Gaussian 09 GINC-KIMIK2074 CBGUSER 000160248 EM64L-G09RevD.01 5-Sep-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 134.1137 0 1 AuxInfo=1/0/N:10,11,8,3,5,2,6,9,7,4,1/E:(1,2)/CRV:5.3,7.3,9.3,10.3/rA:30NCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s4;s1s6;s7;s7;s2;s2;s3;s3;s5;s6;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16296.inp" -scrdir="/scratch/" chk=000160248.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 000160248 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 9 29 30 3 4 12 13 5 14 15 6 8 7 16 9 17 10 11 18 19 20 21 22 23 24 25 26 27 28 1.4611 1.0191 1.0192 1.5345 1.5145 1.0987 1.097 1.5037 1.0978 1.0929 1.3478 1.5077 1.3464 1.0896 1.501 1.0903 1.502 1.5058 1.092 1.0949 1.0958 1.0947 1.0926 1.0947 1.095 1.0947 1.0921 1.0946 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 9 29 3 3 3 4 4 12 2 2 2 5 5 14 2 2 6 3 3 7 4 4 9 5 5 10 4 4 4 18 18 19 1 1 1 6 6 21 7 7 7 23 23 24 7 7 7 26 26 27 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 30 30 4 12 13 12 13 13 5 14 15 14 15 15 6 8 8 7 16 16 9 17 17 10 11 11 18 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 110.1057 109.9757 106.8428 113.7787 109.1667 109.3889 109.2111 109.6461 105.3023 112.6606 107.9607 109.8121 107.1329 113.4153 105.4214 124.9379 115.0797 119.9657 128.1332 114.6111 117.2554 128.0157 116.5164 115.4195 125.3627 120.3349 114.2987 114.4133 110.0097 109.9998 108.228 105.8847 108.0556 111.3454 108.4746 107.2241 109.2762 112.2499 108.144 110.4828 111.5323 110.4124 107.7557 108.7573 107.7938 113.9271 110.1907 110.0878 109.0983 105.4492 107.8278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 30 30 30 4 4 4 12 12 12 13 13 13 3 3 12 12 13 13 2 2 14 14 15 15 2 2 8 8 2 2 2 6 6 6 3 3 16 16 4 4 4 17 17 17 5 5 5 11 11 11 5 5 5 10 10 10 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 21 22 6 21 22 5 14 15 5 14 15 5 14 15 6 8 6 8 6 8 7 16 7 16 7 16 9 17 9 17 18 19 20 18 19 20 10 11 10 11 1 21 22 1 21 22 23 24 25 23 24 25 26 27 28 26 27 28 59.0321 -61.2502 -177.822 -58.4428 -178.7251 64.7031 -65.7183 176.1874 61.7368 56.546 -61.5483 -175.9989 171.2875 53.1932 -61.2574 94.8502 -86.645 -27.3896 151.1152 -142.2964 36.2084 120.9271 -59.2768 -120.4931 59.3029 -4.5975 175.1986 178.4452 1.1106 0.0084 -177.3263 -164.7578 73.1776 -45.7407 13.8274 -108.2372 132.8445 -179.9967 0.7456 0.2119 -179.0458 148.6761 -91.5155 28.4527 -33.9645 85.8439 -154.1879 118.5767 -1.2481 -121.0739 -62.1263 178.0489 58.2232 -28.432 94.5625 -146.6332 152.2322 -84.7734 34.0309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 180 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 5251 LenP2D= 17776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.71D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00162 0.00236 0.00334 0.00581 0.00705 0.00742 0.00868 0.01318 0.01492 0.01577 0.01673 0.02761 0.02848 0.03220 0.04035 0.04226 0.04904 0.05433 0.05489 0.06512 0.06879 0.06919 0.07061 0.07213 0.07300 0.07302 0.09417 0.09661 0.10382 0.12741 0.13094 0.13406 0.15674 0.15841 0.15971 0.15995 0.15998 0.16002 0.16003 0.16020 0.16049 0.16064 0.16090 0.16171 0.16406 0.21307 0.21958 0.22179 0.22582 0.22716 0.24530 0.25352 0.26052 0.29063 0.29305 0.31775 0.31884 0.31986 0.32179 0.32528 0.33483 0.33893 0.33929 0.34089 0.34108 0.34167 0.34178 0.34257 0.34279 0.34288 0.34332 0.34424 0.34515 0.34571 0.34745 0.34837 0.34904 0.36031 0.39463 0.44472 0.44683 0.55746 0.59790 RFO step: Lambda=-2.78374629D-08. 1 2 3 0.00223802 0.00000233 0.00000000 0.00000191 0.00000012 0.00000012 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 A49 A50 A51 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 2.81661 1.94118 1.94185 2.95115 2.88488 2.09336 2.10008 2.86389 2.09968 2.08827 2.58162 2.87097 2.57855 2.08326 2.87531 2.08450 2.87550 2.87156 2.08205 2.09369 2.09389 2.09287 2.08597 2.09524 2.08629 2.09497 2.08288 2.09478 2.09450 1.97077 1.95702 1.92696 2.00168 1.89893 1.87782 1.90914 1.90839 1.86276 1.96941 1.87161 1.91609 1.91001 1.94193 1.84957 2.09904 2.01300 2.17112 2.24153 1.99462 2.04703 2.24035 2.05060 1.99117 2.10812 2.17733 1.99773 1.97339 1.93329 1.92994 1.87821 1.88060 1.86399 1.98735 1.86689 1.88279 1.92294 1.94175 1.85593 1.93807 1.95102 1.93994 1.88691 1.85879 1.88552 1.97511 1.92944 1.93126 1.87870 1.88669 1.85795 1.21395 -0.91462 -2.90501 -0.97628 -3.10485 1.18794 -1.07598 3.10275 1.10096 1.06811 -1.03634 -3.03813 3.07997 0.97552 -1.02627 2.13806 -1.00959 -0.00052 3.13501 -2.03461 1.10092 2.30889 -0.83102 -1.89194 1.25133 0.14611 -2.99380 -3.09967 -0.01099 0.04857 3.13725 -3.01139 1.16202 -0.90095 0.12386 -1.98592 2.23429 3.13981 0.00351 -0.00351 -3.13981 2.03033 -2.15555 -0.10172 -1.05984 1.03746 3.09129 2.11129 0.00242 -2.10596 -1.03508 3.13924 1.03085 -0.04577 2.06304 -2.16623 3.10082 -1.07356 0.98036 0.00004 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00002 0.00002 0.00005 -0.00008 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00008 -0.00001 0.00003 0.00007 0.00001 -0.00003 0.00007 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00011 -0.00015 0.00010 -0.00010 0.00009 0.00006 0.00001 0.00020 0.00004 0.00000 -0.00024 0.00008 -0.00009 0.00009 -0.00018 0.00009 0.00012 -0.00009 -0.00002 -0.00008 -0.00002 0.00009 0.00000 0.00002 -0.00002 0.00008 -0.00007 -0.00014 -0.00002 0.00007 0.00009 0.00009 0.00005 0.00004 -0.00011 -0.00011 0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00008 0.00013 -0.00015 0.00006 0.00003 0.00001 0.00002 0.00006 -0.00004 0.00020 0.00025 0.00015 -0.00018 -0.00002 0.00007 -0.00009 0.00006 0.00015 -0.00008 0.00008 0.00017 0.00052 