Gaussian 09 GINC-KIMIK2032 CBGUSER 000146739 EM64L-G09RevD.01 20-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 194.12589999999994 0 1 AuxInfo=1/0/N:13,15,7,9,10,11,12,6,8,14,3,5,4,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28O1O1NNN2C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s3;s6;s6;s8s9;s8s10;s7;s1s3s4;s4;s7;s7;s9;s10;s11;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9862.inp" -scrdir="/scratch/" chk=000146739.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146739 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 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13 15 15 15 14 5 8 14 25 5 14 15 7 9 10 13 16 17 11 12 11 18 12 19 20 21 22 23 24 26 27 28 1.2333 1.2356 1.3951 1.4131 1.0154 1.4922 1.412 1.4585 1.4914 1.3947 1.3949 1.5266 1.0972 1.0972 1.3949 1.3949 1.3949 1.0868 1.3948 1.087 1.0871 1.0801 1.0952 1.0947 1.0953 1.0942 1.0942 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 8 8 14 5 5 14 2 7 7 9 6 6 6 13 13 16 3 3 11 6 6 11 6 6 12 8 8 9 8 8 10 7 7 7 22 22 23 1 1 3 4 4 4 26 26 27 3 3 3 4 4 4 5 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 13 13 13 14 14 14 15 15 15 15 15 15 14 25 25 14 15 15 4 9 10 10 13 16 17 16 17 17 11 12 12 11 18 18 12 19 19 9 20 20 10 21 21 22 23 24 23 24 24 3 4 4 26 27 28 27 28 28 128.5261 114.1368 117.3371 120.8927 118.2192 120.8881 113.6401 119.9985 119.9927 120.0088 112.3561 109.9518 109.9562 109.3689 109.3626 105.6209 119.9922 120.0179 119.9899 119.9927 120.7156 119.2917 119.9982 120.6261 119.3756 120.008 120.8053 119.1867 120.0024 124.8275 115.1701 111.1966 110.1813 111.198 108.1214 107.9137 108.1108 123.5279 121.2271 115.245 109.0601 109.0598 111.5284 109.9945 108.5981 108.5891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 25 25 8 8 25 25 14 15 5 5 15 15 5 5 5 14 14 14 9 9 9 10 10 10 7 7 10 10 7 7 9 9 6 6 6 16 16 16 17 17 17 3 3 12 12 3 3 11 11 6 6 18 18 6 6 19 19 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 14 14 14 14 5 5 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 11 12 11 12 1 4 1 4 2 2 1 3 1 3 26 27 28 26 27 28 13 16 17 13 16 17 11 18 11 18 12 19 12 19 22 23 24 22 23 24 22 23 24 9 20 9 20 10 21 10 21 8 20 8 20 8 21 8 21 179.998 -0.0164 0.0073 179.993 0.037 179.9994 -179.9726 -0.0102 179.9993 0.0014 179.9984 0.0351 -0.0038 -179.9671 60.0646 -60.0755 -179.9998 -119.9333 119.9266 0.0023 -90.0282 32.0313 147.9171 89.9983 -147.9421 -32.0563 -179.968 0.1303 0.0055 -179.8962 179.9729 -0.1319 -0.0005 179.8946 -60.1392 179.9954 60.1425 177.4708 57.6055 -62.2475 62.2518 -57.6136 -177.4665 -179.9959 -0.0369 0.0184 179.9775 -179.9991 0.0442 -0.0135 -179.9701 -0.0144 -179.9741 179.8887 -0.071 0.0045 179.9652 -179.8919 0.0687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 5951 LenP2D= 19813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.96D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00414 0.00796 0.00917 0.01001 0.01520 0.01530 0.01632 0.01639 0.01756 0.02033 0.02147 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.04177 0.04217 0.04881 0.05529 0.05562 0.05590 0.07571 0.07798 0.09356 0.12853 0.14049 0.14306 0.15869 0.16000 0.16000 0.16000 0.16000 0.16002 0.16095 0.16123 0.16192 0.17245 0.21758 0.21884 0.22346 0.22646 0.23506 0.24393 0.24981 0.25013 0.25712 0.28090 0.29790 0.32799 0.33667 0.33987 0.34058 0.34210 0.34233 0.34266 0.34303 0.34331 0.34502 0.35066 0.35159 0.35178 0.36060 0.36737 0.37968 0.42188 0.42776 0.43935 0.45105 0.45766 0.46454 0.46489 0.47682 0.51664 0.52771 0.76682 0.82648 RFO step: Lambda=-2.76212519D-07. 1 2 0.00100499 0.00000047 0.00000034 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.38084 2.41813 2.69185 2.59794 1.94417 2.63138 2.76785 2.78095 2.87541 2.68147 2.67943 2.93492 2.09186 2.09153 2.68333 2.68128 2.66064 2.07252 2.66556 2.07313 2.07400 2.06305 2.08816 2.08914 2.08854 2.08539 2.08539 2.07627 2.22916 2.05443 1.99959 2.04588 2.12952 2.10779 1.99791 2.11287 2.11588 2.05387 1.96147 1.91832 1.91670 1.90085 1.90111 1.86265 2.04264 2.15380 2.08674 2.11574 2.08640 2.08103 2.13164 2.07997 2.07157 2.09766 2.09234 2.09317 2.08071 2.09096 2.11150 1.93534 1.93515 1.93608 1.88857 1.87875 1.88797 2.23525 2.08579 1.96214 1.91817 1.91808 1.87532 1.88757 1.93254 1.93242 3.14147 -0.00472 -0.00032 3.13668 -0.00104 3.14120 3.14075 -0.00020 -3.14063 -0.00002 -3.14157 -0.00056 0.00100 -3.14118 1.03798 -1.03732 -3.14116 -2.10464 2.10325 -0.00059 -1.54345 0.57650 2.62059 1.56124 -2.60200 -0.55790 3.10336 -0.04273 -0.00260 3.13449 -3.10322 0.04279 0.00268 -3.13450 -1.04052 -3.13892 1.04614 3.11277 1.01438 -1.08375 1.08751 -1.01089 -3.10902 3.13915 0.00255 0.00196 -3.13464 -3.13878 -0.00214 -0.00189 3.13475 0.00033 3.13693 -3.13677 -0.00017 -0.00046 -3.13704 3.13674 0.00016 0.00006 -0.00014 0.00009 0.00000 -0.00001 -0.00001 0.00016 -0.00004 0.00005 0.00003 0.00001 0.00000 0.00001 0.00000 0.00007 0.00005 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00004 -0.00006 0.00003 -0.00008 0.00005 -0.00005 0.00002 0.00003 -0.00006 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00006 0.00012 -0.00006 0.00003 -0.00001 -0.00002 0.00005 -0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00006 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00010 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00025 -0.00005 0.00009 -0.00007 -0.00001 -0.00001 -0.00016 -0.00008 0.00002 0.00004 -0.00003 0.00003 -0.00002 -0.00002 0.00007 0.00004 -0.00004 0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00004 0.00000 -0.00004 -0.00009 0.00000 0.00009 0.00009 0.00003 0.00001 -0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00006 -0.00013 0.00014 -0.00001 0.00001 -0.00005 0.00004 0.00008 -0.00006 -0.00002 0.00000 -0.00006 0.00005 -0.00004 -0.00025 