22.62792 22.63917 22.66917 22.67037 22.70056 22.77431 22.77943 31.55308 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 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 -14.00511 -9.95404 -9.93786 -9.92253 -9.92069 -9.91432 -9.91336 -9.91230 -9.90567 -9.90288 -9.90286 -9.90043 -9.90035 -9.89762 -9.89520 -0.86013 -0.78669 -0.76362 -0.71215 -0.69306 -0.67014 -0.66255 -0.62585 -0.59175 -0.55004 -0.54327 -0.52851 -0.50160 -0.47035 -0.45640 -0.43301 -0.41272 -0.40459 -0.40375 -0.38635 -0.38093 -0.37694 -0.36918 -0.36884 -0.34203 -0.33723 -0.32713 -0.31474 -0.30798 -0.30601 -0.30200 -0.28401 -0.25047 -0.22572 -0.22144 -0.22065 -0.18475 -0.08720 -0.04129 -0.03346 -0.02557 -0.00029 0.08891 0.09616 0.09769 0.10328 0.10731 0.11717 0.12753 0.13580 0.13828 0.14475 0.14503 0.15564 0.15937 0.16070 0.16381 0.18126 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-0.51852 0.22435 0.00567 -0.00146 -0.12858 0.01931 0.03311 0.12923 -0.30016 0.26242 -0.38683 0.00070 -0.03037 0.24881 -0.00527 -0.24106 0.08799 -0.88258 1.62471 2.16240 -0.15979 -2.43587 0.25459 -0.68429 -0.10080 1.22991 -0.59793 0.02486 0.27008 -0.02467 0.00609 -0.34394 0.20907 -0.08817 -0.03036 -0.37360 -0.00467 -0.40213 -0.74114 0.24590 0.12019 -0.99547 -0.34733 0.02385 -0.05422 -0.05527 0.52720 -0.62187 -1.95795 0.46181 -0.01858 0.93371 -3.38474 0.90232 0.06138 -0.28254 0.52791 0.20774 -1.67825 -1.66019 -0.05439 -0.07727 0.00511 0.14200 0.00081 -0.00068 -0.01181 -0.00464 0.00425 0.00023 0.00856 0.00031 -0.04066 -0.01111 -0.04866 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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|27 H 1S|2S|28 H 1S|2S 1.15965 0.83044 0.87029 0.79118 0.96074 1.12197 0.85890 -0.03398 0.26722 0.28052 1.17437 0.81397 0.75869 0.40588 0.90322 0.92616 0.77642 -0.13186 -0.29876 0.21732 1.17443 0.81402 0.75881 0.38533 0.91859 0.90388 0.74649 -0.22210 -0.14086 0.21372 1.17437 0.81391 0.75037 0.59881 0.92857 0.93682 0.74773 0.12392 0.22040 0.22318 1.17439 0.81405 0.75265 0.56185 0.92493 0.92996 0.75365 0.08258 0.13954 0.25387 1.17442 0.81406 0.75523 0.55109 0.93614 0.91289 0.75220 0.19828 0.05114 0.24632 1.17441 0.81414 0.75544 0.51899 0.92247 0.93141 0.75355 0.01860 0.08642 0.24450 1.17419 0.81432 0.72331 0.73301 0.92232 0.88361 0.92641 0.22848 0.16989 0.23227 1.17450 0.81397 0.77313 0.55391 0.91900 0.92105 0.71936 0.05965 0.25405 0.21605 1.17440 0.81402 0.76628 0.38225 0.83990 0.79066 0.94204 -0.11321 0.20724 -0.12663 1.17438 0.81411 0.75083 0.53864 0.91674 0.78303 0.91695 0.07196 0.25779 0.16585 1.17438 0.81411 0.75080 0.53837 0.91699 0.78316 0.91660 0.07237 0.25844 0.16462 1.17443 0.81416 0.75677 0.51394 0.91515 0.75152 0.93299 0.00993 0.24804 0.08613 1.17443 0.81416 0.75674 0.51413 0.91504 0.75157 0.93305 0.00961 0.24807 0.08682 1.17440 0.81421 0.75261 0.52950 0.93415 0.77095 0.90381 0.14628 0.25327 -0.02293 0.51085 0.21051 0.51489 0.25330 0.51587 0.24991 0.51593 0.25558 0.51246 0.26078 0.50939 0.25832 0.51033 0.26687 0.50663 0.25519 0.51392 0.24258 0.51394 0.24275 0.51611 0.25995 0.51610 0.26003 0.51599 0.25740 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.106945 0.454605 0.447679 -0.518072 -0.387475 -0.391772 -0.219915 -0.807814 -0.404670 0.323040 -0.390274 -0.389834 -0.203064 -0.203641 -0.256253 0.278645 0.231801 0.234219 0.228491 0.226754 0.232283 0.222801 0.238182 0.243500 