0.00077 0.00043 0.00068 0.00033 0.00058 -0.00100 -0.00139 -0.00099 -0.00138 -0.00121 -0.00160 0.00031 0.00019 0.00004 -0.00008 0.00142 0.00144 0.00147 0.00169 0.00171 0.00173 -0.00025 -0.00044 0.00015 -0.00004 -0.00168 -0.00163 -0.00172 -0.00156 -0.00150 -0.00159 -0.00143 -0.00147 -0.00148 -0.00126 -0.00130 -0.00132 -0.00022 -0.00010 -0.00010 -0.00040 -0.00028 -0.00027 0.00017 0.00003 0.00004 0.00005 0.00004 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00006 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00013 -0.00011 -0.00013 0.00004 -0.00003 -0.00002 -0.00006 0.00005 0.00001 0.00004 0.00000 -0.00004 -0.00003 -0.00002 0.00004 0.00002 0.00004 -0.00005 -0.00003 0.00002 0.00001 -0.00014 0.00004 0.00010 0.00000 0.00000 0.00000 -0.00008 -0.00003 0.00006 0.00001 0.00004 0.00001 -0.00006 -0.00002 -0.00001 0.00007 -0.00002 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00004 0.00000 0.00001 0.00001 0.00022 0.00018 0.00014 0.00059 0.00055 0.00052 0.00011 0.00012 0.00009 0.00004 0.00005 0.00003 0.00003 0.00004 0.00002 -0.00021 -0.00028 -0.00016 -0.00023 -0.00017 -0.00024 -0.00042 -0.00020 -0.00042 -0.00020 -0.00040 -0.00018 0.00007 0.00000 0.00015 0.00008 0.00098 0.00104 0.00101 0.00091 0.00098 0.00094 0.00016 0.00005 -0.00006 -0.00018 -0.00091 -0.00092 -0.00084 -0.00084 -0.00085 -0.00077 -0.00028 -0.00027 -0.00029 -0.00017 -0.00016 -0.00018 -0.00002 -0.00007 -0.00006 -0.00013 -0.00017 -0.00017 0.00007 0.00005 0.00006 0.00010 -0.00004 -0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00005 -0.00001 0.00002 0.00001 -0.00002 -0.00004 0.00006 0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00017 -0.00013 -0.00024 -0.00011 0.00007 -0.00012 0.00003 0.00010 0.00002 0.00024 0.00003 -0.00004 -0.00027 0.00006 -0.00005 0.00010 -0.00014 0.00004 0.00009 -0.00007 -0.00002 -0.00022 0.00003 0.00019 0.00000 0.00001 -0.00001 0.00000 -0.00009 -0.00009 -0.00001 0.00011 0.00010 0.00003 0.00004 0.00003 -0.00004 -0.00013 0.00008 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00002 -0.00008 0.00007 -0.00011 0.00007 0.00004 0.00003 0.00023 0.00024 0.00011 0.00080 0.00080 0.00067 -0.00007 0.00009 0.00016 -0.00005 0.00012 0.00018 -0.00005 0.00012 0.00018 0.00031 0.00049 0.00027 0.00045 0.00016 0.00035 -0.00142 -0.00159 -0.00141 -0.00158 -0.00160 -0.00177 0.00039 0.00019 0.00019 -0.00001 0.00240 0.00249 0.00248 0.00260 0.00268 0.00267 -0.00009 -0.00039 0.00008 -0.00022 -0.00259 -0.00255 -0.00256 -0.00240 -0.00236 -0.00237 -0.00171 -0.00173 -0.00177 -0.00144 -0.00146 -0.00150 -0.00024 -0.00017 -0.00016 -0.00053 -0.00045 -0.00044 2.81668 1.94123 1.94191 2.95125 2.88483 2.09334 2.10010 2.86385 2.09969 2.08827 2.58161 2.87102 2.57855 2.08328 2.87532 2.08448 2.87547 2.87162 2.08206 2.09371 2.09385 2.09286 2.08596 2.09526 2.08629 2.09496 2.08287 2.09476 2.09450 1.97059 1.95689 1.92672 2.00158 1.89900 1.87770 1.90917 1.90849 1.86278 1.96965 1.87164 1.91605 1.90974 1.94199 1.84952 2.09915 2.01286 2.17116 2.24162 1.99455 2.04702 2.24012 2.05063 1.99136 2.10812 2.17734 1.99772 1.97339 1.93320 1.92985 1.87820 1.88071 1.86409 1.98738 1.86693 1.88282 1.92290 1.94162 1.85601 1.93806 1.95105 1.93993 1.88692 1.85875 1.88554 1.97502 1.92951 1.93115 1.87877 1.88673 1.85798 1.21418 -0.91438 -2.90490 -0.97549 -3.10405 1.18862 -1.07605 3.10285 1.10112 1.06806 -1.03623 -3.03795 3.07992 0.97564 -1.02609 2.13837 -1.00910 -0.00025 3.13546 -2.03445 1.10126 2.30746 -0.83262 -1.89335 1.24975 0.14451 -2.99557 -3.09928 -0.01080 0.04876 3.13724 -3.00898 1.16451 -0.89847 0.12645 -1.98324 2.23697 3.13972 0.00312 -0.00343 -3.14003 2.02774 -2.15810 -0.10428 -1.06224 1.03510 3.08892 2.10958 0.00069 -2.10773 -1.03652 3.13778 1.02935 -0.04601 2.06287 -2.16639 3.10029 -1.07401 0.97991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.007466 0.002238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.337957e-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 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 9 29 30 3 4 12 13 5 14 15 6 8 7 16 9 17 10 11 18 19 20 21 22 23 24 25 26 27 28 1.4905 1.0272 1.0276 1.5617 1.5266 1.1078 1.1113 1.5155 1.1111 1.1051 1.3661 1.5193 1.3645 1.1024 1.5215 1.1031 1.5217 1.5196 1.1018 1.1079 1.108 1.1075 1.1038 1.1088 1.104 1.1086 1.1022 1.1085 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 9 29 3 3 3 4 4 12 2 2 2 5 5 14 2 2 6 3 3 7 4 4 9 5 5 10 4 4 4 18 18 19 1 1 1 6 6 21 7 7 7 23 23 24 7 7 7 26 26 27 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 30 30 4 12 13 12 13 13 5 14 15 14 15 15 6 8 8 7 16 16 9 17 17 10 11 11 18 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 112.9167 112.129 110.4066 114.6881 108.8006 107.5911 109.3855 109.3425 106.728 112.8391 107.2351 109.7839 109.4356 111.2644 105.9725 120.2663 115.3366 124.3962 128.4304 114.2832 117.2863 128.3623 117.4908 114.0858 120.7861 124.7518 114.4615 113.0669 110.7696 110.5775 107.6137 107.7506 106.7986 113.8667 106.9651 107.8758 110.1764 111.2542 106.3367 111.0435 111.7854 111.1502 108.112 106.501 108.0326 113.1653 110.5486 110.653 107.6416 108.0996 106.4529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 30 30 30 4 4 4 12 12 12 13 13 13 3 3 12 12 13 13 2 2 14 14 15 15 2 2 8 8 2 2 2 6 6 6 3 3 16 16 4 4 4 17 17 17 5 5 5 11 11 11 5 5 5 10 10 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 6 21 22 6 21 22 5 14 15 5 14 15 5 14 15 6 8 6 8 6 8 7 16 7 16 7 16 9 17 9 17 18 19 20 18 19 20 10 11 10 11 1 21 22 1 21 22 23 24 25 23 24 25 26 27 28 26 27 69.5541 -52.4039 -166.4447 -55.937 -177.895 68.0642 -61.6491 177.7747 63.0805 61.1982 -59.378 -174.0722 176.4694 55.8932 -58.801 122.5021 -57.8455 -0.0298 179.6226 -116.5746 63.0778 132.2895 -47.6142 -108.4003 71.6959 8.3717 -171.532 -177.5978 -0.6297 2.783 179.7511 -172.5397 66.579 -51.6206 7.0965 -113.7848 128.0156 179.8977 0.2009 -0.201 -179.8978 116.3296 -123.5039 -5.828 -60.7244 59.4421 177.118 120.9679 0.1389 -120.6628 -59.3058 179.8652 59.0635 -2.6222 118.2036 -124.116 177.6639 -61.5102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:10,11,8,3,5,2,6,9,7,4,1/E:(1,2)/CRV:5.3,7.3,9.3,10.3/rA:30NCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s4;s1s6;s7;s7;s2;s2;s3;s3;s5;s6;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.927650 0.000000 5.528914 1.534507 0.000000 3.693784 1.514480 2.553907 0.000000 5.030666 2.528630 1.503740 3.112483 0.000000 2.446261 2.539288 3.448804 1.347757 3.459891 0.000000 4.993177 3.637580 2.564104 3.820901 1.346446 3.978037 0.000000 4.347310 2.550020 3.361218 1.507710 4.173868 2.473775 4.658174 0.000000 1.461087 3.966287 4.810502 2.561474 4.713249 1.500974 4.922735 3.027773 0.000000 5.154725 4.899862 3.960211 4.960097 2.531735 4.764674 1.501973 5.899895 5.495253 0.000000 5.460346 4.160773 3.037800 4.139673 2.475556 4.514908 1.505814 4.490041 5.245238 2.526804 0.000000 4.987219 1.098660 2.160737 2.143762 2.745595 2.696773 3.988116 3.427495 4.178503 5.036426 4.826298 0.000000 5.776027 1.097011 2.162367 2.148078 3.460609 3.338289 4.564904 2.649129 4.650222 5.903636 4.899892 1.745463 0.000000 6.523872 2.144449 1.097753 3.473889 2.106863 4.388004 3.227622 4.250265 5.811203 4.518775 3.764888 2.474746 2.423124 0.000000 5.850431 2.164725 1.092917 2.820744 2.182179 3.868491 2.771281 3.130272 5.050422 4.270474 2.655268 3.065329 2.500731 1.742870 0.000000 5.110761 2.837078 2.193858 3.526719 1.089553 3.631396 2.084157 4.815592 4.933126 2.726756 3.454767 2.608789 3.795594 2.494625 3.112519 0.000000 2.617755 2.714972 3.528900 2.077771 3.251503 1.090251 3.881699 3.449504 2.201461 4.458020 4.755547 2.456987 3.636578 4.334550 4.202964 3.095706 0.000000 3.993249 3.502514 4.371200 2.196975 5.005946 2.650656 5.348663 1.092018 2.622744 6.449093 5.131276 4.245134 3.639004 5.303368 4.150641 5.601513 3.727072 0.000000 4.778234 2.914653 3.211823 2.145129 3.999611 3.115151 4.259384 1.094853 3.636761 5.562438 3.774881 3.936106 3.058524 4.124020 2.657692 4.836640 4.042950 1.771770 0.000000 5.284379 2.709841 3.673061 2.145744 4.764106 3.254290 5.425130 1.095840 3.894287 6.750206 5.268131 3.558593 2.349789 4.351580 3.433473 5.356231 4.126154 1.745976 1.772933 0.000000 2.084931 4.437518 5.517449 3.082610 5.565032 2.129851 5.918046 3.431645 1.094736 6.507947 6.278831 4.533748 4.961992 6.447578 5.803268 5.690608 2.705649 2.868816 4.241832 4.076205 0.000000 2.067387 4.288767 4.989738 2.792065 4.999571 2.165357 5.038697 2.729248 1.092642 5.703092 5.039312 4.744275 4.877080 6.046129 4.991115 5.429259 3.076106 2.099600 3.140724 3.675700 1.771241 0.000000 4.547351 5.313449 4.574779 5.056553 3.230031 4.653096 2.145942 5.903354 5.089737 1.094722 2.809376 5.494432 6.347553 5.296938 4.799722 3.468475 4.431611 6.278081 5.580022 6.859575 6.129915 5.233240 0.000000 5.234647 4.982532 4.187937 5.165808 2.684397 4.843746 2.159214 6.310619 5.659977 1.094999 3.476102 4.876536 6.017548 4.621587 4.739975 2.420357 4.298141 6.872612 6.137764 7.110382 6.584919 6.062344 1.768774 0.000000 6.185560 5.717921 4.583702 5.888812 3.242338 5.804395 2.145016 6.729614 6.529936 1.094665 2.778509 5.902161 6.655764 4.996439 4.770295 3.489118 5.531744 7.318521 6.269176 7.547789 7.561346 6.658196 1.779718 1.769156 0.000000 5.314656 3.644988 2.712517 3.511131 2.686465 4.110326 2.189533 3.584269 4.829888 3.446317 1.092090 4.494134 4.241451 3.550623 2.052512 3.755767 4.566913 4.254218 2.762941 4.316690 5.801830 4.502233 3.641373 4.299229 3.838504 0.000000 6.549343 4.813847 3.480097 5.023450 3.027876 5.522512 2.145549 5.307645 6.320513 2.988547 1.094591 5.479255 5.437574 3.944978 2.996107 3.969188 5.722331 6.023166 4.509818 5.966895 7.339683 6.098418 3.461327 3.923627 2.849946 1.781300 0.000000 5.237089 4.950129 4.005958 4.640480 3.312882 4.787276 2.145575 4.894987 5.223484 2.617248 1.096349 5.596270 5.736834 4.812293 3.631869 4.185596 5.074471 5.335144 4.167153 5.792346 6.301636 4.912573 2.483981 3.674447 2.822181 1.741416 1.770571 0.000000 1.019078 5.045117 5.712183 3.998181 5.127088 2.655624 5.228060 4.900450 2.048649 5.268340 5.939892 4.879364 5.925012 6.616935 6.204887 4.988456 2.425348 4.653459 5.431585 5.752265 2.386695 2.925576 4.745954 5.133739 6.330286 5.884412 7.003375 5.808198 0.000000 1.019183 4.879020 5.194569 3.759316 4.504675 2.649369 4.245854 4.449315 2.047177 4.279628 4.686035 5.013413 5.816621 6.205001 5.468091 4.657773 2.763969 4.245620 4.663913 5.471468 2.938250 2.387722 3.588207 4.455657 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.96254 -9.90810 -9.89582 -9.89300 -9.88871 -9.88840 -9.88150 -9.87896 -9.87792 -9.87691 -9.87522 -0.80590 -0.74565 -0.72503 -0.67980 -0.62963 -0.62162 -0.61007 -0.57349 -0.53622 -0.46221 -0.45879 -0.44151 -0.41833 -0.40575 -0.39410 -0.38747 -0.37880 -0.37545 -0.35966 -0.34608 -0.34224 -0.33632 -0.32214 -0.31745 -0.31221 -0.30748 -0.29629 -0.27963 -0.27435 -0.19923 -0.19436 -0.16990 -0.00558 0.00463 0.07087 0.08208 0.10136 0.10677 0.11369 0.12013 0.12299 0.12637 0.13215 0.13971 0.14745 0.15818 0.16101 0.16973 0.17768 0.18335 0.18717 0.19246 0.19800 0.20381 0.20732 0.21717 0.22778 0.23177 0.23849 0.24085 0.25101 0.27478 0.27550 0.28308 0.28817 0.30943 0.31964 0.33212 0.33806 0.34262 0.34835 