Gaussian 09 GINC-KIMIK2119 CBGUSER 000144136 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:5,6,10,11,8,12,4,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:23O1O1NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s1s3;s3;s7;s8;s9s10;s2s9;s4;s5;s5;s5;s6;s6;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29591.inp" -scrdir="/scratch/" chk=000144136.chk nprocshared=8 mem=21GB #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 000144136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 7 12 4 7 8 5 6 13 14 15 16 17 18 19 9 10 20 11 12 11 21 22 23 1.2303 1.2243 1.4584 1.4024 1.384 1.5262 1.5253 1.0957 1.0956 1.0947 1.0957 1.0958 1.0958 1.0947 1.5005 1.3368 1.0831 1.3405 1.4658 1.4389 1.0836 1.0854 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 3 5 5 6 4 4 4 14 14 15 4 4 4 17 17 18 1 1 3 3 3 10 7 7 11 8 8 11 9 9 10 2 2 9 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 8 5 6 13 6 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 9 9 10 20 20 11 12 12 11 21 21 10 22 22 9 23 23 118.9701 118.96 122.0699 110.2842 109.447 109.7759 111.054 108.0909 108.1462 110.209 112.9736 110.81 107.1585 107.709 107.7672 110.8981 110.1671 113.0485 107.6276 107.7854 107.0892 124.8414 119.5033 115.6554 121.6009 118.2939 120.1052 119.9241 122.7939 117.282 119.8177 121.409 118.7733 120.9321 122.3467 116.7212 122.5262 121.0791 116.3947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 4 4 8 8 4 4 7 7 3 3 3 6 6 6 13 13 13 3 3 3 5 5 5 13 13 13 1 1 3 3 3 3 20 20 7 7 12 12 7 7 11 11 8 8 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 4 4 4 4 4 4 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 5 6 13 5 6 13 1 9 1 9 10 20 10 20 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 11 12 11 12 11 21 11 21 10 22 10 22 2 23 2 23 9 22 9 22 -119.127 118.4159 -0.1346 60.872 -61.5852 179.8644 -0.0177 179.9684 179.9834 -0.0305 -179.9885 -0.0228 0.0104 179.9762 174.1438 -66.0213 55.0223 -64.3485 55.4864 176.53 54.1299 173.9649 -64.9916 -54.7254 -173.7746 66.4582 -176.7219 64.2289 -55.5383 64.8329 -54.2162 -173.9835 -179.9915 0.0164 0.0216 -179.9705 0.02 179.9847 -179.9452 0.0196 0.0067 -179.998 179.9992 -0.0055 -0.067 179.9551 179.9407 -0.0372 -0.0283 179.9761 -179.994 0.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4243 LenP2D= 15003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.06D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00405 0.00427 0.00919 0.01173 0.01218 0.01404 0.01572 0.01612 0.01993 0.02086 0.02293 0.02444 0.02568 0.03936 0.04561 0.05415 0.05443 0.05725 0.05731 0.06361 0.06960 0.13155 0.14043 0.16000 0.16000 0.16000 0.16000 0.16000 0.16021 0.16066 0.16354 0.17321 0.17910 0.20718 0.21969 0.22759 0.23465 0.24696 0.25190 0.25786 0.29490 0.29817 0.31119 0.33237 0.33821 0.34153 0.34158 0.34170 0.34197 0.34272 0.34361 0.35178 0.35433 0.35569 0.35632 0.36569 0.39331 0.41139 0.45520 0.51900 0.55095 0.79110 0.93533 RFO step: Lambda=-1.17091652D-06. 1 2 3 0.00145729 0.00000250 0.00000000 0.00000469 0.00000434 0.00000434 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.38677 2.37490 2.84681 2.77701 2.58878 2.91575 2.91584 2.08653 2.08695 2.09064 2.08555 2.08553 2.08696 2.09063 2.78031 2.63341 2.06767 2.65181 2.80111 2.68332 2.06222 2.07589 2.12655 2.03896 2.09818 2.14604 1.93306 1.93252 1.80670 1.97490 1.90448 1.90427 1.91081 1.95768 1.93656 1.87676 1.88630 1.89344 1.93647 1.91108 1.95728 1.88633 1.89346 1.87696 2.07777 2.21660 1.98881 2.13209 2.03287 2.11822 2.11001 2.13164 2.04153 2.06020 2.09333 2.12965 2.12921 2.06492 2.08906 2.23381 2.09851 1.95087 -2.04239 2.03524 -0.00333 1.09986 -1.10569 3.13892 -0.00178 -3.14052 3.13914 0.00039 3.14086 -0.00067 -0.00003 -3.14157 3.04180 -1.15950 0.96128 -1.05960 1.02228 -3.14012 1.06394 -3.13736 -1.01658 -0.96219 -3.04286 1.15827 3.13892 1.05824 -1.02381 1.01526 -1.06541 3.13572 -3.13898 0.00263 -0.00050 3.14111 -0.00025 -3.14155 3.14129 -0.00001 0.00026 -3.14150 -3.14135 0.00008 0.00042 3.14091 -3.14116 -0.00066 0.00013 -3.14130 3.14142 0.00000 -0.00026 0.00023 -0.00013 0.00042 -0.00010 0.00003 0.00002 0.00006 0.00002 0.00006 0.00004 0.00004 0.00002 0.00006 -0.00014 0.00012 0.00006 0.00004 0.00003 -0.00004 0.00002 0.00005 0.00008 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00003 -0.00007 0.00014 -0.00007 0.00002 -0.00006 0.00005 0.00007 -0.00014 0.00006 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00005 0.00003 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00007 -0.00005 0.00007 -0.00005 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 0.00006 0.00005 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00004 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00031 -0.00002 0.00051 0.00071 -0.00047 -0.00010 -0.00010 0.00001 -0.00005 -0.00005 -0.00011 -0.00011 -0.00006 -0.00005 -0.00067 0.00035 -0.00001 0.00037 -0.00017 -0.00053 -0.00004 -0.00005 0.00001 0.00013 -0.00016 0.00003 -0.00035 -0.00033 -0.00026 0.00025 0.00034 0.00033 -0.00013 0.00008 0.00000 -0.00004 0.00003 0.00006 0.00000 -0.00013 0.00008 0.00003 0.00005 -0.00004 -0.00017 0.00028 -0.00011 -0.00001 0.00010 -0.00009 0.00002 0.00022 -0.00024 -0.00009 -0.00036 0.00046 0.00016 -0.00071 0.00055 -0.00019 -0.00027 0.00039 -0.00017 0.00001 -0.00008 -0.00012 0.00006 -0.00003 0.00078 -0.00048 0.00073 -0.00054 0.00018 0.00014 0.00023 0.00019 0.00105 0.00096 0.00110 0.00052 0.00044 0.00057 0.00136 0.00127 0.00141 -0.00112 -0.00107 -0.00099 -0.00058 -0.00054 -0.00046 -0.00142 -0.00137 -0.00129 -0.00086 -0.00090 0.00052 0.00048 0.00012 -0.00005 0.00016 -0.00001 -0.00022 -0.00013 -0.00018 -0.00009 -0.00070 0.00088 -0.00074 0.00084 -0.00012 -0.00022 0.00005 -0.00004 -0.00085 0.00023 -0.00071 0.00100 -0.00002 0.00011 0.00006 0.00010 0.00011 0.00017 0.00022 0.00022 0.00012 0.00018 0.00017 -0.00002 0.00016 -0.00019 0.00015 0.00029 0.00008 0.00016 0.00008 -0.00046 0.00060 -0.00014 0.00037 0.00037 0.00012 -0.00018 -0.00031 -0.00038 0.00019 -0.00019 -0.00006 0.00013 0.00002 -0.00008 -0.00007 0.00016 -0.00019 0.00003 -0.00005 0.00012 -0.00033 0.00060 -0.00025 0.00015 -0.00006 -0.00009 0.00026 -0.00074 0.00048 0.00002 0.00038 -0.00040 -0.00004 0.00062 -0.00058 0.00023 0.00048 -0.00070 0.00050 0.00017 0.00037 0.00060 0.00028 0.00048 0.00350 -0.00206 0.00340 -0.00216 0.00081 0.00065 0.00092 0.00077 -0.00065 -0.00048 -0.00076 0.00000 0.00017 -0.00011 -0.00082 -0.00065 -0.00093 0.00075 0.00065 0.00051 0.00010 0.00000 -0.00014 0.00089 0.00079 0.00064 -0.00402 -0.00424 0.00207 0.00184 0.00055 -0.00013 0.00071 0.00003 -0.00080 -0.00054 -0.00059 -0.00033 0.00067 0.00001 0.00046 -0.00020 -0.00060 -0.00086 0.00009 -0.00017 -0.00054 0.00021 -0.00020 0.00171 -0.00049 0.00001 -0.00004 0.00011 0.00006 0.00013 0.00011 0.00011 0.00006 0.00013 -0.00049 0.00033 0.00015 0.00017 -0.00002 -0.00024 0.00004 0.00010 0.00009 -0.00033 0.00043 -0.00010 0.00002 0.00004 -0.00013 0.00008 0.00003 -0.00005 0.00005 -0.00010 -0.00006 0.00009 0.00005 -0.00002 -0.00007 0.00003 -0.00010 0.00006 0.00000 0.00009 -0.00051 0.00087 -0.00036 0.00014 0.00004 -0.00018 0.00028 -0.00052 0.00024 -0.00007 0.00002 0.00006 0.00012 -0.00008 -0.00003 0.00006 0.00023 -0.00029 0.00032 0.00018 0.00029 0.00048 0.00033 0.00044 0.00428 -0.00254 0.00412 -0.00270 0.00098 0.00079 0.00115 0.00096 0.00040 0.00048 0.00034 0.00052 0.00060 0.00046 0.00053 0.00061 0.00047 -0.00036 -0.00042 -0.00048 -0.00048 -0.00054 -0.00060 -0.00053 -0.00059 -0.00065 -0.00488 -0.00515 0.00259 0.00232 0.00067 -0.00017 0.00087 0.00003 -0.00102 -0.00066 -0.00077 -0.00041 -0.00003 0.00089 -0.00028 0.00064 -0.00072 -0.00108 0.00014 -0.00022 2.38623 2.37511 2.84661 2.77872 2.58829 2.91576 2.91580 2.08663 2.08701 2.09077 2.08566 2.08564 2.08702 2.09076 2.77982 2.63374 2.06782 2.65199 2.80109 2.68308 2.06225 2.07600 2.12664 2.03863 2.09861 2.14594 1.93309 1.93256 1.80657 1.97498 1.90450 1.90423 1.91086 1.95757 1.93651 1.87685 1.88635 1.89342 1.93640 1.91111 1.95717 1.88639 1.89346 1.87704 2.07726 2.21747 1.98845 2.13223 2.03291 2.11804 2.11029 2.13112 2.04177 2.06013 2.09335 2.12971 2.12933 2.06484 2.08902 2.23387 2.09874 1.95057 -2.04207 2.03542 -0.00304 1.10034 -1.10536 3.13936 0.00251 3.14012 -3.13992 -0.00231 -3.14134 0.00012 0.00112 -3.14061 3.04220 -1.15902 0.96162 -1.05907 1.02289 -3.13966 1.06448 -3.13675 -1.01610 -0.96255 -3.04328 1.15779 3.13844 1.05771 -1.02441 1.01473 -1.06600 3.13507 3.13933 -0.00251 0.00209 -3.13975 0.00042 3.14147 -3.14102 0.00002 -0.00075 3.14102 3.14107 -0.00033 0.00039 -3.14138 -3.14144 -0.00003 -0.00060 3.14081 3.14156 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000421 0.000067 0.005482 0.001458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.087315e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 7 12 4 7 8 5 6 13 14 15 16 17 18 19 9 10 20 11 12 11 21 22 23 1.263 1.2567 1.5065 1.4695 1.3699 1.5429 1.543 1.1041 1.1044 1.1063 1.1036 1.1036 1.1044 1.1063 1.4713 1.3935 1.0942 1.4033 1.4823 1.4199 1.0913 1.0985 1.1253 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001 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 4 4 7 3 3 3 5 5 6 4 4 4 14 14 15 4 4 4 17 17 18 1 1 3 3 3 10 7 7 11 8 8 11 9 9 10 2 2 9 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 8 5 6 13 6 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 9 9 10 20 20 11 12 12 11 21 21 10 22 22 9 23 23 116.824 120.2168 122.9592 110.7564 110.7253 103.5165 113.1535 109.1184 109.1069 109.4813 112.1665 110.9569 107.5304 108.0769 108.4863 110.9515 109.4967 112.1438 108.0787 108.4872 107.5417 119.0475 127.0017 113.9505 122.1597 116.4751 121.3651 120.8948 122.1339 116.9712 118.041 119.9389 122.0201 121.9947 118.3112 119.6941 127.9878 120.2358 111.7764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 7 7 8 8 8 4 4 8 8 4 4 7 7 3 3 3 6 6 6 13 13 13 3 3 3 5 5 5 13 13 13 1 1 3 3 3 3 20 20 7 7 12 12 7 7 11 11 8 8 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 4 4 4 4 4 4 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 5 6 13 5 6 13 1 9 1 9 10 20 10 20 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 11 12 11 12 11 21 11 21 10 22 10 22 2 23 2 23 9 22 9 -117.0202 116.6109 -0.1908 63.0175 -63.3514 179.8469 -0.1018 180.0612 -180.1406 0.0224 -180.0417 -0.0385 -0.0016 -179.9985 174.2825 -66.4345 55.0774 -60.7105 58.5725 -179.9156 60.9595 -179.7575 -58.2456 -55.1294 -174.3432 66.3639 179.8467 60.633 -58.66 58.1703 -61.0435 179.6636 180.1499 0.1508 -0.0284 -180.0275 -0.0141 180.0027 -180.0174 -0.0006 0.015 180.0054 180.0141 0.0045 0.0239 -180.0389 -179.9752 -0.0381 0.0073 180.017 179.9901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 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 1.13247 0.85919 0.97360 0.84784 1.31193 1.06248 1.02426 0.41977 0.20122 0.36785 1.13252 0.85914 0.98149 0.84590 1.35696 1.10290 0.91625 0.41991 0.19555 0.33191 1.15920 0.83096 0.83241 0.69327 0.99497 0.98482 1.11852 0.06540 0.03634 0.41800 1.17428 0.81416 0.73549 0.53519 0.80018 0.92824 0.89431 0.00513 0.17966 0.01614 1.17421 0.81430 0.72729 0.68345 0.91461 0.92572 0.88938 0.20895 0.19302 0.15752 1.17421 0.81430 0.72734 0.68284 0.91606 0.92554 0.88818 0.21205 0.19354 0.15527 1.17441 0.81391 0.78671 0.21069 0.87001 0.88977 0.77785 0.16080 0.07293 0.16624 1.17434 0.81412 0.76745 0.41681 0.99654 0.84407 0.77935 0.09358 -0.00443 0.20338 1.17430 0.81387 0.75695 0.41746 0.91042 0.93093 0.79432 -0.04378 -0.16973 0.22142 1.17424 0.81416 0.74195 0.53426 0.90899 0.95159 0.81436 -0.05068 0.15729 0.25241 1.17440 0.81394 0.76026 0.53455 0.93896 0.96395 0.71620 0.13075 0.02478 0.22931 1.17454 0.81390 0.79323 0.47798 0.94377 0.89654 0.69156 0.14889 0.10209 0.17268 0.51147 0.20879 0.51234 0.25636 0.51641 0.27603 0.51247 0.24225 0.51248 0.24173 0.51249 0.25664 0.51646 0.27535 0.51920 0.22104 0.51727 0.24570 0.51892 0.23397 0.51979 0.31973 4.8682 -5.6598 -0.0028 7.4654 -67.7035 -73.7204 -70.9664 12.2557 -0.0252 -0.0033 3.0933 -2.9236 -0.1696 12.2557 -0.0252 -0.0033 8.5744 -29.5614 -0.0986 9.4321 -28.1469 -0.1258 -9.3786 7.6714 -0.0202 -0.0394 -1915.4900 -668.3288 -235.3962 97.6619 -0.3227 11.5738 -0.0376 -0.1245 -0.0452 -438.1725 -356.8632 -164.8519 -0.1076 -0.0346 -8.5093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:5,6,10,11,8,12,4,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:23O1O1NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s1s3;s3;s7;s8;s9s10;s2s9;s4;s5;s5;s5;s6;s6;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959985 0.000000 2.357352 4.493181 0.000000 2.772994 5.508003 1.506469 0.000000 3.842235 6.482283 2.509513 1.542948 0.000000 3.835095 6.476116 2.509083 1.542998 2.575606 0.000000 1.263024 3.049091 1.469531 2.535139 3.591592 3.587846 0.000000 3.616173 5.206643 1.369925 2.494675 3.075017 3.077323 2.495334 0.000000 2.448801 2.463681 2.465677 