Gaussian 09 GINC-KIMIK2079 CBGUSER 000261740 EM64L-G09RevD.01 8-Mar-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 324.2095999999998 0 1 AuxInfo=1/0/N:10,11,21,22,18,19,12,15,23,14,13,16,17,20,25,24,9,4,6,5,7,8,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,22.2,23.1,25.1/rA:41O1OO1NN2N2NN2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s4s10;s5s11;s4;s6s13;s5;s6s7s16;s14;s14;s1s8s16;s18;s19;s21s22;s7s8s9;s2s3s23;s10;s10;s11;s11;s12;s12;s4;s15;s18;s19;s7;s21;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10424.inp" -scrdir="/scratch/" chk=000261740.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261740 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 14 14 15 16 16 18 18 19 19 21 21 22 22 23 20 25 41 25 12 14 32 13 16 15 17 17 24 36 20 24 24 39 40 11 12 26 27 13 28 29 30 31 15 18 19 33 17 20 21 34 22 35 23 37 23 38 25 1.2003 1.3886 0.9921 1.2133 1.4774 1.3914 1.0265 1.3512 1.3552 1.3448 1.3776 1.4076 1.43 1.0219 1.4271 1.3199 1.4051 1.022 1.0111 1.534 1.5413 1.1074 1.111 1.5021 1.1159 1.11 1.1151 1.1152 1.4311 1.4251 1.4195 1.0985 1.4241 1.5155 1.3827 1.0881 1.387 1.085 1.4125 1.0951 1.4071 1.0948 1.4598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 25 12 12 14 13 15 17 17 24 20 24 24 39 11 11 11 12 12 26 10 10 10 13 13 28 4 4 4 10 10 30 5 5 11 4 4 18 6 6 13 5 5 17 6 6 7 14 14 21 14 14 22 1 1 8 18 18 23 19 19 23 21 21 22 7 7 8 2 2 3 2 4 4 4 5 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 41 14 32 32 16 17 24 36 36 24 39 40 40 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 11 15 15 18 19 19 13 33 33 17 20 20 7 16 16 21 34 34 22 35 35 8 16 16 23 37 37 23 38 38 22 25 25 8 9 9 3 23 23 111.7189 122.4448 114.3662 118.153 118.3237 116.6277 117.3155 118.9347 123.2155 123.8006 114.8787 118.4476 113.213 114.0637 110.1649 108.2883 108.7538 109.3507 105.9004 112.6607 109.4558 109.636 109.6482 110.1688 104.9864 114.0649 109.5139 107.1617 109.3485 110.1394 106.3119 117.6979 120.8295 121.4725 118.0967 122.3412 119.4805 121.9966 116.7257 121.2776 120.5593 119.1131 120.3272 117.6297 121.6602 120.7076 119.8789 120.0092 120.1068 119.7773 120.4033 119.809 120.9931 125.0418 113.9563 120.5783 120.4715 118.9498 120.7419 120.258 118.9999 119.5387 118.6569 121.8043 123.7565 115.5641 120.619 117.8956 111.9943 130.1098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 41 41 14 14 14 32 32 32 12 12 32 32 16 16 13 13 17 17 15 15 24 24 36 36 17 17 36 36 24 24 20 20 39 39 40 40 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 28 28 29 29 5 5 11 11 4 4 19 19 4 4 18 18 5 5 20 20 5 5 17 17 14 14 34 34 14 14 35 35 18 18 37 37 19 19 38 38 21 21 22 22 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 12 12 12 12 12 12 14 14 14 14 13 13 16 16 15 15 17 17 17 17 17 17 24 24 24 24 20 20 24 24 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 3 23 10 30 31 10 30 31 18 19 18 19 11 15 17 20 13 33 7 16 6 16 6 16 8 9 8 9 1 16 7 9 7 8 7 8 13 28 29 13 28 29 13 28 29 4 30 31 4 30 31 4 30 31 5 15 5 15 5 15 6 33 6 33 21 34 21 34 22 35 22 35 6 7 6 7 1 8 1 8 23 37 23 37 23 38 23 38 22 25 22 25 21 25 21 25 2 3 2 3 0.3827 -179.772 -71.0001 51.9036 166.821 83.381 -153.7152 -38.7979 167.2139 -16.0909 13.7473 -169.5575 179.7467 -0.105 -0.3836 179.8355 -0.3231 179.7974 -179.6018 -0.1736 -178.1895 2.3767 -6.3002 174.266 -4.455 172.7243 -175.9678 1.2115 179.2461 -1.7835 4.2606 -172.7825 176.0593 -6.6658 37.8682 -144.8569 -58.4727 63.7982 178.4574 64.1487 -173.5804 -58.9212 179.537 -58.1921 56.4671 -52.6097 -175.6034 67.9195 -175.9988 61.0075 -55.4696 68.7943 -54.1994 -170.6765 90.8672 -89.2821 -31.2952 148.5555 -146.3608 33.4899 0.4842 -179.6417 -179.3619 0.5122 176.3001 -2.8741 -0.4925 -179.6667 -176.1424 2.6802 0.5086 179.3312 0.5463 179.957 -179.6755 -0.2649 -1.4707 179.6073 178.7479 -0.174 0.5276 -179.7173 179.701 -0.544 -0.5633 179.6001 -179.3929 0.7705 -0.5734 179.5623 179.6679 -0.1964 0.5913 -179.5489 -179.5701 0.2898 179.9125 -0.2663 0.0514 179.8727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 12988 LenP2D= 40698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.42D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00293 0.00503 0.00707 0.01029 0.01078 0.01298 0.01409 0.01455 0.01482 0.01615 0.01636 0.01734 0.01748 0.01800 0.01836 0.01842 0.01875 0.01922 0.01957 0.01987 0.02019 0.02025 0.02084 0.02097 0.02107 0.02153 0.02169 0.02297 0.02739 0.03452 0.03857 0.04590 0.05090 0.05326 0.05495 0.05782 0.06232 0.08550 0.09705 0.09830 0.12720 0.13083 0.14177 0.15543 0.15856 0.15998 0.16000 0.16002 0.16007 0.16015 0.16025 0.16032 0.16240 0.21733 0.22015 0.22062 0.22606 0.22694 0.23238 0.23556 0.23937 0.24201 0.24682 0.24881 0.24998 0.25000 0.25000 0.25060 0.25130 0.25291 0.26537 0.27383 0.28081 0.28839 0.30245 0.32020 0.32062 0.32140 0.32444 0.32503 0.32597 0.32910 0.33857 0.34230 0.34275 0.35029 0.35046 0.35438 0.36762 0.37297 0.39059 0.39799 0.39900 0.40798 0.40858 0.43303 0.43446 0.43532 0.43663 0.44000 0.44048 0.44647 0.45900 0.46136 0.47548 0.47633 0.47697 0.48853 0.50032 0.51190 0.52902 0.54970 0.55679 0.59222 0.85172 1.00524 RFO step: Lambda=-1.10858133D-06. 