0.00029 -0.00003 0.00000 -0.00003 0.00003 0.00001 0.00003 -0.00010 -0.00010 0.00020 0.00001 0.00001 0.00001 -0.00008 0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00003 0.00023 -0.00030 0.00028 -0.00025 0.00007 0.00005 -0.00025 0.00023 -0.00023 0.00025 -0.00003 0.00006 0.00001 -0.00006 0.00003 -0.00001 -0.00026 -0.00029 -0.00021 -0.00033 -0.00036 -0.00029 -0.00008 -0.00010 -0.00001 -0.00003 0.00008 0.00010 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00003 -0.00005 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00023 -0.00011 0.00005 0.00005 0.00002 0.00003 0.00050 -0.00001 0.00012 0.00004 0.00007 -0.00005 0.00006 0.00004 0.00009 0.00007 0.00003 0.00006 0.00005 0.00004 0.00004 0.00003 0.00005 0.00007 0.00005 0.00002 0.00002 0.00011 -0.00003 0.00027 -0.00024 0.00017 -0.00028 0.00011 -0.00035 0.00007 0.00013 -0.00020 0.00012 -0.00013 -0.00011 0.00002 0.00004 0.00007 -0.00009 0.00028 -0.00019 0.00010 0.00004 -0.00014 0.00012 -0.00003 -0.00010 0.00010 0.00000 -0.00010 0.00006 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00018 -0.00031 0.00014 0.00004 0.00004 -0.00009 -0.00003 0.00002 0.00003 0.00009 0.00006 0.00000 -0.00003 0.00015 -0.00011 0.00023 -0.00003 -0.00041 -0.00037 -0.00003 0.00020 -0.00006 0.00017 -0.00002 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00168 0.00169 0.00163 0.00172 0.00173 0.00167 0.00011 0.00012 0.00007 0.00008 -0.00010 -0.00014 -0.00006 -0.00010 -0.00008 -0.00010 -0.00010 -0.00001 -0.00003 -0.00002 -0.00012 -0.00014 -0.00013 -0.00010 -0.00008 -0.00007 -0.00005 0.00010 0.00009 0.00007 0.00006 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00003 -0.00016 0.00014 -0.00001 0.00000 0.00003 0.00034 -0.00009 0.00014 0.00007 0.00004 -0.00002 0.00004 0.00002 0.00016 0.00011 -0.00001 0.00007 0.00001 0.00006 0.00003 0.00003 0.00004 0.00006 0.00004 0.00003 0.00003 0.00009 0.00000 0.00027 -0.00028 0.00008 -0.00029 0.00021 -0.00026 0.00010 0.00013 -0.00024 0.00009 -0.00012 -0.00011 0.00000 0.00002 0.00012 -0.00021 0.00041 -0.00020 0.00011 -0.00001 -0.00010 0.00020 -0.00008 -0.00012 0.00011 -0.00006 -0.00005 0.00002 -0.00029 0.00027 -0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00008 -0.00041 0.00034 0.00005 0.00005 -0.00008 -0.00011 0.00004 0.00005 0.00012 0.00008 -0.00002 -0.00006 0.00037 -0.00041 0.00051 -0.00027 -0.00034 -0.00033 -0.00028 0.00043 -0.00029 0.00042 -0.00005 0.00003 -0.00002 -0.00004 0.00004 -0.00001 0.00143 0.00140 0.00142 0.00139 0.00136 0.00138 0.00002 0.00002 0.00005 0.00005 -0.00002 -0.00004 -0.00005 -0.00007 -0.00007 -0.00010 -0.00012 0.00003 -0.00001 -0.00002 -0.00013 -0.00017 -0.00018 -0.00008 -0.00006 -0.00004 -0.00003 0.00008 0.00008 0.00005 0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 2.38087 2.41797 2.69200 2.59793 1.94417 2.63141 2.76819 2.78086 2.87555 2.68154 2.67947 2.93490 2.09190 2.09155 2.68349 2.68139 2.66063 2.07259 2.66557 2.07319 2.07403 2.06308 2.08820 2.08920 2.08858 2.08542 2.08542 2.07636 2.22916 2.05471 1.99932 2.04596 2.12923 2.10799 1.99765 2.11297 2.11601 2.05364 1.96156 1.91819 1.91659 1.90085 1.90113 1.86277 2.04243 2.15421 2.08653 2.11585 2.08639 2.08093 2.13184 2.07989 2.07145 2.09777 2.09228 2.09312 2.08074 2.09067 2.11177 1.93532 1.93517 1.93606 1.88860 1.87873 1.88798 2.23533 2.08538 1.96248 1.91822 1.91813 1.87523 1.88746 1.93259 1.93247 3.14159 -0.00463 -0.00034 3.13663 -0.00066 3.14079 3.14126 -0.00047 -3.14096 -0.00035 3.14134 -0.00013 0.00071 -3.14076 1.03793 -1.03729 -3.14118 -2.10468 2.10329 -0.00060 -1.54202 0.57790 2.62201 1.56263 -2.60063 -0.55652 3.10338 -0.04272 -0.00255 3.13453 -3.10324 0.04275 0.00263 -3.13457 -1.04059 -3.13902 1.04603 3.11280 1.01437 -1.08377 1.08737 -1.01106 -3.10920 3.13907 0.00249 0.00192 -3.13467 -3.13870 -0.00206 -0.00185 3.13480 0.00033 3.13691 -3.13677 -0.00019 -0.00046 -3.13704 3.13676 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000034 0.003487 0.001005 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.029672e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13 15 15 15 14 5 8 14 25 5 14 15 7 9 10 13 16 17 11 12 11 18 12 19 20 21 22 23 24 26 27 28 1.2599 1.2796 1.4245 1.3748 1.0288 1.3925 1.4647 1.4716 1.5216 1.419 1.4179 1.5531 1.107 1.1068 1.42 1.4189 1.4079 1.0967 1.4106 1.0971 1.0975 1.0917 1.105 1.1055 1.1052 1.1035 1.1035 1.0987 -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 = 0.0002|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 8 8 14 5 5 14 2 7 7 9 6 6 6 13 13 16 3 3 11 6 6 11 6 6 12 8 8 9 8 8 10 7 7 7 22 22 23 1 1 3 4 4 4 26 26 27 3 3 3 4 4 4 5 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 13 13 13 14 14 14 15 15 15 15 15 15 14 25 25 14 15 15 4 9 10 10 13 16 17 16 17 17 11 12 12 11 18 18 12 19 19 9 20 20 10 21 21 22 23 24 23 24 24 3 4 4 26 27 28 27 28 28 127.7215 117.7104 114.5681 117.2204 122.0124 120.7672 114.4719 121.0586 121.2309 117.6783 112.3839 109.9114 109.8186 108.9105 108.9257 106.7218 117.0347 123.4036 119.5611 121.2231 119.5422 119.2342 122.1339 119.1736 118.6921 120.1873 119.8824 119.9297 119.216 119.8033 120.9801 110.887 110.876 110.929 108.2071 107.6445 108.1726 128.0706 119.507 112.4224 109.9031 109.8978 107.4477 108.1498 110.7264 110.7195 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 14 14 25 25 8 8 25 25 14 15 5 5 15 15 5 5 5 14 14 14 9 9 9 10 10 10 7 7 10 10 7 7 9 9 6 6 6 16 16 16 17 17 17 3 3 12 12 3 3 11 11 6 6 18 18 6 6 19 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 8 8 8 8 14 14 14 14 5 5 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 11 12 11 12 1 4 1 4 2 2 1 3 1 3 26 27 28 26 27 28 13 16 17 13 16 17 11 18 11 18 12 19 12 19 22 23 24 22 23 24 22 23 24 9 20 9 20 10 21 10 21 8 20 8 20 8 21 8 179.9928 -0.2702 -0.0184 179.7186 -0.0594 179.9777 