0.243306 0.223941 0.223871 0.226611 0.00000 -6.75479290e-01 4.06915996e-01 -2.87587703e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7169 1.0343 -0.0731 2.0057 -73.5289 -85.3713 -86.3043 2.2125 0.2261 -0.0242 8.2060 -3.6365 -4.5694 2.2125 0.2261 -0.0242 -12.2477 8.9781 -1.2093 -31.1073 -2.5876 -0.3218 30.7414 -4.6776 -0.2942 -0.6336 -5202.0994 -616.5608 -330.8730 -2.6883 -4.3225 -32.5732 0.9344 3.9025 4.3744 -1099.6926 -1013.0044 -183.2194 2.0950 1.8605 3.9644 0 -595.2131113 7.33E-9 1.027E-4 6.1009319,-2.7036626,-3.3972693,1.6449507,0.1680737,-0.0180198 C01 [X(C14H13N1)] -0.6754793 0.406916 -0.0287588 @ -0.000406634 -0.000410039 0.000281164 0.000131455 -0.000122946 -0.000003559 -0.000060741 0.000048199 0.000020371 -0.000018757 0.000051975 0.000018881 -0.000117425 -0.000005784 -0.000005101 0.000039528 -0.000020712 -0.000029403 0.000040754 -0.000028328 -0.000001657 0.000040855 -0.000041789 -0.000022433 0.000090025 0.000294197 -0.000162581 0.000426468 0.000230732 -0.000114355 -0.000035844 -0.000078584 -0.000004748 -0.000041024 0.000081126 0.000027749 -0.000040552 -0.000016819 -0.000043936 0.000015112 -0.000031203 0.000058845 -0.000007970 0.000014342 -0.000028903 0.000007678 -0.000023022 0.000008358 0.000017005 0.000024017 0.000004205 -0.000026493 -0.000003102 0.000002353 0.000001208 0.000017338 -0.000001465 -0.000036758 -0.000022108 0.000002970 0.000055023 -0.000005677 -0.000007525 -0.000038185 0.000023683 0.000026626 -0.000021434 0.000004857 -0.000012057 -0.000009353 0.000000776 0.000008114 -0.000006434 -0.000001622 -0.000022631 -0.000005431 0.000007680 0.000026093 -0.000003778 -0.000000734 -0.000025946 0.000011701 0.000013547 0.000000569 182.15649999999994 AuxInfo=1/0/N:8,15,13,14,7,6,5,11,12,4,9,3,2,10,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s1s2;s1;s10;s10;s11;s12;s13s14;s4;s5;s6;s7;s9;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000138857 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:8,15,13,14,7,6,5,11,12,4,9,3,2,10,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s1s2;s1;s10;s10;s11;s12;s13s14;s4;s5;s6;s7;s9;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8207.inp" -scrdir="/scratch/" chk=000138857-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138857 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000433 0.000104 0.146911 0.032654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.600150e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 827.4072293422 176 412 176 52 52 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:8,15,13,14,7,6,5,11,12,4,9,3,2,10,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s1s2;s1;s10;s10;s11;s12;s13s14;s4;s5;s6;s7;s9;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.441473 0.000000 4.330676 2.467821 0.000000 2.918829 1.420790 1.412652 0.000000 3.704340 1.419904 2.852277 2.454833 0.000000 5.131913 2.824202 1.422817 2.435462 2.445698 0.000000 4.887769 2.449382 2.468558 2.823103 1.410687 1.413042 0.000000 5.304102 3.862524 1.519102 2.551222 4.371201 2.556892 3.859960 0.000000 1.304636 1.477267 3.823889 2.525254 2.499047 4.301369 3.794235 5.075718 0.000000 1.423421 3.764669 5.753887 4.341722 4.887057 6.525858 6.169833 6.688608 2.389260 0.000000 2.466414 4.634505 6.583781 5.202484 5.685138 7.343251 6.965355 7.484254 3.301031 1.421503 0.000000 2.466884 4.624509 6.585294 5.204542 