Gaussian 09 GINC-KIMIK2070 CBGUSER 000221396 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:6,7,13,11,12,9,10,4,8,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:27O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1s2s4;s4;s4;s3;s8;s8;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s2;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31124.inp" -scrdir="/scratch/" chk=000221396.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221396 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 16 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 1 2 2 2 3 3 4 4 4 4 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 5 3 5 21 8 22 5 6 7 14 15 16 17 18 19 20 9 10 11 23 12 24 13 25 13 26 27 1.2158 1.412 1.4122 1.0194 1.4509 1.0417 1.5329 1.5281 1.5297 1.1188 1.0964 1.0952 1.1011 1.0953 1.0967 1.0998 1.4105 1.4051 1.394 1.0878 1.3975 1.0856 1.4 1.0898 1.3971 1.0896 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 8 5 5 5 6 6 7 1 1 2 4 4 4 15 15 16 4 4 4 18 18 19 3 3 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 21 21 8 22 22 6 7 14 7 14 14 2 4 4 15 16 17 16 17 17 18 19 20 19 20 20 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 122.5261 112.9421 124.036 116.0805 108.997 111.282 108.7319 107.8193 110.5486 112.077 108.5314 109.1386 119.6519 125.9078 114.4111 111.6671 111.4674 111.1857 107.8727 106.8075 107.6139 112.1452 111.0408 111.4028 107.6244 107.4236 106.9547 117.1719 122.3378 120.1607 119.5149 120.543 119.9415 119.4266 120.9375 119.6359 120.5411 119.6244 119.8337 120.6631 119.4826 119.8542 119.6887 120.0822 120.2288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 21 21 3 3 21 21 2 2 22 22 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 3 3 10 10 3 3 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 5 5 5 5 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 22 8 22 1 4 1 4 9 10 9 10 1 2 1 2 1 2 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 -84.0136 42.5627 88.2054 -145.2183 -4.3914 177.4604 -175.7382 6.1135 158.691 -27.8972 33.2682 -153.32 -36.3693 141.6438 85.3577 -96.6292 -155.4156 22.5975 -65.5259 173.7378 53.6619 175.3807 54.6445 -65.4315 54.7769 -65.9593 173.9647 60.7998 -178.7494 -59.6473 -179.5711 -59.1203 59.9818 -59.32 61.1308 -179.7671 172.7053 -7.0194 -0.8573 179.418 -172.649 7.3971 0.5712 -179.3827 0.6031 -179.713 -179.6706 0.0133 -0.0284 179.9929 179.9261 -0.0526 -0.0651 179.7487 -179.7484 0.0655 -0.2263 179.9601 179.7523 -0.0613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5263 LenP2D= 17830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.30D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00357 0.00386 0.00847 0.01000 0.01122 0.01460 0.01889 0.01983 0.02035 0.02058 0.02096 0.02105 0.02111 0.02126 0.02134 0.02325 0.03567 0.04251 0.04733 0.05515 0.05534 0.05552 0.05695 0.05710 0.14121 0.15391 0.15718 0.15986 0.15995 0.16000 0.16000 0.16001 0.16005 0.16020 0.16024 0.16033 0.16145 0.16250 0.17465 0.21987 0.22003 0.22123 0.23214 0.23925 0.24702 0.25275 0.25505 0.28900 0.29197 0.29826 0.31841 0.33578 0.33742 0.34060 0.34116 0.34210 0.34572 0.34842 0.34911 0.35121 0.35213 0.35612 0.37633 0.40788 0.41139 0.41679 0.42077 0.43154 0.44601 0.44860 0.45915 0.45992 0.49521 0.78086 RFO step: Lambda=-1.32290966D-07. 1 2 3 0.00207849 0.00000283 0.00000000 0.00000161 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.38923 2.65404 2.64361 1.93198 2.69275 1.93771 2.90273 2.92618 2.93237 2.09763 2.08854 2.08815 2.08600 2.08873 2.08806 2.08639 2.68623 2.68061 2.66273 2.07335 2.66858 2.06838 2.67576 2.07113 2.67101 2.07156 2.06905 2.12744 2.03269 2.11083 2.08403 1.96425 2.02200 1.91626 1.89573 1.90978 1.94038 1.90394 1.89746 2.12070 2.15753 2.00493 1.94944 1.92568 1.91465 1.88978 1.88624 1.89683 1.94947 1.92433 1.91658 1.89081 1.88571 1.89568 2.06589 2.12944 2.08649 2.09499 2.09114 2.09705 2.09074 2.09176 2.10055 2.10622 2.08209 2.09487 2.11024 2.08007 2.09286 2.07768 2.10203 2.10347 -1.66727 0.79167 1.64027 -2.18397 0.01255 -3.12057 2.98086 -0.15226 2.92804 -0.26999 0.49068 -2.70735 -0.97070 2.16222 1.15441 -1.99586 -3.05981 0.07310 -1.09664 3.08362 0.99441 3.08835 0.98543 -1.10378 0.99603 -1.10689 3.08709 1.05686 -3.12300 -1.03483 -3.11602 -1.01270 1.07547 -1.01986 1.08346 -3.11156 3.09153 -0.05185 0.00494 -3.13843 -3.08665 0.07290 -0.00214 -3.12578 -0.00616 3.13468 3.13722 -0.00513 0.00052 -3.13562 3.12407 -0.01207 0.00449 -3.14085 -3.13635 0.00150 -0.00165 -3.13950 3.13444 -0.00341 0.00023 0.00002 -0.00011 0.00000 0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00034 -0.00002 -0.00024 -0.00004 -0.00017 -0.00002 0.00007 0.00017 -0.00016 0.00004 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00024 -0.00008 0.00007 0.00003 0.00017 0.00032 -0.00025 0.00031 -0.00006 -0.00005 -0.00007 0.00012 -0.00002 -0.00010 0.00012 -0.00008 -0.00007 -0.00005 0.00005 -0.00003 0.00020 -0.00004 -0.00009 -0.00009 0.00004 0.00009 0.00008 -0.00004 0.00004 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00095 0.00179 -0.00061 0.00023 -0.00021 0.00023 0.00141 0.00185 0.00131 0.00151 0.00050 0.00071 -0.00300 -0.00344 -0.00301 -0.00346 -0.00272 -0.00317 0.00169 0.00172 0.00156 0.00149 0.00153 