Gaussian 09 GINC-KIMIK2029 CBGUSER 000178782 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 277.61839999999984 0 1 AuxInfo=1/0/N:20,19,18,15,16,13,14,12,11,17,10,8,7,6,9,1,5,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32ClOOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2;s5s6;s3;s2s3s5;s4;s6;s7;s8;s8;s10s13;s10s14;s1s11;s12s17;s4;s19;s11;s12;s13;s14;s15;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15364.inp" -scrdir="/scratch/" chk=000178782.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178782 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 35 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 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 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 1 2 2 3 3 4 4 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 17 6 9 8 9 10 19 7 9 7 11 12 13 14 15 16 17 21 18 22 15 23 16 24 25 26 18 27 20 28 29 30 31 32 1.7244 1.3657 1.3625 1.4043 1.32 1.3609 1.4268 1.3739 1.3149 1.387 1.3894 1.4022 1.3736 1.3738 1.395 1.395 1.3989 1.0835 1.4025 1.0849 1.3948 1.0853 1.3948 1.0853 1.0865 1.0859 1.4003 1.0882 1.5139 1.0972 1.0956 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 10 7 2 2 7 5 5 6 3 3 13 2 2 3 4 4 15 6 6 17 7 7 18 8 8 15 8 8 16 10 10 13 10 10 14 1 1 11 12 12 17 4 4 4 20 20 28 19 19 19 30 30 31 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 9 19 9 7 11 11 6 12 12 13 14 14 3 5 5 15 16 16 17 21 21 18 22 22 15 23 23 16 24 24 13 25 25 14 26 26 11 18 18 17 27 27 20 28 29 28 29 29 30 31 32 31 32 32 103.5782 119.1871 117.0744 103.3099 107.7795 127.4773 124.7433 109.6696 131.43 118.9004 118.4537 118.4191 123.1272 116.7556 115.6627 127.5817 119.9872 120.0212 119.9916 115.6391 121.6407 122.7202 118.0192 121.3406 120.6403 118.4392 121.5114 120.0494 118.4419 121.4786 120.0788 120.0064 120.3276 119.666 119.9937 122.3388 117.6458 119.1779 119.3663 121.4557 121.2423 118.4739 120.2838 109.0099 111.8445 109.1748 107.4285 109.7748 109.5787 110.9924 110.6016 110.6298 108.7949 108.8347 106.8707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 9 9 8 8 19 19 10 10 10 9 9 7 7 2 2 11 11 2 2 7 7 5 5 6 6 3 3 14 14 3 3 13 13 4 4 16 16 4 4 15 15 6 6 21 21 7 7 22 22 8 8 23 23 8 8 24 24 1 1 11 11 4 4 4 28 28 28 29 29 29 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 6 6 9 9 8 8 9 9 10 10 19 19 19 7 7 9 9 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 7 11 3 5 13 14 2 5 15 16 20 28 29 6 12 2 3 5 12 5 12 17 21 17 21 18 22 18 22 15 23 15 23 16 24 16 24 13 25 13 25 14 26 14 26 1 18 1 18 17 27 17 27 10 25 10 25 10 26 10 26 12 27 12 27 30 31 32 30 31 32 30 31 32 -0.0022 -179.9903 -179.9497 0.0011 90.005 -89.9062 179.9277 -0.0163 149.994 -29.9948 -150.6083 -31.9617 89.48 -0.0018 179.9949 0.0004 179.945 0.0026 -179.9946 179.9911 -0.0061 179.9942 -0.0123 0.0081 -179.9985 -179.9955 0.004 0.0009 -179.9996 -179.9148 0.1431 -0.0081 -179.9502 179.9178 0.2405 0.0111 -179.6662 -179.9846 -0.0063 0.0042 179.9825 179.9875 -1.7495 -0.0012 178.2618 -179.9875 -0.0052 0.0191 -179.9986 0.0015 -179.9982 -179.9979 0.0024 0.0003 -179.9782 179.9432 -0.0352 -0.0061 -178.3494 179.6758 1.3325 179.983 -0.0173 0.0007 -179.9996 -179.4006 -58.5433 59.6729 59.224 -179.9187 -61.7025 -59.8606 60.9967 179.2129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 8808 LenP2D= 28279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.09D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00355 0.00466 0.01004 0.01974 0.02057 0.02071 0.02072 0.02093 0.02107 