1 2 3 0.00192401 0.00000278 0.00000000 0.00000148 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.38324 2.67888 1.87887 2.38295 2.76446 2.61339 1.94213 2.58841 2.56837 2.57285 2.57493 2.63703 2.65045 1.93528 2.67093 2.51505 2.59915 1.92423 1.92163 2.94635 2.94250 2.09497 2.09119 2.85832 2.08979 2.08935 2.09158 2.08589 2.69750 2.71319 2.70877 2.06866 2.69529 2.85487 2.64074 2.07229 2.65054 2.06855 2.69477 2.06973 2.68626 2.06766 2.77674 1.87463 2.19473 1.99938 2.08321 2.07391 2.02163 2.08285 2.04507 2.15526 2.11900 2.02736 2.16275 2.09304 1.99482 1.92338 1.86858 1.88746 1.91758 1.86818 2.00545 1.88093 1.90008 1.88252 1.91378 1.87675 2.00546 1.92222 1.86704 1.89911 1.90558 1.85872 2.04871 2.08801 2.14636 2.08003 2.14026 2.06288 2.14482 2.03064 2.10771 2.09240 2.09407 2.09671 2.06207 2.14552 2.07560 2.10674 2.07627 2.10009 2.10395 2.09857 2.08067 2.13929 2.12364 2.02025 2.11070 2.10586 2.06661 2.11213 2.09745 2.07359 2.06993 2.07417 2.13908 2.17169 2.03705 2.07445 2.09834 1.97245 2.21240 0.00320 -3.13523 -1.42532 0.72649 2.73970 1.59861 -2.53277 -0.51956 3.12117 -0.02634 0.10240 -3.04511 3.12396 -0.00266 -0.00758 3.13121 -0.00317 -3.14037 3.13387 -0.00761 -3.13952 0.00197 -0.00110 3.14038 -0.01201 3.12999 3.13298 -0.00821 -3.12261 0.01612 0.00193 -3.14008 3.14108 -0.00013 -0.01076 3.13122 -0.94473 1.15413 -3.09846 1.18484 -2.99948 -0.96889 -3.07247 -0.97361 1.05698 -0.82278 -2.98686 1.27425 -2.97189 1.14721 -0.87486 1.27788 -0.88620 -2.90827 1.24938 -1.90773 -0.84860 2.27747 -2.88739 0.23869 0.00852 -3.13764 -3.11722 0.01980 3.13934 0.01080 0.00341 -3.12513 -3.13381 0.00597 0.00192 -3.14149 0.01341 -3.12807 -3.12538 0.01633 -0.02518 3.11925 3.11361 -0.02515 -0.00318 -3.13967 3.12518 -0.01131 -0.00755 3.13880 3.13584 -0.00099 -0.00234 3.14046 3.13426 -0.00612 0.00772 -3.13513 -3.13857 0.00176 3.13820 0.00002 -0.00213 -3.14031 -0.00005 -0.00012 -0.00005 -0.00015 -0.00005 0.00013 -0.00010 -0.00010 0.00001 -0.00004 0.00000 0.00013 0.00009 -0.00003 -0.00002 0.00015 -0.00013 -0.00007 -0.00012 0.00001 0.00005 -0.00004 0.00002 -0.00005 0.00000 0.00002 0.00004 0.00001 -0.00003 -0.00001 -0.00010 0.00000 0.00009 0.00003 -0.00006 -0.00003 -0.00003 -0.00004 -0.00005 0.00000 -0.00002 -0.00001 -0.00015 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00005 0.00006 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00016 -0.00004 -0.00006 -0.00006 -0.00003 0.00003 -0.00009 0.00006 -0.00004 0.00003 0.00008 -0.00004 0.00012 -0.00002 -0.00009 -0.00006 0.00005 0.00000 -0.00006 0.00009 -0.00003 -0.00005 0.00004 0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00008 -0.00004 -0.00005 0.00000 0.00006 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00003 -0.00006 0.00002 0.00004 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00005 -0.00004 -0.00003 0.00003 0.00000 -0.00005 -0.00001 0.00005 0.00010 -0.00011 0.00004 0.00004 -0.00002 0.00005 0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 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0.00054 0.00105 -0.00013 0.00037 -0.00085 -0.00075 0.00006 0.00016 0.00091 0.00064 -0.00004 -0.00030 0.00089 0.00051 0.00202 0.00164 -0.00171 -0.00179 -0.00284 -0.00292 -0.00007 -0.00003 -0.00017 -0.00013 0.00002 -0.00005 0.00029 0.00022 0.00005 0.00008 0.00001 0.00004 -0.00003 -0.00005 0.00004 0.00001 0.00037 -0.00056 0.00040 -0.00053 -0.00010 -0.00013 -0.00007 -0.00010 0.00003 0.00026 -0.00012 -0.00019 0.00008 -0.00012 0.00008 0.00015 0.00023 -0.00004 0.00013 0.00005 -0.00009 -0.00008 -0.00013 -0.00012 0.00007 -0.00008 0.00004 -0.00014 -0.00004 0.00007 0.00005 0.00006 0.00000 -0.00002 -0.00013 0.00002 0.00013 0.00006 -0.00005 -0.00006 -0.00001 -0.00007 -0.00010 0.00000 -0.00004 -0.00004 -0.00024 0.00006 -0.00008 0.00012 -0.00024 -0.00008 0.00007 -0.00016 0.00031 -0.00015 0.00012 0.00012 -0.00009 -0.00002 -0.00011 0.00000 0.00001 -0.00003 0.00010 0.00004 -0.00055 0.00027 -0.00004 0.00014 0.00044 -0.00025 0.00015 0.00001 -0.00038 0.00001 0.00035 -0.00017 -0.00008 0.00025 -0.00017 -0.00020 0.00018 0.00002 -0.00016 0.00009 0.00006 -0.00007 0.00018 -0.00011 -0.00018 -0.00001 0.00018 0.00005 0.00000 -0.00005 -0.00008 0.00002 0.00006 -0.00018 0.00020 -0.00002 -0.00004 0.00005 0.00000 0.00008 -0.00003 -0.00006 -0.00002 0.00011 -0.00009 -0.00005 -0.00009 0.00013 -0.00008 -0.00007 0.00015 0.00181 -0.00192 0.00167 0.00180 0.00140 -0.00037 -0.00024 -0.00064 -0.00100 -0.00165 0.00110 0.00045 -0.00028 0.00010 0.00000 -0.00104 0.00059 -0.00025 -0.00034 -0.00048 0.00018 0.00031 0.00053 0.00067 -0.00157 0.00081 -0.00195 0.00043 0.00071 0.00024 0.00125 -0.00118 -0.00214 0.00011 -0.00096 0.00129 -0.00040 -0.00038 -0.00055 -0.00051 -0.00049 -0.00066 -0.00046 -0.00044 -0.00061 -0.00017 -0.00030 -0.00030 -0.00007 -0.00021 -0.00020 -0.00016 -0.00029 -0.00029 0.00352 0.00313 0.00343 0.00304 0.00341 0.00302 -0.00042 0.00046 -0.00001 0.00086 -0.00067 -0.00058 -0.00004 0.00005 0.00068 0.00042 0.00003 -0.00023 0.00020 0.00006 0.00124 0.00110 -0.00081 -0.00034 -0.00185 -0.00139 -0.00004 0.00004 -0.00013 -0.00005 0.00005 -0.00008 0.00031 0.00018 0.00012 0.00013 0.00005 0.00005 -0.00013 -0.00013 0.00000 0.00000 0.00195 -0.00207 0.00196 -0.00207 2.38314 2.67875 1.87880 2.38284 2.76449 2.61364 1.94201 2.58822 2.56844 2.57273 2.57501 2.63717 2.65068 1.93524 2.67106 2.51510 2.59906 1.92414 1.92150 2.94623 2.94257 2.09489 2.09123 2.85819 2.08975 2.08942 2.09163 2.08595 2.69750 2.71318 2.70863 2.06868 2.69542 2.85493 2.64069 2.07223 2.65053 2.06848 2.69467 2.06973 2.68622 2.06762 2.77650 1.87468 2.19464 1.99950 2.08297 2.07383 2.02169 2.08270 2.04538 2.15511 2.11911 2.02747 2.16266 2.09302 1.99471 1.92338 1.86859 1.88743 1.91767 1.86822 2.00489 1.88120 1.90004 1.88266 1.91421 1.87650 2.00561 1.92223 1.86666 1.89912 1.90593 1.85855 2.04863 2.08826 2.14619 2.07983 2.14044 2.06290 2.14467 2.03073 2.10778 2.09233 2.09426 2.09660 2.06189 2.14552 2.07578 2.10679 2.07627 2.10004 2.10386 2.09859 2.08073 2.13911 2.12383 2.02023 2.11066 2.10591 2.06661 2.11222 2.09743 2.07353 2.06991 2.07428 2.13899 2.17164 2.03696 2.07458 2.09826 1.97238 2.21254 0.00501 -3.13715 -1.42365 0.72829 2.74110 1.59824 -2.53301 -0.52020 3.12017 -0.02800 0.10351 -3.04466 3.12368 -0.00256 -0.00758 3.13017 -0.00258 -3.14062 3.13353 -0.00809 -3.13934 0.00228 -0.00057 3.14105 -0.01358 3.13080 3.13103 -0.00778 -3.12189 0.01637 0.00318 -3.14126 3.13894 -0.00002 -0.01171 3.13251 -0.94513 1.15375 -3.09901 1.18433 -2.99998 -0.96955 -3.07294 -0.97405 1.05637 -0.82294 -2.98716 1.27396 -2.97197 1.14700 -0.87507 1.27772 -0.88649 -2.90856 1.25290 -1.90460 -0.84517 2.28051 -2.88398 0.24170 0.00811 -3.13718 -3.11723 0.02066 3.13868 0.01023 0.00337 -3.12508 -3.13312 0.00639 0.00195 3.14147 0.01361 -3.12801 -3.12413 0.01743 -0.02599 3.11890 3.11175 -0.02654 -0.00322 -3.13963 3.12505 -0.01136 -0.00750 3.13872 3.13615 -0.00082 -0.00222 3.14059 3.13431 -0.00607 0.00759 -3.13527 -3.13856 0.00176 3.14015 -0.00206 -0.00017 3.14081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000049 0.008163 0.001925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.759422e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 14 14 15 16 16 18 18 19 19 21 21 22 22 23 20 25 41 25 12 14 32 13 16 15 17 17 24 36 20 24 24 39 40 11 12 26 27 13 28 29 30 31 15 18 19 33 17 20 21 34 22 35 23 37 23 38 25 1.2612 1.4176 0.9943 1.261 1.4629 1.3829 1.0277 1.3697 1.3591 1.3615 1.3626 1.3955 1.4026 1.0241 1.4134 1.3309 1.3754 1.0183 1.0169 1.5591 1.5571 1.1086 1.1066 1.5126 1.1059 1.1056 1.1068 1.1038 1.4275 1.4358 1.4334 1.0947 1.4263 1.5107 1.3974 1.0966 1.4026 1.0946 1.426 1.0953 1.4215 1.0942 1.4694 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 25 12 12 14 13 15 17 17 24 20 24 24 39 11 11 11 12 12 26 10 10 10 13 13 28 4 4 4 10 10 30 5 5 11 4 4 18 6 6 13 5 5 17 6 6 7 14 14 21 14 14 22 1 1 8 18 18 23 19 19 23 21 21 22 7 7 8 2 2 3 2 4 4 4 5 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 41 14 32 32 16 17 24 36 36 24 39 40 40 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 11 15 15 18 19 19 13 33 33 17 20 20 7 16 16 21 34 34 22 35 35 8 16 16 23 37 37 23 38 38 22 25 25 8 9 9 3 23 23 107.4081 125.7485 114.5562 119.3591 118.8262 115.8308 119.3387 117.1737 123.4874 121.4097 116.1589 123.9163 119.9222 114.2945 110.2013 107.0618 108.1435 109.869 107.0388 114.9036 107.7694 108.8668 107.8604 109.6514 107.5299 114.9041 110.1351 106.9733 108.8108 109.1814 106.4966 117.3827 119.6342 122.9772 119.1768 122.6279 118.1945 122.8894 116.3471 120.763 119.8855 119.9816 120.1327 118.1476 122.9294 118.9229 120.7076 118.9616 120.3266 120.5473 120.2391 119.2135 122.5724 121.6754 115.752 120.9344 120.6567 118.4083 121.0162 120.1753 118.808 118.5985 118.8413 122.5602 124.4286 116.7142 118.8572 120.2258 113.0128 126.7611 -DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 41 41 14 14 14 32 32 32 12 12 32 32 16 16 13 13 17 17 15 15 24 24 36 36 17 17 36 36 24 24 20 20 39 39 40 40 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 28 28 29 29 5 5 11 11 4 4 19 19 4 4 18 18 5 5 20 20 5 5 17 17 14 14 34 34 14 14 35 35 18 18 37 37 19 19 38 38 21 21 22 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 25 25 12 12 12 12 12 12 14 14 14 14 13 13 16 16 15 15 17 17 17 17 17 17 24 24 24 24 20 20 24 24 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 3 23 10 30 31 10 30 31 18 19 18 19 11 15 17 20 13 33 7 16 6 16 6 16 8 9 8 9 1 16 7 9 7 8 7 8 13 28 29 13 28 29 13 28 29 4 30 31 4 30 31 4 30 31 5 15 5 15 5 15 6 33 6 33 21 34 21 34 22 35 22 35 6 7 6 7 1 8 1 8 23 37 23 37 23 38 23 38 22 25 22 25 21 25 21 25 2 3 2 0.1833 -179.6357 -81.6645 41.6246 156.9732 91.5937 -145.1172 -29.7686 178.83 -1.5093 5.8671 -174.4721 178.9897 -0.1524 -0.4345 179.4052 -0.1815 -179.9301 179.5576 -0.4359 -179.881 0.1128 -0.0632 179.9307 -0.688 179.3353 179.5063 -0.4703 -178.9121 0.9239 0.1105 -179.9133 179.9707 -0.0073 -0.6163 179.4057 -54.1289 66.1271 -177.5284 67.8864 -171.8577 -55.5131 -176.0398 -55.7838 60.5607 -47.1417 -171.1346 73.0093 -170.2769 65.7302 -50.1259 73.2171 -50.7757 -166.6319 71.5843 -109.3046 -48.6214 130.4896 -165.4352 13.6758 0.4884 -179.7737 -178.6035 1.1344 179.8711 0.6191 0.1953 -179.0567 -179.554 0.3421 0.1099 180.006 0.7685 -179.2251 -179.071 0.9355 -1.4427 178.7197 178.3966 -1.4409 -0.1822 -179.8898 179.0596 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2095999999998 AuxInfo=1/0/N:10,11,21,22,18,19,12,15,23,14,13,16,17,20,25,24,9,4,6,5,7,8,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,22.2,23.1,25.1/rA:41O1OO1NN2N2NN2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s4s10;s5s11;s4;s6s13;s5;s6s7s16;s14;s14;s1s8s16;s18;s19;s21s22;s7s8s9;s2s3s23;s10;s10;s11;s11;s12;s12;s4;s15;s18;s19;s7;s21;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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2.195548 3.500188 3.297184 4.530527 5.442816 6.132979 4.572871 3.115048 6.444624 5.420172 4.275534 5.318605 8.169065 6.617337 1.781168 0.000000 5.005517 7.485922 7.589373 2.753603 2.655855 4.477391 6.046401 6.284835 8.035842 2.169394 1.105868 2.889845 2.129977 3.323826 3.329974 3.955537 4.687736 4.015943 3.982579 4.996599 5.058208 5.038231 5.518239 6.677605 6.837560 3.091390 2.430951 0.000000 6.143769 8.705159 9.110219 4.065710 3.367031 4.032670 6.110009 6.962811 8.353905 2.183626 1.105635 3.551823 2.152919 4.786119 2.679159 4.489703 4.734630 5.697849 5.144391 5.833675 6.705059 6.251008 6.968602 7.048072 8.256778 2.496410 2.479803 1.783796 0.000000 5.373344 6.879264 7.586271 2.116562 4.112954 6.209690 7.316015 7.022156 8.958511 2.181980 3.548189 1.106818 4.160242 2.761923 5.305625 5.178711 6.127859 4.144295 2.785698 5.736425 5.141232 4.133860 5.161018 7.656162 6.552571 2.530652 2.458928 3.820789 4.351528 0.000000 4.012341 8.189580 8.511449 2.073936 2.641593 4.653397 5.568292 5.361773 7.210798 2.184577 2.966551 1.103806 2.914661 3.358477 3.973463 3.518029 4.432792 4.480005 4.018674 4.139186 5.754750 5.408801 6.166845 5.913936 7.628374 2.432827 3.090669 