3.843730 4.770836 4.767144 1.471276 2.818852 0.000000 4.171377 4.913608 2.418874 3.793928 4.369177 4.370129 2.911656 1.393540 2.469200 0.000000 3.689260 3.658938 2.791816 4.298284 5.055739 5.054052 2.500810 2.412188 1.403278 1.419950 0.000000 3.029889 1.256743 3.861204 5.115239 6.056073 6.050891 2.584921 4.298511 1.482286 3.791343 2.460315 0.000000 2.145262 5.083313 2.065457 1.104142 2.171582 2.171478 2.439289 3.334313 3.900544 4.484241 4.681376 4.943455 0.000000 4.454969 7.258612 3.459162 2.176434 1.104366 2.826937 4.444785 4.108879 5.732645 5.439536 6.112837 6.956901 2.506755 0.000000 4.656007 7.105271 2.846289 2.211951 1.106318 2.852448 4.150150 2.894589 5.122013 4.154012 5.103849 6.509423 3.109244 1.783141 0.000000 3.699834 6.122301 2.737329 2.194716 1.103627 3.531730 3.501885 3.353353 4.581392 4.447445 4.945826 5.745895 2.511106 1.787174 1.793380 0.000000 3.686983 6.111261 2.737075 2.194683 3.531665 1.103617 3.495531 3.357768 4.575294 4.449943 4.943632 5.736911 2.510409 3.831581 3.866025 4.369810 0.000000 4.449562 7.253826 3.459040 2.176681 2.826573 1.104374 4.442275 4.110435 5.729977 5.440187 6.111591 6.952939 2.507417 2.628863 3.198614 3.831748 1.787193 0.000000 4.649067 7.098238 2.844859 2.211708 2.852773 1.106315 4.145701 2.895904 5.117123 4.153678 5.100685 6.503101 3.108973 3.200207 2.684204 3.865901 1.793380 1.783273 0.000000 4.457145 6.282316 2.100085 2.635667 2.884970 2.890501 3.457686 1.094163 3.912257 2.174027 3.421282 5.392524 3.673450 3.823234 2.356597 3.391669 3.400544 3.826926 2.362665 0.000000 5.261713 5.848207 3.398155 4.651215 5.062440 5.064576 4.002767 2.156565 3.463203 1.091278 2.202350 4.662582 5.448085 6.119751 4.633846 5.180940 5.185512 6.121236 4.634947 2.507699 0.000000 4.590985 3.875927 3.890321 5.396788 6.116140 6.114202 3.485986 3.410446 2.153622 2.183661 1.098514 2.620554 5.757106 7.185380 6.112899 5.950657 5.948050 7.183868 6.109413 4.339075 2.542898 0.000000 4.127063 2.066412 4.631150 6.000405 6.883059 6.878581 3.527487 4.784930 2.168216 3.964461 2.544532 1.125322 5.949398 7.846033 7.211225 6.562519 6.554982 7.842569 7.205377 5.860293 4.632891 2.208898 0.000000 1.6028856 0.6535510 0.5180716 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4236 LenP2D= 14911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.21D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.701435632054 -553.689212375877 0.012223256177 -553.664249085535 0.024963290343 -552.238188302011 1.426060783523 -552.238416437073 -0.000228135062 -552.063820897746 0.174595539327 -552.876257768748 -0.812436871002 -550.039278127415 2.836979641332 -553.880987100556 -3.841708973141 -553.976018655234 -0.095031554678 -553.990751375164 -0.014732719929 -554.019323308791 -0.028571933627 -554.020509973074 -0.001186664283 -554.020706780920 -0.000196807846 -554.020722264849 -0.000015483929 -554.020724583448 -0.000002318599 -554.020724990015 -0.000000406568 -554.020725027086 -0.000000037071 -554.020725035401 -0.000000008315 -554.020725035812 -0.000000000412 -554.020725035885 -0.000000000073 -554.020725035880 0.000000000005 -554.020725036 22 5.522339670277e+02 -2.682258812568e+03 8.812467126199e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 2818572288 MDV= 2766944432 LenX= 2766944432 LenY= 2766923827 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91528136e+00 -2.22675128e+00 -1.09707029e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.015372324 0.052372685 -0.000015466 -0.026443813 0.048066792 0.000004985 0.003862328 -0.014677902 -0.001279282 0.021242608 0.002794054 0.000859650 0.002317333 0.003974257 -0.008816089 0.003999911 0.005132307 0.009425905 -0.045355415 -0.030612756 -0.000037948 0.025692046 0.023071988 -0.000123793 0.008087221 0.022072188 0.000005746 -0.043040192 -0.028626731 0.000022894 0.021457398 -0.049703842 0.000042919 0.018905937 -0.012715929 0.000024988 -0.010097897 0.001861001 -0.000023485 0.004402097 0.003731585 0.000103455 0.002199260 -0.006782654 0.001125569 -0.002835278 0.001253839 -0.005033433 -0.002997330 0.001225176 0.004786335 0.004568486 0.003658355 0.000137988 0.002076532 -0.006817138 -0.001175707 0.007728102 0.002068913 -0.000024646 0.003723055 -0.005514486 0.000012720 -0.009600138 -0.002552940 -0.000009140 -0.005264578 -0.013278762 -0.000014164 0.052372685 0.016386908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.040741344326 -554.041014250333 -0.000272906007 -554.040899280235 0.000114970098 -554.041031365343 -0.000132085109 -554.041037204276 -0.000005838933 -554.041143035310 -0.000105831034 -554.041142678584 0.000000356726 -554.041143266955 -0.000000588371 -554.041143323612 -0.000000056657 -554.041143350009 -0.000000026397 -554.041143353415 -0.000000003406 -554.041143353524 -0.000000000110 -554.041143353546 -0.000000000022 -554.041143353558 -0.000000000012 -554.041143354 14 5.513639304687e+02 -2.655914360125e+03 8.685617364241e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 2818572288 MDV= 2766944432 LenX= 2766944432 LenY= 2766923827 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= 10153 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 O O O O O O O O O O O O O O O O O O O O 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 -18.750413 -18.740829 -14.076152 -10.013953 -9.980204 -9.978183 -9.959256 -9.947548 -9.933541 -9.932084 -9.908092 -9.908013 -0.961574 -0.940061 -0.896439 -0.779940 -0.726436 -0.706583 -0.642309 -0.626229 -0.603319 -0.559829 -0.523950 -0.484249 -0.476493 -0.438949 -0.424951 -0.423484 -0.407073 -0.391674 -0.376060 -0.375696 -0.363139 -0.360148 -0.344469 -0.339843 -0.339071 -0.324085 -0.315995 -0.314104 -0.275361 -0.220059 -0.208296 -0.187758 -0.110621 -0.058285 -0.023635 0.061761 0.072663 0.077121 0.085924 0.091830 0.100384 0.106163 0.115223 0.127011 0.138632 0.147361 0.158477 0.159192 0.169822 0.171519 0.189989 0.196280 0.204265 0.224648 0.228332 0.237909 0.239997 0.258433 0.269401 0.278837 0.288434 0.296000 0.305820 0.315490 0.320008 0.333729 0.342212 0.356398 0.363800 0.366466 0.380459 0.381787 0.410616 0.430442 0.434173 0.439485 0.446732 0.461462 0.503252 0.509560 0.529906 0.541017 0.560946 0.568174 0.604396 0.613023 0.633438 0.692450 0.738214 0.752180 0.775937 0.790012 0.821438 0.828124 0.838133 0.873020 0.930429 0.940083 0.942260 0.964140 0.991577 1.001325 1.011745 1.039878 1.073031 1.081810 1.086762 1.098172 1.143456 1.179734 1.203102 1.208675 1.228568 1.313749 1.385602 1.453102 1.686225 1.715590 22.278037 22.458241 22.501482 22.531656 22.589830 22.602362 22.622175 22.637092 22.717594 31.469693 41.542274 41.566020 29.117179 29.117009 22.045356 15.956465 15.955471 15.955902 15.959649 15.954804 15.953338 15.954627 15.956543 15.956756 2.349804 2.677764 2.157345 1.540039 1.578992 1.725625 1.354096 1.612580 1.524305 1.601099 1.560626 1.220766 1.437811 1.314754 1.259590 1.163040 1.252018 1.531404 1.125925 1.519717 1.054060 1.835973 2.040752 1.767676 1.379487 1.413854 1.420004 1.303376 1.550773 2.328374 1.827362 2.369871 1.726269 2.012801 1.778687 1.223029 1.470354 1.965807 1.879378 1.032618 1.306449 1.237734 1.321182 1.185575 1.130563 1.128132 1.498987 0.984437 1.430605 1.081972 1.740287 1.297690 1.385198 1.365944 1.596977 1.480834 1.309829 1.434591 1.677336 1.854422 1.460052 1.856349 1.328632 1.550352 1.071889 2.117335 1.469640 2.336901 2.438486 1.731169 1.923169 1.443068 2.471267 2.131788 2.294497 2.616468 1.470204 2.219166 2.442068 2.053408 2.531389 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 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 1.13253 0.85914 0.97577 0.86285 1.30906 1.03047 1.03383 0.43535 0.20874 0.37924 1.13258 0.85909 0.98383 0.85818 1.32693 1.09543 0.92798 0.42005 0.22212 0.34222 1.15934 0.83088 0.83578 0.73141 0.98184 0.98086 1.08108 0.12090 0.04578 0.41192 1.17437 0.81414 0.73468 0.55984 0.79016 0.91043 0.88339 0.00544 0.16725 0.02090 1.17424 0.81434 0.72626 0.69190 0.90857 0.92096 0.88122 0.20524 0.19720 0.15538 1.17424 0.81434 0.72628 0.69177 0.90914 0.92103 0.88054 0.20610 0.19727 0.15434 1.17453 0.81388 0.78686 0.26047 0.84950 0.87267 0.76624 0.13602 0.05749 0.17361 1.17441 0.81418 0.77089 0.45211 0.98327 0.84653 0.75391 0.10087 0.00557 0.20266 1.17433 0.81396 0.75285 0.43849 0.89952 0.90672 0.80815 -0.05352 -0.17548 0.24365 1.17428 0.81421 0.74295 0.54016 0.89536 0.94155 0.81403 -0.06016 0.15224 0.26057 1.17446 0.81399 0.76254 0.54230 0.94367 0.93719 0.70566 0.10397 0.03309 0.23072 1.17461 0.81395 0.79017 0.48581 0.92618 0.88856 0.67954 0.14924 0.09548 0.18181 0.50631 