0.02120 0.02133 0.02151 0.02160 0.02168 0.02203 0.02207 0.02258 0.02265 0.02340 0.02420 0.02479 0.02559 0.02847 0.03688 0.05316 0.05680 0.05749 0.05851 0.11012 0.13618 0.13933 0.15407 0.15653 0.15933 0.16002 0.16010 0.16031 0.16057 0.16074 0.16388 0.17701 0.21656 0.22200 0.22449 0.22738 0.23353 0.23616 0.23959 0.24645 0.24710 0.25002 0.25162 0.25843 0.27602 0.29993 0.31446 0.33280 0.33727 0.34155 0.34290 0.34373 0.34566 0.35018 0.35216 0.35340 0.35366 0.35403 0.35518 0.35823 0.36462 0.40492 0.41817 0.42025 0.43044 0.43682 0.44951 0.45657 0.45889 0.46333 0.46853 0.47289 0.48664 0.49677 0.50521 0.52887 0.53772 0.54733 0.60477 0.69286 RFO step: Lambda=-5.18978091D-08. 1 2 0.00099867 0.00000067 0.00000034 0.00000004 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 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 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 3.44528 2.67890 2.70188 2.71945 2.54388 2.64754 2.79217 2.69036 2.50484 2.69159 2.64014 2.66065 2.67046 2.65680 2.67855 2.68260 2.66911 2.06256 2.67360 2.06542 2.65979 2.06305 2.66516 2.06668 2.06717 2.06549 2.67685 2.06623 2.88370 2.09694 2.09693 2.08842 2.08472 2.08476 1.79162 2.16804 2.05756 1.81900 1.88436 2.22894 2.16989 1.90926 2.28568 2.08825 2.17573 1.97991 2.12754 1.94512 2.02054 2.31753 2.01525 2.17476 2.09318 1.99717 2.14889 2.13712 2.05661 2.11459 2.11199 2.06286 2.10281 2.11751 2.08683 2.08274 2.11362 2.11017 2.06946 2.10356 2.08579 2.11902 2.07837 2.06121 2.06681 2.15516 2.09929 2.09833 2.08556 1.86394 1.90910 1.90888 1.94223 1.94249 1.89673 1.92107 1.93174 1.93128 1.89391 1.89384 1.89102 0.00008 -3.14120 3.14101 -0.00033 -0.00443 3.13756 -3.13996 0.00132 3.14114 -0.00050 -3.13960 -1.03582 1.03962 -0.00035 3.14110 0.00043 -3.14084 0.00017 -3.14131 3.14146 -0.00001 3.14125 0.00005 0.00001 -3.14119 -3.14143 0.00015 0.00002 -3.14159 -3.14141 0.00036 -0.00024 3.14153 3.14151 -0.00023 0.00030 -3.14145 -3.14144 0.00001 0.00020 -3.14154 3.14150 -0.00008 -0.00014 3.14146 -3.14137 -0.00002 -0.00016 3.14118 -0.00003 3.14159 3.14158 0.00001 -0.00001 -3.14145 3.14141 -0.00004 -0.00011 3.14148 -3.14154 0.00004 3.14137 -0.00024 0.00003 -3.14159 3.13932 -1.05036 1.04618 1.05687 -3.13281 -1.03626 -1.06154 1.03197 3.12852 0.00003 0.00006 0.00003 -0.00007 -0.00001 0.00004 0.00003 0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00006 -0.00005 -0.00003 0.00002 -0.00010 0.00009 -0.00003 0.00001 0.00001 -0.00001 -0.00009 0.00013 -0.00003 0.00052 0.00051 0.00070 0.00089 0.00015 0.00013 -0.00001 0.00007 0.00003 -0.00005 0.00003 0.00005 -0.00015 0.00004 -0.00003 0.00012 0.00005 0.00002 0.00004 -0.00008 -0.00005 -0.00007 -0.00010 0.00002 -0.00001 -0.00020 -0.00040 -0.00019 -0.00039 0.00024 0.00017 0.00023 0.00016 0.00017 0.00009 0.00019 0.00012 -0.00013 -0.00027 -0.00015 -0.00029 0.00004 0.00005 0.00002 0.00002 -0.00005 -0.00004 -0.00002 -0.00001 -0.00002 0.00005 0.00018 0.00026 -0.00006 0.00008 0.00001 0.00016 0.00002 0.00001 0.00001 0.00001 0.00110 0.00101 0.00102 0.00107 0.00098 0.00099 0.00110 0.00101 0.00102 0.00002 0.00007 0.00000 -0.00011 -0.00002 0.00005 0.00000 0.00003 0.00004 0.00002 -0.00003 0.00000 0.00001 0.00004 -0.00003 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00022 0.00008 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00004 -0.00006 0.00005 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00001 -0.00008 0.00007 -0.00004 0.00004 0.00000 0.00001 -0.00011 0.00010 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00005 -0.00001 -0.00003 -0.00001 -0.00005 -0.00005 0.00003 0.00000 0.00003 0.00004 -0.00008 -0.00006 0.00007 0.00019 -0.00148 -0.00133 0.00077 0.00062 0.00001 0.00000 0.00008 0.00006 0.00010 0.00015 0.00007 -0.00021 -0.00006 -0.00004 0.00003 -0.00005 0.00001 0.00005 -0.00003 0.00006 -0.00001 -0.00002 0.00005 -0.00010 -0.00003 0.00015 0.00032 -0.00001 0.00015 -0.00028 -0.00014 -0.00013 0.00001 -0.00018 0.00003 -0.00017 0.00005 0.00003 0.00006 0.00002 0.00005 -0.00006 -0.00006 0.00001 0.00002 0.00010 0.00006 0.00003 -0.00002 0.00016 -0.00005 -0.00001 -0.00022 0.00013 0.00010 -0.00001 -0.00004 -0.00002 0.00003 -0.00002 0.00002 0.00044 0.00037 0.00041 0.00044 0.00037 0.00041 0.00047 0.00041 0.00044 0.00006 0.00012 0.00006 -0.00026 -0.00009 0.00009 0.00004 0.00010 0.00002 0.00004 -0.00004 -0.00003 0.00002 0.00013 -0.00009 0.00008 0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00011 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00023 0.00004 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00006 0.00002 -0.00008 0.00001 0.00006 -0.00007 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00012 0.00010 0.00005 -0.00019 0.00013 0.00001 0.00003 -0.00003 -0.00003 -0.00011 0.00013 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00001 0.00000 0.00006 0.00005 -0.00008 -0.00003 -0.00003 -0.00015 0.00012 -0.00003 0.00004 0.00005 -0.00009 -0.00016 0.00021 0.00016 -0.00097 -0.00082 0.00147 0.00152 0.00017 0.00013 0.00007 0.00013 0.00013 0.00010 0.00010 -0.00016 -0.00022 0.00000 0.00000 0.00006 0.00006 0.00007 0.00001 -0.00001 -0.00006 -0.00009 -0.00004 -0.00008 -0.00004 -0.00005 -0.00008 -0.00021 -0.00024 -0.00004 0.00003 0.00010 0.00017 -0.00001 0.00013 0.00002 0.00016 -0.00009 -0.00021 -0.00013 -0.00024 -0.00002 -0.00001 0.00003 0.00004 0.00006 0.00002 0.00001 -0.00002 0.00014 0.00000 0.00017 0.00003 0.00007 0.00018 0.00000 0.00011 -0.00001 0.00003 -0.00001 0.00003 0.00153 0.00138 0.00143 0.00151 0.00135 0.00140 0.00157 0.00142 0.00146 3.44534 2.67902 2.70194 2.71918 2.54379 2.64763 2.79221 2.69046 2.50486 2.69163 2.64010 2.66062 2.67048 2.65693 2.67847 2.68269 2.66913 2.06257 2.67361 2.06543 2.65981 2.06307 2.66505 2.06670 2.06717 2.06549 2.67684 2.06623 2.88370 2.09695 2.09695 2.08844 2.08473 2.08473 1.79158 2.16828 2.05761 1.81898 1.88437 2.22892 2.16990 1.90926 2.28569 2.08823 2.17579 1.97993 2.12747 1.94513 2.02060 2.31746 2.01526 2.17472 2.09320 1.99716 2.14891 2.13712 2.05662 2.11460 2.11196 2.06289 2.10269 2.11761 2.08688 2.08255 2.11375 2.11017 2.06949 2.10353 2.08576 2.11892 2.07851 2.06122 2.06680 2.15516 2.09929 2.09838 2.08552 1.86396 1.90909 1.90894 1.94228 1.94241 1.89670 1.92105 1.93158 1.93139 1.89388 1.89388 1.89107 -0.00001 -3.14136 3.14121 -0.00017 -0.00540 3.13674 -3.13850 0.00284 3.14131 -0.00037 -3.13953 -1.03569 1.03974 -0.00026 3.14121 0.00026 -3.14106 0.00017 -3.14131 3.14153 0.00005 3.14131 0.00006 0.00000 -3.14125 -3.14151 0.00011 -0.00006 3.14156 -3.14146 0.00028 -0.00045 3.14129 3.14147 -0.00021 0.00041 -3.14128 -3.14145 0.00013 0.00022 -3.14138 3.14141 -0.00029 -0.00027 3.14122 -3.14138 -0.00004 -0.00013 3.14122 0.00003 -3.14158 -3.14159 -0.00002 0.00013 -3.14145 3.14158 0.00000 -0.00004 -3.14153 -3.14154 0.00016 3.14137 -0.00021 0.00002 -3.14156 3.14085 -1.04897 1.04761 1.05837 -3.13145 -1.03487 -1.05997 1.03339 3.12998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.004672 0.000999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.506003e-08 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 