179.9515 -0.0114 -179.9446 -0.0012 180.0015 -0.0321 0.0574 -179.9762 59.4718 -59.4341 -179.9754 -120.5868 120.5074 -0.034 -88.433 33.0309 150.149 89.4527 -149.0834 -31.9653 177.8096 -2.4485 -0.1489 179.593 -177.8014 2.4517 0.1534 -179.5935 -59.6173 -179.8467 59.9396 178.3488 58.1194 -62.0944 62.3096 -57.9198 -178.1336 179.8599 0.146 0.1123 -179.6016 -179.839 -0.1228 -0.1084 179.6079 0.019 179.7329 -179.7236 -0.0098 -0.0263 -179.7391 179.7218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:13,15,7,9,10,11,12,6,8,14,3,5,4,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28O1O1NNN2C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s3;s6;s6;s8s9;s8s10;s7;s1s3s4;s4;s7;s7;s9;s10;s11;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.593098 0.000000 2.333050 4.009472 0.000000 2.306607 2.287366 2.385867 0.000000 3.659381 1.235648 2.780766 1.492158 0.000000 5.210181 8.155994 4.184886 6.486561 6.920428 0.000000 6.583797 9.641772 5.676320 7.969174 8.406577 1.491434 0.000000 2.963969 5.385273 1.395146 3.732180 4.150808 2.789740 4.281175 0.000000 5.297318 7.434910 3.690817 6.076684 6.219142 1.394711 2.499924 2.416161 0.000000 4.129359 7.681599 3.690901 5.757994 6.463639 1.394883 2.499999 2.416026 2.415967 0.000000 4.345141 6.042946 2.416170 4.780367 4.831678 2.415796 3.781707 1.394917 1.394912 2.789640 0.000000 2.805595 6.344129 2.416499 4.368263 5.142711 2.415930 3.781742 1.394935 2.789796 1.394818 2.415959 0.000000 7.270110 10.318151 6.414666 8.663430 9.096267 2.507393 1.526625 5.062992 3.335232 3.335015 4.560410 4.560194 0.000000 1.233333 3.584793 1.413074 1.411981 2.526603 5.184448 6.649197 2.529648 4.942648 4.369162 3.766851 2.974915 7.359425 0.000000 2.807050 2.681677 3.746476 1.458518 2.532185 7.676372 9.131861 5.010845 7.408548 6.786817 6.162500 5.399288 9.804105 2.497078 0.000000 7.290941 10.000624 6.137864 8.486043 8.776507 2.131932 1.097241 4.768393 2.642027 3.347374 4.009495 4.505616 2.155366 7.228852 9.720344 0.000000 6.722445 10.134669 6.137923 8.323718 8.903451 2.131981 1.097233 4.768358 3.347215 2.642202 4.505474 4.009568 2.155279 6.956470 9.386126 1.748207 0.000000 6.331873 8.073257 4.560824 6.926916 6.893276 2.162101 2.719073 3.396164 1.086768 3.405577 2.147142 3.876503 3.412544 5.885591 8.307003 2.463884 3.688946 0.000000 4.523143 8.476761 4.562117 6.424203 7.284931 2.161529 2.717664 3.396878 3.405202 1.087026 3.876620 2.148171 3.410646 5.012464 7.299274 3.687756 2.462511 4.311041 0.000000 4.891805 5.668796 2.663261 4.816429 4.529129 3.395453 4.644997 2.163532 2.146311 3.876692 1.087131 3.406550 5.356108 4.075373 6.263382 4.699855 5.443366 2.456768 4.963697 0.000000 2.136057 6.304676 2.728742 4.134110 5.179097 3.359688 4.595907 2.198520 3.867151 2.096115 3.424491 1.080124 5.305437 2.736211 4.917582 5.401395 4.640374 4.953866 2.387617 4.343200 0.000000 6.876100 10.202933 6.319041 8.426996 8.996227 2.782518 2.176979 5.030592 3.778021 3.161057 4.801659 4.332922 1.095239 7.100910 9.464575 3.074809 2.521447 4.100226 3.027088 5.682298 4.909248 0.000000 8.289723 11.394794 7.477801 9.734319 10.170101 3.449818 2.163776 6.111569 4.273561 4.273434 5.566735 5.566574 1.094662 8.417654 10.864910 2.476328 2.476278 4.197851 4.195951 6.327636 6.272485 1.773030 0.000000 7.440008 10.068167 6.319110 8.589585 8.869079 2.782571 2.177009 5.030749 3.161502 3.777850 4.333387 4.801532 1.095256 7.371524 9.800525 2.521547 3.074770 3.029154 4.098586 4.964778 5.643076 1.771177 1.772925 0.000000 3.206560 3.522898 1.015400 2.509760 2.308365 4.692349 6.161455 2.033724 3.912732 4.448356 2.523404 3.293477 6.882888 2.084620 3.967053 6.488956 6.734052 4.601411 5.401508 2.328847 3.726151 6.894420 7.940501 6.652161 0.000000 3.549757 2.651345 4.348233 2.089696 2.792600 8.305472 9.761828 5.630943 7.989250 7.449866 6.722391 6.071612 10.305952 3.200562 1.094187 10.375540 10.081033 8.854818 7.973187 6.752108 5.614837 9.922427 11.382813 10.225495 4.461339 0.000000 3.549696 2.651481 4.347937 2.089736 2.792701 8.305139 9.761384 5.630641 7.988848 7.449617 6.721952 6.071380 10.548205 3.200563 1.094246 10.280051 9.982761 8.854718 7.973386 6.751732 5.614902 10.271987 11.596084 10.565019 4.460947 1.792599 0.000000 2.383726 3.762904 3.991071 2.119385 3.466411 7.553538 8.954268 5.074054 7.486619 6.512313 6.355581 5.172591 9.611762 2.591798 1.092962 9.626946 9.099956 8.460474 6.874732 6.634355 4.500141 9.185126 10.645574 9.714291 4.455294 1.776127 1.776075 0.000000 1.9051980 0.2294698 0.2094848 -10.05380 -9.95216 -9.94210 -9.90700 -9.90198 -9.90144 -9.89594 -9.89153 -9.89051 -9.87984 -1.10308 -1.00328 -0.89304 -0.87295 -0.78520 -0.72159 -0.68975 -0.68369 -0.66532 -0.63520 -0.58333 -0.57152 -0.53684 -0.51799 -0.50677 -0.48866 -0.45964 -0.45765 -0.42619 -0.42007 -0.40447 -0.39459 -0.39100 -0.39064 -0.38301 -0.37819 -0.37058 -0.36800 -0.35998 -0.34223 -0.32852 -0.31458 -0.29327 -0.29009 -0.27362 -0.25880 -0.24604 -0.22901 -0.22031 -0.19254 -0.13510 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82981 -18.75960 -14.14818 -14.08380 -14.04713 -10.05380 -9.95216 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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13246 0.85923 0.97169 0.84569 1.29273 1.05940 1.05320 0.42872 0.21892 0.38924 1.13269 0.85888 0.99234 0.91879 0.99730 1.33948 0.97857 0.18270 0.43293 0.35263 1.15906 0.83118 0.81900 0.74312 0.97367 0.99200 1.17734 0.13947 0.16761 0.47804 1.15945 0.83070 0.84649 0.73523 0.96872 0.91895 1.11458 0.11860 0.07647 0.42853 1.16058 0.82952 0.96915 0.86192 0.99406 0.89066 0.77580 0.04326 0.17600 0.23212 1.17435 0.81396 0.75934 0.35167 0.91952 0.92458 0.76652 -0.16665 -0.28512 0.19483 1.17420 0.81420 0.72371 0.66454 0.87914 0.93890 0.88571 0.10906 0.23534 0.12230 1.17431 0.81405 0.76692 