0.00136 0.00141 0.00145 0.00129 0.00131 0.00128 0.00128 0.00118 0.00115 0.00114 0.00114 0.00111 0.00111 0.00028 0.00044 0.00008 0.00024 -0.00019 -0.00020 0.00001 0.00000 -0.00007 -0.00009 -0.00024 -0.00026 -0.00011 -0.00003 -0.00010 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00011 0.00009 0.00004 0.00002 0.00001 0.00001 -0.00010 0.00004 0.00016 -0.00002 -0.00020 -0.00001 0.00002 0.00002 0.00002 -0.00007 0.00000 -0.00007 -0.00001 -0.00002 0.00003 -0.00003 -0.00003 -0.00003 0.00000 -0.00005 -0.00005 -0.00001 -0.00006 -0.00002 -0.00002 0.00009 -0.00017 0.00025 0.00011 -0.00016 -0.00006 -0.00013 0.00005 0.00005 0.00007 -0.00006 0.00003 0.00009 -0.00018 0.00009 0.00011 0.00005 0.00000 -0.00006 -0.00004 -0.00006 0.00004 0.00005 0.00004 -0.00005 -0.00006 -0.00003 -0.00003 0.00008 -0.00005 0.00003 -0.00002 -0.00002 0.00000 0.00007 -0.00007 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00102 0.00083 -0.00015 -0.00033 -0.00051 0.00005 0.00066 0.00123 -0.00055 -0.00045 -0.00033 -0.00023 -0.00052 -0.00110 -0.00049 -0.00107 -0.00040 -0.00097 0.00004 0.00001 0.00006 0.00003 0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00011 0.00011 0.00013 0.00002 0.00002 0.00004 0.00000 0.00000 0.00002 -0.00004 -0.00005 -0.00014 -0.00015 0.00004 0.00001 0.00014 0.00011 -0.00008 0.00015 -0.00006 0.00016 0.00007 -0.00008 0.00011 -0.00004 0.00028 0.00009 0.00006 -0.00013 -0.00028 -0.00009 -0.00013 0.00005 0.00034 -0.00001 -0.00034 0.00000 0.00000 -0.00004 -0.00013 0.00016 -0.00014 0.00006 0.00000 -0.00007 -0.00002 -0.00007 -0.00002 -0.00005 0.00001 -0.00005 -0.00006 -0.00003 -0.00002 -0.00003 -0.00005 -0.00002 -0.00006 -0.00002 -0.00002 0.00033 -0.00025 0.00032 0.00014 0.00001 0.00026 -0.00038 0.00036 -0.00001 0.00002 -0.00013 0.00015 0.00007 -0.00028 0.00021 0.00002 -0.00002 -0.00006 -0.00001 -0.00007 0.00014 -0.00001 -0.00003 -0.00004 0.00000 0.00004 0.00005 -0.00007 0.00012 -0.00004 0.00003 -0.00004 0.00001 -0.00001 0.00011 -0.00010 -0.00001 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00197 0.00263 -0.00076 -0.00010 -0.00072 0.00028 0.00207 0.00308 0.00076 0.00106 0.00017 0.00047 -0.00352 -0.00454 -0.00350 -0.00452 -0.00312 -0.00414 0.00173 0.00174 0.00161 0.00151 0.00152 0.00140 0.00140 0.00141 0.00129 0.00142 0.00139 0.00140 0.00120 0.00117 0.00118 0.00114 0.00111 0.00113 0.00024 0.00039 -0.00006 0.00009 -0.00015 -0.00019 0.00015 0.00011 -0.00015 0.00006 -0.00030 -0.00010 -0.00004 -0.00011 0.00001 -0.00006 0.00026 0.00009 0.00005 -0.00011 -0.00017 0.00000 -0.00010 0.00007 2.38957 2.65403 2.64326 1.93198 2.69275 1.93767 2.90260 2.92634 2.93223 2.09769 2.08855 2.08808 2.08598 2.08866 2.08804 2.08634 2.68624 2.68056 2.66267 2.07331 2.66855 2.06835 2.67571 2.07112 2.67094 2.07154 2.06903 2.12778 2.03244 2.11115 2.08417 1.96426 2.02226 1.91588 1.89609 1.90977 1.94040 1.90381 1.89761 2.12076 2.15725 2.00513 1.94947 1.92566 1.91459 1.88977 1.88617 1.89697 1.94947 1.92430 1.91654 1.89081 1.88574 1.89573 2.06582 2.12957 2.08645 2.09502 2.09110 2.09706 2.09073 2.09187 2.10044 2.10621 2.08210 2.09488 2.11027 2.08004 2.09286 2.07767 2.10204 2.10347 -1.66530 0.79430 1.63951 -2.18407 0.01183 -3.12029 2.98294 -0.14918 2.92880 -0.26893 0.49085 -2.70688 -0.97421 2.15768 1.15091 -2.00039 -3.06293 0.06897 -1.09492 3.08536 0.99603 3.08986 0.98695 -1.10238 0.99743 -1.10548 3.08838 1.05828 -3.12161 -1.03343 -3.11483 -1.01153 1.07665 -1.01872 1.08457 -3.11043 3.09176 -0.05145 0.00488 -3.13834 -3.08680 0.07270 -0.00199 -3.12567 -0.00631 3.13474 3.13691 -0.00522 0.00048 -3.13573 3.12408 -0.01213 0.00474 -3.14076 -3.13630 0.00139 -0.00182 -3.13950 3.13435 -0.00333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000026 0.009049 0.002078 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.026615e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 4 4 4 4 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 5 3 5 21 8 22 5 6 7 14 15 16 17 18 19 20 9 10 11 23 12 24 13 25 13 26 27 1.2643 1.4045 1.3989 1.0224 1.4249 1.0254 1.5361 1.5485 1.5517 1.11 1.1052 1.105 1.1039 1.1053 1.105 1.1041 1.4215 1.4185 1.4091 1.0972 1.4121 1.0945 1.416 1.096 1.4134 1.0962 1.0949 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 2 2 8 5 5 5 6 6 7 1 1 2 4 4 4 15 15 16 4 4 4 18 18 19 3 3 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 21 21 8 22 22 6 7 14 7 14 14 2 4 4 15 16 17 16 17 17 18 19 20 19 20 20 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 121.8936 116.4646 120.9417 119.4061 112.5432 115.8521 109.7936 108.6176 109.4223 111.1758 109.0878 108.7167 121.507 123.6172 114.8739 111.6948 110.3333 109.7013 108.2762 108.0736 108.6803 111.6964 110.256 109.812 108.3354 108.043 108.6145 118.3667 122.0082 119.5468 120.0339 119.8137 120.1523 119.7905 119.849 120.3524 120.6777 119.2949 120.0274 120.908 119.1794 119.9118 119.0422 120.4377 120.5197 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 21 21 3 3 21 21 2 2 22 22 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 3 3 10 10 3 3 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 5 5 5 5 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 22 8 22 1 4 1 4 9 10 9 10 1 2 1 2 1 2 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 -95.5274 45.3596 93.9806 -125.1324 0.7189 -178.7955 170.7908 -8.7236 167.7645 -15.469 28.1136 -155.1199 -55.6168 123.886 66.1426 -114.3546 -175.3142 4.1886 -62.8331 176.6786 56.9757 176.9493 56.461 -63.2419 57.0683 -63.42 176.8771 60.5536 -178.9347 -59.2915 -178.5351 -58.0234 61.6198 -58.4339 62.0778 -178.279 177.1314 -2.9705 0.2832 -179.8188 -176.8519 4.1766 -0.1226 -179.094 -0.3531 179.6038 179.7493 -0.2939 0.0297 -179.6577 178.9959 -0.6915 0.257 -179.9574 -179.6995 0.086 -0.0948 -179.8802 179.5903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:6,7,13,11,12,9,10,4,8,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:27O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1s2s4;s4;s4;s3;s8;s8;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s2;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274100 0.000000 2.777480 1.411982 0.000000 2.452388 2.476576 3.814926 0.000000 1.215846 1.412205 2.476350 1.532902 0.000000 2.873784 3.669420 4.878937 1.528125 2.487865 0.000000 3.197636 3.299616 4.531002 1.529724 2.474874 2.536220 0.000000 3.385715 2.429002 1.450886 4.575787 3.268592 5.753477 4.862364 0.000000 4.186092 3.677422 2.442051 5.807709 4.385848 6.839990 6.116804 1.410484 0.000000 3.976134 2.885701 2.502089 4.612913 3.635233 5.970122 4.483254 1.405122 2.440359 0.000000 5.280027 4.840077 3.723016 6.834388 5.496156 7.929486 6.892268 2.422853 1.394049 2.803293 0.000000 5.115513 4.276657 3.764136 5.862634 4.923440 7.199271 5.507235 2.420136 2.800437 1.397539 2.418591 0.000000 5.680214 5.087158 4.244747 6.864351 5.725669 8.093079 6.636649 2.800479 2.426330 2.428272 1.400047 1.397098 0.000000 3.302422 2.561226 3.966497 1.118756 2.192099 2.161823 2.171139 4.867304 6.176276 4.867673 7.238569 6.171646 7.243441 0.000000 3.121920 3.785305 4.894652 2.185082 2.793171 1.096442 3.495263 5.976155 6.993111 6.398277 8.195877 7.699653 8.512746 2.480719 0.000000 3.918591 4.558760 5.848120 2.181653 3.456893 1.095201 2.765081 6.682362 7.828084 6.752547 8.870763 7.946330 8.929360 2.549918 1.771645 0.000000 2.607657 4.058244 5.090155 2.182601 2.691379 1.101098 2.847512 5.818664 6.763244 6.087833 7.794537 7.220482 8.002618 3.090480 1.764311 1.772487 0.000000 3.576388 3.128872 4.251436 2.191590 2.744219 3.498998 1.095344 4.371296 5.680056 3.738738 6.334834 4.690335 5.922525 2.526953 4.349216 3.784191 3.847554 0.000000 4.182864 4.243186 5.541747 2.178893 3.448024 2.793628 1.096734 5.914057 7.193884 5.454799 7.945860 6.428343 7.616992 2.523002 3.783200 2.573354 3.220416 1.769196 0.000000 3.029931 3.765276 4.807972 2.185731 2.725564 2.807136 1.099777 4.959739 6.064688 4.611575 6.748474 5.489953 6.503612 3.100006 3.833319 3.105134 2.675936 1.769380 1.765165 0.000000 3.207640 1.019407 2.038389 2.676218 2.155239 4.012832 3.384079 2.914051 4.245766 3.053413 5.310022 4.426446 5.390401 2.359881 4.141107 4.738425 4.603971 3.031113 4.177438 4.084653 0.000000 2.548692 2.009101 1.041723 4.099697 2.638641 4.880930 4.982792 2.070609 2.568310 3.327246 3.950242 4.477703 4.731132 4.377175 4.756323 5.928454 4.957133 4.897434 6.005051 5.132384 2.825995 0.000000 4.291184 3.993085 2.653017 6.144817 4.642903 7.007503 6.666012 2.175375 1.087812 3.428553 2.154180 3.888228 3.410274 6.516408 7.011322 8.052405 6.893519 6.365344 7.751103 6.603906 4.658672 2.372124 0.000000 3.927834 2.602312 2.758596 3.964742 3.305269 5.422930 3.705830 2.172892 3.429954 1.085639 3.888864 2.152258 3.407140 4.108338 5.926341 6.090193 5.673688 2.842371 4.590209 4.012411 2.510705 3.691353 4.334949 0.000000 6.067870 5.792406 4.590524 7.800284 6.408175 8.815621 7.899130 3.410912 2.152468 3.893125 1.089836 3.405974 2.160098 8.234693 9.034902 9.788001 8.614631 7.384809 8.963937 7.695001 6.308008 4.650421 2.475718 4.978681 0.000000 5.810450 4.939056 4.648725 6.233886 5.516031 7.617568 5.639842 3.406637 3.890024 2.153881 3.406361 1.089595 2.157466 6.505335 8.219743 8.252614 7.671234 4.716495 6.442232 5.637379 4.945846 5.434092 4.977805 2.470632 4.306018 0.000000 6.676045 6.153147 5.331044 7.843008 6.752105 9.072209 7.496466 3.887503 3.409542 3.412554 2.160422 2.159323 1.087024 8.238135 9.537501 9.878440 8.943838 6.745796 8.437787 7.307562 6.423782 5.799437 4.304853 4.302226 2.487092 2.486767 0.000000 1.8613491 0.3916199 0.3571745 -9.92213 -9.90129 -9.90067 -9.89929 -9.89909 -9.89297 -9.89272 -9.88350 -0.98612 -0.91565 -0.79047 -0.75516 -0.72624 -0.67820 -0.65971 -0.62618 -0.58631 -0.55311 -0.54051 -0.53045 -0.48690 -0.46573 -0.45566 -0.43148 -0.40522 -0.39762 -0.39030 -0.38542 -0.37551 -0.36744 -0.34979 -0.34176 -0.33046 -0.32467 -0.31339 -0.30743 -0.30140 -0.30015 -0.27510 -0.22864 -0.22562 -0.21712 -0.18172 -0.03341 -0.02326 -0.01991 0.04527 0.06762 0.09174 0.10224 0.11006 0.11121 0.11584 0.12405 0.13618 0.13924 0.14389 0.14832 0.15620 0.16457 0.17613 0.18149 0.18886 0.20377 0.20734 0.21972 0.22410 0.23141 0.24212 0.25663 0.28140 0.28421 0.28607 0.28986 0.30242 0.31038 0.32040 0.32912 0.33613 0.34217 0.35649 0.36182 0.37102 0.37408 0.38525 0.39083 0.40537 0.41799 0.41902 0.42402 0.43175 0.43755 0.44958 0.46356 0.46757 0.49116 0.49884 0.51326 0.54785 0.55277 0.58585 0.60495 0.62885 0.64309 0.64715 0.66016 0.67766 0.68922 0.72505 