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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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S 1.15939 0.83102 0.84824 0.74997 1.06103 1.00778 0.99512 0.31021 0.30927 0.23370 1.17426 0.81416 0.72543 0.66318 0.86387 0.90837 0.91171 0.08745 0.21153 0.18878 1.17424 0.81417 0.72749 0.63395 0.86633 0.89251 0.92936 0.09360 0.13623 0.20560 1.17443 0.81404 0.75370 0.35962 0.82118 0.88778 0.85512 0.05563 -0.03867 -0.11588 1.17440 0.81405 0.75007 0.48217 0.80710 0.87896 0.91892 0.22768 0.06431 0.17709 1.17442 0.81399 0.75124 0.49386 0.82944 0.89339 0.88337 0.17096 0.13179 0.22670 1.17444 0.81410 0.75717 0.34362 0.79219 0.88268 0.88876 0.16181 -0.03636 -0.15960 1.17417 0.81425 0.72502 0.72080 0.92325 0.92294 0.89940 0.23196 0.25120 0.17591 1.17425 0.81424 0.73303 0.62272 0.92461 0.80124 0.94115 0.16799 0.09791 0.20187 1.17419 0.81430 0.72755 0.71021 0.92135 0.89266 0.92881 0.21782 0.16989 0.24744 1.17418 0.81427 0.72606 0.71537 0.92664 0.93008 0.88761 0.23765 0.23180 0.16156 0.51750 0.26294 0.51795 0.27899 0.51633 0.26905 0.52069 0.25694 0.52235 0.25891 0.52079 0.25623 0.51728 0.24312 0.51386 0.26180 0.51411 0.26111 0.51797 0.25527 0.52053 0.25599 0.51339 0.26509 0.51490 0.25739 0.51272 0.26378 0.51676 0.25384 0.51239 0.25793 0.51446 0.26972 0.51167 0.23057 0.50957 0.23114 -1.3978 -1.1436 0.4016 1.8501 -75.5097 -72.1250 -66.8377 -6.8684 2.1588 2.9234 -4.0189 -0.6342 4.6531 -6.8684 2.1588 2.9234 -13.8283 -26.4867 12.8089 -24.2716 -19.5846 2.7793 3.2354 3.3291 10.1724 8.8819 -1841.0731 -1085.6382 -400.0393 -71.0189 28.0235 -70.9955 6.6807 -2.3084 -6.3193 -559.0664 -359.1378 -230.9568 21.9176 21.0577 17.4735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:10,11,8,3,5,2,6,9,7,4,1/E:(1,2)/CRV:5.3,7.3,9.3,10.3/rA:30NCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s4;s1s6;s7;s7;s2;s2;s3;s3;s5;s6;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.857293 0.000000 5.626159 1.561683 0.000000 3.624381 1.526611 2.600183 0.000000 5.180930 2.563764 1.515506 3.131327 0.000000 2.524251 2.509820 3.664302 1.366137 3.816085 0.000000 5.526950 3.755531 2.594098 4.001131 1.364511 4.655407 0.000000 4.216951 2.573651 3.135027 1.519250 3.752374 2.553312 4.241004 0.000000 1.490487 3.973788 5.009069 2.600303 4.975836 1.521546 5.542727 3.169835 0.000000 5.647359 4.955531 3.967539 5.051776 2.510531 5.377208 1.521651 5.409677 6.047461 0.000000 6.357349 4.442744 3.173275 4.582092 2.556325 5.468747 1.519563 4.310394 6.241022 2.557226 0.000000 4.848144 1.107758 2.186558 2.163401 2.814924 2.586383 4.136277 3.510152 4.103582 5.114324 5.102331 0.000000 5.681229 1.111317 2.173225 2.165504 3.493654 3.204990 4.644228 2.856101 4.600801 5.946586 5.115983 1.780682 0.000000 6.582219 2.168328 1.111100 3.519276 2.156830 4.524084 3.227800 4.122946 5.953326 4.517448 3.793071 2.478949 2.438461 0.000000 6.032318 2.197332 1.105065 2.884677 2.175474 4.139945 2.768929 2.845347 5.333821 4.277966 2.773487 3.099471 2.494462 1.769592 0.000000 4.922663 2.786050 2.210482 3.367185 1.102414 3.696633 2.111023 4.332261 4.870784 2.668902 3.528640 2.596327 3.799524 2.629691 3.119726 0.000000 2.856398 2.666556 3.855859 2.115258 3.908136 1.103068 4.905234 3.529125 2.213992 5.493617 5.944882 2.262350 3.397873 4.531654 4.571334 3.492654 0.000000 3.827850 3.533680 4.182615 2.198565 4.611965 2.728256 4.957140 1.101775 2.770564 5.953724 4.985614 4.347751 3.823233 5.199088 3.904290 5.111617 3.819948 0.000000 4.597284 2.902075 2.876504 2.174724 3.281598 3.238681 3.469160 1.107934 3.842893 4.677169 3.298455 3.884961 3.328430 3.913141 2.364278 4.060806 4.143184 1.783307 0.000000 5.206553 2.786812 3.381560 2.172372 4.350725 3.312394 4.923425 1.108037 4.012543 6.230663 4.830611 3.802460 2.622518 4.184383 2.919020 4.997186 4.194962 1.784949 1.779005 0.000000 2.100340 4.589222 5.812788 3.320792 5.901930 2.168892 6.575261 3.940740 1.107501 7.080996 7.303367 4.592255 5.061304 6.675584 6.179098 5.713103 2.563243 3.487317 4.762064 4.603031 0.000000 2.109522 4.286270 5.203218 2.771947 5.261091 2.179744 5.664981 2.762186 1.103849 6.266552 6.101577 4.671570 4.809148 6.219665 5.298999 5.373450 3.125314 2.032501 3.415261 3.582511 1.769967 0.000000 5.304787 5.459984 4.626146 5.249448 3.247795 5.463059 2.180911 5.434452 5.861816 1.108752 2.831984 5.700180 6.468297 5.337579 4.806602 3.448843 5.711176 5.788358 4.671925 6.347613 6.924928 5.972668 0.000000 5.367966 4.925544 4.146513 5.074056 2.633900 5.178898 2.186601 5.716885 5.877197 1.104017 3.515222 4.844788 5.975264 4.620894 4.706444 2.315506 5.086107 6.254217 5.161496 6.574660 6.832500 6.283565 1.791440 0.000000 6.743790 5.794681 4.625269 6.038395 3.247160 6.444827 2.182147 6.331821 7.151984 1.108611 2.831737 5.952811 6.721747 4.994557 4.861479 3.448294 6.533437 6.920963 5.520402 7.076565 8.186418 7.347162 1.776682 1.790426 0.000000 6.566628 4.021912 2.772972 4.244273 2.733520 5.335011 2.200386 3.787545 6.197118 3.524658 1.102214 4.843548 4.494211 3.371096 2.042674 3.824485 5.890792 4.564498 2.787845 4.090389 7.206576 5.977636 3.838387 4.369526 3.857833 0.000000 7.377556 5.321706 3.908435 5.623179 3.263632 6.516300 2.172638 5.376983 7.322940 2.840680 1.108511 5.917712 5.942499 4.287093 3.523755 4.156281 6.920329 6.073644 4.360513 5.817476 8.385351 7.204926 3.217521 3.845993 2.665443 1.784445 0.000000 6.105942 5.016543 3.966912 4.822719 3.296024 5.592107 2.173848 4.345660 6.103932 2.801627 1.108362 5.717728 5.723495 4.737929 3.513677 4.179864 6.191699 4.795670 3.279725 4.974829 7.196914 5.832878 2.622686 3.820002 3.151688 1.789526 1.775733 0.000000 1.027227 5.146530 5.968786 4.110386 5.456063 2.862191 5.909883 