0.26548 0.81794 0.96945 0.82412 -0.09593 -0.19307 0.19266 1.17435 0.81402 0.75184 0.53269 0.92461 0.93914 0.77130 0.10930 0.14498 0.24773 1.17435 0.81396 0.75080 0.55611 0.93317 0.93799 0.76166 0.10823 0.15814 0.25222 1.17429 0.81407 0.74641 0.53269 0.93240 0.92160 0.80009 0.13803 0.12818 0.26049 1.17429 0.81402 0.75059 0.53823 0.94202 0.94513 0.76708 0.03768 0.13224 0.23681 1.17424 0.81435 0.72913 0.66432 0.91576 0.92852 0.87408 0.20688 0.23970 0.13455 1.17441 0.81443 0.79352 0.10574 0.84861 0.87090 0.80191 0.04983 0.07628 0.14774 1.17417 0.81439 0.73451 0.69627 0.85798 0.89612 0.96798 0.11419 0.17396 0.20866 0.51845 0.27175 0.51828 0.26903 0.52030 0.23750 0.52058 0.23749 0.51969 0.25131 0.51209 0.18331 0.51461 0.26021 0.51590 0.26496 0.51476 0.26250 0.49340 0.17831 0.50982 0.23488 0.50979 0.23489 0.50318 0.21207 -0.8531 0.3860 0.0219 0.9366 -81.7248 -88.0515 -90.4050 -7.8150 0.3691 -0.4074 5.0023 -1.3244 -3.6779 -7.8150 0.3691 -0.4074 -17.5982 13.6359 -2.3571 -13.6702 -53.0364 -7.1018 22.5768 0.9926 -2.4206 -2.3322 -5696.8621 -675.5977 -181.3367 -260.1547 34.3701 12.9481 0.1940 24.2295 2.1139 -1078.1511 -974.2782 -148.9508 -9.1124 9.1970 12.6049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:13,15,7,9,10,11,12,6,8,14,3,5,4,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28O1O1NNN2C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s3;s6;s6;s8s9;s8s10;s7;s1s3s4;s4;s7;s7;s9;s10;s11;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.601154 0.000000 2.369262 3.905277 0.000000 2.355925 2.247806 2.360382 0.000000 3.586235 1.279620 2.626202 1.392469 0.000000 5.410542 8.103961 4.280294 6.588732 6.836016 0.000000 6.828278 9.610075 5.801149 8.106231 8.346614 1.521602 0.000000 3.026191 5.299000 1.424468 3.744558 4.020785 2.857534 4.378605 0.000000 5.421321 7.277423 3.725865 6.083002 6.055618 1.418971 2.560582 2.451355 0.000000 4.322203 7.673871 3.770805 5.878614 6.395983 1.417893 2.561823 2.440620 2.427556 0.000000 4.420379 5.869478 2.425723 4.749663 4.650717 2.463138 3.859081 1.419958 1.407949 2.807910 0.000000 2.959390 6.361258 2.503540 4.485638 5.093413 2.475417 3.869106 1.418872 2.827971 1.410552 2.453045 0.000000 7.501289 10.261603 6.521568 8.781077 9.014874 2.554842 1.553092 5.147330 3.396909 3.407523 4.626766 4.642567 0.000000 1.259888 3.578814 1.374772 1.464684 2.439279 5.270455 6.771602 2.513045 4.953604 4.453516 3.742585 3.048272 7.465862 0.000000 2.842991 2.703933 3.734397 1.471614 2.505427 7.823049 9.321835 5.041355 7.448831 6.955616 6.156595 5.545389 9.976718 2.552684 0.000000 7.535646 9.942728 6.266449 8.610285 8.707508 2.165161 1.106967 4.879804 2.712911 3.413951 4.098926 4.605917 2.179870 7.349436 9.894238 0.000000 6.996155 10.158337 6.285809 8.505566 8.883605 2.163842 1.106789 4.875500 3.415908 2.709175 4.595244 4.100614 2.179937 7.111147 9.627775 1.776341 0.000000 6.453766 7.871736 4.591404 6.910595 6.709484 2.179666 2.767295 3.440115 1.096733 3.426206 2.166427 3.924650 3.470794 5.889872 8.322982 2.518513 3.748200 0.000000 4.749737 8.522527 4.660265 6.591680 7.256287 2.174956 2.763404 3.429144 3.424222 1.097054 3.904930 2.163112 3.483706 5.131383 7.526864 3.738914 2.505466 4.337254 0.000000 4.919288 5.406643 2.633403 4.711546 4.291637 3.453606 4.734073 2.184877 2.174582 3.905404 1.097512 3.448071 5.432422 4.006222 6.176660 4.802346 5.546102 2.491169 5.002421 0.000000 2.250414 6.316293 2.756330 4.226827 5.104922 3.464116 4.744248 2.178265 3.919679 2.183308 3.442292 1.091719 5.452287 2.770264 5.046127 5.553962 4.805122 5.016341 2.499341 4.350142 0.000000 7.094507 10.163934 6.410431 8.547261 8.917025 2.821213 2.203830 5.090005 3.822393 3.222018 4.847256 4.392485 1.105009 7.199328 9.643759 3.104943 2.544641 4.146676 3.098941 5.736770 5.041495 0.000000 8.543727 11.350190 7.602802 9.871170 10.102993 3.512298 2.204077 6.214657 4.355999 4.363383 5.652936 5.665646 1.105524 8.543983 11.060337 2.517486 2.516365 4.277648 4.284984 6.424253 6.440358 1.790704 0.000000 7.632211 9.950760 6.394532 8.655128 8.744081 2.824443 2.204512 5.097205 3.209475 3.838342 4.380476 4.872267 1.105208 7.438915 9.914097 2.543816 3.105436 3.077196 4.165663 5.021000 5.765218 1.784064 1.790475 0.000000 3.220046 3.312302 1.028810 2.397964 2.078148 4.812465 6.307591 2.109618 3.977563 4.550140 2.572750 3.405021 7.007948 2.030905 3.869176 6.639182 6.902759 4.656918 5.518236 2.328387 3.772017 7.002735 8.082624 6.745124 0.000000 3.603062 2.699845 4.355853 2.118764 2.812585 8.464503 9.958680 5.679654 8.039091 7.634520 6.728080 6.235623 10.483483 3.275921 1.103541 10.552444 10.328679 8.876999 8.219131 6.673491 5.763025 10.109845 11.579437 10.342611 4.378504 0.000000 3.602767 2.699304 4.355259 2.118697 2.812255 8.462186 9.964827 5.678781 8.037514 7.631316 6.727325 6.232919 10.734041 3.275386 1.103542 10.466891 10.243267 8.874643 8.214021 6.672332 5.758097 10.465259 11.807334 10.688258 4.378132 1.787262 0.000000 2.325843 3.771009 3.910540 2.083847 3.378676 7.661059 9.114400 5.036454 7.487682 6.637773 6.301537 5.254218 9.759832 2.558970 1.098714 9.773313 9.312874 8.444950 7.066647 6.507885 4.569960 9.339821 10.820717 9.803996 4.310144 1.811955 1.811880 0.000000 1.8309324 0.2269167 0.2068415 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= 168 168 169 170 170 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 5924 LenP2D= 19705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.63D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -702.208941692540 -701.353239183001 0.855702509539 -701.886846575291 -0.533607392290 -701.140654554775 0.746192020515 -702.546684191991 -1.406029637216 -702.483425962258 0.063258229733 -702.610156583178 -0.126730620919 -702.616709013023 -0.006552429845 -702.619245750664 -0.002536737641 -702.619439538128 -0.000193787464 -702.619448837751 -0.000009299623 -702.619483024229 -0.000034186478 -702.619482578264 0.000000445965 -702.619483274106 -0.000000695842 -702.619483290582 -0.000000016476 -702.619483389639 -0.000000099056 -702.619483398782 -0.000000009143 -702.619483399605 -0.000000000823 -702.619483399637 -0.000000000032 -702.619483399630 0.000000000007 -702.619483400 20 7.000693818290e+02 -3.506624376814e+03 1.170392539714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.35644796e-01 1.51847904e-01 8.62034130e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 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 -0.001679142 -0.041857081 -0.000372864 0.030714546 0.003595448 0.001567554 0.033826149 0.002900713 0.001595040 0.018932826 0.021990885 0.001172664 -0.044554435 -0.020267726 -0.002394100 -0.016874640 -0.001834893 -0.004915168 -0.008799524 0.000034435 -0.006016285 0.008805489 -0.017986673 0.000373046 0.005970736 0.006871877 0.001104410 0.004915357 0.001642225 0.001040062 -0.000498059 0.015275813 0.000883905 -0.016048530 -0.023921890 -0.000212048 -0.005213683 -0.000451491 0.003636148 -0.028700158 0.044304152 -0.001206858 0.001734660 -0.002534194 0.000038644 -0.003096205 0.005586273 -0.002421662 -0.001883224 -0.005868974 -0.002423121 -0.004379348 0.004424293 -0.000753474 -0.003475960 -0.004876025 -0.000802008 0.004792353 0.005826945 0.000117235 0.012351640 0.000234659 0.000399461 0.002234114 -0.004686756 0.003644086 -0.007616685 -0.000566328 0.001243517 0.001489685 0.005006312 0.003776282 0.010400172 0.005860018 0.000552572 0.006762194 0.001264086 0.003642415 0.007063753 0.001307174 -0.002910104 -0.007174080 -0.001273276 -0.000359349 0.044554435 0.012339338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -702.636216817386 -702.636258596860 -0.000041779474 -702.636258591230 0.000000005630 -702.636258602338 -0.000000011109 -702.636259307793 -0.000000705454 -702.636259483997 -0.000000176204 -702.636259488676 -0.000000004680 -702.636259489182 -0.000000000506 -702.636259489202 -0.000000000020 -702.636259489207 -0.000000000005 -702.636259489 10 6.993473958597e+02 -3.490266536474e+03 1.162535959944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807309 -18.767822 -14.136865 -14.096411 -14.058288 -10.058980 -9.963379 -9.946449 -9.916938 -9.916041 -9.911852 -9.908668 -9.907303 -9.903124 -9.888526 -1.071460 -0.993676 -0.902965 -0.876954 -0.783023 -0.721621 -0.702673 -0.683633 -0.670932 -0.630377 -0.583346 -0.573008 -0.538725 -0.522365 -0.506871 -0.480112 -0.460317 -0.457466 -0.428183 -0.422677 -0.397752 -0.395805 -0.393249 -0.382884 -0.381056 -0.374489 -0.371594 -0.366152 -0.355142 -0.342552 -0.328070 -0.315138 -0.300870 -0.295528 -0.277018 -0.262197 -0.247868 -0.232715 -0.212530 -0.201320 -0.127806 -0.049385 -0.044361 -0.000510 0.059188 0.068158 0.085904 0.089662 0.092492 0.101006 0.105818 0.109035 0.121359 0.137895 0.142345 0.151190 0.156496 0.157284 0.161650 0.173913 0.174711 0.188976 0.191031 0.198369 0.201810 0.210467 0.221922 0.223900 0.249575 0.252956 0.262975 0.265873 0.269512 0.279060 0.288406 0.307185 0.311019 0.317436 0.325592 0.328478 0.335873 0.351053 0.362554 0.366208 0.376274 0.385171 0.395725 0.402333 0.416799 0.421714 0.433109 0.437580 0.444137 0.453606 0.463622 0.470108 0.486039 0.501246 0.512207 0.537392 0.555370 0.576806 0.584316 0.600396 0.606567 0.626511 0.633139 0.644706 0.665300 0.680946 0.718969 0.735904 0.756593 0.769204 0.810277 0.817751 0.859435 0.869672 0.880090 0.911812 0.929414 0.941826 0.955085 0.974919 0.984299 1.018164 1.037048 1.050872 1.060501 1.076741 1.083832 1.097950 1.113353 1.115203 1.136814 1.154139 1.202391 1.214917 1.280038 1.333376 1.360528 1.377649 1.428417 1.477627 1.668229 1.683345 22.292189 22.370809 22.528827 22.530463 22.571765 22.582310 22.635325 22.660883 22.709250 22.778695 31.289184 31.432886 31.494685 41.486028 41.523294 29.116751 29.117369 22.048905 22.044054 22.043953 15.959092 15.957050 15.956760 15.954593 15.955820 15.954938 15.954722 15.954282 15.957659 15.957823 2.446982 2.429230 2.368097 2.092350 1.531490 1.525298 1.850430 1.599619 1.725662 1.856313 1.555722 1.446460 1.560706 1.530780 1.462864 1.942417 1.313844 1.896549 1.315191 1.318022 1.400312 1.617690 1.529938 1.188049 1.491112 1.506777 1.245745 1.452880 1.922934 1.207881 1.284860 1.265807 1.361883 1.199703 1.504863 2.135759 2.416273 1.139316 2.559220 1.540898 2.495801 1.821930 1.370456 2.142070 1.876388 1.932033 1.440475 2.042047 1.694520 1.192883 1.117058 1.777493 1.836454 1.165484 1.296148 1.444441 0.932745 1.373951 1.260742 1.098999 1.139236 1.794422 1.503472 1.625071 1.423947 1.410929 1.445012 1.061699 1.758209 1.600299 1.346355 1.370315 1.770102 1.250844 1.724610 1.365222 1.507358 1.381904 2.400119 2.063135 1.442554 1.866477 1.907250 1.890393 2.178886 1.901221 2.075404 1.914991 2.004963 1.772252 2.213383 2.197992 1.914198 2.318571 1.893831 1.782203 3.199602 2.146915 1.690218 2.281918 2.375187 2.444925 2.101012 2.207386 2.290297 3.406983 2.426079 2.337147 1.782112 2.400556 2.587051 2.564158 2.306875 2.621567 2.499007 2.788387 2.822100 2.831849 2.894656 2.796440 2.910309 2.845457 2.852992 3.046026 2.848144 2.672300 3.067411 2.530299 3.010756 2.449365 2.730675 2.808195 2.553660 2.688023 2.601136 2.936551 3.266417 2.785567 2.806098 2.800118 3.637019 2.910352 3.620827 3.461126 5.018258 5.024952 57.408314 57.397059 57.412054 57.395840 57.408203 57.402330 57.393881 57.380770 57.397578 57.383243 80.086764 80.063536 80.072824 105.844654 105.845263 6.993473958597D+02 PT1740.700S 2017-07-20T15:25:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N 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 -0.251271 -0.186290 -0.480495 -0.197721 0.066934 0.546989 -0.547108 