0.21565 0.50835 0.26261 0.51143 0.28551 0.50889 0.24681 0.50889 0.24664 0.50835 0.26277 0.51142 0.28541 0.51479 0.23386 0.51250 0.24772 0.51219 0.25017 0.51221 0.34891 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 O O N C C C C C C C C C H H H H H H H H H H H -0.226974 -0.168417 -0.179792 -0.060600 -0.675303 -0.675051 0.108737 -0.104380 0.191328 -0.275194 -0.247586 -0.185358 0.278037 0.229040 0.203057 0.244300 0.244462 0.228884 0.203177 0.251354 0.239774 0.237633 0.138873 0.00000 2.09014803e+00 -2.32738645e+00 1.26971081e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3126 -5.9156 0.0032 7.9510 -69.4263 -73.8732 -71.3486 12.4818 0.0056 0.0133 2.1230 -2.3238 0.2008 12.4818 0.0056 0.0133 21.8607 -31.5478 -0.0317 10.3413 -30.2880 0.0375 -7.8261 8.4984 -0.0105 -0.0513 -2018.1692 -702.2396 -242.6604 110.7339 -1.4105 8.6101 -0.4067 -1.4079 -0.4721 -456.2661 -369.1433 -172.8443 0.0396 -0.4218 -8.9188 0 -554.0411434 5.519E-9 1.471E-4 1.5784231,-1.7277205,0.1492974,9.279881,0.004156,0.0098731 C01 [X(C9H11N1O2)] 2.090148 -2.3273865 0.0012697 @ 0.000088386 -0.000255187 -0.000147785 -0.000082013 0.000210015 0.000033628 0.000530592 -0.000198486 -0.000092567 -0.000097573 -0.000141081 0.000003441 0.000035716 0.000040320 -0.000018577 0.000033591 0.000046133 0.000014026 -0.000668683 0.000480441 0.000370793 -0.000032587 0.000143369 -0.000015946 0.000174690 -0.000121904 -0.000081542 -0.000124738 -0.000052599 0.000001336 0.000087905 -0.000010815 -0.000008039 0.000111806 0.000000212 -0.000112412 -0.000038281 0.000046260 0.000009643 0.000005354 0.000026536 0.000014544 0.000010504 -0.000063599 0.000011555 -0.000032161 0.000006610 -0.000032066 -0.000034090 0.000007215 0.000028432 0.000004223 0.000026848 -0.000017689 0.000009882 -0.000064625 -0.000014214 0.000073546 0.000028722 0.000005171 -0.000010857 -0.000021405 -0.000003062 -0.000031539 -0.000034360 0.000008295 -0.000013673 -0.000098620 0.000043033 154.10179999999997 AuxInfo=1/0/N:5,6,10,11,8,12,4,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:23O1O1NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s1s3;s3;s7;s8;s9s10;s2s9;s4;s5;s5;s5;s6;s6;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000144136 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:5,6,10,11,8,12,4,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:23O1O1NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s1s3;s3;s7;s8;s9s10;s2s9;s4;s5;s5;s5;s6;s6;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29104.inp" -scrdir="/scratch/" chk=000144136-Freq.chk nprocshared=8 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 000144136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000659 0.000146 0.007830 0.003582 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.706431e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 681.9475858994 142 332 142 44 44 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 23 23 23 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 0 154.10179999999997 AuxInfo=1/0/N:5,6,10,11,8,12,4,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:23O1O1NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s1s3;s3;s7;s8;s9s10;s2s9;s4;s5;s5;s5;s6;s6;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959985 0.000000 2.357352 4.493182 0.000000 2.772993 5.508002 1.506468 0.000000 3.842236 6.482284 2.509513 1.542950 0.000000 3.835094 6.476115 2.509083 1.542997 2.575606 0.000000 1.263023 3.049091 1.469531 2.535139 3.591592 3.587845 0.000000 3.616173 5.206643 1.369925 2.494675 3.075017 3.077323 2.495334 0.000000 2.448800 2.463681 2.465677 3.843729 4.770836 4.767143 1.471276 2.818852 0.000000 4.171376 4.913608 2.418873 3.793928 4.369177 4.370129 2.911655 1.393540 2.469199 0.000000 3.689260 3.658938 2.791816 4.298284 5.055739 5.054052 2.500810 2.412188 1.403277 1.419949 0.000000 3.029889 1.256744 3.861204 5.115239 6.056073 6.050890 2.584921 4.298511 1.482286 3.791343 2.460315 0.000000 2.145262 5.083313 2.065458 1.104141 2.171583 2.171477 2.439289 3.334313 3.900544 4.484241 4.681376 4.943455 0.000000 4.454969 7.258612 3.459161 2.176434 1.104366 2.826937 4.444785 4.108879 5.732644 5.439536 6.112837 6.956901 2.506755 0.000000 4.656007 7.105271 2.846288 2.211951 1.106318 2.852448 4.150149 2.894589 