Gaussian 09 GINC-KIMIK2033 CBGUSER 000243157 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.11179999999996 0 1 AuxInfo=1/0/N:10,8,6,7,11,9,13,12,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,12.2,13.1/rA:27O1NNN2NCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s2s3;s8;s9;s3s4s5;s1s4s11;s6;s6;s7;s7;s8;s8;s2;s10;s10;s10;s3;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7718.inp" -scrdir="/scratch/" chk=000243157.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 10 10 10 11 11 13 7 9 20 9 12 24 12 13 12 26 27 7 8 14 15 16 17 10 18 19 11 21 22 23 13 25 1.2079 1.4858 1.4146 1.0271 1.4198 1.4395 1.0197 1.3062 1.4522 1.4237 1.0145 1.0241 1.5361 1.5341 1.1081 1.1082 1.116 1.1125 1.5261 1.1079 1.1085 1.3674 1.0966 1.0967 1.0963 1.4622 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 9 12 12 12 12 26 7 7 7 8 8 14 2 2 2 6 6 16 6 6 6 10 10 18 2 2 3 8 8 8 21 21 22 9 9 13 3 3 4 1 1 4 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 20 20 12 24 24 13 26 27 27 8 14 15 14 15 15 6 16 17 16 17 17 10 18 19 18 19 19 3 11 11 21 22 23 22 23 23 13 25 25 4 5 5 4 11 11 120.9111 112.9399 113.4792 117.0697 120.0306 120.5257 121.3892 115.5729 112.7769 110.6997 111.1216 110.2866 110.3701 109.7676 109.9582 105.173 113.328 106.7588 109.5672 110.4822 110.8023 105.5386 111.4801 110.1117 109.9993 109.6207 109.578 105.8968 117.6858 122.2741 119.9336 111.7918 111.1744 111.8675 107.2057 107.254 107.2861 122.5157 122.4556 115.0163 123.6983 113.9249 122.3398 118.8906 125.9989 115.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 9 9 9 20 20 20 7 7 20 20 12 12 24 24 9 9 24 24 13 13 12 12 26 26 27 27 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 6 18 18 18 19 19 19 2 2 3 3 9 9 25 25 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 6 16 17 6 16 17 3 11 3 11 2 11 2 11 4 5 4 5 3 5 1 11 3 4 3 4 2 16 17 2 16 17 2 16 17 10 18 19 10 18 19 10 18 19 21 22 23 21 22 23 21 22 23 13 25 13 25 1 4 1 4 66.4743 -171.6665 -57.8411 -72.7845 49.0746 162.9001 30.3125 -153.4449 169.3714 -14.3859 170.9844 -5.3499 8.3762 -167.9581 5.8233 -172.0068 168.3408 -9.4893 -4.5695 173.0827 -178.4666 2.6643 -53.2682 128.8685 177.9812 0.118 178.8785 59.1238 -57.4798 56.9179 -62.8368 -179.4403 -58.8615 -178.6162 64.7802 179.7793 57.883 -58.4561 -57.9587 -179.855 63.8058 57.2807 -64.6155 179.0453 60.264 -179.9672 -60.0447 -177.5563 -57.7874 62.1351 -61.7442 58.0246 177.9471 -172.1526 6.5039 4.008 -177.3355 178.7738 -2.4501 0.0248 178.8009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5209 LenP2D= 17525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.09D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00284 0.00315 0.00384 0.00422 0.00942 0.01075 0.01246 0.01415 0.01557 0.01739 0.01919 0.02079 0.02232 0.03386 0.03490 0.03526 0.03880 0.04780 0.04837 0.05315 0.05509 0.05564 0.05916 0.08271 0.08344 0.09681 0.12117 0.12210 0.13080 0.15310 0.15449 0.15702 0.15927 0.16001 0.16003 0.16020 0.16124 0.20838 0.21901 0.21983 0.22258 0.23151 0.23749 0.24117 0.24515 0.25063 0.27074 0.28760 0.29284 0.30159 0.32018 0.32386 0.32757 0.32801 0.32811 0.32844 0.33549 0.34065 0.34084 0.34228 0.35265 0.35471 0.36732 0.39411 0.41245 0.41783 0.43262 0.43711 0.44195 0.45104 0.46322 0.50050 0.61737 0.86276 RFO step: Lambda=-3.30594544D-08. 1 2 0.00125578 0.00000097 0.00000321 0.00000318 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.39656 2.78685 2.63441 1.92701 2.65723 2.66484 1.92739 2.48989 2.72178 2.62293 1.92107 1.92271 2.92834 2.92204 2.09392 2.09421 2.08947 2.09950 2.91742 2.09768 2.09624 2.61813 2.08961 2.08816 2.09005 2.77579 2.06533 2.18429 2.03924 1.99752 2.07932 2.08947 2.10339 2.08772 2.15413 2.01804 2.08602 1.96265 1.90082 1.91124 1.91452 1.91558 1.85592 2.00025 1.86925 1.92316 1.91390 1.91546 1.83395 1.96510 1.91123 1.90949 1.90977 1.91072 1.85423 2.03702 2.17660 2.06870 1.93721 1.94367 1.93833 1.88174 1.87781 1.88239 2.12300 2.10495 2.05522 2.17146 2.01592 2.09571 2.10156 2.14671 2.03467 1.18349 -2.97264 -0.98695 -1.56471 0.56234 2.54803 0.44296 -2.74424 -3.08381 0.01218 3.10820 0.00928 0.12458 -2.97434 -0.02054 3.13596 2.96179 -0.16490 -0.01072 3.11533 -3.11565 0.04910 -0.25916 2.89664 3.12253 -0.00485 -3.12951 1.05116 -0.95499 1.02783 -1.07469 -3.08083 -0.99497 -3.09748 1.17956 -3.13503 1.01937 -1.00628 -1.01700 3.13741 1.11176 1.01606 -1.11272 -3.13837 1.04977 -3.13670 -1.03842 -3.10381 -1.00709 1.09119 -1.07829 1.01843 3.11671 -3.06386 0.07178 0.03136 -3.11619 3.10508 -0.06033 -0.03072 3.08706 -0.00001 -0.00003 -0.00004 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 -0.00003 0.00000 0.00015 0.00004 0.00001 0.00014 -0.00019 -0.00002 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00005 -0.00003 -0.00002 -0.00003 -0.00006 -0.00003 0.00014 0.00000 0.00004 -0.00004 0.00000 -0.00006 -0.00005 -0.00010 0.00001 -0.00011 0.00004 0.00006 -0.00012 0.00001 0.00004 -0.00003 -0.00007 0.00006 0.00007 0.00005 -0.00011 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00005 -0.00006 -0.00001 0.00004 -0.00003 -0.00002 -0.00007 0.00009 0.00059 0.00064 0.00073 0.00003 0.00008 0.00017 -0.00039 -0.00044 0.00015 0.00010 -0.00002 0.00003 0.00044 0.00048 -0.00006 0.00000 -0.00051 -0.00045 -0.00029 -0.00035 0.00031 0.00063 -0.00078 -0.00072 -0.00006 0.00000 0.00001 -0.00005 -0.00004 -0.00007 -0.00013 -0.00012 0.00000 -0.00006 -0.00005 -0.00004 -0.00004 -0.00005 0.00006 0.00006 0.00006 0.00006 0.00006 0.00005 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 0.00039 0.00022 0.00034 0.00017 -0.00034 -0.00067 -0.00017 -0.00050 0.00003 -0.00012 -0.00011 -0.00001 -0.00001 -0.00007 0.00000 -0.00001 -0.00006 -0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00005 0.00001 0.00018 0.00017 0.00009 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00004 0.00005 -0.00006 0.00004 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00007 -0.00004 0.00003 -0.00001 -0.00002 0.00005 -0.00006 0.00001 0.00089 0.00079 0.00080 -0.00046 -0.00056 -0.00056 -0.00158 -0.00159 -0.00023 -0.00025 0.00008 0.00009 -0.00005 -0.00004 0.00000 -0.00012 0.00013 0.00001 -0.00004 0.00008 0.00025 -0.00001 0.00014 0.00003 0.00006 -0.00006 -0.00014 -0.00005 -0.00004 -0.00012 -0.00003 -0.00002 -0.00009 0.00000 0.00001 0.00008 0.00007 0.00007 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 -0.00003 -0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00012 -0.00022 -0.00014 -0.00024 -0.00017 0.00010 -0.00007 0.00020 0.00009 -0.00017 -0.00014 -0.00001 0.00014 -0.00003 0.00001 0.00012 -0.00025 -0.00006 0.00000 0.00000 0.00006 -0.00007 0.00000 0.00001 0.00000 0.00002 -0.00005 0.00000 0.00000 -0.00007 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00032 0.00017 0.00013 -0.00003 0.00003 -0.00004 -0.00006 -0.00005 0.00002 -0.00010 0.00003 0.00002 -0.00011 0.00002 0.00007 -0.00004 -0.00006 0.00002 0.00012 -0.00001 -0.00007 0.00002 -0.00001 0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00012 -0.00010 0.00001 0.00003 -0.00004 0.00003 -0.00014 0.00010 0.00148 0.00144 0.00153 -0.00044 -0.00048 -0.00039 -0.00196 -0.00203 -0.00008 -0.00015 0.00006 0.00012 0.00039 0.00045 -0.00006 -0.00012 -0.00038 -0.00044 -0.00033 -0.00027 0.00056 0.00062 -0.00064 -0.00069 0.00000 -0.00006 -0.00013 -0.00010 -0.00008 -0.00019 -0.00016 -0.00014 -0.00010 -0.00007 -0.00004 0.00003 0.00002 0.00002 0.00010 0.00009 0.00009 0.00010 0.00009 0.00009 -0.00006 -0.00008 -0.00009 -0.00001 -0.00003 -0.00004 -0.00005 -0.00007 -0.00008 0.00027 -0.00001 0.00020 -0.00008 -0.00051 -0.00057 -0.00024 -0.00030 2.39664 2.78667 2.63427 1.92700 2.65737 2.66481 1.92740 2.49002 2.72153 2.62287 1.92107 1.92270 2.92840 2.92197 2.09392 2.09422 2.08947 2.09952 2.91737 2.09768 2.09624 2.61807 2.08959 2.08815 2.09004 2.77578 2.06531 2.18461 2.03941 1.99765 2.07929 2.08950 2.10335 2.08766 2.15408 2.01806 2.08592 1.96268 1.90084 1.91114 1.91454 1.91564 1.85587 2.00019 1.86926 1.92328 1.91388 1.91539 1.83397 1.96509 1.91128 1.90949 1.90976 1.91071 1.85421 2.03701 2.17664 2.06867 1.93723 1.94367 1.93835 1.88172 1.87781 1.88237 2.12297 2.10507 2.05512 2.17147 2.01595 2.09567 2.10159 2.14657 2.03477 1.18498 -2.97121 -0.98542 -1.56514 0.56186 2.54764 0.44100 -2.74627 -3.08388 0.01203 3.10826 0.00941 0.12497 -2.97389 -0.02060 3.13584 2.96141 -0.16534 -0.01106 3.11506 -3.11509 0.04972 -0.25979 2.89595 3.12254 -0.00491 -3.12964 1.05106 -0.95507 1.02764 -1.07485 -3.08097 -0.99506 -3.09755 1.17951 -3.13500 1.01939 -1.00626 -1.01690 3.13750 1.11184 1.01616 -1.11263 -3.13829 1.04971 -3.13678 -1.03850 -3.10382 -1.00712 1.09115 -1.07834 1.01836 3.11663 -3.06359 0.07177 0.03156 -3.11627 3.10457 -0.06090 -0.03096 3.08675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.005732 0.001256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.015391e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 10 10 10 11 11 13 7 9 20 9 12 24 12 13 12 26 27 7 8 14 15 16 17 10 18 19 11 21 22 23 13 25 1.2682 1.4747 1.3941 1.0197 1.4061 1.4102 1.0199 1.3176 1.4403 1.388 1.0166 1.0175 1.5496 1.5463 1.1081 1.1082 1.1057 1.111 1.5438 1.11 1.1093 1.3855 1.1058 1.105 1.106 1.4689 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 9 9 12 12 12 12 26 7 7 7 8 8 14 2 2 2 6 6 16 6 6 6 10 10 18 2 2 3 8 8 8 21 21 22 9 9 13 3 3 4 1 1 4 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 20 20 12 24 24 13 26 27 27 8 14 15 14 15 15 6 16 17 16 17 17 10 18 19 18 19 19 3 11 11 21 22 23 22 23 23 13 25 25 4 5 5 4 11 11 125.1507 116.8396 114.4496 119.1362 119.7179 120.5156 119.6174 123.4226 115.6254 119.5203 112.4516 108.909 109.5061 109.6939 109.7544 106.3362 114.6058 107.0999 110.189 109.6582 109.748 105.0774 112.5919 109.5056 109.406 109.4217 109.476 106.2395 116.7125 124.7101 118.5276 110.9941 111.364 111.0579 107.816 107.5904 107.853 121.6389 120.6049 117.7554 124.4154 115.5036 120.0756 120.4105 122.9974 116.578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 9 9 9 20 20 20 7 7 20 20 12 12 24 24 9 9 24 24 13 13 12 12 26 26 27 27 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 6 18 18 18 19 19 19 2 2 3 3 9 9 25 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 6 16 17 6 16 17 3 11 3 11 2 11 2 11 4 5 4 5 3 5 1 11 3 4 3 4 2 16 17 2 16 17 2 16 17 10 18 19 10 18 19 10 18 19 21 22 23 21 22 23 21 22 23 13 25 13 25 1 4 1 67.8092 -170.3199 -56.5482 -89.651 32.2198 145.9915 25.38 -157.2334 -176.689 0.6976 178.0869 0.532 7.138 -170.4169 -1.1768 179.6771 169.6981 -9.4481 -0.6144 178.4951 -178.5139 2.8132 -14.8487 165.9653 178.9081 -0.278 -179.3076 60.2269 -54.7168 58.8905 -61.5749 -176.5187 -57.0073 -177.4727 67.5835 -179.6242 58.4057 -57.6558 -58.2696 179.7604 63.6989 