0.464066 -0.409982 -0.446629 -0.448239 -0.338088 -0.681533 0.316628 -0.638215 0.209808 0.212694 0.242202 0.241932 0.229004 0.304603 0.225173 0.219142 0.222737 0.328292 0.255301 0.255316 0.284751 0.00000 -10.05898 -9.96338 -9.94645 -9.91694 -9.91604 -9.91185 -9.90867 -9.90730 -9.90312 -9.88853 -1.07146 -0.99368 -0.90297 -0.87695 -0.78302 -0.72162 -0.70267 -0.68363 -0.67093 -0.63038 -0.58335 -0.57301 -0.53873 -0.52237 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1.15414 1.20239 1.21492 1.28004 1.33338 1.36053 1.37765 1.42842 1.47763 1.66823 1.68335 22.29219 22.37081 22.52883 22.53046 22.57176 22.58231 22.63532 22.66088 22.70925 22.77870 31.28918 31.43289 31.49469 41.48603 41.52329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80731 -18.76782 -14.13687 -14.09641 -14.05829 -10.05898 -9.96338 -9.94645 -9.91694 -9.91604 -9.91185 -9.90867 -9.90730 -9.90312 -9.88853 -1.07146 -0.99368 -0.90297 -0.87695 -0.78302 -0.72162 -0.70267 -0.68363 -0.67093 -0.63038 -0.58335 -0.57301 -0.53873 -0.52237 -0.50687 -0.48011 -0.46032 -0.45747 -0.42818 -0.42268 -0.39775 -0.39581 -0.39325 -0.38288 -0.38106 -0.37449 -0.37159 -0.36615 -0.35514 -0.34255 -0.32807 -0.31514 -0.30087 -0.29553 -0.27702 -0.26220 -0.24787 -0.23272 -0.21253 -0.20132 -0.12781 -0.04938 -0.04436 -0.00051 0.05919 0.06816 0.08590 0.08966 0.09249 0.10101 0.10582 0.10904 0.12136 0.13790 0.14235 0.15119 0.15650 0.15728 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6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13252 0.85918 0.97467 0.85734 1.29523 1.02929 1.05558 0.44203 0.22155 0.39517 1.13274 0.85886 0.99182 0.93149 0.98089 1.32768 0.98321 0.22017 0.44608 0.36814 1.15908 0.83116 0.82084 0.74453 0.97348 1.00230 1.16383 0.14302 0.16215 0.46653 1.15943 0.83073 0.84820 0.71885 0.97584 0.92025 1.11432 0.15977 0.02609 0.41415 1.16039 0.82974 0.95006 0.84582 1.02522 0.89904 0.79026 0.08418 0.13750 0.24464 1.17442 0.81401 0.75777 0.39300 0.90598 0.91069 0.75740 -0.15683 -0.26252 0.19936 1.17426 0.81423 0.72179 0.68290 0.86122 0.93475 0.87720 0.11047 0.23548 0.12292 1.17438 0.81412 0.76426 0.31210 0.79692 0.95859 0.81825 -0.09785 -0.21571 0.20192 1.17439 0.81405 0.75186 0.54902 0.91666 0.93147 0.76341 0.09474 0.13885 0.25057 1.17440 0.81401 0.75093 0.56903 0.92005 0.93157 0.75832 0.08752 0.13984 0.25511 1.17434 0.81409 0.74706 0.55535 0.92503 0.91255 0.78936 0.14357 0.12030 0.26135 1.17435 0.81406 0.75030 0.55464 0.92879 0.93158 0.76642 0.05284 0.13409 0.23915 1.17428 0.81438 0.72743 0.67774 0.90992 0.92358 0.86167 0.20759 0.23799 0.13513 1.17445 0.81442 0.79459 0.12078 0.83214 0.87173 0.79688 0.06249 0.06369 0.15357 1.17421 0.81440 0.73504 0.70247 0.84259 0.89553 0.96516 0.10433 0.17875 0.21171 0.51362 0.27741 0.51361 0.27526 0.51587 0.24927 0.51564 0.25057 0.51496 0.25860 0.50740 0.19705 0.51059 0.26591 0.51122 0.27109 0.51071 0.26816 0.47936 0.17271 0.50514 0.23708 0.50513 0.23705 0.50115 0.22125 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N 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 -0.262554 -0.241075 -0.466927 -0.167625 0.033150 0.506705 -0.535225 0.473025 -0.385025 -0.400757 -0.443013 -0.346215 -0.669702 0.315267 -0.624202 0.208966 0.211122 0.234864 0.233788 0.226439 0.295554 0.223500 0.217684 0.221128 0.347932 0.257783 0.257813 0.277600 0.00000 -7.11283907e-01 1.79071134e-02 4.02797476e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8079 0.0455 0.0102 1.8085 -81.9791 -90.6225 -90.8059 -9.5146 0.0999 -0.5117 5.8234 -2.8200 -3.0034 -9.5146 0.0999 -0.5117 -29.4108 17.5520 -0.7277 -22.5490 -59.7936 -6.5491 22.4990 2.6916 -2.5996 -3.3266 -5695.0982 -707.7922 -189.7597 -296.3076 21.0873 12.2388 -5.5343 18.4222 -3.8574 -1130.0918 -991.2357 -153.4885 -14.5295 7.3893 13.0461 0 -702.6362595 3.222E-9 5.277E-5 4.3295376,-2.0965775,-2.23296,-7.0738939,0.074277,-0.3804177 C01 [X(C10H13N3O2)] -0.7112839 0.0179071 0.004028 @ 0.000040081 -0.000066980 -0.000043279 -0.000126956 -0.000058727 0.000010826 -0.000012060 0.000056467 -0.000022245 0.000156222 -0.000074251 -0.000008080 0.000143627 0.000057210 -0.000003285 -0.000056505 -0.000032446 -0.000024081 -0.000059310 -0.000005833 0.000012072 0.000073321 -0.000126558 0.000000560 0.000061300 -0.000018743 0.000025639 0.000059503 0.000089542 -0.000014872 -0.000061284 0.000052366 0.000001460 -0.000138976 -0.000070664 -0.000013505 -0.000007469 0.000001944 -0.000016131 -0.000165084 0.000143928 0.000095390 -0.000013611 0.000072833 -0.000013984 0.000006449 0.000005078 -0.000006403 0.000011138 -0.000012914 0.000012513 -0.000010222 0.000016913 0.000005842 -0.000008149 -0.000015946 -0.000007006 0.000005036 0.000002453 0.000007928 0.000044070 0.000026203 -0.000001349 0.000006059 -0.000011546 -0.000002604 -0.000015485 -0.000005981 -0.000000897 0.000003854 -0.000003929 0.000004389 0.000043942 -0.000024056 0.000003063 0.000014199 0.000005769 -0.000000687 0.000017431 0.000009574 0.000002501 -0.000011122 -0.000011706 -0.000003779 194.12589999999994 AuxInfo=1/0/N:13,15,7,9,10,11,12,6,8,14,3,5,4,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28O1O1NNN2C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s3;s6;s6;s8s9;s8s10;s7;s1s3s4;s4;s7;s7;s9;s10;s11;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000146739 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12589999999994 0 1 AuxInfo=1/0/N:13,15,7,9,10,11,12,6,8,14,3,5,4,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28O1O1NNN2C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s3;s6;s6;s8s9;s8s10;s7;s1s3s4;s4;s7;s7;s9;s10;s11;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-826.inp" -scrdir="/scratch/" chk=000146739-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146739 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 