5.122013 4.154012 5.103849 6.509423 3.109244 1.783141 0.000000 3.699834 6.122301 2.737329 2.194716 1.103626 3.531730 3.501885 3.353353 4.581392 4.447445 4.945826 5.745895 2.511107 1.787174 1.793380 0.000000 3.686983 6.111260 2.737075 2.194683 3.531666 1.103617 3.495530 3.357767 4.575293 4.449943 4.943632 5.736911 2.510408 3.831580 3.866024 4.369809 0.000000 4.449561 7.253826 3.459039 2.176681 2.826573 1.104374 4.442275 4.110436 5.729977 5.440187 6.111591 6.952939 2.507417 2.628862 3.198613 3.831747 1.787193 0.000000 4.649067 7.098237 2.844858 2.211708 2.852773 1.106315 4.145700 2.895904 5.117122 4.153679 5.100685 6.503100 3.108973 3.200206 2.684204 3.865901 1.793380 1.783273 0.000000 4.457145 6.282316 2.100084 2.635668 2.884970 2.890502 3.457686 1.094164 3.912256 2.174027 3.421283 5.392525 3.673450 3.823234 2.356597 3.391669 3.400544 3.826926 2.362666 0.000000 5.261713 5.848207 3.398154 4.651214 5.062439 5.064576 4.002767 2.156564 3.463202 1.091278 2.202351 4.662582 5.448084 6.119750 4.633845 5.180939 5.185511 6.121236 4.634947 2.507698 0.000000 4.590984 3.875927 3.890321 5.396787 6.116139 6.114201 3.485986 3.410446 2.153622 2.183661 1.098514 2.620553 5.757106 7.185380 6.112899 5.950657 5.948049 7.183868 6.109412 4.339075 2.542898 0.000000 4.127064 2.066412 4.631151 6.000405 6.883060 6.878581 3.527488 4.784930 2.168217 3.964461 2.544533 1.125322 5.949399 7.846033 7.211225 6.562520 6.554982 7.842569 7.205377 5.860294 4.632891 2.208898 0.000000 C9H11NO2 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 0 154.10179999999997 AuxInfo=1/0/N:5,6,10,11,8,12,4,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:23O1O1NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s1s3;s3;s7;s8;s9s10;s2s9;s4;s5;s5;s5;s6;s6;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6028857 0.6535510 0.5180717 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= 4465 NPrTT= 22863 LenC2= 4236 LenP2D= 14911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.21D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.731437083345 -553.682261850886 0.049175232459 -553.686706181558 -0.004444330672 -552.000276925392 1.686429256166 -553.953328920581 -1.953051995189 -553.894718049183 0.058610871398 -554.000712869056 -0.105994819872 -554.038323451578 -0.037610582522 -554.040284190914 -0.001960739337 -554.040950521423 -0.000666330508 -554.041005767588 -0.000055246165 -554.041017498660 -0.000011731072 -554.041137950654 -0.000120451994 -554.041137653483 0.000000297170 -554.041138167612 -0.000000514128 -554.041138216921 -0.000000049309 -554.041138243392 -0.000000026472 -554.041138246152 -0.000000002760 -554.041138246301 -0.000000000149 -554.041138246379 -0.000000000078 -554.041138246374 0.000000000005 -554.041138246 21 5.513639392937e+02 -2.655914412914e+03 8.685617494742e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090125. IVT= 81312 IEndB= 81312 NGot= 2818572288 MDV= 2766944196 LenX= 2766944196 LenY= 2766923591 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015680. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 4.14D+02 1.73D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 1.19D+02 2.23D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 4.99D-01 8.94D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 1.56D-04 1.14D-03. 45 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 2.58D-08 1.91D-05. 5 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 1.86D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 3.99D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 328 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.734 -5.480 124.970 0.006 0.040 63.298 283.624 -42.510 306.494 -0.014 0.175 91.