1 2 2 3 3 4 4 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 17 6 9 8 9 10 19 7 9 7 11 12 13 14 15 16 17 21 18 22 15 23 16 24 25 26 18 27 20 28 29 30 31 32 1.8232 1.4176 1.4298 1.4391 1.3462 1.401 1.4776 1.4237 1.3255 1.4243 1.3971 1.408 1.4131 1.4059 1.4174 1.4196 1.4124 1.0915 1.4148 1.093 1.4075 1.0917 1.4103 1.0936 1.0939 1.093 1.4165 1.0934 1.526 1.1097 1.1096 1.1051 1.1032 1.1032 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 8 10 7 2 2 7 5 5 6 3 3 13 2 2 3 4 4 15 6 6 17 7 7 18 8 8 15 8 8 16 10 10 13 10 10 14 1 1 11 12 12 17 4 4 4 20 20 28 19 19 19 30 30 31 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 9 19 9 7 11 11 6 12 12 13 14 14 3 5 5 15 16 16 17 21 21 18 22 22 15 23 23 16 24 24 13 25 25 14 26 26 11 18 18 17 27 27 20 28 29 28 29 29 30 31 32 31 32 32 102.6523 124.2198 117.8897 104.2213 107.9657 127.7089 124.3254 109.3924 130.9597 119.6479 124.6602 113.4407 121.8991 111.4471 115.7682 132.7847 115.4651 124.6044 119.9305 114.4294 123.1223 122.4482 117.835 121.1571 121.0079 118.1934 120.4824 121.3242 119.5665 119.3322 121.1013 120.9037 118.5712 120.5251 119.5069 121.411 119.0821 118.0989 118.4195 123.4816 120.2807 120.2255 119.4938 106.7962 109.3832 109.3709 111.2818 111.2962 108.6746 110.0693 110.6804 110.654 108.5129 108.509 108.3474 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 9 9 6 6 9 9 8 8 19 19 10 10 10 9 9 7 7 2 2 11 11 2 2 7 7 5 5 6 6 3 3 14 14 3 3 13 13 4 4 16 16 4 4 15 15 6 6 21 21 7 7 22 22 8 8 23 23 8 8 24 24 1 1 11 11 4 4 4 28 28 28 29 29 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 6 6 9 9 8 8 9 9 10 10 19 19 19 7 7 9 9 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 7 11 3 5 13 14 2 5 15 16 20 28 29 6 12 2 3 5 12 5 12 17 21 17 21 18 22 18 22 15 23 15 23 16 24 16 24 13 25 13 25 14 26 14 26 1 18 1 18 17 27 17 27 10 25 10 25 10 26 10 26 12 27 12 27 30 31 32 30 31 32 30 31 0.0044 -179.9778 179.9666 -0.0189 -0.2538 179.7688 -179.9065 0.0756 179.974 -0.0287 -179.8861 -59.3483 59.5657 -0.0202 179.972 0.0245 -179.957 0.0095 -179.9837 179.9924 -0.0008 179.9803 0.0027 0.0008 -179.9767 -179.9905 0.0089 0.001 180.0004 -179.9895 0.0205 -0.0139 179.9961 179.9955 -0.0134 0.0173 -179.9916 -179.9912 0.0004 0.0114 -179.997 179.9949 -0.0047 -0.008 179.9925 -179.987 -0.0013 -0.0093 179.9765 -0.0014 -180.0002 -180.0008 0.0004 -0.0006 -179.992 179.9893 -0.0021 -0.0061 -180.0066 -179.997 0.0025 179.9873 -0.0139 0.0016 -179.9996 179.8696 -60.1811 59.942 60.5541 -179.4965 -59.3735 -60.8216 59.1278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.61839999999984 AuxInfo=1/0/N:20,19,18,15,16,13,14,12,11,17,10,8,7,6,9,1,5,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32ClOOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2;s5s6;s3;s2s3s5;s4;s6;s7;s8;s8;s10s13;s10s14;s1s11;s12s17;s4;s19;s11;s12;s13;s14;s15;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.165457 0.000000 7.342085 2.284274 0.000000 11.961963 7.595194 5.511697 0.000000 5.862110 2.266470 2.363938 6.109151 0.000000 3.959455 1.365674 3.386298 8.250745 2.257025 0.000000 4.511970 2.223878 3.407919 7.450302 1.373889 1.387000 0.000000 8.418658 3.580670 1.404319 4.107379 2.812751 4.486445 4.127652 0.000000 6.095845 1.362478 1.319967 6.261406 1.314863 2.143618 2.109076 2.349967 0.000000 10.743483 6.251708 4.150832 1.360865 4.882504 6.960629 6.246776 2.746514 4.930233 0.000000 2.698612 2.470703 4.690860 9.636381 3.592671 1.389369 2.459791 5.856352 3.506532 8.349715 0.000000 4.017579 