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000052 0.032742 0.010317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.677765e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 925.7469652168 176 412 176 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:13,15,7,9,10,11,12,6,8,14,3,5,4,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28O1O1NNN2C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s3;s6;s6;s8s9;s8s10;s7;s1s3s4;s4;s7;s7;s9;s10;s11;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.601153 0.000000 2.369262 3.905277 0.000000 2.355925 2.247806 2.360382 0.000000 3.586234 1.279620 2.626201 1.392468 0.000000 5.410542 8.103961 4.280294 6.588732 6.836016 0.000000 6.828278 9.610075 5.801150 8.106231 8.346614 1.521602 0.000000 3.026191 5.299000 1.424468 3.744558 4.020785 2.857534 4.378605 0.000000 5.421320 7.277422 3.725865 6.083002 6.055618 1.418971 2.560582 2.451354 0.000000 4.322203 7.673871 3.770806 5.878614 6.395982 1.417894 2.561823 2.440620 2.427556 0.000000 4.420378 5.869477 2.425723 4.749663 4.650717 2.463138 3.859082 1.419957 1.407949 2.807910 0.000000 2.959390 6.361258 2.503541 4.485638 5.093413 2.475417 3.869106 1.418873 2.827971 1.410551 2.453045 0.000000 7.501289 10.261602 6.521568 8.781077 9.014874 2.554842 1.553091 5.147330 3.396909 3.407523 4.626766 4.642567 0.000000 1.259887 3.578815 1.374772 1.464684 2.439279 5.270455 6.771602 2.513045 4.953604 4.453516 3.742584 3.048272 7.465862 0.000000 2.842991 2.703934 3.734397 1.471614 2.505426 7.823049 9.321834 5.041355 7.448831 6.955616 6.156595 5.545389 9.976718 2.552684 0.000000 7.535647 9.942728 6.266450 8.610285 8.707508 2.165161 1.106967 4.879804 2.712911 3.413952 4.098926 4.605917 2.179870 7.349437 9.894238 0.000000 6.996155 10.158336 6.285809 8.505566 8.883605 2.163842 1.106789 4.875500 3.415908 2.709175 4.595244 4.100613 2.179937 7.111146 9.627774 1.776342 0.000000 6.453766 7.871735 4.591404 6.910595 6.709484 2.179667 2.767295 3.440115 1.096733 3.426207 2.166427 3.924650 3.470794 5.889872 8.322981 2.518513 3.748200 0.000000 4.749737 8.522526 4.660264 6.591679 7.256286 2.174955 2.763404 3.429143 3.424221 1.097053 3.904929 2.163111 3.483705 5.131382 7.526863 3.738915 2.505465 4.337253 0.000000 4.919287 5.406643 2.633403 4.711546 4.291637 3.453605 4.734073 2.184877 2.174582 3.905404 1.097512 3.448070 5.432422 4.006222 6.176660 4.802345 5.546102 2.491168 5.002421 0.000000 2.250414 6.316293 2.756331 4.226827 5.104922 3.464116 4.744248 2.178265 3.919679 2.183307 3.442292 1.091719 5.452287 2.770264 5.046127 5.553962 4.805121 5.016341 2.499341 4.350141 0.000000 7.094507 10.163933 6.410431 8.547260 8.917024 2.821213 2.203829 5.090005 3.822392 3.222018 4.847255 4.392485 1.105009 7.199327 9.643759 3.104942 2.544641 4.146676 3.098940 5.736769 5.041494 0.000000 8.543727 11.350189 7.602802 9.871169 10.102993 3.512298 2.204076 6.214657 4.355999 4.363383 5.652936 5.665645 1.105524 8.543983 11.060337 2.517485 2.516365 4.277648 4.284984 6.424253 6.440357 1.790704 0.000000 7.632211 9.950760 6.394532 8.655128 8.744081 2.824443 2.204512 5.097205 3.209475 3.838342 4.380476 4.872266 1.105208 7.438915 9.914097 2.543815 3.105435 3.077197 4.165662 5.021000 5.765217 1.784063 1.790474 0.000000 3.220045 3.312301 1.028809 2.397964 2.078148 4.812465 6.307591 2.109617 3.977563 4.550140 2.572750 3.405021 7.007948 2.030905 3.869176 6.639182 6.902759 4.656918 5.518235 2.328387 3.772017 7.002734 8.082624 6.745124 0.000000 3.603062 2.699846 4.355852 2.118764 2.812585 8.464503 9.958680 5.679654 8.039091 7.634519 6.728080 6.235623 10.483483 3.275921 1.103542 10.552444 10.328679 8.876999 8.219131 6.673491 5.763025 10.109844 11.579436 10.342611 4.378504 0.000000 3.602767 2.699304 4.355259 2.118697 2.812254 8.462186 9.964827 5.678782 8.037514 7.631316 6.727325 6.232920 10.734041 3.275386 1.103541 10.466892 10.243267 8.874643 8.214021 6.672332 5.758097 10.465260 11.807334 10.688258 4.378132 1.787262 0.000000 2.325843 3.771010 3.910540 2.083847 3.378676 7.661059 9.114400 5.036454 7.487682 6.637772 6.301537 5.254218 9.759832 2.558970 1.098715 9.773314 9.312874 8.444950 7.066647 6.507885 4.569960 9.339821 10.820717 9.803996 4.310144 1.811956 1.811881 0.000000 C10H13N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:13,15,7,9,10,11,12,6,8,14,3,5,4,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28O1O1NNN2C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s3;s6;s6;s8s9;s8s10;s7;s1s3s4;s4;s7;s7;s9;s10;s11;s12;s13;s13;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8309327 0.2269168 0.2068415 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 5924 LenP2D= 19705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.63D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -702.234250795943 -701.688262727206 0.545988068737 -702.166127498312 -0.477864771106 -702.442727942265 -0.276600443953 -702.576864364433 -0.134136422167 -702.595010818197 -0.018146453765 -702.629008269366 -0.033997451169 -702.635805446599 -0.006797177233 -702.636184608079 -0.000379161479 -702.636243440832 -0.000058832753 -702.636250677178 -0.000007236347 -702.636258588664 -0.000007911485 -702.636258196822 0.000000391841 -702.636258858176 -0.000000661354 -702.636258818893 0.000000039283 -702.636258953086 -0.000000134193 -702.636258957275 -0.000000004189 -702.636258957406 -0.000000000131 -702.636258957475 -0.000000000068 -702.636258957466 0.000000000009 -702.636258957 20 6.993474052021e+02 -3.490266665755e+03 1.162536036379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094573. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.65D-15 1.15D-09 XBig12= 5.62D+02 1.37D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 2.50D+02 4.75D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 1.16D+00 1.38D-01. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 4.20D-04 2.31D-03. 58 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 9.90D-08 3.64D-05. 11 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 6.03D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 1.40D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 407 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.436 4.156 140.472 -4.210 -0.190 71.825 398.167 30.587 340.708 -15.139 -1.893 108.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1221.800S 2017-07-20T15:30:26.000+02:00 -18.80731 -18.76782 -14.13686 -14.09641 -14.05829 -10.05898 -9.96338 -9.94645 -9.91694 -9.91604 -9.91185 -9.90867 -9.90730 -9.90312 -9.88853 -1.07146 -0.99368 -0.90296 -0.87695 -0.78302 -0.72162 -0.70267 -0.68363 -0.67093 -0.63038 -0.58335 -0.57301 -0.53872 -0.52237 -0.50687 -0.48011 -0.46032 -0.45747 -0.42818 -0.42268 -0.39775 -0.39580 -0.39325 -0.38288 -0.38106 -0.37449 -0.37159 -0.36615 -0.35514 -0.34255 -0.32807 -0.31514 -0.30087 -0.29553 -0.27702 -0.26220 -0.24787 -0.23271 -0.21253 -0.20132 -0.12781 -0.04938 -0.04436 -0.00051 0.05919 0.06816 0.08590 0.08966 0.09249 0.10101 0.10582 0.10904 0.12136 0.13790 0.14235 0.15119 0.15650 0.15728 0.16165 0.17392 0.17471 0.18898 0.19103 0.19837 0.20181 0.21047 0.22193 0.22390 0.24958 0.25296 0.26298 0.26587 0.26951 0.27907 0.28841 0.30718 0.31102 0.31744 0.32559 0.32849 0.33587 0.35105 0.36256 0.36621 0.37628 0.38517 0.39573 0.40233 0.41680 0.42171 0.43311 0.43759 0.44414 0.45361 0.46362 0.47011 0.48604 0.50124 0.51220 0.53739 0.55537 0.57681 0.58431 0.60040 0.60657 0.62651 0.63314 0.64470 0.66530 0.68095 0.71897 0.73590 0.75659 0.76921 0.81027 0.81775 0.85944 0.86967 0.88009 0.91181 0.92941 0.94183 0.95509 0.97492 0.98430 1.01816 1.03705 1.05087 1.06050 1.07674 1.08383 1.09795 1.11335 1.11520 1.13683 1.15414 1.20239 1.21492 1.28004 1.33338 1.36053 1.37765 1.42842 1.47763 1.66823 1.68334 22.29219 22.37081 22.52883 22.53046 22.57177 22.58231 22.63533 22.66088 22.70925 22.77870 31.28918 31.43289 31.49469 41.48603 41.52330 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N 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 -0.262574 -0.241076 -0.466950 -0.167635 0.033151 0.506695 -0.535228 0.473068 -0.385025 -0.400750 -0.443022 -0.346247 -0.669694 0.315320 -0.624205 0.208966 0.211123 0.234861 0.233788 0.226442 0.295559 0.223497 0.217682 0.221127 0.347933 0.257783 0.257815 0.277600 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N C C C C C C C C C C -0.262574 -0.241076 -0.119018 -0.167635 0.033151 0.506695 -0.115139 0.473068 -0.150164 -0.166962 -0.216581 -0.050688 -0.007389 0.315320 0.168992 0.00000 7.11392966e-01 -1.29700800e-02 1.15411683e-05 2.42436484e+02 4.15576975e+00 1.40471959e+02 -4.21014175e+00 -1.89754969e-01 7.18245676e+01 -13.6138 -4.7531 -1.7796 -0.0008 -0.0008 -0.0002 23.9798 38.5665 49.2144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8560 38.5039 49.1839 92.6333 94.0323 120.3110 132.9673 186.1002 197.4828 216.6063 251.7852 290.0806 315.2164 352.0941 380.5543 390.7934 406.7909 413.8622 483.9307 520.0888 560.6062 635.1397 687.8104 727.1542 741.7137 764.1850 781.8825 785.0131 827.9219 837.6872 855.1241 858.1429 921.8158 951.1693 967.8230 983.4996 1010.0199 1045.1343 1060.8254 1094.8821 1116.5856 1133.4728 1185.7912 1193.8601 1218.6551 1240.3212 1250.1138 1278.6462 1310.5017 1320.2950 1362.9202 1381.7476 1386.6428 1413.9939 1417.4743 1462.5752 1470.0780 1470.2241 1473.9996 1489.1440 1507.2417 1525.2727 1594.6619 1626.1780 1661.9916 2979.4754 2986.3658 3006.4468 3037.0619 3078.5518 3083.9264 3091.5782 3112.5866 3125.5668 3138.3851 3149.2959 3190.2015 3432.9839 2.7225 4.8298 3.8159 4.1159 4.8103 5.1953 1.1024 3.7465 2.5150 1.9344 4.1659 2.9748 4.5397 3.4729 3.8515 6.1432 3.0079 4.3983 10.3274 3.7491 2.7946 6.8937 7.0443 4.2136 3.4463 4.5596 1.2248 1.1802 5.6768 1.3856 6.2924 1.4136 3.0277 1.3653 2.3916 1.3420 2.8517 1.4480 2.0563 4.1345 1.3283 1.3037 2.5357 1.1172 2.1473 1.2611 2.3875 4.4705 1.5449 1.3330 9.0763 4.9659 1.2093 1.4667 2.2170 1.0432 1.0711 1.0439 1.0666 1.0923 2.2750 2.4130 4.6452 6.2935 9.1998 1.0349 1.0598 1.0336 1.1017 1.1001 1.1012 1.1009 1.0876 1.0908 1.0966 1.1010 1.0943 1.0763 0.0009 0.0042 0.0054 0.0208 0.0251 0.0443 0.0115 0.0764 0.0578 0.0535 0.1556 0.1475 0.2658 0.2537 0.3286 0.5528 0.2933 0.4439 1.4250 0.5975 0.5175 1.6385 1.9635 1.3127 1.1171 1.5688 0.4412 0.4285 2.2926 0.5729 2.7110 0.6133 1.5159 0.7278 1.3199 0.7648 1.7140 0.9319 1.3634 2.9202 0.9757 0.9869 2.1007 0.9382 1.8789 1.1431 2.1983 4.3063 1.5633 1.3691 9.9334 5.5860 1.3700 1.7278 2.6245 1.3148 1.3638 1.3294 1.3654 1.4271 3.0451 3.3075 6.9597 9.8057 14.9722 5.4127 5.5689 5.5043 5.9869 6.1432 6.1704 6.1997 6.2082 6.2783 6.3638 6.4337 6.5619 7.4737 0.0174 0.0094 0.7592 5.1067 0.8078 7.4584 0.4011 5.7803 2.4135 5.1100 3.5316 0.1065 3.3671 22.6733 6.4461 1.4246 0.1126 0.8340 3.9720 18.1427 26.8746 0.2053 1.5177 12.3343 8.1899 33.9620 33.5392 6.3941 5.9913 74.3519 56.7932 47.7376 269.5349 2.5474 8.8948 1.7468 0.5689 8.7367 27.8982 106.3272 0.4576 6.2308 19.9545 0.1635 0.0044 0.2807 16.5708 3.9373 2.3554 18.7249 187.2071 24.4872 9.2588 21.4035 68.4457 22.3754 17.7989 13.6865 2.0172 8.1181 0.4232 585.2237 60.4646 5.3107 259.4234 43.3791 40.8949 14.5961 8.1343 63.4801 40.0220 12.6062 15.3484 22.1601 14.2332 0.4205 2.2634 64.8166 8 8 7 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 -0.04 0.01 -0.09 0.03 -0.04 0.08 0.00 0.02 0.00 0.00 -0.02 -0.01 0.02 -0.02 0.06 0.00 0.08 0.01 0.00 0.08 0.01 0.00 0.04 0.00 0.02 0.07 0.02 -0.01 0.07 -0.01 0.02 0.05 0.02 -0.02 0.05 -0.02 0.01 -0.30 0.01 -0.01 0.01 -0.03 -0.02 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