3.426869 3.915856 1.771233 0.000000 2.949668 7.131708 6.914244 1.027733 2.293249 5.117713 5.708391 4.932974 7.117561 3.069603 3.108507 2.108534 3.114930 2.088647 4.486161 3.286579 4.604603 2.613653 3.389144 3.524493 4.004812 4.549447 4.817644 5.788664 6.256882 3.936639 3.643231 2.791125 4.203214 2.950405 2.273556 0.000000 6.119041 11.021843 11.247320 5.507639 3.412107 2.091633 4.453614 6.053411 6.818266 3.846730 2.829851 4.850110 2.198750 6.588587 1.094690 3.826002 3.291100 7.418628 7.210172 5.335849 8.617196 8.446026 9.101570 5.687423 10.462165 3.641835 4.590759 3.669336 2.484539 5.733336 4.619650 5.297087 0.000000 3.971308 5.844528 4.987958 2.652603 4.318055 7.109270 7.444440 6.210525 8.491968 4.968154 4.893174 4.115206 5.141194 2.188321 6.508198 5.119321 6.487954 1.096608 3.454176 4.926718 2.168607 3.921721 3.451400 7.270551 4.660619 5.993202 5.121939 4.108580 5.852237 4.629167 4.552489 2.390904 7.282642 0.000000 6.621599 4.816743 5.847362 2.739119 5.398383 7.703966 8.961794 8.559680 10.637266 3.108054 4.248646 2.701155 5.344771 2.198474 6.616445 6.646252 7.690134 3.461308 1.094629 7.174417 3.921834 2.159675 3.442394 9.291690 4.692852 3.795676 2.533707 4.058127 4.866853 2.210243 3.739805 3.757284 6.915036 4.368968 0.000000 5.145991 13.631411 13.268388 7.360983 4.479388 2.522717 1.024109 3.347927 2.612902 7.062402 6.194134 7.118964 4.698602 8.634572 3.873464 3.343774 2.073981 9.039504 9.749135 3.885000 10.394713 11.019315 11.334958 2.144995 12.736865 6.992232 8.096263 6.685131 6.518216 8.052424 6.317955 6.616199 4.551316 8.399908 9.725522 0.000000 6.405155 4.070131 2.593377 4.599503 6.707160 9.452576 9.914576 8.647492 10.919750 6.662493 6.733650 5.957442 7.328093 3.459587 8.713968 7.595543 8.932295 2.170984 3.922357 7.409374 1.095254 3.434266 2.172367 9.732511 2.675558 7.726549 6.432405 5.813787 7.522707 6.168011 6.644558 4.717091 9.352161 2.509616 5.016820 10.855101 0.000000 8.281893 2.419890 4.014446 4.635133 7.430079 9.891790 11.074593 10.432161 12.629285 5.420088 6.278331 5.075738 7.460991 3.455769 8.784314 8.675036 9.819004 3.919303 2.169625 9.031988 3.436778 1.094157 2.171825 11.293387 2.753796 6.181807 4.655112 5.775445 6.787584 4.632216 6.101932 5.516167 9.063038 5.015802 2.486848 11.887202 4.331140 0.000000 4.723892 14.325175 13.533294 8.336182 6.046128 5.625925 3.274330 2.479462 1.018258 9.062544 8.405759 8.522632 6.960467 9.461409 6.755248 4.705837 4.448512 9.477914 10.779724 3.891389 10.752092 11.912860 11.925415 2.040461 13.232383 9.221873 10.096222 8.602099 9.074852 9.354995 7.646838 7.410597 7.695769 8.591584 11.002251 3.622528 10.961679 12.904795 0.000000 5.606454 14.964360 14.337039 8.761751 6.112390 4.862169 2.605637 3.274289 1.016881 8.996942 8.225706 8.732108 6.716956 9.982200 6.157856 4.771575 3.995329 10.165881 11.227836 4.502445 11.491940 12.440549 12.585646 2.118163 13.944448 9.012410 10.052748 8.571366 8.710888 9.611637 7.844979 7.894202 6.940219 9.359889 11.330084 2.438468 11.798458 13.385479 1.761791 0.000000 10.448996 0.994258 2.354080 7.387053 10.077600 12.675561 13.664472 12.723263 15.001156 8.572167 9.136468 8.187568 10.261021 6.017555 11.622527 11.241786 12.480145 5.680952 5.180418 11.371084 4.442181 3.778124 3.246095 13.717593 1.959975 9.441995 7.816197 8.385183 9.618210 7.868932 9.167499 8.041598 11.949828 6.603752 5.809080 14.534462 4.590525 3.389875 15.150008 15.828088 0.000000 0.5111326 0.0821414 0.0737651 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= 263 263 264 264 265 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13091 LenP2D= 40971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.74D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 265 265 265 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1171.55549783957 -1171.42594172293 0.129556116638 -1169.34239728315 2.083544439787 -1171.61588466641 -2.273487383259 -1171.97582786300 -0.359943196594 -1171.98286348968 -0.007035626681 -1172.02785663136 -0.044993141680 -1172.03002621262 -0.002169581258 -1172.03040317502 -0.000376962403 -1172.03046450599 -0.000061330970 -1172.03048925070 -0.000024744711 -1172.03050458995 -0.000015339246 -1172.03053631151 -0.000031721561 -1172.03054697561 -0.000010664098 -1172.03056097819 -0.000014002586 -1172.03056716666 -0.000006188466 -1172.03056348991 0.000003676754 -1172.03056814967 -0.000004659767 -1172.03056829691 -0.000000147239 -1172.03056829939 -0.000000002479 -1172.03056829953 -0.000000000141 -1172.03056829962 -0.000000000085 -1172.03056829961 0.000000000008 -1172.03056830 23 1.167273690961e+03 -6.743911946008e+03 2.400223637567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.31221378e+00 1.03554076e+00 -2.16960521e+00 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 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.071382687 -0.030583518 0.031637915 0.006687277 0.011766796 -0.029755424 0.021809495 -0.017113711 0.068357177 -0.006194617 0.008425807 -0.006323711 0.004497181 -0.004180190 0.001951668 -0.012898081 -0.011206732 0.003275709 0.013182922 -0.009704034 0.011769911 -0.008816704 -0.002791839 0.003593858 0.016016612 -0.002661526 -0.005629777 0.008567946 0.006538590 -0.009453027 0.004395258 0.009672740 0.012302228 -0.000447098 -0.013205812 -0.001744643 0.001171347 0.013207339 -0.002352220 -0.012695021 -0.008770442 0.002386991 0.006510578 0.001851618 0.000669655 -0.004984424 -0.009020323 0.004799524 -0.008115774 0.005329799 -0.008339695 -0.004165139 -0.000501341 -0.001790487 -0.005834169 -0.000972241 -0.001524713 -0.070374096 0.030411498 -0.033311921 0.006690273 -0.000386028 0.009783298 0.008794163 0.005421554 -0.007125503 0.004085639 -0.001077274 0.004674322 -0.006978446 0.008303869 -0.003290757 -0.013749633 0.010997262 -0.043676660 -0.001071787 -0.000709587 -0.001117112 -0.001919741 -0.001400781 0.000971112 -0.004860290 -0.002355824 -0.005297398 -0.000891592 -0.002008299 -0.002621540 -0.003652301 0.000424054 0.004546851 0.005538147 0.003196721 0.000785248 0.000805890 -0.001860070 -0.000299805 0.000719575 -0.001703782 0.001708080 -0.004387143 -0.002436132 0.002610456 -0.001608712 0.001411998 -0.005368782 -0.000324308 0.001961990 -0.000410044 0.000919676 0.000329606 -0.000022695 -0.000213285 -0.000374443 0.001126706 0.004455703 0.002140837 0.003933703 -0.009798260 0.005723105 -0.005917509 -0.002249749 -0.002091255 0.004489013 0.071382687 0.014663216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1172.05026147069 -1172.05029973421 -0.000038263521 -1172.05029956500 0.000000169214 -1172.05029990467 -0.000000339670 -1172.05029999604 -0.000000091367 -1172.05030001684 -0.000000020807 -1172.05030001767 -0.000000000826 -1172.05030001773 -0.000000000057 -1172.05030001777 -0.000000000040 -1172.05030002 9 1.166656957124e+03 -6.757575973145e+03 2.407615721341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13255 0.85912 0.97807 0.86447 1.09362 1.22978 1.03944 0.25179 0.39125 0.36788 1.13237 0.85939 0.95159 0.89514 1.01338 1.24315 1.18571 0.24713 0.49601 0.43257 1.13252 0.85919 0.97302 0.85674 1.25329 1.06538 1.05808 0.42366 0.39101 0.26465 1.15907 0.83120 0.81237 0.75447 0.97578 1.16157 0.98948 0.12111 0.43679 0.16853 1.15976 0.83019 0.88775 0.77776 1.13802 0.94763 0.83549 0.25001 -0.03343 0.20854 1.15975 0.83031 0.88708 0.75674 1.13361 0.93148 0.85933 0.22576 0.00432 0.22668 1.15908 0.83117 0.82533 0.72523 0.98932 1.00954 1.14309 0.20040 0.13600 0.38988 1.15966 0.83044 0.87946 0.71299 0.89472 1.10003 0.96778 -0.14339 0.31017 0.31868 1.15905 0.83137 0.82054 0.73030 0.96236 1.02963 1.16705 0.15116 0.28158 0.47707 1.17433 0.81422 0.72751 0.62220 0.89951 0.87343 0.87155 0.17115 0.09491 0.14120 1.17423 0.81416 0.72138 0.69942 0.87737 0.90095 0.90687 0.12564 0.15744 0.14609 1.17430 0.81427 0.73006 0.64153 0.92970 0.88572 0.82330 0.20611 0.11544 0.12042 1.17444 0.81404 0.77152 0.37042 0.93276 0.84619 0.77201 -0.04919 -0.06965 0.15358 1.17445 0.81410 0.77232 0.31026 0.84598 0.79301 0.91888 -0.06793 0.11139 -0.13161 1.17442 0.81407 0.76893 0.52710 0.87937 0.91935 0.78352 0.16652 0.19779 0.21362 1.17433 0.81401 0.76463 0.41416 0.87435 0.90330 0.81966 0.15345 0.04384 0.18249 1.17432 0.81408 0.77260 0.24840 0.88781 0.86810 0.82283 0.11950 -0.02631 0.14543 1.17432 0.81413 0.74481 0.55019 0.92506 0.82530 0.88457 0.15905 0.24093 0.10492 1.17430 0.81413 0.74404 0.51831 0.90517 0.83098 0.90522 0.03422 0.25423 0.17429 1.17450 0.81400 0.78868 0.27729 0.86431 0.86426 0.77335 0.03313 0.21305 0.19007 1.17442 0.81401 0.75582 0.55521 0.91115 0.76358 0.92505 0.06289 0.20392 0.17528 1.17441 0.81397 0.75337 0.57892 0.92973 0.76661 0.90363 0.09516 0.21844 0.10877 1.17427 0.81406 0.74836 0.42944 0.87773 0.85404 0.90599 -0.05764 0.17072 -0.17522 1.17443 0.81443 0.78442 0.16906 0.90502 0.82389 0.80159 0.01078 0.18362 0.17259 1.17465 0.81387 0.80490 0.24163 0.88838 0.73856 0.81132 0.14147 0.17422 0.11986 0.51250 0.27822 0.51391 0.25243 0.50683 0.24190 0.51269 0.26922 0.51457 0.25649 0.51545 0.24968 0.47889 0.15248 0.51423 0.22493 0.51330 0.24489 0.51791 0.25681 0.48428 0.18628 0.51139 0.22410 0.51297 0.22238 0.48087 0.15434 0.49117 0.18706 0.47526 0.15115 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.207967 -0.456440 -0.277524 -0.410373 -0.001717 -0.015062 -0.409053 -0.030522 -0.610126 -0.390008 -0.523542 -0.440851 0.283869 0.459146 -0.444693 -0.144212 0.173224 -0.423281 -0.354895 0.007365 -0.341331 -0.343012 0.258258 0.160161 0.091153 0.209282 0.233663 0.251268 0.218088 0.228942 0.234864 0.368629 0.260839 0.241805 0.225282 0.329446 0.264509 0.264656 0.364798 0.321773 0.373588 0.00000 -5.34287996e+00 1.22668880e+00 -1.47510366e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.5802 3.1179 -3.7493 14.4292 -104.4951 -145.4604 -146.2935 13.1678 -21.7457 -3.5305 27.5879 -13.3774 -14.2105 13.1678 -21.7457 -3.5305 -578.8384 -57.4938 -68.3987 -25.6721 -137.8642 -15.1957 -40.0661 -23.9588 -22.8896 19.4798 -10682.6144 -1811.8779 -1295.9585 521.0638 -1250.3338 -847.8937 397.1755 -100.9337 418.9189 -2436.3765 -2921.7328 -506.3769 -56.2110 -37.0422 -280.6859 0 -1172.0503 8.535E-9 8.761E-5 20.5109585,-9.9458009,-10.5651576,9.7899511,-16.167419,-2.6248689 C01 [X(C16H16N6O3)] -5.34288 1.2266888 -1.4751037 @ -0.000054395 -0.000000897 0.000021640 -0.000043550 0.000067366 0.000164078 -0.000054033 0.000211852 -0.000087033 -0.000218451 -0.000142088 -0.000003582 0.000035884 0.000178773 0.000029613 0.000035902 -0.000031371 -0.000044467 -0.000165380 0.000098255 -0.000095331 0.000179706 -0.000061952 -0.000017017 0.000011195 -0.000005650 -0.000038757 -0.000073725 0.000002033 -0.000057210 -0.000068318 -0.000026108 0.000125141 -0.000013707 0.000096649 0.000054825 -0.000068688 -0.000219024 -0.000174021 0.000207585 0.000137744 -0.000028507 0.000008624 0.000084354 0.000053267 0.000146483 0.000006230 0.000070579 0.000077095 0.000023069 -0.000020185 0.000011265 -0.000005852 0.000005972 -0.000032374 -0.000015797 -0.000004852 -0.000021584 -0.000045899 -0.000062245 -0.000043600 0.000020892 -0.000033299 -0.000027327 0.000000706 0.000040866 0.000087341 0.000105687 0.000120571 -0.000259418 -0.000018279 0.000214539 0.000034317 -0.000426333 -0.000164406 0.000018432 -0.000022962 0.000034903 0.000001412 0.000031034 -0.000000169 0.000010161 0.000036303 -0.000006442 0.000074896 0.000042455 0.000021003 0.000007495 -0.000021938 -0.000034310 0.000026344 -0.000058654 0.000034951 0.000072779 -0.000005637 -0.000079613 -0.000001407 -0.000009191 -0.000021125 0.000028600 0.000008883 -0.000013516 0.000001583 -0.000021789 0.000031568 0.000007716 -0.000044721 0.000013748 0.000007360 0.000002913 0.000000825 -0.000008113 -0.000003789 0.000009517 -0.000008277 0.000051797 -0.000048920 0.000117177 -0.000023648 0.000011854 -0.000047005 0.000004581 -0.000024452 324.2095999999998 AuxInfo=1/0/N:10,11,21,22,18,19,12,15,23,14,13,16,17,20,25,24,9,4,6,5,7,8,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,22.2,23.1,25.1/rA:41O1OO1NN2N2NN2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s4s10;s5s11;s4;s6s13;s5;s6s7s16;s14;s14;s1s8s16;s18;s19;s21s22;s7s8s9;s2s3s23;s10;s10;s11;s11;s12;s12;s4;s15;s18;s19;s7;s21;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000261740 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H16N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.2095999999998 0 1 AuxInfo=1/0/N:10,11,21,22,18,19,12,15,23,14,13,16,17,20,25,24,9,4,6,5,7,8,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,22.2,23.1,25.1/rA:41O1OO1NN2N2NN2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s4s10;s5s11;s4;s6s13;s5;s6s7s16;s14;s14;s1s8s16;s18;s19;s21s22;s7s8s9;s2s3s23;s10;s10;s11;s11;s12;s12;s4;s15;s18;s19;s7;s21;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13601.inp" -scrdir="/scratch/" chk=000261740-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 000261740 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000450 0.000093 0.036849 0.010002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.547138e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2011.2530236969 282 664 282 89 89 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2095999999998 AuxInfo=1/0/N:10,11,21,22,18,19,12,15,23,14,13,16,17,20,25,24,9,4,6,5,7,8,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,22.2,23.1,25.1/rA:41O1OO1NN2N2NN2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s4s10;s5s11;s4;s6s13;s5;s6s7s16;s14;s14;s1s8s16;s18;s19;s21s22;s7s8s9;s2s3s23;s10;s10;s11;s11;s12;s12;s4;s15;s18;s19;s7;s21;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.621292 0.000000 8.919651 2.323684 0.000000 3.912871 6.439594 6.519383 0.000000 2.854190 9.162056 8.958916 2.968877 0.000000 4.867449 11.750734 11.658428 5.656774 2.844459 0.000000 4.121939 12.768928 12.353186 6.500056 3.671255 2.365995 0.000000 2.346807 11.881124 11.189590 5.870178 3.723643 4.202052 2.418518 0.000000 4.676958 14.149603 13.470724 8.014611 5.506324 4.730747 2.365021 2.330238 0.000000 5.492290 7.595001 8.197448 2.546182 3.198015 4.814038 6.463101 6.766792 8.481907 0.000000 5.140314 8.202165 8.484825 3.022732 2.463688 3.841621 5.637501 6.167812 7.762970 1.559141 0.000000 4.569283 7.202755 7.649822 1.462890 3.033731 5.236295 6.369664 6.153172 8.087541 1.557104 2.617857 0.000000 4.222272 9.329245 9.370882 3.447175 1.369729 2.449893 4.125474 4.825637 6.278778 2.589377 1.512559 3.108282 0.000000 4.854862 5.081843 5.168205 1.382945 4.188706 6.898766 7.759193 6.986145 9.200428 3.370376 3.876206 2.533078 4.589725 0.000000 5.041664 10.691925 10.760644 4.844619 2.418129 1.361493 3.586760 4.992768 5.926769 3.637695 2.583775 4.332805 1.427455 6.010445 0.000000 2.423586 10.342941 9.980689 4.100635 1.359122 2.450282 2.430378 2.476982 4.147339 4.448475 3.717776 4.168388 2.349159 5.332611 2.731315 0.000000 3.696840 11.570350 11.283159 5.322080 2.411075 1.362592 1.395453 2.841268 3.645953 5.110081 4.242790 5.136954 2.730475 6.584991 2.308022 1.426285 0.000000 4.801580 4.864261 4.318187 2.431030 4.725200 7.519849 8.112577 7.047234 9.324517 4.625493 4.793896 3.819208 5.337584 1.435760 6.754332 5.712252 7.046658 0.000000 6.223857 4.193192 4.898342 2.470809 5.304126 7.833440 8.924626 8.308306 10.480224 3.585857 4.427251 3.010710 5.440225 1.433417 6.804702 6.527834 7.687622 2.461870 0.000000 1.261159 10.513815 9.912730 4.470443 2.486291 3.815924 2.860907 1.413396 3.643147 5.492927 4.947510 4.834143 3.740395 5.585671 4.241274 1.510731 2.545577 5.703044 6.906288 0.000000 6.090769 3.724849 2.921739 3.711540 6.083419 8.842454 9.470852 8.355053 10.638227 5.691882 5.910542 4.992846 6.610857 2.462379 8.022171 7.082889 8.405847 1.397420 2.827281 7.040339 0.000000 7.261479 2.790657 3.716370 3.740681 6.545758 9.115091 10.176242 9.440852 11.663078 4.894967 5.625218 4.412421 6.699438 2.462859 8.070616 7.756718 8.952298 2.825222 1.402604 8.044321 2.448422 0.000000 7.229654 2.407769 2.442758 4.246173 6.900164 9.588473 10.444840 9.486505 11.759508 5.827184 6.289270 5.256939 7.228709 2.863672 8.633417 8.021040 9.293646 2.456630 2.458194 8.127230 1.426008 1.421505 0.000000 3.548992 12.852289 12.253861 6.676342 4.131606 3.647524 1.402556 1.330907 1.375410 7.132135 6.413774 6.752589 4.945062 7.875826 4.722970 2.772583 2.415036 8.056499 9.141410 2.393677 9.391854 10.336720 10.473442 0.000000 8.546937 1.417603 1.261000 5.714572 8.323115 10.996955 11.842827 10.821558 13.103881 7.215591 7.651598 6.707378 8.635741 4.332542 10.028195 9.429284 10.705027 3.784130 3.817127 9.486584 2.492819 2.535358 1.469389 11.837890 0.000000 6.053170 8.458880 9.205202 3.459476 3.694540 4.738707 6.502792 7.063931 8.581904 1.108609 2.203110 2.174551 2.922441 4.363108 3.604712 4.771678 5.198097 5.666974 4.460796 5.903318 6.737101 5.770624 6.804754 7.282332 8.178084 0.000000 6.334716 6.850961 7.664142 2.923152 4.135056 5.782453 7.503764 7.760342 9.528864 1.106612 2.160547 2.195547 3.500188 3.297184 4.530528 5.442816 6.132979 4.572871 3.115048 6.444624 5.420172 4.275534 5.318604 8.169065 6.617337 1.781168 0.000000 5.005517 7.485922 7.589372 2.753602 2.655856 4.477392 6.046401 6.284835 8.035842 2.169394 1.105868 2.889845 2.129978 3.323826 3.329974 3.955537 4.687736 4.015943 