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT600.500S 2017-07-19T05:08:35.000+02:00 -18.75041 -18.74083 -14.07616 -10.01395 -9.98021 -9.97818 -9.95925 -9.94755 -9.93354 -9.93209 -9.90809 -9.90801 -0.96158 -0.94006 -0.89644 -0.77994 -0.72644 -0.70658 -0.64231 -0.62623 -0.60332 -0.55983 -0.52395 -0.48425 -0.47649 -0.43895 -0.42495 -0.42348 -0.40707 -0.39167 -0.37606 -0.37570 -0.36314 -0.36015 -0.34447 -0.33984 -0.33907 -0.32408 -0.31600 -0.31410 -0.27536 -0.22006 -0.20830 -0.18776 -0.11062 -0.05829 -0.02364 0.06176 0.07266 0.07712 0.08593 0.09183 0.10038 0.10616 0.11522 0.12701 0.13863 0.14736 0.15848 0.15920 0.16982 0.17152 0.18999 0.19628 0.20427 0.22465 0.22833 0.23791 0.24000 0.25843 0.26940 0.27884 0.28843 0.29600 0.30582 0.31549 0.32001 0.33373 0.34221 0.35640 0.36380 0.36647 0.38046 0.38179 0.41062 0.43044 0.43417 0.43949 0.44673 0.46146 0.50325 0.50956 0.52991 0.54102 0.56094 0.56817 0.60440 0.61302 0.63343 0.69245 0.73821 0.75217 0.77593 0.79001 0.82144 0.82812 0.83813 0.87302 0.93043 0.94009 0.94226 0.96414 0.99158 1.00132 1.01174 1.03987 1.07303 1.08181 1.08677 1.09817 1.14346 1.17973 1.20310 1.20868 1.22857 1.31374 1.38560 1.45310 1.68623 1.71559 22.27804 22.45824 22.50148 22.53166 22.58983 22.60236 22.62217 22.63709 22.71759 31.46969 41.54227 41.56602 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 O O N C C C C C C C C C H H H H H H H H H H H -0.226971 -0.168426 -0.179856 -0.060600 -0.675252 -0.675006 0.108712 -0.104352 0.191332 -0.275185 -0.247569 -0.185341 0.278039 0.229030 0.203042 0.244287 0.244451 0.228875 0.203163 0.251348 0.239775 0.237630 0.138874 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.226971 -0.168426 -0.179856 0.217439 0.001106 0.001483 0.108712 0.146996 0.191332 -0.035410 -0.009939 -0.046467 0.00000 -2.03822833e+00 2.37297335e+00 1.91645876e-03 1.51733526e+02 -5.47972902e+00 1.24969591e+02 5.83710508e-03 4.04918182e-02 6.32981386e+01 -13.5313 -6.9373 -4.5594 0.0006 0.0008 0.0010 24.1201 52.6617 104.4993 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3349 52.6392 104.4987 160.9683 173.5844 217.3400 231.9021 253.5537 278.8794 279.3005 363.5580 412.2112 434.6156 506.1709 515.3444 528.5805 541.7815 635.6046 665.9901 753.4015 781.1229 806.4564 878.8111 926.9191 930.2255 931.0951 945.6274 952.3263 984.8392 1042.0459 1080.5747 1115.5962 1149.1987 1175.5443 1181.1496 1224.5562 1266.8588 1337.5723 1353.8448 1386.2778 1390.6594 1403.5672 1420.5324 1456.0796 1464.7548 1470.7476 1481.1302 1483.9380 1545.7985 1570.6197 1602.8702 1661.2932 2809.1684 2982.1755 2984.0239 3039.3744 3073.9867 3085.1939 3095.3206 3098.8405 3112.3490 3156.2878 3194.7931 2.8580 9.9313 3.4787 5.6156 3.1284 1.0862 1.3882 2.2791 2.7127 2.9716 3.6335 5.5139 3.7677 6.2402 4.2318 3.7579 2.7803 6.9626 3.5003 3.5086 1.5482 5.1921 3.9584 1.2807 3.4887 1.3829 1.4637 1.3110 1.6749 3.2421 2.1543 1.6257 2.5891 1.4957 2.0832 2.5033 1.7267 2.5061 1.3165 1.2023 1.3823 1.2147 1.3125 2.1902 1.0477 1.0484 1.0724 1.0645 6.5786 6.7441 7.1760 8.0613 1.0819 1.0369 1.0384 1.0848 1.0986 1.0966 1.1005 1.1002 1.0906 1.0896 1.0981 0.0009 0.0162 0.0224 0.0857 0.0555 0.0302 0.0440 0.0863 0.1243 0.1366 0.2830 0.5520 0.4193 0.9420 0.6622 0.6186 0.4808 1.6573 0.9147 1.1734 0.5566 1.9895 1.8012 0.6483 1.7787 0.7063 0.7712 0.7005 0.9572 2.0742 1.4821 1.1921 2.0146 1.2178 1.7124 2.2117 1.6328 2.6417 1.4217 1.3614 1.5750 1.4099 1.5604 2.7360 1.3244 1.3362 1.3861 1.3811 9.2617 9.8021 10.8625 13.1084 5.0304 5.4330 5.4477 5.9044 6.1162 6.1497 6.2121 6.2249 6.2243 6.3953 6.6036 1.3192 0.9897 5.7535 5.8916 2.3317 0.4893 0.0656 0.3239 5.5970 1.7342 0.8696 2.6207 4.3937 2.8555 3.4272 9.3194 4.6602 17.9619 14.1986 47.8576 27.2271 6.2926 7.2465 0.7213 22.2821 1.5834 0.1111 0.0308 4.0703 0.4449 26.7767 35.6905 11.5413 1.7035 54.3024 55.4878 52.0070 1.1436 1.3538 21.4691 33.1539 12.4542 34.4117 31.2859 0.4864 5.5079 13.0837 25.0607 300.1362 32.4561 91.3883 326.3953 156.9265 16.9620 28.3416 13.6456 2.9273 50.4681 13.4419 34.3469 13.1549 3.4287 7.6387 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 -0.08 -0.15 0.18 0.05 0.15 -0.18 0.05 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.26 -0.13 0.15 0.04 -0.21 0.17 0.26 -0.25 0.35 -0.05 0.25 -0.35 -0.05 0.13 -0.15 0.04 0.21 -0.17 0.26 0.00 0.00 -0.13 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.56 0.00 0.00 -0.40 0.00 0.00 0.02 0.00 0.00 -0.11 0.07 0.10 -0.14 -0.07 -0.10 -0.14 0.00 0.00 0.25 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 -0.15 0.09 0.07 -0.25 0.04 0.09 -0.07 0.13 0.20 -0.12 -0.13 -0.20 -0.12 -0.09 -0.07 -0.25 -0.04 -0.09 -0.07 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 0.20 0.00 0.00 0.12 0.00 0.00 0.00 0.09 0.11 -0.04 -0.10 -0.11 -0.04 0.00 0.00 0.02 0.00 0.00 0.16 0.00 0.00 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