0.74049 0.77919 0.80037 0.82574 0.85157 0.88019 0.90788 0.92295 0.92596 0.93874 0.97217 0.98060 0.99897 1.00695 1.04274 1.06076 1.07314 1.10140 1.12204 1.13490 1.13704 1.15965 1.17844 1.25067 1.25399 1.29002 1.31432 1.41145 1.49274 1.54935 1.71108 22.28724 22.42621 22.54421 22.56001 22.57490 22.62810 22.64691 22.66167 22.68545 22.79266 31.44947 31.52298 41.55926 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74284 -14.05046 -14.04439 -10.00319 -9.94254 -9.92213 -9.90129 -9.90067 -9.89929 -9.89909 -9.89297 -9.89272 -9.88350 -0.98612 -0.91565 -0.79047 -0.75516 -0.72624 -0.67820 -0.65971 -0.62618 -0.58631 -0.55311 -0.54051 -0.53045 -0.48690 -0.46573 -0.45566 -0.43148 -0.40522 -0.39762 -0.39030 -0.38542 -0.37551 -0.36744 -0.34979 -0.34176 -0.33046 -0.32467 -0.31339 -0.30743 -0.30140 -0.30015 -0.27510 -0.22864 -0.22562 -0.21712 -0.18172 -0.03341 -0.02326 -0.01991 0.04527 0.06762 0.09174 0.10224 0.11006 0.11121 0.11584 0.12405 0.13618 0.13924 0.14389 0.14832 0.15620 0.16457 0.17613 0.18149 0.18886 0.20377 0.20734 0.21972 0.22410 0.23141 0.24212 0.25663 0.28140 0.28421 0.28607 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0.28576 0.32039 1.15134 -0.31364 0.46684 -0.48045 0.30537 0.48852 -0.44314 -0.52942 -0.36147 -0.40640 2.26828 -0.11566 1.61053 1.94517 2.04948 1.19667 0.64887 -0.78415 -2.05682 -0.97522 -0.21526 -0.07678 -0.00223 0.15004 -0.02806 -0.03225 0.00440 0.00012 -0.00811 -0.00740 -0.03399 -0.02931 -0.03006 -0.00757 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 1.13243 0.85925 0.97144 0.82981 1.24194 1.06993 1.10453 0.41292 0.33511 0.25482 1.15921 0.83112 0.82720 0.72488 0.95698 1.10873 1.01600 0.22593 0.37226 0.19805 1.15939 0.83085 0.83917 0.81212 0.86378 0.94669 1.20938 0.10099 0.16539 0.41997 1.17429 0.81414 0.72585 0.56906 0.86109 0.86630 0.90881 0.06400 0.05383 0.14349 1.17455 0.81398 0.79405 0.23419 0.86956 0.79442 0.82355 0.08575 0.13409 0.04134 1.17422 0.81434 0.72566 0.68946 0.88095 0.91810 0.92402 0.15688 0.20424 0.21715 1.17423 0.81431 0.72710 0.68181 0.92744 0.86523 0.92776 0.21985 0.13004 0.22257 1.17445 0.81402 0.77306 0.32299 0.84521 0.91975 0.79608 -0.06416 -0.16301 0.13129 1.17431 0.81413 0.74835 0.53460 0.89657 0.93321 0.81625 0.09625 0.18477 0.22739 1.17430 0.81413 0.74957 0.49713 0.91900 0.90650 0.82354 0.14069 0.05713 0.26510 1.17440 0.81414 0.75776 0.50114 0.90928 0.92658 0.78168 0.10403 0.00602 0.22947 1.17440 0.81412 0.75700 0.50589 0.89649 0.94176 0.77881 -0.01036 0.15242 0.20393 1.17436 0.81419 0.75276 0.51065 0.91484 0.91498 0.80115 0.14322 0.01702 0.22010 0.51183 0.27803 0.51401 0.26257 0.51438 0.27033 0.50777 0.24447 0.51558 0.27189 0.51347 0.26049 0.50998 0.24730 0.49596 0.19448 0.49042 0.21158 0.51836 0.25175 0.51940 0.25441 0.51913 0.25289 0.51943 0.25458 0.51968 0.24907 1.0637 1.4128 2.0283 2.6910 -70.1906 -72.0648 -82.4959 3.9690 7.4838 0.8434 4.7265 2.8523 -7.5788 3.9690 7.4838 0.8434 -20.2777 -20.9966 4.1502 -17.8414 3.3870 -10.8658 1.7202 2.2403 -0.9704 -6.0877 -3233.5155 -586.7036 -270.2664 -26.5160 106.2735 -50.0974 11.1158 35.9792 8.5476 -634.9139 -641.3519 -166.7921 0.3672 18.3399 -5.5806 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 0 164.11979999999994 AuxInfo=1/0/N:6,7,13,11,12,9,10,4,8,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:27O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1s2s4;s4;s4;s3;s8;s8;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s2;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324694 0.000000 2.804087 1.404460 0.000000 2.471521 2.474712 3.801896 0.000000 1.264324 1.398936 2.450644 1.536057 0.000000 3.019696 3.579373 4.777251 1.548469 2.523515 0.000000 3.078849 3.489458 4.707744 1.551742 2.507844 2.557657 0.000000 3.552711 2.442991 1.424942 4.682822 3.364465 5.857418 5.223843 0.000000 4.443452 3.719711 2.444551 5.965678 4.541207 7.019487 6.502324 1.421493 0.000000 4.092697 2.885012 2.487045 4.725204 3.710282 6.122198 4.921420 1.418516 2.453886 0.000000 5.550702 4.889671 3.738500 7.028743 5.672765 8.191629 7.346001 2.451752 1.409054 2.826303 0.000000 5.278371 4.294107 3.766563 6.020899 5.038620 7.444708 6.003812 2.448839 2.821125 1.412150 2.438410 0.000000 5.918857 5.133655 4.266385 7.065746 5.893074 8.390937 7.143203 2.842997 2.454839 2.458146 1.415950 1.413435 0.000000 3.344889 2.504901 3.907830 1.110017 2.173836 2.180382 2.178412 4.800861 6.160074 4.734805 7.209159 6.046608 7.174101 0.000000 3.345573 3.585459 4.670868 2.210093 2.815062 1.105210 3.529025 5.920585 7.015350 6.373878 8.284832 7.755057 8.622076 2.523129 0.000000 4.042948 4.477953 5.758306 2.192693 3.488235 1.105002 2.779480 6.794053 8.015191 6.916663 9.146776 8.210157 9.246247 2.543680 1.791225 0.000000 2.740644 4.007123 5.028630 2.183745 2.736614 1.103866 2.824133 6.042396 7.080375 6.391111 8.232900 7.654964 8.499771 3.093913 1.788014 1.794687 0.000000 3.415855 3.419570 4.533355 2.213089 2.776690 3.528942 1.105310 4.778473 6.080414 4.211035 6.768378 5.168447 6.390050 2.529035 4.391660 3.798536 3.840461 0.000000 4.094150 4.399369 5.694800 2.194554 3.477079 2.791491 1.104954 6.250628 7.562393 5.873735 8.394116 6.924405 8.126300 2.530910 3.800220 2.556370 3.171905 1.791936 0.000000 