58.2159 -63.7541 -179.8156 60.1474 -179.7197 -59.4968 -177.835 -57.7021 62.5207 -61.7814 58.3515 178.5743 -175.5461 4.1125 1.7968 -178.5446 177.9079 -3.4567 -1.76 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.11179999999996 AuxInfo=1/0/N:10,8,6,7,11,9,13,12,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,12.2,13.1/rA:27O1NNN2NCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s2s3;s8;s9;s3s4s5;s1s4s11;s6;s6;s7;s7;s8;s8;s2;s10;s10;s10;s3;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.811876 0.000000 4.069532 2.425531 0.000000 2.294120 4.227140 2.421663 0.000000 4.682945 4.810978 2.400244 2.392179 0.000000 6.402792 2.524834 3.439512 5.481598 5.486043 0.000000 6.087409 1.485763 2.913762 5.148721 5.141451 1.536136 0.000000 7.873666 3.870520 4.585187 6.754219 6.334522 1.534072 2.532083 0.000000 3.604097 1.414611 1.419773 2.818374 3.693455 3.170599 2.523492 4.583218 0.000000 8.507826 5.053220 5.544020 7.453849 7.080742 2.529214 3.891461 1.526102 5.575427 0.000000 2.381869 2.436547 2.413116 2.459327 4.177754 4.222705 3.748983 5.719073 1.367422 6.550262 0.000000 3.478022 3.721290 1.439465 1.306167 1.423698 4.730185 4.348211 5.847929 2.438831 6.636424 2.761269 0.000000 1.207930 3.785944 2.863145 1.452202 3.730957 5.355806 4.988844 6.795668 2.481389 7.510246 1.462176 2.406423 0.000000 6.406841 2.772556 4.100178 5.867026 6.251983 1.108087 2.183554 2.175099 3.493949 2.760826 4.272768 5.326358 5.488596 0.000000 5.824606 2.788577 2.912089 4.747891 4.728452 1.108248 2.184741 2.177663 2.903553 2.758504 3.870471 4.010826 4.776977 1.760371 0.000000 6.902846 2.099819 3.940068 6.136484 6.159253 2.192031 1.116027 2.784412 3.406469 4.204337 4.523798 5.374760 5.858561 2.553649 3.113103 0.000000 6.384458 2.133651 2.683405 5.086733 4.600121 2.193485 1.112548 2.774844 2.810714 4.197315 4.164001 4.077926 5.213938 3.112069 2.570758 1.774405 0.000000 8.102091 4.162765 4.439095 6.702994 5.899562 2.179393 2.764856 1.107936 4.745365 2.166112 5.996875 5.645858 6.959229 3.095603 2.549045 3.110679 2.543180 0.000000 8.528044 4.152912 5.298558 7.538309 7.184007 2.178409 2.767937 1.108540 5.128636 2.166016 6.262533 6.648356 7.464587 2.539355 3.096946 2.555236 3.098069 1.768955 0.000000 4.888448 1.027068 3.311147 4.770898 5.689266 2.883833 2.109955 4.258186 2.052732 5.329569 2.576225 4.488849 4.034661 2.727016 3.276367 2.363698 2.998430 4.761712 4.399711 0.000000 8.562701 5.227900 6.017884 7.787190 7.723700 2.803122 4.227791 2.184984 5.813521 1.096629 6.634443 7.114904 7.655979 2.579784 3.121225 4.437090 4.773377 3.092494 2.536193 5.295725 0.000000 9.564920 5.980279 6.433229 8.412897 7.834659 3.489017 4.702881 2.177308 6.557139 1.096651 7.591234 7.521603 8.544004 3.771994 3.771061 4.884210 4.873580 2.502138 2.503276 6.285037 1.765422 0.000000 8.135689 5.234330 5.276587 6.980323 6.546772 2.802410 4.225468 2.185696 5.476802 1.096329 6.381763 6.188020 7.161752 3.125482 2.576595 4.778438 4.434544 2.539999 3.093097 5.597810 1.765711 1.766094 0.000000 5.071042 2.618146 1.019653 3.318941 2.575877 3.279467 2.630728 4.155698 2.122373 5.239488 3.324814 2.145407 3.865926 4.146369 2.898670 3.605124 2.038392 3.806326 4.831067 3.623416 5.856964 6.015103 5.045918 0.000000 2.631493 2.722674 3.417004 3.424248 5.262657 4.566325 4.116476 6.095218 2.154943 6.891908 1.086187 3.845110 2.158931 4.366213 4.382802 4.700289 4.737138 6.528614 6.514125 2.429465 6.814854 7.952343 6.825539 4.255921 0.000000 5.413042 5.026991 2.666130 3.142922 1.014471 5.221227 5.080346 5.874379 4.048159 6.504427 4.709538 2.074357 4.419400 6.063431 4.408645 6.118556 4.475278 5.353471 6.787341 5.941692 7.227246 7.181107 5.902554 2.604285 5.786549 0.000000 4.717365 5.690605 3.299220 2.523916 1.024068 6.430461 6.123579 7.302879 4.474948 7.970948 4.719383 2.050491 3.968617 7.144556 5.617469 7.145737 5.616012 6.878598 8.178172 6.514529 8.592026 8.727966 7.366398 3.583895 5.779111 1.676990 0.000000 1.2853912 0.3713548 0.3298699 -10.01981 -10.00116 -9.97383 -9.95961 -9.91334 -9.91179 -9.89375 -9.88794 -0.94833 -0.92679 -0.87897 -0.82839 -0.80139 -0.74472 -0.70684 -0.66268 -0.60283 -0.59792 -0.56700 -0.54442 -0.53224 -0.49730 -0.48076 -0.46270 -0.44433 -0.43189 -0.41918 -0.41411 -0.39420 -0.38560 -0.37495 -0.36344 -0.33686 -0.33057 -0.32873 -0.32599 -0.31601 -0.30702 -0.30117 -0.23937 -0.21472 -0.21018 -0.18389 -0.17750 -0.03682 -0.02936 0.01820 0.04017 0.05746 0.06949 0.08122 0.09321 0.10211 0.10817 0.11286 0.12366 0.13689 0.14005 0.14901 0.15026 0.16169 0.16561 0.17045 0.17398 0.18969 0.19496 0.20724 0.22125 0.22635 0.23053 0.25144 0.25680 0.25857 0.26076 0.27884 0.29205 0.30204 0.31762 0.32152 0.32864 0.34005 0.34584 0.35115 0.35768 0.37397 0.39050 0.39684 0.41339 0.41851 0.42570 0.43411 0.44705 0.45672 0.47338 0.48517 0.50098 0.52539 0.55054 0.55826 0.57893 0.59696 0.61287 0.62583 0.66634 0.68296 0.68702 0.71807 0.76134 0.78405 0.79715 0.80342 0.82734 0.83740 0.85431 0.86617 0.89756 0.91747 0.92329 0.95739 0.96373 0.97046 0.98978 1.00213 1.01956 1.03425 1.04858 1.07357 1.08974 1.09303 1.13304 1.15194 1.19029 1.24495 1.29778 1.32512 1.35789 1.44887 1.48119 1.53016 1.73415 22.32919 22.42107 22.47911 22.53137 22.56542 22.62894 22.65127 22.70677 31.42681 31.47710 31.52081 31.54534 41.59710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.70652 -14.06085 -14.03651 -14.02342 -13.97370 -10.01981 -10.00116 -9.97383 -9.95961 -9.91334 -9.91179 -9.89375 -9.88794 -0.94833 -0.92679 -0.87897 -0.82839 -0.80139 -0.74472 -0.70684 -0.66268 -0.60283 -0.59792 -0.56700 -0.54442 -0.53224 -0.49730 -0.48076 -0.46270 -0.44433 -0.43189 -0.41918 -0.41411 -0.39420 -0.38560 -0.37495 -0.36344 -0.33686 -0.33057 -0.32873 -0.32599 -0.31601 -0.30702 -0.30117 -0.23937 -0.21472 -0.21018 -0.18389 -0.17750 -0.03682 -0.02936 0.01820 0.04017 0.05746 0.06949 0.08122 0.09321 0.10211 0.10817 0.11286 0.12366 0.13689 0.14005 0.14901 0.15026 0.16169 0.16561 0.17045 0.17398 0.18969 0.19496 0.20724 0.22125 0.22635 0.23053 0.25144 0.25680 0.25857 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-0.11535 -0.03338 -0.14079 0.14136 -0.31915 -0.12351 -0.17694 -0.08635 -0.17919 0.14665 -0.01722 0.09331 -0.10033 -0.18781 0.41317 0.53585 -0.33776 0.07165 -0.02420 -0.04554 0.03678 -0.00608 -0.01720 -0.00993 -0.00767 -0.00714 0.01500 -0.03986 0.00336 0.00030 -0.00358 -0.00672 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13242 0.85925 0.97255 0.82536 1.12581 1.18332 1.10675 0.29606 0.31830 0.37722 1.15921 0.83110 0.82309 0.75772 0.95690 1.00712 1.12290 0.13611 0.18944 0.37166 1.15911 0.83119 0.82079 0.74810 1.03674 0.98342 1.10081 0.26059 0.16390 0.34835 1.15971 0.83038 0.88402 0.71312 1.05378 0.92391 0.97011 0.23969 -0.05176 0.30769 1.15926 0.83112 0.83559 0.76508 0.98316 0.99737 1.12253 0.18658 0.27006 0.45068 1.17429 0.81423 0.72637 0.59925 0.88234 0.90230 0.88109 0.08969 0.15900 0.10115 1.17435 0.81423 0.73050 0.65375 0.80951 0.89045 0.92171 0.10620 0.18035 0.17157 1.17428 0.81430 0.72406 0.60241 0.87370 0.89891 0.89137 0.09134 0.15963 0.10867 1.17444 0.81418 0.77646 0.19567 0.88216 0.85641 0.80040 0.00361 -0.02503 0.06019 1.17422 0.81435 0.72590 0.67761 0.91407 0.92166 0.88514 0.20710 0.22374 0.15672 1.17418 0.81422 0.73657 0.52132 0.88173 0.91708 0.89016 0.10892 0.19881 0.25400 1.17447 0.81443 0.78272 0.22517 0.82784 0.87282 0.81135 0.22066 -0.00293 0.17761 1.17448 0.81408 0.79286 0.24904 0.87921 0.84189 0.80247 0.14912 0.08300 0.18312 0.51221 0.28799 0.51238 0.26980 0.50993 0.25352 0.51602 0.29440 0.51441 0.29358 0.51379 0.28735 0.49727 0.20657 0.51402 0.26824 0.51452 0.26158 0.51425 0.26943 0.49238 0.19401 0.51142 0.24723 0.50221 0.20599 0.48897 0.17879 -8.7737 -4.2770 -0.9430 9.8061 -94.1094 -75.1443 -76.2706 -13.1394 0.9358 -10.2031 -12.2679 6.6971 5.5708 -13.1394 0.9358 -10.2031 -15.2930 -21.3902 10.0902 4.2458 -44.1319 -17.2583 22.7384 -8.0242 6.6522 -13.4670 -3609.7276 -713.5065 -496.6772 -274.7844 -90.6383 -184.0426 14.0973 -44.2633 54.4603 -746.2200 -643.9648 -154.6860 -23.5798 3.6709 -68.1674 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 0 168.11179999999996 AuxInfo=1/0/N:10,8,6,7,11,9,13,12,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,12.2,13.1/rA:27O1NNN2NCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s2s3;s8;s9;s3s4s5;s1s4s11;s6;s6;s7;s7;s8;s8;s2;s10;s10;s10;s3;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.864095 0.000000 4.095766 2.383905 0.000000 2.352028 4.232564 2.413486 0.000000 4.695287 4.749146 2.366564 2.344264 0.000000 6.582848 2.545422 3.481395 5.547635 5.362352 0.000000 6.169552 1.474735 2.926030 5.176426 5.086115 1.549609 0.000000 8.064489 3.906087 4.647405 6.826279 6.216436 1.546276 2.573409 0.000000 3.655261 1.394068 1.406146 2.843105 3.661192 3.257679 2.546670 4.678094 0.000000 8.773767 5.115274 5.640062 7.567502 6.944921 2.570708 3.952793 1.543833 5.713413 0.000000 2.407275 2.462217 2.399488 2.474922 4.140289 4.370931 3.804848 5.872626 1.385457 6.764163 0.000000 3.533359 3.678181 1.410171 1.317594 1.387995 4.710975 4.325619 5.838760 2.428319 6.652414 2.754470 0.000000 1.268202 3.799486 2.827838 1.440305 3.666457 5.473036 5.025565 6.917915 2.492421 7.695570 1.468884 2.384592 0.000000 6.611593 2.794354 4.132457 5.944154 6.121809 1.108056 2.177602 2.184844 3.579171 2.805342 4.438880 5.308626 5.631132 0.000000 6.026415 2.789837 2.952578 4.815083 4.559628 1.108206 2.185460 2.185736 2.998439 2.805926 4.033671 3.979793 4.906714 1.773891 0.000000 6.948998 2.087185 3.939545 6.148850 6.121156 2.185558 1.105699 2.821226 3.400564 4.253132 4.544197 5.347689 5.869437 2.518993 3.098415 0.000000 6.478864 2.130750 2.741806 5.142912 4.611496 2.190673 1.111008 2.781590 2.855854 4.232000 4.227816 4.099807 5.260646 3.097986 2.572692 1.759547 0.000000 8.259894 4.184156 4.496779 6.753998 5.788157 2.183896 2.805248 1.110044 4.823324 2.180667 6.120763 5.628608 7.048023 3.100311 2.543290 3.158326 2.553806 0.000000 8.693615 4.184920 5.344712 7.598578 7.083748 2.182039 2.797443 1.109281 5.202163 2.180800 6.392626 6.633765 7.568000 2.540050 3.099409 2.590619 3.081734 1.775220 0.000000 4.952295 1.019732 3.280438 4.795268 5.635169 3.074976 2.138374 4.437185 2.039617 5.582098 2.613571 4.461249 4.071825 2.971470 3.465999 2.329486 2.977237 4.887874 4.547915 0.000000 8.846214 5.288805 6.106949 7.909372 7.584498 2.838646 4.276540 2.197587 5.950274 1.105773 6.858609 7.131514 7.858687 2.621390 3.170183 4.466306 4.797923 3.107044 2.544384 5.571690 0.000000 9.830061 6.044788 6.532700 8.525680 7.705892 3.533977 4.769160 2.201679 6.693714 1.105009 7.802072 7.540163 8.726034 3.822348 3.820778 4.944823 4.906868 2.522930 2.527493 