3.542579 4.770310 8.243308 2.530494 2.402067 1.402235 5.339952 3.495177 7.151655 2.857778 0.000000 9.033329 4.378816 2.386801 3.658301 3.435075 5.193857 4.730126 1.373555 3.176445 2.416070 6.545279 5.831747 0.000000 9.030275 4.377065 2.386602 3.658550 3.433691 5.191450 4.727882 1.373825 3.175417 2.415997 6.542565 5.829260 2.415898 0.000000 10.206053 5.696520 3.658450 2.386542 4.452801 6.426380 5.786012 2.378384 4.423647 1.394984 7.795372 6.741022 1.394764 2.789606 0.000000 10.203469 5.695300 3.658459 2.386970 4.451882 6.424563 5.784315 2.378711 4.423051 1.395007 7.793215 6.739002 2.789827 1.394835 2.416100 0.000000 1.724353 3.671946 5.731092 10.237614 4.139542 2.359963 2.787793 6.739727 4.448633 9.021849 1.398942 2.442361 7.355420 7.352468 8.503419 8.500989 0.000000 2.702340 4.081542 5.765651 9.625521 3.737194 2.731496 2.404346 6.528733 4.446683 8.505057 2.441838 1.402474 7.057649 7.054800 8.052220 8.049849 1.400344 0.000000 12.868748 8.418818 6.291055 1.426842 7.048057 9.133233 8.386253 4.923715 7.120477 2.378106 10.513021 9.203231 4.750055 4.153276 3.614311 2.783796 11.152224 10.572131 0.000000 14.274332 9.789536 7.615173 2.394763 8.425326 10.526482 9.771290 6.237450 8.490314 3.603822 11.913075 10.568122 5.861873 5.593328 4.597709 4.249967 12.552183 11.949899 1.513874 0.000000 2.887028 2.793351 5.074786 10.303773 4.417079 2.164168 3.435838 6.362381 4.053211 8.981386 1.083469 3.941019 7.082356 7.079678 8.396814 8.394671 2.183927 3.436392 11.141465 12.535498 0.000000 4.869065 4.397785 5.238405 7.936209 2.877500 3.396528 2.173909 5.544556 4.068187 6.968592 3.942643 1.084926 5.923587 5.921354 6.639078 6.637216 3.425128 2.166779 8.911070 10.234799 5.025931 0.000000 8.777560 4.267829 2.628158 4.536852 3.589569 5.061128 4.718770 2.150049 3.256746 3.399853 6.330872 5.812017 1.085266 3.399024 2.153861 3.875093 7.158097 6.941542 5.703911 6.701704 6.815871 5.984261 0.000000 8.767816 4.262335 2.627195 4.537636 3.582641 5.053139 4.710060 2.150004 3.252120 3.400068 6.322373 5.802251 3.398812 1.085326 3.874921 2.154287 7.148381 6.931314 4.806507 6.282179 6.808172 5.974588 4.294382 0.000000 10.821236 6.464329 4.534345 2.634829 5.209548 7.144466 6.479278 3.364764 5.238154 2.158071 8.479814 7.353565 2.150838 3.876141 1.086548 3.402979 9.141059 8.652336 3.960811 4.631814 9.087320 7.195004 2.475990 4.961453 0.000000 10.777883 6.431937 4.512856 2.669729 5.175822 7.106992 6.441196 3.350486 5.208228 2.178539 8.440260 7.313186 3.874858 2.128500 3.415219 1.085945 9.098935 8.610000 2.538595 4.041448 9.048937 7.155703 4.960042 2.442880 4.322091 0.000000 2.850866 5.168038 6.787528 10.323981 4.653371 3.819670 3.387013 7.465707 5.474785 9.273472 3.424546 2.146218 7.940813 7.937887 8.852292 8.849791 2.163784 1.088174 11.278650 12.636681 4.336760 2.474306 7.831144 7.820503 9.407353 9.364232 0.000000 12.800056 8.144265 5.959545 2.098765 7.032825 8.980481 8.379193 4.670982 6.916561 2.536946 10.349345 9.316885 4.672710 3.828286 3.736631 2.604495 11.099464 10.644369 1.097217 2.119131 10.890698 9.144225 5.647588 4.376930 4.235952 2.317511 11.421669 0.000000 12.797818 8.592279 6.596849 2.064696 7.084286 9.195292 8.365323 5.267783 7.290291 2.881923 10.550440 9.073730 5.272045 4.315422 4.226099 2.947486 11.096903 10.439840 1.095553 2.148090 11.231329 8.707976 6.279886 4.810169 4.671756 2.376779 11.084551 1.791576 0.000000 15.022544 10.506651 8.327880 3.352021 9.207095 11.270914 10.546455 6.983848 9.233100 4.464888 12.649682 