2.824836 3.942332 4.981917 2.188199 2.737207 2.813319 1.104068 5.434820 6.576834 5.237187 7.390684 6.239352 7.255326 3.094419 3.839631 3.134282 2.630082 1.787911 1.794074 0.000000 3.237415 1.022360 2.073041 2.627496 2.114941 3.747542 3.711165 3.014707 4.325688 3.229458 5.432865 4.614193 5.563584 2.204406 3.661671 4.487500 4.414134 3.594959 4.445173 4.396986 0.000000 2.662256 2.031790 1.025394 4.125412 2.676133 4.818491 5.127375 2.087137 2.620952 3.346243 4.014154 4.519050 4.798023 4.397182 4.600649 5.876325 4.910746 5.125258 6.128798 5.243713 2.794452 0.000000 4.571881 4.043717 2.661775 6.296505 4.804262 7.155356 7.001604 2.185233 1.097167 3.448015 2.177680 3.918291 3.448189 6.541843 7.020070 8.205666 7.152636 6.728744 8.068691 7.018400 4.691659 2.429576 0.000000 3.938878 2.564068 2.731986 4.010302 3.298247 5.498475 4.112034 2.180767 3.446236 1.094542 3.920746 2.180432 3.449091 3.904949 5.833186 6.179499 5.882604 3.328451 4.977776 4.590114 2.711639 3.684551 4.353043 0.000000 6.362924 5.848553 4.610181 8.008591 6.599809 9.099225 8.351300 3.440810 2.167470 3.922270 1.095997 3.434817 2.181579 8.226693 9.148730 10.087616 9.078549 7.808079 9.415477 8.330874 6.417017 4.717933 2.496453 5.016688 0.000000 5.935631 4.946340 4.651488 6.380070 5.608646 7.873341 6.149283 3.437702 3.917324 2.169181 3.434652 1.096224 2.178259 6.342337 8.280482 8.532082 8.127715 5.189587 6.966446 6.436979 5.150865 5.472064 5.014490 2.499759 4.345433 0.000000 6.925616 6.206082 5.361149 8.062834 6.931635 9.413325 8.028993 3.937890 3.446928 3.450409 2.185061 2.183668 1.094894 8.168200 9.683724 10.244059 9.502906 7.215529 8.984362 8.113614 6.609630 5.875370 4.352376 4.353862 2.519083 2.516123 0.000000 1.9701510 0.3631266 0.3338375 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 5671 NPrTT= 28756 LenC2= 5221 LenP2D= 17654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.67D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.102307817663 -573.046152631815 0.056155185848 -573.304979357716 -0.258826725901 -573.364075632252 -0.059096274536 -573.412164571897 -0.048088939645 -573.413831213843 -0.001666641946 -573.414148715589 -0.000317501745 -573.414199401181 -0.000050685592 -573.414202657050 -0.000003255869 -573.414211771473 -0.000009114423 -573.414211893071 -0.000000121598 -573.414211915429 -0.000000022358 -573.414211994059 -0.000000078631 -573.414212002766 -0.000000008707 -573.414212003366 -0.000000000600 -573.414212003423 -0.000000000058 -573.414212003396 0.000000000027 -573.414212003 17 5.709906518134e+02 -2.867933023296e+03 9.572860532120e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.18493155e-01 5.55855621e-01 7.97976346e-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 8 7 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 -0.009162391 -0.030592240 -0.061790744 0.002675363 0.006402025 0.006893993 -0.003406345 -0.002735346 -0.019312762 0.000451013 -0.004474376 0.006487196 0.001305285 0.022835296 0.066398082 0.005383026 -0.002950835 -0.005848437 0.000775250 0.009068988 -0.004533668 0.009434600 -0.014156285 0.008001919 0.002011865 -0.002204705 0.001175584 0.005690102 0.000517114 0.002880378 -0.007101444 -0.005596356 -0.004778062 -0.000749747 0.009128983 -0.000121029 -0.009920487 0.005372315 -0.002867531 -0.004063776 -0.000732083 -0.005457981 0.001007581 -0.004878733 0.002883893 0.004708074 0.004650713 0.001847990 -0.002463647 0.000573896 -0.001633020 -0.005508225 0.002635387 0.003339684 0.004882710 0.002765135 0.001853488 -0.000935413 -0.002112513 -0.003350166 0.007360763 -0.000444229 0.000563263 -0.001520965 0.005894488 0.007400449 0.001553294 -0.005957008 0.000389512 0.005388252 0.002375956 0.002404362 -0.002907229 -0.002336218 -0.001777068 -0.000121292 0.004347640 0.000343778 -0.004766220 0.002602992 -0.001393102 0.066398082 0.012045457 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.422854517368 -573.422910845838 -0.000056328471 -573.422909071940 0.000001773898 -573.422911217846 -0.000002145906 -573.422949302093 -0.000038084248 -573.422949577939 -0.000000275846 -573.422949518464 0.000000059475 -573.422949636855 -0.000000118391 -573.422949649993 -0.000000013138 -573.422949650257 -0.000000000264 -573.422949650282 -0.000000000025 -573.422949650304 -0.000000000022 -573.422949650 12 5.704963758969e+02 -2.845930314999e+03 9.466040717047e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.739836 -14.063308 -14.047476 -10.005079 -9.947225 -9.925632 -9.902879 -9.902638 -9.900979 -9.899217 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0.803608 0.808544 0.844383 0.868866 0.906339 0.915533 0.936408 0.942690 0.955106 0.969514 0.991352 1.024910 1.035711 1.051305 1.060712 1.097806 1.106022 1.131127 1.137013 1.156098 1.173139 1.230561 1.248404 1.270228 1.301536 1.395832 1.481072 1.511897 1.722583 22.284685 22.412720 22.542669 22.559833 22.575004 22.616312 22.639632 22.648955 22.676647 22.774665 31.437088 31.515629 41.563084 29.117482 22.046685 22.047798 15.957203 15.956912 15.958483 15.956364 15.956296 15.955213 15.955276 15.956367 15.957187 15.957174 2.242962 2.362309 1.797509 1.616573 1.507209 1.600526 1.709367 1.352102 1.625809 1.460679 1.548128 1.514438 1.460010 1.340284 