6.525463 1.786472 0.000000 8.408193 5.282444 5.369942 7.088788 6.378415 2.834624 4.278248 2.198571 5.612950 1.106008 6.595872 6.194963 7.347295 3.162906 2.617376 4.817920 4.473768 2.549862 3.107785 5.847871 1.784710 1.787082 0.000000 5.104107 2.567072 1.019930 3.313080 2.559085 3.229348 2.605784 4.128500 2.106994 5.227894 3.318908 2.118838 3.837926 4.091621 2.821106 3.592273 2.072264 3.783150 4.804925 3.571393 5.838679 6.010905 5.022294 0.000000 2.670447 2.744402 3.400691 3.458165 5.232770 4.724473 4.161328 6.259597 2.157727 7.127998 1.092927 3.846454 2.201671 4.554443 4.559102 4.702168 4.781383 6.658350 6.652378 2.465141 7.067507 8.185164 7.064242 4.242995 0.000000 5.602636 4.866736 2.603991 3.271087 1.016589 5.088375 4.902178 5.714572 4.000858 6.420010 4.743026 2.124710 4.500533 5.966821 4.310493 5.921309 4.284658 5.150751 6.599250 5.831719 7.169296 7.080204 5.851151 2.405530 5.822245 0.000000 4.759603 5.648878 3.275133 2.498292 1.017453 6.307205 6.074284 7.171147 4.464178 7.812213 4.707860 2.045304 3.934010 7.019127 5.449552 7.113284 5.626064 6.746647 8.066989 6.484407 8.435250 8.569497 7.169425 3.566452 5.780991 1.757259 0.000000 1.3212877 0.3634347 0.3207722 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5199 LenP2D= 17470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.96D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -606.324886627219 -605.421351081509 0.903535545710 -606.308513198709 -0.887162117200 -606.655696100179 -0.347182901470 -606.684339660068 -0.028643559889 -606.693873179012 -0.009533518943 -606.695642190479 -0.001769011467 -606.695745429083 -0.000103238604 -606.695772211826 -0.000026782743 -606.695775973093 -0.000003761267 -606.695621160211 0.000154812882 -606.695621334345 -0.000000174134 -606.695621364902 -0.000000030557 -606.695621450828 -0.000000085925 -606.695621467455 -0.000000016628 -606.695621468267 -0.000000000811 -606.695621468304 -0.000000000037 -606.695621468316 -0.000000000012 -606.695621468 18 6.040441513192e+02 -2.976950063075e+03 9.847596629925e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45184314e+00 -1.68270363e+00 -3.71005774e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.056715948 0.060290450 0.010005221 -0.000024776 -0.005435866 0.011057230 0.014568676 0.010076675 -0.000437615 0.003833279 -0.009613036 0.001785470 0.001569540 0.014775383 0.002705720 -0.000431772 -0.001292704 0.000915466 0.003337892 0.003006821 -0.009008184 -0.001687243 -0.000923725 -0.001140538 -0.017384362 -0.011591349 -0.007948286 -0.006200024 -0.001678312 0.003190634 0.014084793 0.009792600 0.005160313 -0.012634339 -0.006254058 -0.005816604 -0.052146266 -0.057816492 -0.006312266 -0.000554610 0.000434797 -0.002472357 0.000753271 -0.001690635 -0.000837947 0.002751287 -0.001527906 0.005359121 -0.001427516 0.002740158 -0.000079810 0.001096195 -0.000879770 0.000120794 0.000337106 0.000621837 -0.000634923 0.004708590 -0.002888024 -0.000944990 -0.000769067 0.006055906 -0.000985498 -0.005166930 -0.002892289 0.000985679 0.004411109 -0.001318471 0.004485046 0.001873996 -0.001577135 -0.000336016 -0.004150670 0.003121121 -0.004632443 -0.010952366 -0.006833151 0.000062443 0.003488257 0.003297175 -0.004245662 0.060290450 0.013852168 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -606.707611154338 -606.707621036533 -0.000009882195 -606.707620313660 0.000000722873 -606.707621164229 -0.000000850569 -606.707621179412 -0.000000015183 -606.707621184929 -0.000000005517 -606.707621185688 -0.000000000759 -606.707621185722 -0.000000000034 -606.707621185726 -0.000000000004 -606.707621186 9 6.038044602123e+02 -2.970581411864e+03 9.817615290645e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.693118 -14.062373 -14.037797 -14.028015 -13.969302 -10.021638 -10.000690 -9.967326 -9.963815 -9.915300 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0.829033 0.841999 0.858938 0.868224 0.894794 0.915106 0.921769 0.959140 0.963779 0.989518 0.996049 1.010710 1.032810 1.041512 1.066149 1.086471 1.093308 1.094357 1.136347 1.143055 1.176787 1.233474 1.291976 1.319535 1.354822 1.439697 1.470489 1.531051 1.746831 22.324589 22.425795 22.476000 22.524901 22.562195 22.620264 22.641618 22.699398 31.424745 31.472820 31.519865 31.550686 41.608459 29.117664 22.044533 22.046529 22.046473 22.045333 15.959527 15.958293 15.958368 15.959277 15.959049 15.957751 15.957671 15.953740 1.854157 2.449358 1.965649 2.006154 2.104270 1.419818 1.617826 1.580848 1.629864 1.555631 1.722110 1.254856 1.429538 1.480573 1.560032 1.597168 1.510405 1.107079 1.446450 1.289224 1.159808 1.067476 1.350552 1.136969 1.315405 1.156790 1.288829 1.780919 1.451972 1.864052 1.060610 1.764067 1.945420 1.868818 1.770290 2.375033 2.087436 1.848648 1.268296 1.291038 1.372704 0.995135 1.288439 1.874886 1.705047 1.091221 1.316114 1.275531 1.420470 1.213553 1.232675 1.713585 1.011947 1.435143 1.530690 1.963121 1.308713 1.311293 1.181280 1.612661 1.626450 1.835679 1.378982 1.535541 1.460499 1.332109 1.349229 1.623685 1.783441 1.307039 1.712278 1.485145 1.450836 1.676346 1.752031 1.772348 1.703234 2.328964 1.791113 2.211303 2.335794 2.049771 2.440306 2.489873 2.388177 2.383451 1.971268 2.164366 2.259613 2.184579 2.420599 3.158533 2.878497 2.290504 2.098343 2.042109 2.194001 2.377395 2.545649 2.681849 2.634943 2.615599 