3.982579 4.996599 5.058207 5.038231 5.518238 6.677605 6.837560 3.091390 2.430951 0.000000 6.143769 8.705159 9.110219 4.065710 3.367031 4.032671 6.110008 6.962810 8.353905 2.183625 1.105635 3.551823 2.152920 4.786119 2.679159 4.489703 4.734630 5.697849 5.144391 5.833675 6.705059 6.251008 6.968602 7.048072 8.256779 2.496410 2.479803 1.783796 0.000000 5.373344 6.879264 7.586271 2.116561 4.112954 6.209690 7.316015 7.022156 8.958510 2.181981 3.548188 1.106818 4.160241 2.761923 5.305625 5.178711 6.127859 4.144295 2.785698 5.736426 5.141232 4.133860 5.161018 7.656162 6.552572 2.530651 2.458927 3.820789 4.351527 0.000000 4.012341 8.189580 8.511449 2.073935 2.641592 4.653397 5.568291 5.361773 7.210797 2.184578 2.966551 1.103806 2.914661 3.358477 3.973464 3.518029 4.432793 4.480004 4.018673 4.139186 5.754749 5.408800 6.166844 5.913936 7.628374 2.432827 3.090669 3.426869 3.915856 1.771233 0.000000 2.949667 7.131708 6.914245 1.027734 2.293248 5.117713 5.708390 4.932973 7.117560 3.069603 3.108507 2.108535 3.114930 2.088647 4.486161 3.286578 4.604603 2.613653 3.389144 3.524493 4.004813 4.549447 4.817645 5.788664 6.256883 3.936639 3.643231 2.791125 4.203214 2.950405 2.273556 0.000000 6.119041 11.021842 11.247320 5.507639 3.412107 2.091632 4.453613 6.053410 6.818265 3.846730 2.829851 4.850110 2.198749 6.588587 1.094690 3.826002 3.291099 7.418627 7.210172 5.335849 8.617196 8.446026 9.101569 5.687422 10.462166 3.641835 4.590759 3.669336 2.484539 5.733335 4.619649 5.297086 0.000000 3.971307 5.844528 4.987959 2.652603 4.318054 7.109270 7.444440 6.210524 8.491967 4.968154 4.893174 4.115206 5.141194 2.188321 6.508197 5.119320 6.487954 1.096609 3.454175 4.926718 2.168608 3.921721 3.451400 7.270551 4.660620 5.993201 5.121938 4.108579 5.852237 4.629167 4.552488 2.390903 7.282641 0.000000 6.621599 4.816742 5.847362 2.739119 5.398383 7.703966 8.961793 8.559680 10.637266 3.108053 4.248645 2.701155 5.344771 2.198474 6.616445 6.646252 7.690135 3.461308 1.094629 7.174417 3.921834 2.159675 3.442394 9.291690 4.692852 3.795676 2.533706 4.058127 4.866853 2.210243 3.739805 3.757284 6.915035 4.368968 0.000000 5.145992 13.631411 13.268388 7.360983 4.479388 2.522717 1.024109 3.347928 2.612902 7.062402 6.194135 7.118965 4.698602 8.634572 3.873464 3.343774 2.073981 9.039505 9.749135 3.885000 10.394713 11.019315 11.334958 2.144995 12.736866 6.992232 8.096263 6.685131 6.518216 8.052424 6.317955 6.616199 4.551315 8.399908 9.725522 0.000000 6.405155 4.070131 2.593376 4.599503 6.707161 9.452577 9.914576 8.647492 10.919750 6.662493 6.733650 5.957442 7.328094 3.459587 8.713968 7.595543 8.932295 2.170985 3.922357 7.409375 1.095254 3.434266 2.172366 9.732512 2.675558 7.726550 6.432405 5.813787 7.522708 6.168011 6.644558 4.717092 9.352161 2.509617 5.016821 10.855102 0.000000 8.281893 2.419890 4.014446 4.635133 7.430079 9.891790 11.074592 10.432161 12.629285 5.420088 6.278330 5.075738 7.460991 3.455769 8.784314 8.675037 9.819004 3.919303 2.169625 9.031988 3.436778 1.094157 2.171826 11.293387 2.753797 6.181807 4.655111 5.775445 6.787584 4.632216 6.101932 5.516167 9.063037 5.015803 2.486848 11.887202 4.331140 0.000000 4.723893 14.325175 13.533294 8.336182 6.046128 5.625925 3.274331 2.479463 1.018258 9.062544 8.405760 8.522633 6.960467 9.461410 6.755248 4.705837 4.448513 9.477915 10.779724 3.891389 10.752093 11.912860 11.925415 2.040461 13.232384 9.221874 10.096223 8.602099 9.074853 9.354995 7.646838 7.410597 7.695769 8.591584 11.002251 3.622529 10.961680 12.904795 0.000000 5.606455 14.964360 14.337039 8.761751 6.112389 4.862168 2.605637 3.274289 1.016881 8.996942 8.225706 8.732108 6.716955 9.982199 6.157855 4.771575 3.995329 10.165881 11.227836 4.502445 11.491940 12.440548 12.585646 2.118163 13.944448 9.012410 10.052748 8.571366 8.710888 9.611637 7.844978 7.894202 6.940218 9.359888 11.330084 2.438467 11.798459 13.385479 1.761791 0.000000 10.448996 0.994258 2.354080 7.387053 10.077600 12.675561 13.664472 12.723263 15.001156 8.572167 9.136468 8.187568 10.261021 6.017555 11.622527 11.241786 12.480146 5.680953 5.180418 11.371085 4.442181 3.778124 3.246096 13.717593 1.959975 9.441995 7.816197 8.385182 9.618210 7.868932 9.167498 8.041598 11.949828 6.603753 5.809080 14.534462 4.590525 3.389875 15.150009 15.828088 0.000000 C16H16N6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2095999999998 AuxInfo=1/0/N:10,11,21,22,18,19,12,15,23,14,13,16,17,20,25,24,9,4,6,5,7,8,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,22.2,23.1,25.1/rA:41O1OO1NN2N2NN2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s4s10;s5s11;s4;s6s13;s5;s6s7s16;s14;s14;s1s8s16;s18;s19;s21s22;s7s8s9;s2s3s23;s10;s10;s11;s11;s12;s12;s4;s15;s18;s19;s7;s21;s22;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5111327 0.0821414 0.0737651 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= 16653 NPrTT= 86478 LenC2= 13091 LenP2D= 40971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.74D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 264 265 265 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1171.57758537692 -1171.43949975597 0.138085620952 -1170.82485448937 0.614645266599 -1171.67494676177 -0.850092272403 -1171.85653006692 -0.181583305147 -1171.94326989242 -0.086739825504 -1172.04300455359 -0.099734661172 -1172.04718236109 -0.004177807500 -1172.04954388494 -0.002361523852 -1172.05011835645 -0.000574471504 -1172.05030874451 -0.000190388064 -1172.05039701108 -0.000088266569 -1172.05040806294 -0.000011051864 -1172.05032330437 0.000084758571 -1172.05031911375 0.000004190628 -1172.05032431755 -0.000005203808 -1172.05032427911 0.000000038443 -1172.05032439254 -0.000000113434 -1172.05032441527 -0.000000022730 -1172.05032441584 -0.000000000571 -1172.05032441599 -0.000000000148 -1172.05032441603 -0.000000000038 -1172.05032442 22 1.166656689721e+03 -6.757575177544e+03 2.407615139711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489451. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 1.08D+03 2.19D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 3.84D+02 3.96D+00. 123 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.71D+00 1.24D-01. 123 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.38D-03 2.64D-03. 101 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 3.09D-07 4.25D-05. 15 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 2.03D-11 3.99D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 3.24D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 611 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.758 -0.080 235.024 15.763 5.505 125.825 741.453 42.208 501.623 36.549 17.850 228.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4400.900S Thu Mar 8 10:01:57 2018 -18.77910 -18.74639 -18.73142 -14.09366 -14.06282 -14.05433 -14.04485 -14.00871 -14.00377 -10.06285 -10.02852 -10.01413 -10.00446 -9.98400 -9.98185 -9.98121 -9.94430 -9.93557 -9.92307 -9.91482 -9.89709 -9.89543 -9.89451 -9.89163 -9.88918 -0.98318 -0.98072 -0.94828 -0.93814 -0.89927 -0.88613 -0.86229 -0.85118 -0.83763 -0.76446 -0.75671 -0.71743 -0.68106 -0.66594 -0.65793 -0.65511 -0.62758 -0.61432 -0.58030 -0.57304 -0.55637 -0.54598 -0.53944 -0.51806 -0.50511 -0.50130 -0.48972 -0.47865 -0.47310 -0.45669 -0.45473 -0.43910 -0.42802 -0.41787 -0.40644 -0.39748 -0.38867 -0.38506 -0.37262 -0.36927 -0.36661 -0.36611 -0.36315 -0.36062 -0.34427 -0.33884 -0.33262 -0.31570 -0.31412 -0.31110 -0.30982 -0.30715 -0.28648 -0.28262 -0.25526 -0.24920 -0.24604 -0.24225 -0.23501 -0.23386 -0.21550 -0.20961 -0.20364 -0.16322 -0.12802 -0.08966 -0.06005 -0.05372 -0.02392 -0.00055 0.00450 0.03533 0.04400 0.06500 0.06534 0.07607 0.07931 0.08629 0.09047 0.10047 0.10256 0.11400 0.11638 0.12351 0.13192 0.13389 0.13768 0.14621 0.15135 0.15607 0.15964 0.16763 0.16856 0.17502 0.17972 0.18150 0.19216 0.20097 0.20346 0.20931 0.21278 0.21651 0.22912 0.23543 0.23603 0.24378 0.24890 0.25934 0.26345 0.27066 0.27511 0.27755 0.28263 0.28851 0.29670 0.30131 0.30568 0.30804 0.31541 0.32479 0.32612 0.33506 0.33847 0.34295 0.34941 0.35628 0.35786 0.36055 0.36371 0.37340 0.37549 0.38266 0.38674 0.39317 0.39856 0.40371 0.40874 0.41240 0.41469 0.41776 0.42983 0.43467 0.44283 0.44764 0.45095 0.45429 0.46349 0.46848 0.46988 0.48189 0.48674 0.49202 0.50578 0.51034 0.51916 0.52267 0.53542 0.54134 0.55109 0.55876 0.57569 0.57687 0.60281 0.61807 0.63530 0.63666 0.64367 0.65090 0.65585 0.66068 0.66435 0.67507 0.67973 0.68579 0.71040 0.71754 0.72835 0.73708 0.75674 0.76272 0.77870 0.78989 0.80244 0.81309 0.81555 0.83419 0.84362 0.85087 0.85794 0.86841 0.87708 0.88230 0.89786 0.92740 0.92889 0.93378 0.94438 0.95072 0.97872 0.98563 1.00088 1.00635 1.01755 1.04446 1.05139 1.06509 1.07029 1.09353 1.09537 1.11134 1.11822 1.12609 1.13146 1.16143 1.18229 1.21297 1.22533 1.23463 1.27512 1.30716 1.32633 1.36717 1.38682 1.39499 1.41214 1.43648 1.49914 1.53684 1.59872 1.60854 1.73574 1.75079 22.27623 22.29548 22.38348 22.39370 22.50239 22.52608 22.53682 22.58579 22.58901 22.59649 22.62570 22.63591 22.65684 22.67238 22.74371 22.79410 31.39843 31.43800 31.49410 31.51224 31.54523 31.56467 41.48946 41.56444 41.57631 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.207956 -0.456452 -0.277519 -0.410400 -0.001578 -0.014992 -0.408885 -0.030407 -0.610050 -0.390083 -0.523300 -0.440631 0.283563 0.459011 -0.444730 -0.144100 0.173059 -0.423176 -0.354873 0.007289 -0.341316 -0.342902 0.258147 0.159920 0.091154 0.209257 0.233649 0.251222 0.218078 0.228897 0.234819 0.368635 0.260883 0.241756 0.225249 0.329443 0.264504 0.264643 0.364800 0.321770 0.373602 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 16 17 18 19 20 21 22 23 24 25 O O O N N N N N N C C C C C C C C C C C C C C C C -0.207956 -0.082850 -0.277519 -0.041764 -0.001578 -0.014992 -0.079442 -0.030407 0.076520 0.052823 -0.054000 0.023085 0.283563 0.459011 -0.183847 -0.144100 0.173059 -0.181420 -0.129624 0.007289 -0.076811 -0.078259 0.258147 0.159920 0.091154 0.00000 5.09239061e+00 2.50772141e+00 -9.75268286e-02 3.94758477e+02 -8.02092597e-02 2.35024381e+02 1.57632475e+01 5.50516200e+00 1.25825049e+02 -14.1858 -2.8823 -0.0001 0.0004 0.0009 3.6610 16.7746 21.3278 38.1001 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 16.6629 21.1824 38.0816 40.1885 54.7961 67.4683 83.7248 92.9763 126.7288 148.3774 152.2290 178.4185 193.5696 227.1509 253.4357 279.9507 301.6411 319.3835 321.0022 331.8954 365.9765 392.5969 418.9744 421.1398 441.0468 465.2273 476.4281 482.3881 496.3440 535.5660 541.5195 561.0530 567.1901 573.4883 588.5707 611.2200 627.9364 630.0749 644.4932 662.6019 677.5882 683.3760 693.0693 699.4210 739.2626 753.2734 756.1900 801.5654 815.8433 817.5579 835.9398 845.2020 856.9672 912.2466 927.5880 953.3848 970.2920 972.7239 983.1607 985.4550 1007.8050 1017.2825 1043.8665 1057.9727 1104.2403 1121.4574 1131.9118 1151.6408 1156.9434 1194.2382 1199.0228 1205.4479 1247.7895 1261.5459 1271.8431 1285.2053 1299.5554 1312.0034 1317.3493 1329.4326 1345.0281 1352.7882 1358.5019 1368.3757 1384.0480 1438.1189 1451.8385 1455.3233 1456.4154 1464.6435 1477.8509 1490.0549 1513.8451 1534.7651 1537.2645 1570.1574 1588.5331 1594.9683 1628.5263 1640.3364 1642.7075 2979.7909 2997.2049 3002.1036 3038.8087 3061.5186 3066.5225 3126.9787 3142.2907 3149.0747 3158.1670 3170.4008 3455.8364 3508.8919 3533.2455 3545.7633 3696.8230 7.2710 6.9258 7.4157 5.7721 5.1947 6.5304 7.0173 5.1285 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