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5.448031 7.094256 6.818214 2.433611 4.879208 1.419572 8.437515 8.012340 2.848699 1.410344 2.456054 0.000000 1.823161 3.729475 5.801735 10.842510 4.187217 2.362005 2.786572 6.961260 4.518412 9.547787 1.412432 2.455472 7.151725 8.165781 8.520162 9.391219 0.000000 2.790820 4.172206 5.874521 10.387009 3.797670 2.773169 2.417487 6.816002 4.528975 9.176849 2.491791 1.414810 6.723079 8.135282 8.012238 9.231703 1.416529 0.000000 13.790704 8.789195 6.503603 1.477553 7.868161 9.785529 9.289413 5.123168 7.567710 2.466303 11.164120 10.317846 4.921997 4.311143 3.739563 2.901618 11.995209 11.643092 0.000000 15.061494 10.181785 7.916802 2.411406 9.076529 11.105014 10.498845 6.503949 8.906755 3.729656 12.495837 11.430927 6.102913 5.800678 4.783905 4.398601 13.249523 12.794902 1.525986 0.000000 2.938237 2.868099 5.159475 10.704457 4.514241 2.193093 3.491576 6.542239 4.174834 9.324626 1.091460 4.000909 7.159048 7.484630 8.565045 8.845044 2.200117 3.485146 11.657235 13.043919 0.000000 4.979224 4.482408 5.351594 8.838759 2.910062 3.448832 2.183870 5.865981 4.115872 7.774328 4.002424 1.092974 5.358066 7.268796 6.468128 8.123154 3.451575 2.188493 10.200740 11.203806 5.093879 0.000000 8.232411 4.162309 2.795924 4.566825 2.256887 4.544520 3.623152 2.180374 2.745405 3.453079 5.913162 4.463909 1.091717 3.449512 2.184169 3.940323 6.409720 5.834411 5.888126 6.967079 6.708383 4.321284 0.000000 9.879794 4.573321 2.540751 4.673069 4.905820 5.894437 6.048639 2.163118 3.886088 3.445250 7.099353 7.408451 3.444362 1.093641 3.914759 2.185999 8.256313 8.410934 4.987668 6.510868 7.289154 7.808993 4.336750 0.000000 10.741524 6.540794 4.691570 2.561103 4.787566 7.062375 6.138647 3.421584 5.113987 2.165364 8.439313 6.849697 2.177549 3.915103 1.093900 3.437552 8.921697 8.253852 4.035896 4.769272 9.205834 6.495770 2.530691 5.008547 0.000000 12.040719 6.801731 4.542299 2.793572 6.473496 7.991031 7.816855 3.418909 5.803978 2.197083 9.299569 9.047147 3.941583 2.163861 3.455674 1.093011 10.320761 10.234303 2.600764 4.116803 9.625245 9.194115 5.033124 2.506608 4.350146 0.000000 2.896797 5.265209 6.914242 11.192038 4.731669 3.866035 3.416649 7.786468 5.568665 10.034058 3.465669 2.180528 7.577440 9.132550 8.808893 10.179060 2.174203 1.093402 12.494317 13.587076 4.368698 2.528298 6.625589 9.454718 8.949373 11.202818 0.000000 13.796553 8.717965 6.440876 2.121976 7.970776 9.776481 9.373753 5.130898 7.566250 2.750152 11.133150 10.458048 5.111432 4.188506 4.070754 2.841544 12.023785 11.747760 1.109651 2.188414 11.569329 10.407809 6.116695 4.736376 4.503062 2.353159 12.631515 0.000000 13.802242 8.721617 6.443410 2.121818 7.974748 9.780889 9.378362 5.133271 7.569694 2.751499 11.137935 10.463219 5.113091 4.191178 4.071793 2.844026 12.029107 11.753260 1.109649 2.188594 11.573967 10.413036 6.118203 4.739315 4.503399 2.355925 12.637314 1.803100 0.000000 15.947346 10.957199 8.669281 3.384396 9.998497 11.951380 11.421987 7.292818 9.735438 4.599131 13.332030 12.405142 7.032749 6.437811 5.765836 5.030062 14.146241 13.751804 2.169655 1.105145 13.825286 12.221391 7.947136 7.018441 5.834799 4.528242 14.572443 2.533401 2.535340 0.000000 15.163009 10.406310 8.181175 2.664899 9.174252 11.262541 10.583885 6.760681 9.097504 3.999513 12.654702 11.449811 6.232318 6.180824 4.882325 4.821433 13.347187 12.828251 2.175933 1.103186 13.246718 11.163229 7.019341 6.952446 4.722881 4.663632 13.581088 3.105365 2.532773 1.792369 0.000000 15.155190 10.401175 8.177267 2.662530 