2.683938 2.781574 2.648141 2.793545 2.809124 2.928162 3.106520 2.871891 2.990624 3.043052 2.874131 2.478959 2.805123 2.736366 2.750309 2.566009 2.621988 2.558937 2.538557 2.683364 2.725069 2.606110 2.965377 3.020423 2.823062 3.461934 3.915412 3.490418 3.733821 5.188599 57.403334 57.400369 57.413954 57.397051 57.404229 57.389833 57.372384 57.393344 80.072230 80.073666 80.071939 80.071852 105.843384 6.038044602123D+02 PT1726.800S 2018-01-21T08:27:37.000+01:00 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 O N N N N C C C C C C C C H H H H H H H H H H H H H H -0.197027 -0.355254 -0.452986 -0.030651 -0.601438 -0.329708 -0.452616 -0.338661 0.461507 -0.700509 -0.496983 0.095848 0.030726 0.199802 0.217822 0.236553 0.189581 0.192007 0.198855 0.296159 0.217740 0.223907 0.216327 0.313605 0.241356 0.291798 0.332240 0.00000 -10.02164 -10.00069 -9.96733 -9.96382 -9.91530 -9.91522 -9.89875 -9.88678 -0.94306 -0.89751 -0.88188 -0.83176 -0.79802 -0.74263 -0.70401 -0.66209 -0.61058 -0.60089 -0.57184 -0.54376 -0.53894 -0.50666 -0.48393 -0.46190 -0.45254 -0.43460 -0.42365 -0.41297 -0.39961 -0.38704 -0.37154 -0.36340 -0.33785 -0.33122 -0.31527 -0.31329 -0.31067 -0.30990 -0.30260 -0.24097 -0.20695 -0.20019 -0.17558 -0.16267 -0.02957 -0.02216 0.00933 0.03951 0.05379 0.06779 0.07896 0.09529 0.10058 0.10393 0.11089 0.12465 0.13461 0.13995 0.14880 0.15217 0.15987 0.16449 0.16924 0.17555 0.18931 0.19688 0.21060 0.22099 0.22464 0.24050 0.24904 0.25489 0.25681 0.26213 0.27838 0.29204 0.29482 0.31245 0.32112 0.32701 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.69312 -14.06237 -14.03780 -14.02801 -13.96930 -10.02164 -10.00069 -9.96733 -9.96382 -9.91530 -9.91522 -9.89875 -9.88678 -0.94306 -0.89751 -0.88188 -0.83176 -0.79802 -0.74263 -0.70401 -0.66209 -0.61058 -0.60089 -0.57184 -0.54376 -0.53894 -0.50666 -0.48393 -0.46190 -0.45254 -0.43460 -0.42365 -0.41297 -0.39961 -0.38704 -0.37154 -0.36340 -0.33785 -0.33122 -0.31527 -0.31329 -0.31067 -0.30990 -0.30260 -0.24097 -0.20695 -0.20019 -0.17558 -0.16267 -0.02957 -0.02216 0.00933 0.03951 0.05379 0.06779 0.07896 0.09529 0.10058 0.10393 0.11089 0.12465 0.13461 0.13995 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-0.33318 0.19221 -0.02353 -0.26461 0.29080 0.09037 -1.37212 -0.65185 -0.11059 1.59466 -0.53437 0.01901 0.23188 -0.47926 -0.07665 0.03542 0.37186 0.35435 -0.07971 -0.05417 -0.23815 -0.06757 0.19786 0.25102 -0.03650 -0.10206 -0.20516 -0.21841 0.48512 -0.52203 -0.15138 0.10666 -0.09089 -0.04261 0.03184 -0.00612 -0.01879 -0.01113 -0.00643 -0.00633 0.01419 -0.03186 0.00782 0.00641 -0.00202 -0.01314 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13253 0.85918 0.97396 0.85582 1.10431 1.14936 1.11848 0.31580 0.34298 0.40487 1.15907 0.83126 0.81248 0.73012 0.96048 1.04575 1.11910 0.13161 0.24240 0.35549 1.15905 0.83123 0.82031 0.72818 1.04012 0.99329 1.11252 0.25299 0.17749 0.33880 1.15970 0.83040 0.88210 0.71684 1.03342 0.92093 0.99520 0.21254 -0.01697 0.30830 1.15906 0.83138 0.81821 0.73138 1.02180 0.99640 1.13838 0.24395 0.23890 0.45205 1.17431 0.81424 0.72660 0.60257 0.87584 0.90436 0.87511 0.09033 0.16342 0.10020 1.17434 0.81426 0.73033 0.64753 0.80737 0.89274 0.92495 0.09736 0.17825 0.16677 1.17430 0.81431 0.72370 0.61005 0.86897 0.89551 0.88704 0.09268 0.15761 0.11124 1.17442 0.81422 0.77683 0.17128 0.88514 0.85166 0.80798 -0.00544 -0.03266 0.08451 1.17426 0.81437 0.72475 0.68770 0.90668 0.91800 0.87716 0.20255 0.22443 0.15655 1.17422 0.81424 0.73630 0.53238 0.87803 0.90794 0.88423 0.09510 0.20046 0.26079 1.17443 0.81446 0.78394 0.16377 0.84533 0.87374 0.81362 0.20782 0.00664 0.16168 1.17454 0.81414 0.79055 0.27496 0.86609 0.83080 0.79195 0.14059 0.08407 0.19329 0.51200 0.28404 0.51267 0.27652 0.51366 0.25222 0.51665 0.29814 0.51377 0.29885 0.51346 0.28950 0.49659 0.19333 0.51033 0.27412 0.51089 0.26839 0.51043 0.27654 0.49470 0.19950 0.50857 0.25518 0.49458 0.20351 0.48395 0.16413 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N N C C C C C C C C H H H H H H H H H H H H H H -0.257298 -0.387752 -0.453974 -0.042463 -0.631507 -0.326983 -0.433897 -0.335427 0.472058 -0.686437 -0.483682 0.154577 0.039017 0.203956 0.210806 0.234117 0.185205 0.187375 0.197037 0.310082 0.215546 0.220720 0.213034 0.305799 0.236251 0.301910 0.351929 0.00000 -3.80974780e+00 -2.15702636e+00 -6.60206084e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.6834 -5.4826 -1.6781 11.2536 -99.2100 -72.4714 -75.7530 -15.1980 1.0037 -9.6046 -16.7319 10.0067 6.7251 -15.1980 1.0037 -9.6046 -43.9164 -40.6211 1.0813 3.5698 -52.0730 -15.5988 19.8502 -3.8194 5.6962 -10.6372 -3795.7096 -636.4288 -497.7757 -334.5911 -70.3977 -234.7908 33.9691 -18.1987 71.3841 -773.1689 -660.8494 -155.8622 -12.0292 9.3094 -79.1247 0 -606.7076212 6.207E-9 2.159E-5 -12.4397303,7.4397576,4.9999727,-11.2993152,0.746203,-7.1408103 C01 [X(C8H14N4O1)] -3.8097478 -2.1570264 -0.6602061 @ -0.000007226 -0.000008501 -0.000031487 -0.000027278 -0.000006067 0.000066702 -0.000007064 -0.000031620 0.000034987 0.000007914 0.000060160 -0.000014079 0.000004293 0.000020498 -0.000007622 -0.000030149 -0.000004166 0.000005158 0.000048882 -0.000007528 -0.000035354 0.000009462 0.000017968 0.000015816 0.000008420 0.000050816 -0.000043754 0.000012395 0.000012485 -0.000005894 -0.000043758 -0.000023360 -0.000040977 -0.000018610 -0.000024225 -0.000012030 0.000033028 -0.000060350 0.000022566 0.000005277 0.000005108 -0.000003182 0.000006886 0.000009248 -0.000000302 -0.000001065 -0.000007931 0.000005407 -0.000009804 -0.000019941 0.000008030 -0.000006100 0.000002173 0.000012759 -0.000002738 0.000000048 0.000005771 0.000006567 -0.000018051 -0.000016437 0.000002367 0.000014600 0.000001662 0.000000488 0.000017489 0.000012065 0.000000725 0.000018531 0.000007724 0.000000311 -0.000009165 -0.000004133 0.000016881 -0.000008269 -0.000014202 -0.000005164 0.000002090 0.000021325 -0.000004938 -0.000002037 0.000009484 168.11179999999996 AuxInfo=1/0/N:10,8,6,7,11,9,13,12,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,12.2,13.1/rA:27O1NNN2NCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s2s3;s8;s9;s3s4s5;s1s4s11;s6;s6;s7;s7;s8;s8;s2;s10;s10;s10;s3;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000243157 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.11179999999996 0 1 AuxInfo=1/0/N:10,8,6,7,11,9,13,12,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,12.2,13.1/rA:27O1NNN2NCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s2s3;s8;s9;s3s4s5;s1s4s11;s6;s6;s7;s7;s8;s8;s2;s10;s10;s10;s3;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8413.inp" -scrdir="/scratch/" chk=000243157-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 000243157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000303 0.000063 0.077394 0.032799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.655176e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 778.3078175426 158 368 158 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11179999999996 AuxInfo=1/0/N:10,8,6,7,11,9,13,12,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,12.2,13.1/rA:27O1NNN2NCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s2s3;s8;s9;s3s4s5;s1s4s11;s6;s6;s7;s7;s8;s8;s2;s10;s10;s10;s3;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.864095 0.000000 4.095766 2.383905 0.000000 2.352028 4.232564 2.413486 0.000000 4.695287 4.749145 2.366563 2.344264 0.000000 6.582848 2.545421 3.481395 5.547635 5.362351 0.000000 6.169552 1.474736 2.926030 5.176427 5.086115 1.549608 0.000000 8.064489 3.906087 4.647405 6.826279 6.216435 1.546277 2.573409 0.000000 3.655261 1.394068 1.406145 2.843104 3.661191 3.257679 2.546671 4.678094 0.000000 8.773767 5.115274 5.640062 7.567501 6.944920 2.570708 3.952793 1.543833 5.713413 0.000000 2.407274 2.462217 2.399488 2.474921 4.140288 4.370931 3.804849 5.872627 1.385457 6.764164 0.000000 3.533359 3.678181 1.410172 1.317593 1.387995 4.710975 4.325620 5.838760 2.428319 6.652414 2.754470 0.000000 1.268203 3.799485 2.827838 1.440305 3.666457 5.473036 5.025566 6.917915 2.492421 7.695570 1.468883 2.384592 0.000000 6.611593 2.794353 4.132456 5.944153 6.121808 1.108055 2.177601 2.184844 3.579171 2.805341 4.438880 5.308626 5.631131 0.000000 6.026416 2.789837 2.952578 4.815083 4.559628 1.108206 2.185460 2.185736 2.998439 2.805926 4.033671 3.979794 4.906714 1.773890 0.000000 6.948998 2.087186 3.939544 6.148850 6.121156 2.185558 1.105699 2.821227 3.400564 4.253131 4.544197 5.347690 5.869437 2.518994 3.098415 0.000000 6.478864 2.130750 2.741805 5.142911 4.611495 2.190672 1.111008 2.781590 2.855853 4.232000 4.227816 4.099808 5.260645 3.097985 2.572692 1.759547 0.000000 8.259894 4.184156 4.496779 6.753998 5.788157 2.183896 2.805247 1.110044 4.823324 2.180667 6.120763 5.628609 7.048023 3.100310 2.543289 3.158326 2.553806 0.000000 8.693615 4.184921 5.344711 7.598578 7.083747 2.182039 2.797443 1.109281 5.202163 2.180799 6.392626 6.633765 7.567999 2.540051 3.099408 2.590620 3.081734 1.775219 0.000000 4.952295 1.019732 3.280437 4.795267 5.635168 3.074976 2.138374 4.437186 2.039618 5.582098 2.613571 4.461249 4.071824 2.971470 3.466000 2.329486 2.977237 4.887874 4.547915 0.000000 8.846214 5.288805 6.106949 7.909371 7.584497 2.838647 4.276540 2.197587 5.950273 1.105773 6.858609 7.131513 7.858686 2.621390 3.170183 4.466306 4.797923 3.107044 2.544384 5.571691 0.000000 9.830061 6.044788 6.532700 8.525680 7.705892 3.533977 4.769160 2.201679 6.693714 1.105009 7.802072 7.540164 8.726034 3.822349 3.820778 4.944824 4.906869 2.522931 2.527493 6.525464 1.786472 0.000000 8.408193 5.282444 5.369942 7.088788 6.378415 2.834625 4.278248 2.198571 5.612950 1.106009 6.595873 6.194963 7.347294 3.162906 2.617376 4.817920 4.473768 2.549862 3.107785 5.847872 1.784710 1.787082 0.000000 5.104108 2.567073 1.019930 3.313079 2.559084 3.229349 2.605785 4.128500 2.106994 5.227895 3.318909 2.118839 3.837925 4.091621 2.821107 3.592274 2.072264 3.783150 4.804925 3.571393 5.838679 6.010906 5.022294 0.000000 2.670447 2.744402 3.400690 3.458164 5.232770 4.724473 4.161328 6.259598 2.157727 7.127998 1.092927 3.846454 2.201671 4.554444 4.559103 4.702168 4.781383 6.658350 6.652379 2.465142 7.067507 8.185165 7.064242 4.242995 0.000000 5.602636 4.866736 2.603991 3.271088 1.016589 5.088375 4.902179 5.714573 4.000858 6.420011 4.743026 2.124710 4.500533 5.966821 4.310494 5.921310 4.284658 5.150752 6.599250 5.831720 7.169296 7.080205 5.851151 2.405530 5.822245 0.000000 4.759604 5.648879 3.275134 2.498292 1.017454 6.307206 6.074285 7.171147 4.464179 7.812214 4.707861 2.045305 3.934010 7.019127 5.449552 7.113284 5.626064 6.746647 8.066989 6.484407 8.435251 