4.962002 2.114029 5.902911 6.918914 4.911890 5.994250 6.826188 6.529197 4.993042 2.793460 4.694333 5.373454 5.914287 2.386331 2.983506 5.653739 5.435006 6.979579 7.181850 7.893844 6.764101 0.000000 1.027582 4.728818 5.220056 3.578386 4.572460 2.752190 4.724680 4.066514 2.105080 4.734374 5.538861 4.801660 5.656264 6.209597 5.585693 4.380650 3.144523 3.783652 4.198180 5.140809 2.981063 2.484967 4.313651 4.527849 5.817655 5.863088 6.523543 5.233345 1.687372 0.000000 1.2426203 0.5817212 0.4818122 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= 146 146 146 146 146 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 5204 LenP2D= 17521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.79D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -446.199399412022 -446.306864043187 -0.107464631164 -446.524000778389 -0.217136735202 -446.523703971079 0.000296807310 -446.527520293868 -0.003816322789 -446.527885064542 -0.000364770674 -446.527900891544 -0.000015827003 -446.527901615295 -0.000000723751 -446.527997465212 -0.000095849917 -446.527997520100 -0.000000054888 -446.527997609972 -0.000000089872 -446.527997652559 -0.000000042587 -446.527997656906 -0.000000004347 -446.527997656933 -0.000000000027 -446.527997656944 -0.000000000011 -446.527997656944 0.000000000000 -446.527997657 16 4.446934859234e+02 -2.281420967680e+03 7.676358291095e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 402653184 MDV= 341775236 LenX= 341775236 LenY= 341752891 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.49955419e-01 -4.49913847e-01 1.58002549e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002351850 0.014914610 0.000683304 0.008471563 0.006262902 0.007377335 -0.007308116 -0.000228210 0.002592236 0.007879284 -0.009949882 -0.010278107 0.001550037 -0.001103952 0.009142832 -0.004757917 -0.008240208 0.010644344 0.001314541 -0.002878114 -0.014528037 -0.000053147 -0.004599596 -0.001724103 -0.002460769 -0.002127397 0.000381949 0.002003546 -0.004986107 0.009887928 0.002030817 0.007480605 -0.006092399 -0.001419608 0.002715844 0.006572982 0.001447159 -0.006863642 -0.002804595 -0.003644995 -0.007541803 0.003806585 -0.001383516 0.001443389 -0.007633705 0.001450594 0.000754039 0.009228778 -0.001118347 0.005535592 0.007648197 0.003225768 0.005381300 -0.001969526 -0.005073551 -0.002339634 -0.008381510 -0.000385837 -0.007967773 -0.000931027 0.009509500 -0.000433420 -0.000010533 0.001962338 -0.003008057 -0.006530024 0.002030673 0.006862420 -0.004544247 -0.000145220 0.001233328 0.006805448 -0.007219633 0.003664201 -0.003430220 0.002677156 -0.007027629 -0.000417341 -0.006987380 -0.002986242 -0.004926958 -0.002097720 0.006519812 -0.004347058 0.004157668 0.004686655 0.010012221 -0.008006736 0.004826968 -0.006234750 0.014914610 0.005724365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -446.540508964261 -446.540522476897 -0.000013512636 -446.540522478648 -0.000000001751 -446.540522493830 -0.000000015183 -446.540522499540 -0.000000005709 -446.540522499856 -0.000000000316 -446.540522499855 0.000000000001 -446.540522499860 -0.000000000005 -446.540522500 8 4.440251276934e+02 -2.254172700467e+03 7.544316093177e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 402653184 MDV= 341775236 LenX= 341775236 LenY= 341752891 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= 11026 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 O O O O O O O O O O O O O O O O O O O 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 -13.965132 -9.912961 -9.902681 -9.900989 -9.893255 -9.892390 -9.886253 -9.885538 -9.884136 -9.883762 -9.881889 -0.789600 -0.739260 -0.719819 -0.672781 -0.627869 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1.114563 1.133118 1.155543 1.183661 1.193801 1.225175 1.253989 1.323990 1.333726 1.338950 1.374013 1.398903 1.417269 22.379286 22.430200 22.591931 22.609885 22.619665 22.644361 22.653928 22.684816 22.742634 22.763766 31.463671 22.050184 15.959292 15.958150 15.957679 15.957818 15.957566 15.956309 15.956295 15.956548 15.955895 15.955843 1.757879 1.412221 1.474132 1.450555 1.491575 1.350692 1.426482 1.471984 1.475352 1.284788 1.189209 1.132628 1.057897 1.053122 1.070050 0.979386 1.228291 0.977288 1.221113 1.097149 1.075580 1.020514 1.145046 1.142056 1.212415 1.335761 1.222415 1.286627 1.301021 1.217767 1.173731 1.656258 1.435386 1.414800 1.082852 1.069711 1.005421 1.069528 1.026653 1.143556 1.103404 1.142691 1.042362 0.945051 1.055485 0.998131 0.928280 1.219196 1.153787 1.214422 1.099172 1.127817 1.256895 1.127889 1.301376 1.133397 1.217211 1.503645 1.282106 1.193375 1.312022 1.182283 1.441143 1.220528 1.264813 1.085045 1.543400 1.714407 1.204060 1.801989 1.724114 1.471104 1.694110 2.396608 2.111888 1.607875 1.592109 1.638098 1.877744 1.679095 2.067404 2.321343 2.051586 1.755260 2.007957 2.318122 2.171234 1.765753 1.862729 2.807804 3.013838 2.213835 2.136895 2.237258 1.940695 1.951669 2.075095 2.668526 3.031021 2.993243 3.082005 3.001971 3.227679 2.980146 2.815773 3.035654 2.883619 2.835498 2.911230 2.619594 2.693295 2.587617 2.666753 2.692938 2.594422 2.740082 2.649172 2.588074 2.659565 2.743322 2.707129 2.832793 2.695367 2.904875 2.766620 2.920481 57.411762 57.406849 57.411927 57.387464 57.384951 57.389844 57.399069 57.387394 57.395526 57.395756 80.074164 4.440251276934D+02 PT2036.700S Tue Sep 5 18:03:52 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.505752 -0.548740 -0.473490 0.433056 -0.294751 -0.369153 0.381193 -0.838894 -0.479005 -0.804203 -0.805222 0.219568 0.203061 0.214624 0.222366 0.218734 0.222974 0.239599 0.224340 0.224774 0.226751 