9.168041 11.256296 10.577016 6.756861 9.092346 3.996414 12.648105 11.442024 6.228237 6.177724 4.878506 4.818841 13.339710 12.820233 2.175615 1.103205 13.240524 11.155048 7.014983 6.949642 4.718997 4.662016 13.572557 2.533720 3.105256 1.792341 1.788931 0.000000 1.6733641 0.0857319 0.0816394 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 8575 LenP2D= 27431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.59D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1317.69175345162 -1317.70143731322 -0.009683861599 -1317.93635386873 -0.234916555504 -1317.91169648817 0.024657380558 -1318.03021566359 -0.118519175418 -1318.03517614850 -0.004960484916 -1318.03539722791 -0.000221079409 -1318.03551885795 -0.000121630040 -1318.03552363808 -0.000004780125 -1318.03548673861 0.000036899463 -1318.03548698064 -0.000000242030 -1318.03548698733 -0.000000006690 -1318.03548723429 -0.000000246961 -1318.03548725061 -0.000000016317 -1318.03548725170 -0.000000001085 -1318.03548725172 -0.000000000028 -1318.03548725174 -0.000000000012 -1318.03548725 17 1.314353879898e+03 -6.092660364736e+03 1.961368095860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41433944e+00 -1.29966460e-01 -4.49004387e-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 28 29 30 31 32 17 8 8 8 7 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 0.044444126 0.001647246 -0.001881434 0.000459987 0.049029102 -0.005468231 0.001892028 0.038829138 -0.004190975 -0.012595558 -0.007364582 0.031236592 -0.030364004 -0.010021671 0.002219839 0.041043333 0.001282406 -0.001682809 0.017464882 -0.034045824 0.003116253 0.012502464 0.002137678 -0.002828477 -0.019950073 -0.023990274 0.003439649 0.007139491 0.001475023 -0.008042964 -0.001662791 0.008302849 -0.000881545 -0.000922009 -0.003525915 0.000420610 -0.007639567 -0.002588762 0.020754890 -0.007146502 -0.004590754 -0.017598925 -0.002293339 -0.000535600 0.016778100 0.007367654 0.002686973 -0.017674288 -0.028516360 0.003849439 0.000679528 -0.004097891 -0.014861122 0.001778249 -0.020879616 -0.001848317 -0.015603139 -0.002272706 -0.004615001 0.008810042 0.004003172 0.005054956 -0.000714836 -0.003078537 -0.004610613 0.000655658 0.004126461 0.002136334 0.003528092 0.004380587 0.001228867 -0.004091735 -0.004270495 -0.001622406 0.003359714 -0.004543595 -0.002285991 -0.002442920 0.004202594 -0.002249706 0.000113275 0.006636726 0.005636832 -0.004119376 0.001828685 -0.004469619 -0.008516107 -0.004047759 0.000326317 -0.005660508 -0.002018023 -0.005871141 0.001697022 -0.001193366 0.005474138 0.002810754 0.049029102 0.013159820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1318.06707192771 -1318.06709944571 -0.000027517998 -1318.06709951955 -0.000000073846 -1318.06709959291 -0.000000073356 -1318.06709964875 -0.000000055838 -1318.06709965154 -0.000000002794 -1318.06709965175 -0.000000000206 -1318.06709965176 -0.000000000009 -1318.06709965 8 1.312786603587e+03 -6.004282278995e+03 1.918191355321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22402 0.97463 1.01031 1.08866 0.92980 1.78197 1.80266 1.80288 0.22890 0.22758 0.22754 0.65915 0.91934 0.92237 0.56815 0.96976 0.97307 1.13245 0.85917 0.96233 0.90362 0.97399 1.21615 1.21394 0.17038 0.40388 0.40022 1.13221 0.85947 0.94287 0.87348 0.97802 1.24858 1.24456 0.13519 0.41246 0.40688 1.13234 0.85934 0.94529 0.90928 0.96079 1.23584 1.23079 0.15789 0.41884 0.41333 1.15977 0.83027 0.88348 0.77500 0.98730 0.97123 0.96602 0.13423 0.22227 0.20350 1.17437 0.81391 0.76965 0.32197 0.87152 