1.205446 1.335018 1.070524 1.227022 1.406294 1.263612 1.189287 1.997992 1.109886 1.174820 1.287728 1.361639 1.404987 1.266834 1.289555 1.367848 1.442014 1.898535 1.132231 2.325993 1.574579 1.579040 1.917624 1.578956 1.569458 1.478615 1.220017 1.229797 1.719781 1.136878 1.783601 1.175115 1.293584 1.188384 1.005900 1.334677 1.292699 1.308229 1.669117 1.121224 0.966584 1.242008 1.729127 1.303567 1.008872 1.396514 1.244861 1.110811 1.395740 1.358893 1.516046 1.464177 1.617285 1.283489 1.565730 1.588016 1.726614 1.458536 1.521394 1.917221 2.002119 1.897568 1.485022 1.559261 1.823467 2.204912 2.329430 1.774311 1.956365 2.099708 2.297329 2.190628 2.045222 2.290956 1.742822 2.383653 2.469121 1.928543 2.130594 2.216127 2.206115 3.023256 2.178897 1.987057 2.183099 2.364137 2.536700 2.409183 2.646505 2.575365 2.606653 2.853367 2.886212 2.937016 2.932491 2.843454 3.087426 2.808543 2.990031 2.913462 3.018877 2.923906 2.725390 2.713968 2.607399 2.737158 2.621017 2.577316 2.663706 2.535161 2.689467 2.856547 2.883587 2.705878 3.363601 3.055494 3.818340 5.161106 57.410246 57.407241 57.408332 57.405958 57.404738 57.397086 57.391738 57.375773 57.395801 57.380962 80.087711 80.053777 105.843599 5.704963758969D+02 PT1347.200S Tue Dec 5 00:59:11 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 O N N C C C 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73984 -14.06331 -14.04748 -10.00508 -9.94722 -9.92563 -9.90288 -9.90264 -9.90098 -9.89922 -9.89449 -9.89251 -9.89123 -0.96629 -0.91225 -0.79236 -0.75280 -0.72386 -0.67161 -0.65823 -0.62226 -0.58911 -0.55326 -0.54177 -0.53149 -0.48755 -0.48003 -0.45211 -0.43194 -0.39905 -0.39393 -0.38796 -0.38188 -0.37058 -0.36413 -0.34593 -0.33906 -0.32721 -0.32380 -0.31301 -0.30363 -0.30166 -0.29835 -0.27287 -0.23409 -0.22136 -0.21027 -0.17885 -0.03445 -0.03066 -0.01926 0.04201 0.06676 0.09439 0.10160 0.10700 0.11110 0.11239 0.12217 0.13543 0.13745 0.14247 0.14782 0.15628 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-0.17253 -0.63947 -0.28594 0.68771 -0.40806 -0.48365 -0.90689 0.37019 0.52145 0.29091 0.17832 0.38413 -0.38621 0.09782 0.28770 0.54751 -0.74562 0.13227 1.00177 -0.21851 0.50464 0.50832 0.12786 0.22344 -0.14587 2.11605 -0.65674 0.17329 -1.60522 1.78558 1.86008 1.69902 0.29785 -0.69863 -1.97480 -1.25378 -0.16857 -0.06957 -0.00844 0.14798 -0.01213 -0.02166 0.00267 0.00684 -0.00859 -0.01135 -0.04325 -0.02954 -0.02601 -0.00674 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 1.13252 0.85918 0.97449 0.85114 1.24446 1.07533 1.05771 0.43478 0.37550 0.24533 1.15919 0.83115 0.82675 0.71627 0.95724 1.13251 0.99570 0.21032 0.39633 0.17056 1.15919 0.83111 0.82313 0.77009 0.87521 0.97061 1.22775 0.10004 0.19725 0.41448 1.17432 0.81414 0.72565 0.58164 0.85574 0.86219 0.90263 0.06826 0.06443 0.13872 1.17461 0.81402 0.79421 0.24577 0.86099 0.77031 0.83031 0.09073 0.14729 0.03118 1.17426 0.81435 0.72599 0.69302 0.86568 0.90472 0.93292 0.14827 0.19123 0.23107 1.17426 0.81435 0.72632 0.69169 0.92312 0.86081 0.91740 0.21981 0.14087 0.20567 1.17445 0.81408 0.77302 0.31788 0.83974 0.91831 0.79953 -0.08696 -0.16864 0.16290 1.17433 0.81417 0.74656 0.54142 0.89647 0.92145 0.81358 0.09038 0.17532 0.24320 1.17433 0.81417 0.74822 0.51549 0.92353 0.89359 0.81499 0.12201 0.07207 0.26583 1.17443 0.81417 0.75752 0.51253 0.91251 0.91610 0.77058 0.08785 0.01646 0.23545 1.17443 0.81415 0.75671 0.51936 0.89916 0.93184 0.76738 -0.02489 0.14846 0.22072 1.17439 0.81422 0.75175 0.52215 0.91754 0.90281 0.79259 0.13732 0.02330 0.22892 0.51737 0.28703 0.51111 0.27348 0.51047 0.27479 0.50692 0.24728 0.51088 0.27267 0.51045 0.27326 0.50727 0.24762 0.49286 0.19349 0.49310 0.19986 0.51467 0.26333 0.51479 0.25298 0.51634 0.26100 0.51645 0.26333 0.51592 0.25772 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 O N 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 -0.250449 -0.396030 -0.368852 -0.187718 0.240593 -0.681507 -0.674304 0.455696 -0.416865 -0.344228 -0.197612 -0.207300 -0.265003 0.195600 0.215414 0.214748 0.245795 0.216455 0.216294 0.245108 0.313650 0.307041 0.222001 0.232235 0.222654 0.220219 0.226365 0.00000 5.36645235e-01 2.22345840e-01 1.09853887e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3640 0.5651 2.7922 3.1585 -70.1772 -71.3511 -83.5883 3.0750 8.0789 0.8598 4.8616 3.6878 -8.5495 3.0750 8.0789 0.8598 -15.2136 -27.8436 16.0293 -14.5480 2.2621 -3.7465 3.9679 -3.0178 0.6647 -8.3182 -3482.9270 -578.1704 -259.1154 -57.5569 134.0210 -87.4912 14.2403 77.3228 -5.4697 -679.8241 -701.8342 -158.8173 6.5746 26.8904 -19.0000 0 -573.4229497 6.773E-9 5.587E-5 3.6145149,2.7418034,-6.3563183,2.2861603,6.0064503,0.6392535 C01 [X(C10H14N2O1)] 0.5366452 0.2223458 1.0985389 @ -0.000011624 -0.000078477 -0.000220936 0.000148527 -0.000026162 -0.000132563 -0.000041633 0.000003584 0.000012082 -0.000024055 -0.000027505 -0.000068043 -0.000038891 0.000130012 0.000344290 0.000021101 0.000015068 0.000002109 -0.000014594 0.000025528 -0.000012609 -0.000001626 0.000031799 0.000023968 -0.000024318 0.000010461 -0.000014825 0.000001895 -0.000017586 -0.000009081 0.000017054 0.000013682 -0.000005021 -0.000006674 -0.000015494 -0.000012755 0.000015936 -0.000007250 0.000020846 