5.668241 7.339104 6.952882 7.484014 3.287701 1.421558 2.455075 0.000000 3.754794 5.980865 7.972561 6.579958 6.979255 8.728509 8.299806 8.847982 4.584900 2.453849 1.411782 2.826246 0.000000 3.755176 5.973319 7.973848 6.581623 6.965802 8.725157 8.289596 8.847745 4.575555 2.453981 2.826365 1.411832 2.441801 0.000000 4.265814 6.557537 8.593470 7.180820 7.546755 9.352545 8.896945 9.465874 5.113081 2.843572 2.455608 2.455531 1.414859 1.414794 0.000000 2.579942 2.162586 2.188809 1.096111 3.434488 3.441319 3.918758 2.781366 2.715184 3.924577 4.764102 4.776155 6.101696 6.111027 6.684789 0.000000 4.009718 2.183622 3.949422 3.449044 1.097155 3.442448 2.181389 5.468339 2.706987 4.961150 5.687488 5.663910 6.873924 6.854835 7.396239 4.335724 0.000000 6.209631 3.921154 2.180687 3.429469 3.437183 1.096961 2.175917 2.757168 5.398292 7.611290 8.415707 8.413988 9.807352 9.805994 10.442766 4.352304 4.345935 0.000000 5.847848 3.443911 3.457316 3.918569 2.177184 2.176963 1.095504 4.732773 4.674302 7.063289 7.823474 7.808959 9.121799 9.109658 9.709541 5.014250 2.514631 2.501815 0.000000 2.110662 2.201950 4.668727 3.491007 2.665219 4.881062 4.073039 6.024945 1.111309 2.657790 3.416384 3.391542 4.532623 4.514337 4.999297 3.810337 2.399427 5.957289 4.759886 0.000000 5.123255 4.130174 2.180303 2.734598 4.893085 3.417188 4.607152 1.103971 5.134240 6.432906 7.102771 7.297758 8.436105 8.599949 9.115423 2.572314 5.970391 3.729316 5.549849 6.163178 0.000000 6.267526 4.626834 2.182018 3.436327 4.888417 2.705822 4.103602 1.104031 5.935198 7.664940 8.391454 8.516992 9.775052 9.882428 10.458092 3.794286 5.966571 2.483081 4.797520 6.818699 1.787776 0.000000 5.636386 4.333431 2.175915 3.050144 4.866584 3.115098 4.373453 1.107288 5.478129 6.982142 7.919615 7.592651 9.235992 8.958684 9.708924 3.162930 5.941984 3.241883 5.214097 6.434055 1.779529 1.781664 0.000000 2.687192 4.495513 6.298276 4.995729 5.504262 7.035850 6.702043 7.176352 3.356739 2.177373 1.095255 3.444001 2.184952 3.921528 3.451075 4.603825 5.564454 8.072947 7.550618 3.548726 6.741567 7.997705 7.747049 0.000000 2.688005 4.477354 6.301105 4.999553 5.473467 7.028256 6.679193 7.175906 3.333623 2.177487 3.444042 1.095282 3.921436 2.184944 3.450986 4.625858 5.521895 8.069837 7.524108 3.506474 7.100366 8.229095 7.144577 4.342706 0.000000 4.634103 6.752433 8.695779 7.336178 7.705805 9.437187 9.004340 9.546722 5.407732 3.443387 2.170870 3.922332 1.096098 3.437433 2.180392 6.860465 7.574943 10.499262 9.800300 5.321524 9.073572 10.424820 10.012371 2.509554 5.017500 0.000000 4.634626 6.740518 8.697838 7.338797 7.684110 9.431643 8.987577 9.546272 5.393622 3.443538 3.922454 2.170962 3.437456 1.096102 2.180350 6.875179 7.544112 10.496977 9.780184 5.293807 9.343317 10.603458 9.553219 5.017594 2.509568 4.347033 0.000000 5.360943 7.643344 9.687787 8.275147 8.602823 10.443810 9.964894 10.544900 6.191136 3.938831 3.447926 3.447878 2.183467 2.183408 1.095260 7.763884 8.403187 11.535010 10.755919 6.017968 10.171823 11.540391 10.775171 4.357176 4.357107 2.516375 2.516332 0.000000 C14H13N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:8,15,13,14,7,6,5,11,12,4,9,3,2,10,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s1s2;s1;s10;s10;s11;s12;s13s14;s4;s5;s6;s7;s9;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7594300 0.2283138 0.2182416 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= 