8.569498 7.169425 3.566452 5.780991 1.757260 0.000000 C8H14N4O 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 0 168.11179999999996 AuxInfo=1/0/N:10,8,6,7,11,9,13,12,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,12.2,13.1/rA:27O1NNN2NCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s2s3;s8;s9;s3s4s5;s1s4s11;s6;s6;s7;s7;s8;s8;s2;s10;s10;s10;s3;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3212878 0.3634347 0.3207722 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5199 LenP2D= 17470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.96D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -606.333792271253 -605.357166487967 0.976625783286 -606.339126487596 -0.981959999629 -606.696512149940 -0.357385662345 -606.701730594595 -0.005218444655 -606.705894374280 -0.004163779684 -606.706620544842 -0.000726170563 -606.707393265431 -0.000772720589 -606.707567463659 -0.000174198227 -606.707587009636 -0.000019545977 -606.707591771182 -0.000004761546 -606.707632875104 -0.000041103922 -606.707632988179 -0.000000113075 -606.707633032574 -0.000000044395 -606.707633157351 -0.000000124778 -606.707633181469 -0.000000024118 -606.707633182841 -0.000000001372 -606.707633182977 -0.000000000136 -606.707633182996 -0.000000000019 -606.707633182995 0.000000000000 -606.707633183 20 6.038044804698e+02 -2.970581632856e+03 9.817617016609e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913408. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.36D-15 1.19D-09 XBig12= 3.18D+02 1.38D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.36D-15 1.19D-09 XBig12= 1.73D+02 1.97D+00. 81 vectors produced by pass 2 Test12= 6.36D-15 1.19D-09 XBig12= 6.73D-01 8.56D-02. 81 vectors produced by pass 3 Test12= 6.36D-15 1.19D-09 XBig12= 2.13D-04 1.16D-03. 46 vectors produced by pass 4 Test12= 6.36D-15 1.19D-09 XBig12= 1.52D-08 1.39D-05. 5 vectors produced by pass 5 Test12= 6.36D-15 1.19D-09 XBig12= 2.55D-12 2.42D-07. 2 vectors produced by pass 6 Test12= 6.36D-15 1.19D-09 XBig12= 6.26D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 377 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.907 6.743 124.565 -22.228 -6.867 83.547 291.430 37.289 226.125 -79.297 -29.944 147.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1085.700S 2018-01-21T08:32:15.000+01:00 -18.69311 -14.06237 -14.03779 -14.02801 -13.96929 -10.02163 -10.00068 -9.96732 -9.96382 -9.91530 -9.91522 -9.89876 -9.88677 -0.94306 -0.89751 -0.88188 -0.83176 -0.79801 -0.74263 -0.70401 -0.66209 -0.61058 -0.60089 -0.57184 -0.54376 -0.53894 -0.50666 -0.48393 -0.46190 -0.45253 -0.43460 -0.42365 -0.41297 -0.39961 -0.38704 -0.37154 -0.36340 -0.33785 -0.33122 -0.31526 -0.31329 -0.31067 -0.30990 -0.30260 -0.24096 -0.20695 -0.20019 -0.17558 -0.16267 -0.02956 -0.02216 0.00933 0.03951 0.05379 0.06780 0.07896 0.09530 0.10058 0.10394 0.11089 0.12465 0.13461 0.13996 0.14880 0.15219 0.15988 0.16450 0.16924 0.17555 0.18932 0.19691 0.21061 0.22099 0.22464 0.24055 0.24906 0.25493 0.25681 0.26210 0.27841 0.29204 0.29483 0.31241 0.32113 0.32705 0.33103 0.34799 0.34869 0.35504 0.37562 0.38836 0.39572 0.40584 0.41236 0.42334 0.43205 0.43820 0.44467 0.46219 0.47819 0.49656 0.52102 0.53433 0.55941 0.56410 0.58184 0.61199 0.65476 0.68531 0.69032 0.70633 0.72986 0.76809 0.78931 0.80016 0.80727 0.82904 0.84202 0.85895 0.86823 0.89480 0.91511 0.92177 0.95914 0.96377 0.98951 0.99605 1.01072 1.03283 1.04152 1.06616 1.08647 1.09332 1.09438 1.13636 1.14306 1.17679 1.23347 1.29199 1.31953 1.35483 1.43969 1.47050 1.53111 1.74684 22.32459 22.42580 22.47600 22.52491 22.56220 22.62026 22.64162 22.69940 31.42475 31.47282 31.51987 31.55069 41.60846 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N N C C C C C C C C H H H H H H H H H H H H H H -0.257302 -0.387805 -0.453802 -0.042486 -0.631473 -0.326862 -0.434011 -0.335413 0.472084 -0.686473 -0.483579 0.154459 0.038952 0.203940 0.210783 0.234151 0.185227 0.187373 0.197028 0.310083 0.215543 0.220726 0.213039 0.305801 0.236186 0.301902 0.351928 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N N C C C C C C C C -0.257302 -0.077722 -0.148001 -0.042486 0.022357 0.087861 -0.014633 0.048988 0.472084 -0.037164 -0.247392 0.154459 0.038952 0.00000 4.03313968e+00 1.14343784e+00 -1.42475284e+00 1.58906639e+02 6.74281834e+00 1.24564942e+02 -2.22276103e+01 -6.86654238e+00 8.35467739e+01 -3.9302 -0.0005 -0.0005 0.0006 3.8536 16.0399 21.4222 35.6394 69.6856 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3809 35.5745 69.6182 110.9625 118.6670 151.6891 187.8341 191.3277 200.1930 215.8324 229.1294 301.4255 340.3438 390.8157 464.4403 470.3107 484.4409 492.6437 532.2931 544.1047 595.2223 611.9014 643.0211 681.7740 724.9032 733.3304 790.7124 815.2914 859.8003 899.1953 923.1922 951.3489 988.0137 1013.4172 1062.9118 1067.3434 1104.8583 1111.3536 1153.7882 1216.8705 1224.7988 1246.8584 1269.1046 1283.1155 1291.0264 1304.5827 1342.0774 1358.9066 1393.6368 1413.1997 1424.3905 1468.3074 1473.3727 1475.9458 1479.8188 1486.1698 1495.6800 1575.8297 1597.2974 1633.6601 1663.3975 2951.7235 2961.5095 2977.5895 2982.9887 3004.4226 3030.9464 3055.0936 3074.6520 3078.5391 3175.2964 3547.2461 3556.1404 3573.0535 3700.2266 5.1001 4.1536 1.5158 2.5900 3.0833 3.9743 3.3053 2.1914 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