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.96513 -9.91296 -9.90268 -9.90099 -9.89326 -9.89239 -9.88625 -9.88554 -9.88414 -9.88376 -9.88189 -0.78960 -0.73926 -0.71982 -0.67278 -0.62787 -0.61936 -0.60897 -0.57125 -0.52941 -0.45926 -0.45828 -0.43920 -0.41316 -0.40170 -0.39193 -0.38122 -0.37565 -0.36935 -0.35967 -0.34120 -0.33745 -0.33457 -0.32340 -0.32042 -0.30706 -0.30354 -0.30011 -0.28030 -0.27643 -0.20358 -0.19573 -0.16603 -0.00722 -0.00197 0.07420 0.07635 0.09543 0.10853 0.10934 0.12148 0.12304 0.13103 0.13341 0.13359 0.13999 0.15100 0.15740 0.16631 0.17029 0.18240 0.18463 0.18884 0.19403 0.19515 0.20253 0.20901 0.22048 0.22385 0.22996 0.23905 0.24659 0.26345 0.27310 0.27834 0.28980 0.30548 0.31445 0.32839 0.33441 0.33763 0.34882 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0.09227 0.00269 -0.04649 -0.09282 0.20248 1.10188 0.22871 -1.36804 -0.52736 -0.44526 -0.02441 0.07165 -0.40120 -0.06581 0.15169 -0.10009 0.31518 0.13889 0.13399 0.14176 -0.07621 -0.00549 0.11190 0.00798 -0.10318 -0.00196 0.00265 -0.12195 -0.09657 -0.00816 -0.01192 0.01042 0.01132 -0.03025 0.00768 -0.00211 -0.00431 -0.01249 0.00051 -0.07925 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 29 H 1S 2S 30 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S 1.15939 0.83112 0.84297 0.75084 1.05848 0.98184 1.01291 0.32542 0.30660 0.26418 1.17431 0.81418 0.72436 0.67518 0.85230 0.90502 0.89987 0.09838 0.21218 0.19438 1.17428 0.81421 0.72369 0.65196 0.85883 0.88437 0.92165 0.10821 0.13474 0.18856 1.17449 0.81407 0.75728 0.36419 0.82640 0.83641 0.87684 0.05745 0.03440 -0.21615 1.17445 0.81408 0.75109 0.49522 0.81418 0.86959 0.89861 0.19062 0.09308 0.16714 1.17447 0.81406 0.75019 0.51521 0.83806 0.84031 0.90364 0.15297 0.16950 0.19408 1.17448 0.81413 0.75624 0.37036 0.80410 0.86681 0.87127 0.13850 -0.05157 -0.11890 1.17420 0.81428 0.72097 0.74552 0.92710 0.92014 0.88141 0.24394 0.24235 0.16760 1.17432 0.81426 0.73025 0.64579 0.90751 0.78528 0.94001 0.16352 0.08323 0.22233 1.17423 0.81431 0.72564 0.72342 0.91485 0.88216 0.92096 0.22594 0.16142 0.24253 1.17422 0.81431 0.72362 0.72783 0.91642 0.92328 0.88377 0.23115 0.22746 0.17228 0.51468 0.27604 0.51139 0.28529 0.51047 0.28254 0.51665 0.27584 0.51593 0.28050 0.51639 0.27255 0.51271 0.26254 0.50877 0.25222 0.50846 0.27027 0.51371 0.27126 0.51747 0.27114 0.50800 0.27767 0.51162 0.26171 0.50784 0.27670 0.51306 0.26414 0.50731 0.27027 0.50792 0.27455 0.50413 0.23425 0.50277 0.23169 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.533741 -0.550163 -0.460509 0.474624 -0.268057 -0.352489 0.374591 -0.837492 -0.466501 -0.785468 -0.794335 0.209282 0.203314 0.206988 0.207502 0.203562 0.211062 0.224751 0.239005 0.221272 0.215027 0.211391 0.214338 0.226673 0.215460 0.222795 0.222424 0.217531 0.261622 0.265541 0.00000 -5.77553790e-01 -3.17674156e-01 1.34007711e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4680 -0.8074 0.3406 1.7097 -75.8279 -71.8167 -66.0818 -5.4860 3.5942 3.0883 -4.5857 -0.5746 5.1603 -5.4860 3.5942 3.0883 -26.3021 -18.2531 12.1395 -23.8759 -15.1072 3.6949 5.1915 5.4824 8.5871 10.1519 -2193.8366 -944.9848 -453.8211 -123.5175 -65.2127 -101.1042 7.8577 -105.6175 -9.4980 -602.5391 -414.9896 -211.9852 24.9200 -16.7586 4.0421 0 -446.5405225 6.782E-9 1.274E-5 -3.4093753,-0.4271917,3.836567,-4.0787037,2.6721762,2.2960658 C01 [X(C10H19N1)] -0.5775538 -0.3176742 0.1340077 @ 0.000020790 0.000049696 -0.000031150 0.000036698 -0.000018196 0.000007266 -0.000006502 0.000020282 -0.000012770 0.000003000 0.000016614 -0.000010425 -0.000005063 -0.000008280 -0.000005192 -0.000001070 0.000015022 0.000021668 -0.000002950 0.000000750 0.000003725 0.000001459 -0.000015101 -0.000010963 0.000003520 -0.000054840 -0.000009531 0.000008464 -0.000008105 0.000008587 -0.000008252 -0.000004819 -0.000016693 0.000001303 -0.000001383 -0.000009624 -0.000011030 -0.000001248 -0.000003507 -0.000007124 0.000003193 -0.000000586 -0.000001534 -0.000001316 0.000000046 -0.000002977 -0.000003591 0.000000285 0.000006086 -0.000014331 -0.000005538 0.000002072 0.000005058 0.000003167 0.000000802 0.000010910 0.000003094 -0.000001445 0.000006418 0.000009403 -0.000005854 0.000005431 0.000010493 0.000000910 -0.000002023 0.000007217 -0.000000908 0.000002702 0.000000263 -0.000004580 -0.000005503 -0.000000527 -0.000001311 0.000000300 -0.000005413 0.000003594 0.000003973 0.000004272 0.000005872 0.000000104 -0.000002631 0.000001729 0.000004409 0.000005655 -0.000006339 -0.000003174 0.000024823 -0.000029362 -0.000002953 0.000014585 134.1137 AuxInfo=1/0/N:10,11,8,3,5,2,6,9,7,4,1/E:(1,2)/CRV:5.3,7.3,9.3,10.3/rA:30NCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s4;s1s6;s7;s7;s2;s2;s3;s3;s5;s6;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000160248 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:10,11,8,3,5,2,6,9,7,4,1/E:(1,2)/CRV:5.3,7.3,9.3,10.3/rA:30NCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s4;s1s6;s7;s7;s2;s2;s3;s3;s5;s6;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8734.inp" -scrdir="/scratch/" chk=000160248-Freq.chk nprocshared=12 mem=21GB #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 000160248 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000271 0.000068 0.131593 0.031668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.013113e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 609.1754207766 148 340 148 43 43 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:10,11,8,3,5,2,6,9,7,4,1/E:(1,2)/CRV:5.3,7.3,9.3,10.3/rA:30NCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s4;s1s6;s7;s7;s2;s2;s3;s3;s5;s6;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.857292 