0.000003185 0.000002471 0.000021007 0.000002497 -0.000002405 -0.000012947 -0.000023333 -0.000019390 0.000000313 -0.000010672 -0.000007200 0.000007722 0.000023776 -0.000014917 -0.000001141 -0.000006818 -0.000013648 0.000002560 0.000001810 -0.000000020 0.000017227 -0.000039507 -0.000009760 0.000015193 0.000010910 -0.000008273 0.000008403 -0.000002817 0.000015315 0.000002814 -0.000019734 0.000002159 -0.000000773 0.000004972 0.000008975 0.000004091 0.000003821 -0.000009582 0.000004189 0.000010811 -0.000001382 0.000003878 164.11979999999994 AuxInfo=1/0/N:6,7,13,11,12,9,10,4,8,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:27O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1s2s4;s4;s4;s3;s8;s8;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s2;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000221396 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:6,7,13,11,12,9,10,4,8,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:27O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1s2s4;s4;s4;s3;s8;s8;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s2;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31723.inp" -scrdir="/scratch/" chk=000221396-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221396 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 16 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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| 0.000335 0.000073 0.084127 0.033127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.010556e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 755.4069455255 158 368 158 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:6,7,13,11,12,9,10,4,8,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:27O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1s2s4;s4;s4;s3;s8;s8;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s2;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324693 0.000000 2.804086 1.404459 0.000000 2.471520 2.474711 3.801895 0.000000 1.264324 1.398936 2.450643 1.536057 0.000000 3.019696 3.579373 4.777251 1.548469 2.523515 0.000000 3.078849 3.489458 4.707744 1.551742 2.507844 2.557657 0.000000 3.552711 2.442991 1.424942 4.682822 3.364465 5.857418 5.223843 0.000000 4.443452 3.719711 2.444551 5.965677 4.541206 7.019487 6.502324 1.421493 0.000000 4.092697 2.885012 2.487045 4.725204 3.710282 6.122198 4.921420 1.418516 2.453885 0.000000 5.550702 4.889672 3.738501 7.028742 5.672765 8.191630 7.346001 2.451753 1.409055 2.826303 0.000000 5.278371 4.294107 3.766563 6.020899 5.038619 7.444708 6.003812 2.448839 2.821125 1.412150 2.438410 0.000000 5.918857 5.133655 4.266386 7.065746 5.893074 8.390938 7.143203 2.842998 2.454839 2.458146 1.415950 1.413436 0.000000 3.344889 2.504901 3.907830 1.110018 2.173837 2.180382 2.178412 4.800861 6.160073 4.734805 7.209159 6.046608 7.174101 0.000000 3.345572 3.585459 4.670867 2.210093 2.815062 1.105210 3.529025 5.920585 7.015349 6.373878 8.284832 7.755057 8.622077 2.523130 0.000000 4.042947 4.477953 5.758306 2.192693 3.488235 1.105002 2.779479 6.794052 8.015190 6.916662 9.146776 8.210156 9.246247 2.543679 1.791226 0.000000 2.740644 4.007123 5.028629 2.183745 2.736614 1.103866 2.824133 6.042396 7.080375 6.391111 8.232900 7.654964 8.499771 3.093912 1.788013 1.794687 0.000000 3.415855 3.419570 4.533355 2.213089 2.776690 3.528942 1.105310 4.778473 6.080414 4.211036 6.768378 5.168447 6.390050 2.529035 4.391661 3.798535 3.840461 0.000000 4.094150 4.399368 5.694799 2.194554 3.477079 2.791491 1.104954 6.250628 7.562393 5.873735 8.394116 6.924405 8.126300 2.530910 3.800220 2.556369 3.171905 1.791936 0.000000 2.824836 3.942332 4.981917 2.188200 2.737207 2.813320 1.104068 5.434819 6.576833 5.237187 7.390684 6.239352 7.255326 3.094419 3.839631 3.134282 2.630082 1.787911 1.794074 0.000000 3.237414 1.022360 2.073041 2.627496 2.114942 3.747542 3.711165 3.014707 4.325688 3.229457 5.432864 4.614192 5.563583 2.204406 3.661671 4.487500 4.414134 3.594959 4.445173 4.396985 0.000000 2.662256 2.031789 1.025393 4.125412 2.676132 4.818491 5.127375 2.087136 2.620952 3.346242 4.014154 4.519050 4.798023 4.397182 4.600649 5.876325 4.910746 5.125258 6.128798 5.243713 2.794452 0.000000 4.571881 4.043716 2.661774 6.296504 4.804261 7.155356 7.001603 2.185232 1.097167 3.448015 2.177680 3.918290 3.448188 6.541843 7.020069 8.205665 7.152636 6.728744 8.068691 7.018399 4.691658 2.429575 0.000000 3.938879 2.564069 2.731987 4.010302 3.298247 5.498476 4.112034 2.180767 3.446236 1.094542 3.920746 2.180432 3.449091 3.904949 5.833187 6.179499 5.882605 3.328452 4.977776 4.590114 2.711639 3.684552 4.353043 0.000000 6.362923 5.848552 4.610181 8.008590 6.599808 9.099225 8.351300 3.440810 2.167470 3.922270 1.095997 3.434817 2.181578 8.226693 9.148730 10.087615 9.078549 7.808079 9.415476 8.330874 6.417016 4.717932 2.496453 5.016688 0.000000 5.935631 4.946340 4.651488 6.380070 5.608645 7.873341 6.149283 3.437703 3.917324 2.169181 3.434652 1.096224 2.178260 6.342337 8.280482 8.532082 8.127715 5.189587 6.966446 6.436978 5.150864 5.472063 5.014490 2.499758 4.345432 0.000000 6.925617 6.206082 5.361150 8.062833 6.931635 9.413325 8.028993 3.937890 3.446928 3.450409 2.185060 2.183668 