6786 NPrTT= 34807 LenC2= 6006 LenP2D= 20006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.83D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.995652432746 -595.075906714313 -0.080254281567 -595.194011770335 -0.118105056022 -595.199099576073 -0.005087805738 -595.211210928888 -0.012111352814 -595.212948055900 -0.001737127012 -595.213125063591 -0.000177007691 -595.213134319042 -0.000009255451 -595.213104594643 0.000029724399 -595.213104511162 0.000000083481 -595.213104853276 -0.000000342113 -595.213104911590 -0.000000058315 -595.213104919754 -0.000000008164 -595.213104920250 -0.000000000496 -595.213104920367 -0.000000000116 -595.213104920394 -0.000000000028 -595.213104920 16 5.920354275250e+02 -3.036500333618e+03 1.021844571830e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094559. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.41D-15 1.15D-09 XBig12= 5.83D+02 1.61D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.41D-15 1.15D-09 XBig12= 8.88D+01 1.91D+00. 84 vectors produced by pass 2 Test12= 7.41D-15 1.15D-09 XBig12= 3.51D-01 7.75D-02. 84 vectors produced by pass 3 Test12= 7.41D-15 1.15D-09 XBig12= 7.73D-05 1.06D-03. 58 vectors produced by pass 4 Test12= 7.41D-15 1.15D-09 XBig12= 2.73D-08 2.57D-05. 9 vectors produced by pass 5 Test12= 7.41D-15 1.15D-09 XBig12= 3.06D-12 1.81D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.15D-09 XBig12= 8.20D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 405 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.341 4.963 124.323 -0.151 -0.056 108.555 459.212 21.407 242.744 -0.018 -0.620 206.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1228.900S 2017-07-12T10:42:29.000+02:00 -14.00511 -9.95404 -9.93786 -9.92253 -9.92069 -9.91432 -9.91336 -9.91230 -9.90567 -9.90288 -9.90286 -9.90043 -9.90034 -9.89762 -9.89520 -0.86013 -0.78669 -0.76362 -0.71214 -0.69306 -0.67014 -0.66255 -0.62585 -0.59175 -0.55004 -0.54327 -0.52851 -0.50160 -0.47035 -0.45640 -0.43301 -0.41272 -0.40458 -0.40375 -0.38635 -0.38093 -0.37694 -0.36918 -0.36884 -0.34203 -0.33723 -0.32713 -0.31474 -0.30798 -0.30601 -0.30199 -0.28401 -0.25047 -0.22572 -0.22144 -0.22065 -0.18475 -0.08720 -0.04129 -0.03346 -0.02557 -0.00029 0.08891 0.09616 0.09770 0.10328 0.10731 0.11717 0.12753 0.13580 0.13828 0.14475 0.14503 0.15564 0.15937 0.16070 0.16381 0.18126 0.18887 0.20383 0.22188 0.22343 0.22867 0.23711 0.24463 0.25537 0.25830 0.27238 0.27820 0.28120 0.29169 0.29601 0.29912 0.32339 0.33540 0.33817 0.34638 0.35297 0.35501 0.35556 0.36191 0.36383 0.37207 0.38642 0.38739 0.39257 0.39971 0.40334 0.40488 0.41133 0.41523 0.42155 0.42821 0.43277 0.43773 0.46151 0.46396 0.47433 0.48812 0.49823 0.51115 0.52446 0.53915 0.54969 0.59660 0.61104 0.61390 0.62053 0.63039 0.63280 0.64292 0.64840 0.67633 0.68582 0.71780 0.73076 0.75039 0.76177 0.84982 0.88877 0.89868 0.91059 0.91632 0.93555 0.93946 0.95240 0.97496 1.01381 1.03505 1.03888 1.04978 1.07171 1.09081 1.10003 1.10884 1.14671 1.15889 1.22473 1.23200 1.25440 1.29842 1.30883 1.34454 1.45590 1.47694 1.51071 22.27592 22.34657 22.51651 22.53917 22.54577 22.55950 22.60498 22.62792 22.63917 22.66917 22.67037 22.70056 22.77431 22.77943 31.55309 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.106945 0.454602 0.447691 -0.518085 -0.387474 -0.391770 -0.219919 -0.807807 -0.404654 0.323028 -0.390253 -0.389846 -0.203069 -0.203642 -0.256253 0.278652 0.231798 0.234220 0.228492 0.226750 0.232279 0.222798 0.238179 0.243493 0.243310 0.223943 0.223871 0.226611 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 C C C C C C C C C C C C C C -0.106945 0.454602 0.447691 -0.239433 -0.155675 -0.157550 0.008573 -0.114552 -0.177905 0.323028 -0.146760 -0.146536 0.020874 0.020229 -0.029642 0.00000 -6.71224284e-01 -4.14337922e-01 2.20144537e-02 2.71341001e+02 4.96324646e+00 1.24323109e+02 -1.51015220e-01 -5.60833243e-02 1.08555406e+02 -74.2747 -16.9124 -7.2566 -0.0005 -0.0003 0.0003 0.2605 7.4106 46.9731 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -74.2575 -15.9652 46.9462 55.9204 77.7958 141.0040 199.9572 246.6458 252.6313 310.7066 394.8492 396.9282 416.2983 451.7116 513.4442 523.1875 537.9603 563.5312 613.6335 642.4090 695.7809 703.4551 735.1960 766.9622 796.4625 813.3604 832.4543 894.7353 906.9431 935.2755 939.4414 961.1205 981.3188 983.6407 984.8407 988.6713 993.2672 1010.2584 1022.3556 1051.3505 1076.5572 1097.5775 1147.1953 1168.5445 1178.2006 1180.6516 1199.8443 1264.1087 1298.0325 1306.6301 1368.4034 1370.3496 1393.7730 1400.2512 1434.4564 1436.7154 1465.6532 1473.4294 1475.3552 1485.8621 1578.6372 1593.9390 1604.6430 1614.0130 1641.8558 2950.0309 2978.2563 3060.1367 3088.5522 3118.3473 3123.9063 3126.6764 3131.0666 3141.5171 3147.5294 3153.8778 3156.0403 3167.0968 3.9461 1.0136 4.6169 4.6405 3.7567 4.7416 3.0178 4.9726 2.9441 3.4237 3.2358 3.4792 3.6968 3.2188 5.5477 4.0802 4.3700 3.7850 6.4824 6.2342 1.9962 1.9862 3.0955 2.2824 1.4704 5.7576 1.2438 1.4584 1.3236 1.4241 2.1525 1.3660 1.9321 2.3681 1.4279 6.0759 1.5601 1.6094 2.1474 1.5788 1.5397 1.6641 2.0724 1.0507 1.1601 1.0972 2.4107 2.0879 1.4240 1.3764 2.0742 5.8983 3.0559 1.3018 2.4122 2.3562 2.1572 1.2327 1.2898 1.7857 6.1815 5.8218 6.2124 6.3391 8.2727 1.0878 1.0387 1.0951 1.1000 1.0866 1.0843 1.0917 1.0880 1.0918 1.0923 1.0964 1.0989 1.1015 0.0128 0.0002 0.0060 0.0085 0.0134 0.0555 0.0711 0.1782 0.1107 0.1947 0.2972 0.3230 0.3775 0.3870 0.8617 0.6580 0.7451 0.7082 1.4381 1.5158 0.5694 0.5791 0.9858 0.7910 0.5496 2.2442 0.5078 0.6879 0.6414 0.7339 1.1193 0.7435 1.0962 1.3500 0.8160 3.4992 0.9069 0.9678 1.3224 1.0282 1.0514 1.1811 1.6069 0.8453 0.9488 0.9012 2.0447 1.9657 1.4137 1.3846 2.2883 6.5258 3.4976 1.5038 2.9244 2.8655 2.7303 1.5767 1.6542 2.3229 9.0764 8.7147 9.4247 9.7295 13.1391 5.5775 5.4281 6.0421 6.1821 6.2253 6.2343 6.2879 6.2845 6.3484 6.3756 6.4253 6.4490 6.5099 2.8122 0.7391 1.4451 0.4489 1.4037 2.5560 5.9239 0.1865 3.6319 0.7926 0.9741 4.6620 6.8875 2.8843 2.6093 6.1910 11.8062 0.0068 0.0686 8.6816 36.8408 29.8694 31.7373 45.7989 37.0839 53.2281 0.0508 5.6255 0.4490 1.2308 6.8462 0.0007 0.4391 0.1719 5.3744 0.7579 14.3243 0.0713 16.4693 17.7099 8.9226 8.9869 110.2837 0.3525 0.4822 1.2200 29.2031 2.9864 17.8598 0.0828 6.8583 2.8142 1.3068 17.5301 1.9479 15.7693 11.3495 23.3081 17.5415 50.0844 5.4604 7.1733 134.0556 19.4863 281.9552 45.1810 30.6854 21.1928 16.8773 0.3933 3.5925 22.2928 6.1751 4.0925 20.3032 32.4659 33.1301 21.6641 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.21 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 -0.13 0.00 0.00 0.10 -0.08 -0.18 0.05 0.08 0.18 0.06 -0.07 -0.16 -0.02 0.07 0.16 -0.01 0.00 0.00 -0.06 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