0.000000 5.626159 1.561683 0.000000 3.624381 1.526611 2.600183 0.000000 5.180931 2.563765 1.515506 3.131327 0.000000 2.524251 2.509819 3.664302 1.366137 3.816085 0.000000 5.526950 3.755531 2.594098 4.001131 1.364511 4.655407 0.000000 4.216952 2.573651 3.135027 1.519250 3.752374 2.553313 4.241004 0.000000 1.490487 3.973788 5.009069 2.600303 4.975836 1.521546 5.542727 3.169836 0.000000 5.647359 4.955531 3.967539 5.051776 2.510531 5.377208 1.521650 5.409677 6.047461 0.000000 6.357350 4.442745 3.173276 4.582093 2.556326 5.468747 1.519563 4.310394 6.241023 2.557226 0.000000 4.848144 1.107758 2.186558 2.163402 2.814924 2.586384 4.136277 3.510153 4.103583 5.114324 5.102331 0.000000 5.681229 1.111317 2.173225 2.165505 3.493655 3.204990 4.644228 2.856100 4.600801 5.946586 5.115983 1.780683 0.000000 6.582219 2.168328 1.111100 3.519276 2.156830 4.524083 3.227800 4.122945 5.953326 4.517448 3.793071 2.478949 2.438461 0.000000 6.032319 2.197333 1.105066 2.884678 2.175474 4.139945 2.768929 2.845347 5.333821 4.277966 2.773487 3.099471 2.494462 1.769592 0.000000 4.922664 2.786050 2.210482 3.367185 1.102413 3.696634 2.111023 4.332261 4.870784 2.668902 3.528640 2.596327 3.799525 2.629691 3.119726 0.000000 2.856399 2.666555 3.855858 2.115258 3.908136 1.103068 4.905234 3.529126 2.213992 5.493617 5.944882 2.262349 3.397872 4.531654 4.571334 3.492654 0.000000 3.827850 3.533680 4.182616 2.198566 4.611966 2.728257 4.957141 1.101775 2.770564 5.953724 4.985615 4.347752 3.823233 5.199088 3.904291 5.111618 3.819949 0.000000 4.597284 2.902074 2.876505 2.174723 3.281599 3.238682 3.469160 1.107933 3.842892 4.677169 3.298456 3.884961 3.328430 3.913141 2.364279 4.060806 4.143184 1.783307 0.000000 5.206553 2.786812 3.381560 2.172372 4.350725 3.312395 4.923425 1.108037 4.012543 6.230662 4.830611 3.802461 2.622518 4.184382 2.919020 4.997186 4.194962 1.784949 1.779004 0.000000 2.100340 4.589222 5.812788 3.320792 5.901931 2.168892 6.575261 3.940741 1.107501 7.080996 7.303368 4.592256 5.061304 6.675584 6.179099 5.713103 2.563244 3.487317 4.762064 4.603032 0.000000 2.109522 4.286269 5.203217 2.771947 5.261091 2.179744 5.664981 2.762186 1.103849 6.266552 6.101577 4.671570 4.809147 6.219665 5.298998 5.373450 3.125315 2.032501 3.415260 3.582511 1.769967 0.000000 5.304788 5.459984 4.626146 5.249448 3.247795 5.463059 2.180910 5.434453 5.861816 1.108751 2.831985 5.700180 6.468297 5.337579 4.806601 3.448842 5.711177 5.788359 4.671926 6.347613 6.924929 5.972669 0.000000 5.367966 4.925544 4.146513 5.074055 2.633899 5.178898 2.186600 5.716885 5.877197 1.104018 3.515222 4.844788 5.975264 4.620894 4.706443 2.315506 5.086107 6.254218 5.161496 6.574660 6.832500 6.283565 1.791439 0.000000 6.743790 5.794681 4.625269 6.038395 3.247160 6.444827 2.182147 6.331821 7.151984 1.108611 2.831737 5.952811 6.721747 4.994558 4.861479 3.448293 6.533436 6.920964 5.520402 7.076564 8.186418 7.347161 1.776681 1.790426 0.000000 6.566628 4.021912 2.772973 4.244273 2.733521 5.335012 2.200385 3.787545 6.197118 3.524657 1.102214 4.843548 4.494211 3.371096 2.042674 3.824484 5.890792 4.564498 2.787846 4.090389 7.206576 5.977635 3.838386 4.369526 3.857832 0.000000 7.377557 5.321707 3.908435 5.623179 3.263633 6.516301 2.172638 5.376983 7.322940 2.840679 1.108511 5.917712 5.942499 4.287093 3.523754 4.156280 6.920329 6.073645 4.360514 5.817476 8.385352 7.204926 3.217521 3.845993 2.665443 1.784445 0.000000 6.105943 5.016543 3.966913 4.822718 3.296025 5.592107 2.173849 4.345660 6.103932 2.801627 1.108363 5.717728 5.723495 4.737929 3.513677 4.179864 6.191699 4.795670 3.279725 4.974828 7.196914 5.832877 2.622686 3.820002 3.151689 1.789526 1.775734 0.000000 1.027227 5.146529 5.968786 4.110385 5.456063 2.862191 5.909883 4.962002 2.114029 5.902911 6.918914 4.911890 5.994250 6.826188 6.529197 4.993042 2.793461 4.694334 5.373454 5.914287 2.386331 2.983507 5.653739 5.435005 6.979579 7.181850 7.893845 6.764101 0.000000 1.027582 4.728817 5.220055 3.578386 4.572460 2.752190 4.724680 4.066514 2.105080 4.734374 5.538861 4.801660 5.656264 6.209597 5.585693 4.380650 3.144523 3.783652 4.198180 5.140810 2.981063 2.484967 4.313651 4.527848 5.817654 5.863088 6.523543 5.233344 1.687372 0.000000 C10H19N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:10,11,8,3,5,2,6,9,7,4,1/E:(1,2)/CRV:5.3,7.3,9.3,10.3/rA:30NCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s4;s1s6;s7;s7;s2;s2;s3;s3;s5;s6;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2426203 0.5817211 0.4818121 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= 5460 NPrTT= 26853 LenC2= 5204 LenP2D= 17521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.79D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -446.235182413710 -446.332756936292 -0.097574522581 -446.535324110269 -0.202567173978 -446.535140306730 0.000183803539 -446.539900563711 -0.004760256981 -446.540287208580 -0.000386644869 -446.540309524584 -0.000022316004 -446.540310667799 -0.000001143214 -446.540499133120 -0.000188465322 -446.540499215418 -0.000000082298 -446.540499243769 -0.000000028350 -446.540499295851 -0.000000052082 -446.540499299780 -0.000000003929 -446.540499299845 -0.000000000065 -446.540499299894 -0.000000000049 -446.540499299890 0.000000000004 -446.540499300 16 4.440252656443e+02 -2.254173059953e+03 7.544318742319e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532989. IVT= 87238 IEndB= 87238 NGot= 2818572288 MDV= 2757693200 LenX= 2757693200 LenY= 2757670855 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= 11026 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62454443. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.85D-15 1.08D-09 XBig12= 1.60D+02 6.28D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.85D-15 1.08D-09 XBig12= 4.06D+01 2.12D+00. 90 vectors produced by pass 2 Test12= 4.85D-15 1.08D-09 XBig12= 5.44D-02 2.25D-02. 90 vectors produced by pass 3 Test12= 4.85D-15 1.08D-09 XBig12= 6.25D-06 1.97D-04. 36 vectors produced by pass 4 Test12= 4.85D-15 1.08D-09 XBig12= 3.92D-10 1.70D-06. 3 vectors produced by pass 5 Test12= 4.85D-15 1.08D-09 XBig12= 7.49D-15 7.40D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 399 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.188 -3.708 123.320 12.554 1.029 104.286 191.378 -12.022 208.053 35.189 5.069 180.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT943.400S Tue Sep 5 18:05:30 2017 -13.96513 -9.91296 -9.90268 -9.90097 -9.89326 -9.89239 -9.88626 -9.88553 -9.88413 -9.88375 -9.88187 -0.78960 -0.73926 -0.71982 -0.67278 -0.62787 -0.61936 -0.60897 -0.57124 -0.52941 -0.45926 -0.45828 -0.43920 -0.41316 -0.40170 -0.39193 -0.38122 -0.37565 -0.36935 -0.35967 -0.34120 -0.33745 -0.33457 -0.32340 -0.32042 -0.30706 -0.30354 -0.30010 -0.28029 -0.27643 -0.20357 -0.19572 -0.16603 -0.00722 -0.00196 0.07421 0.07636 0.09543 0.10853 0.10934 0.12149 0.12304 0.13103 0.13342 0.13360 0.13999 0.15100 0.15742 0.16632 0.17029 0.18241 0.18463 0.18884 0.19403 0.19517 0.20254 0.20901 0.22049 0.22385 0.22995 0.23906 0.24660 0.26346 0.27311 0.27834 0.28980 0.30549 0.31446 0.32841 0.33442 0.33763 0.34882 0.36540 0.37268 0.37697 0.38316 0.38614 0.39221 0.41289 0.42850 0.43601 0.45796 0.48391 0.49387 0.49992 0.50974 0.51183 0.52322 0.53977 0.54960 0.59460 0.60579 0.63011 0.65076 0.67746 0.69661 0.73810 0.74162 0.85635 0.87195 0.91144 0.91586 0.93990 0.95283 0.96797 0.97204 0.99167 1.02227 1.04176 1.05500 1.06514 1.07619 1.08284 1.08921 1.11457 1.13312 1.15555 1.18366 1.19380 1.22518 1.25400 1.32398 1.33373 1.33895 1.37401 1.39893 1.41726 22.37930 22.43021 22.59193 22.60989 22.61967 22.64437 22.65393 22.68482 22.74265 22.76378 31.46367 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.533756 -0.550147 -0.460820 0.474889 -0.267876 -0.352685 0.374576 -0.837433 -0.466483 -0.785373 -0.794522 0.209282 0.203329 0.207014 0.207577 0.203532 0.211060 0.224722 0.238984 0.221245 0.215026 0.211392 0.214325 0.226647 0.215445 0.222835 0.222471 0.217567 0.261627 0.265549 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.006580 -0.137535 -0.046229 0.474889 -0.064344 -0.141624 0.374576 -0.152482 -0.040065 -0.128956 -0.131650 0.00000 5.76224113e-01 -2.64518711e-01 -2.24445946e-01 1.26187913e+02 -3.70759519e+00 1.23320173e+02 1.25543919e+01 1.02867513e+00 1.04286230e+02 -13.1782 -7.9112 -0.0006 -0.0004 0.0001 5.8141 14.6898 38.5877 43.7063 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6156 38.4385 43.2182 56.1177 109.5184 130.5774 141.2070 176.9885 182.7968 224.1054 241.7104 291.5647 303.2372 335.7629 376.7063 402.9006 427.5373 465.5669 489.2241 499.5719 551.5504 674.7689 740.3924 783.8518 821.6383 839.4464 878.7316 902.2623 925.6953 945.5123 987.7189 991.0509 997.4587 1031.7934 1039.6679 1057.3391 1076.4326 1081.4719 1116.2342 1124.7647 1160.5937 1197.6148 1226.3897 1232.9752 1306.1812 1314.0403 1325.8761 1329.3849 1362.9233 1369.8264 1386.8703 1392.5190 1397.9221 1452.1061 1454.6440 1456.2523 1460.3781 1466.5686 1472.1142 1473.4432 1474.9897 1482.4699 1642.9922 1677.4760 1696.2902 2946.1687 2955.6276 2961.4545 2962.9914 2965.2097 2991.5151 3016.1217 3026.1342 3029.6777 3033.2301 3042.2034 3048.8579 3065.7534 3068.4659 3078.3610 3090.2810 3094.6321 3426.0378 3552.0242 3.5620 2.6592 2.8728 2.5458 2.0183 1.5037 1.0392 1.4398 1.8772 1.8028 1.3937 1.7351 2.2394 2.4616 2.2492 2.5012 2.5875 2.3131 2.4171 2.5255 2.2631 1.5080 2.0946 2.3683 1.3949 1.6141 1.5259 1.7266 1.8295 1.3858 1.6052 1.8306 1.6078 1.7166 1.6032 3.7076 1.7277 1.6615 1.9452 1.6201 1.5577 1.2367 1.9368 1.9019 1.3909 1.2245 1.3498 1.3239 1.4478 1.3843 1.3101 1.2805 1.2270 1.0798 1.0781 1.0575 1.0824 1.0569 1.0462 1.0655 1.0782 1.0723 1.0852 6.6487 6.5310 1.0626 1.0372 1.0512 1.0465 1.0462 1.0632 1.0969 1.0970 1.0964 1.0966 1.0926 1.0933 1.0922 1.0937 1.0967 1.0957 1.0950 1.0448 1.0965 0.0003 0.0023 0.0032 0.0047 0.0143 0.0151 0.0122 0.0266 0.0370 0.0533 0.0480 0.0869 0.1213 0.1635 0.1881 0.2392 0.2787 0.2954 0.3408 0.3714 0.4056 0.4045 0.6765 0.8573 0.5548 0.6702 0.6942 0.8281 0.9237 0.7300 0.9227 1.0593 0.9425 1.0768 1.0210 2.4422 1.1795 1.1449 1.4280 1.2076 1.2362 1.0451 1.7163 1.7035 1.3981 1.2458 1.3980 1.3785 1.5845 1.5304 1.4846 1.4630 1.4128 1.3415 1.3441 1.3213 1.3601 1.3394 1.3358 1.3629 1.3820 1.3885 1.7260 11.0230 11.0721 5.4340 5.3385 5.4320 5.4131 5.4199 5.6060 5.8791 5.9186 5.9295 5.9445 5.9578 5.9880 6.0482 6.0674 6.1229 6.1651 6.1787 7.2252 8.1508 0.0195 0.3852 0.2960 0.6462 0.3726 0.3446 0.2170 2.3695 4.1165 3.7279 37.5160 19.0825 1.1522 1.7364 0.3601 6.0361 7.4945 3.8807 5.2278 0.1985 8.6829 304.5385 23.2362 0.1233 5.3875 12.1440 8.7477 15.4857 6.6286 0.4145 7.9095 4.8926 0.1424 10.6022 3.0852 12.3900 6.6828 3.3773 12.2601 2.1939 3.2773 3.7104 5.4359 3.2153 0.5669 0.1746 4.8552 0.8922 0.8328 0.9057 22.8740 23.7990 10.6283 2.8500 8.0160 3.0265 6.0767 12.6639 18.9399 32.7326 11.0983 4.1718 25.7824 4.9805 3.4340 19.1885 36.4290 95.8716 13.7532 63.0943 50.6197 8.5093 6.5751 56.9479 27.9878 25.1439 3.2993 2.6232 67.6363 55.8663 39.4253 32.0658 2.8407 0.2321 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.26 0.04 0.10 0.01 -0.06 0.00 0.01 -0.03 0.00 0.01 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