1.094894 8.168200 9.683724 10.244059 9.502906 7.215530 8.984362 8.113614 6.609629 5.875370 4.352376 4.353862 2.519082 2.516123 0.000000 C10H14N2O 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 0 164.11979999999994 AuxInfo=1/0/N:6,7,13,11,12,9,10,4,8,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:27O1NNCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1s2s4;s4;s4;s3;s8;s8;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s2;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9701511 0.3631266 0.3338375 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= 5671 NPrTT= 28756 LenC2= 5221 LenP2D= 17654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.67D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.108835084700 -572.976432426595 0.132402658105 -573.308624825667 -0.332192399071 -573.381796600542 -0.073171774876 -573.419004403595 -0.037207803052 -573.422481541994 -0.003477138399 -573.422902978925 -0.000421436931 -573.422946417202 -0.000043438277 -573.422950598347 -0.000004181145 -573.422948832349 0.000001765999 -573.422948871537 -0.000000039188 -573.422949029409 -0.000000157872 -573.422949128317 -0.000000098908 -573.422949145440 -0.000000017122 -573.422949146624 -0.000000001184 -573.422949146685 -0.000000000061 -573.422949146692 -0.000000000007 -573.422949147 17 5.704963363555e+02 -2.845930151126e+03 9.466039200983e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913401. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 2.53D+02 8.67D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 5.98D+01 2.10D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 2.92D-01 7.50D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 4.37D-05 8.39D-04. 47 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 1.13D-08 1.46D-05. 4 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 6.48D-13 7.38D-08. 1 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 3.05D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 376 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.532 3.931 120.051 12.002 -5.684 84.077 262.802 11.344 231.214 31.502 -20.781 164.124 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1001.400S Tue Dec 5 01:03:29 2017 -18.73984 -14.06330 -14.04748 -10.00508 -9.94723 -9.92563 -9.90288 -9.90265 -9.90098 -9.89923 -9.89449 -9.89251 -9.89124 -0.96629 -0.91225 -0.79236 -0.75280 -0.72386 -0.67161 -0.65824 -0.62226 -0.58911 -0.55326 -0.54177 -0.53149 -0.48755 -0.48003 -0.45211 -0.43195 -0.39905 -0.39393 -0.38796 -0.38188 -0.37058 -0.36413 -0.34593 -0.33907 -0.32721 -0.32380 -0.31301 -0.30364 -0.30166 -0.29835 -0.27287 -0.23409 -0.22136 -0.21028 -0.17885 -0.03445 -0.03066 -0.01927 0.04201 0.06676 0.09439 0.10159 0.10700 0.11110 0.11239 0.12217 0.13543 0.13744 0.14247 0.14781 0.15628 0.16262 0.17185 0.17773 0.18452 0.18964 0.21037 0.21453 0.22209 0.23117 0.23654 0.25138 0.27419 0.28200 0.28724 0.29084 0.29160 0.32189 0.32229 0.32939 0.33357 0.33826 0.35100 0.36040 0.36839 0.37898 0.38179 0.38790 0.39492 0.40658 0.41345 0.41745 0.43133 0.43509 0.44272 0.44872 0.45879 0.47285 0.48678 0.50641 0.52470 0.55199 0.59259 0.60668 0.61919 0.62821 0.64947 0.65589 0.66977 0.67613 0.71890 0.74464 0.77912 0.80362 0.80856 0.84439 0.86888 0.90634 0.91553 0.93641 0.94268 0.95511 0.96951 0.99134 1.02491 1.03569 1.05130 1.06071 1.09779 1.10602 1.13111 1.13701 1.15609 1.17314 1.23056 1.24839 1.27022 1.30154 1.39581 1.48107 1.51189 1.72256 22.28468 22.41272 22.54266 22.55983 22.57500 22.61631 22.63963 22.64896 22.67664 22.77466 31.43709 31.51563 41.56308 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 O N 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 -0.250425 -0.396051 -0.368853 -0.187484 0.240574 -0.681690 -0.674329 0.455645 -0.416891 -0.344193 -0.197576 -0.207295 -0.265042 0.195546 0.215444 0.214776 0.245829 0.216440 0.216291 0.245110 0.313651 0.307054 0.222003 0.232218 0.222645 0.220216 0.226384 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.250425 -0.082400 -0.061799 0.008063 0.240574 -0.005640 0.003513 0.455645 -0.194887 -0.111975 0.025069 0.012921 -0.038658 0.00000 -5.06871809e-01 2.29743317e-01 -1.11111533e+00 1.69531521e+02 3.93136282e+00 1.20050970e+02 1.20020209e+01 -5.68372131e+00 8.40773913e+01 -22.5046 -6.7033 0.0003 0.0007 0.0008 3.8255 13.8943 38.1916 40.8939 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.2210 38.1439 40.8682 55.4818 178.0725 192.7050 202.2937 213.6499 247.1909 265.2049 282.6921 304.0410 395.2020 406.0303 443.4391 508.5804 530.3287 534.7552 613.4828 637.8262 652.3995 692.3591 724.3571 756.9326 818.7218 826.5848 863.8488 885.2462 921.2595 923.3891 958.7375 963.3859 979.0394 981.8165 1021.7186 1070.7439 1089.5465 1104.1871 1107.0543 1169.6660 1180.4412 1182.0377 1211.2979 1287.9924 1291.5185 1313.5243 1348.2418 1375.3362 1384.1867 1393.7124 1430.0134 1442.7414 1461.6211 1471.6651 1476.7662 1485.0134 1490.8677 1499.7568 1600.7564 1616.2942 1632.9316 2969.3305 2983.4367 2986.1905 3078.6020 3082.6494 3091.5907 3097.6324 3117.4120 3127.2025 3140.6227 3154.0332 3167.9403 3494.1399 3523.2685 3.1888 4.2979 5.4277 3.6496 3.5780 1.6326 1.5933 2.0584 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