0.85011 0.84134 -0.13213 0.11572 0.11220 1.17432 0.81399 0.76547 0.35655 0.84129 0.88079 0.88614 -0.01247 0.12451 0.11347 1.17443 0.81403 0.77026 0.32218 0.72641 0.90158 0.90895 -0.09784 0.05858 0.04887 1.17438 0.81414 0.79191 0.23250 0.77789 0.86022 0.86205 0.00544 0.15953 0.15610 1.17446 0.81404 0.77654 0.30203 0.79193 0.86703 0.87411 -0.07116 0.06787 0.05761 1.17430 0.81411 0.74578 0.55724 0.89364 0.87374 0.87637 0.04598 0.18532 0.17676 1.17437 0.81411 0.75238 0.54526 0.90762 0.85288 0.85676 0.01418 0.19734 0.19212 1.17434 0.81409 0.75270 0.53997 0.95464 0.83562 0.84177 0.05356 0.15509 0.15838 1.17434 0.81406 0.74808 0.57816 0.90930 0.85734 0.86031 0.06996 0.20682 0.20383 1.17434 0.81408 0.74771 0.57178 0.90471 0.85977 0.86242 0.03355 0.20469 0.20059 1.17431 0.81417 0.74678 0.52310 0.92859 0.85316 0.85699 0.07988 0.17409 0.17450 1.17449 0.81401 0.74938 0.64025 0.75135 0.88748 0.89226 -0.04441 0.11291 0.10455 1.17438 0.81413 0.75246 0.52134 0.92235 0.84386 0.85000 0.05649 0.13021 0.13251 1.17442 0.81421 0.74783 0.60968 0.76888 0.91044 0.90011 0.03359 0.14553 0.14253 1.17422 0.81433 0.72527 0.69095 0.87605 0.92132 0.92248 0.14208 0.20764 0.20873 0.50630 0.21069 0.51098 0.23049 0.50401 0.17568 0.51101 0.22656 0.51072 0.23476 0.51579 0.23230 0.51069 0.23190 0.51459 0.27612 0.51458 0.27602 0.50744 0.28394 0.50830 0.25837 0.50826 0.25838 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 Cl O O O N 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 -0.054611 -0.236113 -0.233740 -0.263730 -0.133064 0.261347 0.055936 0.372550 0.165832 0.345558 -0.343235 -0.307009 -0.280155 -0.422192 -0.373644 -0.325574 -0.082273 -0.197723 -0.247226 -0.683059 0.283002 0.258523 0.320307 0.262431 0.254526 0.251915 0.257410 0.209288 0.209401 0.208620 0.233334 0.233367 0.00000 -1.62105695e+00 4.04035139e-02 -1.13836704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1203 0.1027 -0.2893 4.1317 -106.7301 -121.4329 -120.2948 -7.2615 9.1964 -5.7684 9.4225 -5.2803 -4.1422 -7.2615 9.1964 -5.7684 -429.5603 33.4091 36.1927 -36.0023 28.0238 -21.9981 -40.8252 6.8997 17.2905 -10.1345 -14349.9340 -520.4737 -561.3848 -200.6246 -18.6253 -54.5197 164.0115 -262.0336 160.3548 -2555.3927 -2523.8152 -153.1669 -63.2717 -62.6624 -53.9881 0 -1318.0670997 8.626E-9 2.544E-5 7.0054085,-3.9257611,-3.0796473,-5.398784,6.8372716,-4.2886886 C01 [X(C15H12Cl1N1O3)] -1.621057 0.0404035 -0.1138367 @ 0.000028683 0.000005590 -0.000005013 -0.000022343 0.000056965 -0.000040841 -0.000059221 -0.000059089 0.000036444 -0.000012963 -0.000015630 0.000018657 -0.000047609 -0.000003596 0.000018467 0.000068602 -0.000016311 0.000023392 0.000034814 -0.000023435 0.000009816 0.000109734 0.000032931 -0.000022654 -0.000011900 0.000007618 -0.000021706 0.000058586 -0.000023864 0.000022041 -0.000023929 0.000008399 -0.000007965 -0.000005477 0.000014094 -0.000012556 -0.000033819 -0.000014053 -0.000000621 -0.000083906 -0.000001199 0.000001328 -0.000018384 0.000009899 -0.000000415 0.000044129 0.000039879 -0.000030872 -0.000025204 -0.000008740 0.000006785 -0.000000253 -0.000000999 -0.000002408 -0.000020267 -0.000003383 -0.000011398 -0.000005848 0.000001289 0.000024993 0.000000384 0.000001847 -0.000004241 0.000003408 0.000000659 0.000000622 0.000009763 0.000006111 0.000000764 0.000017518 -0.000001078 0.000000607 0.000004324 -0.000001789 -0.000001612 -0.000011862 -0.000014418 0.000009767 0.000006269 0.000005463 -0.000003913 0.000004821 0.000000779 0.000006354 -0.000011940 0.000004644 -0.000005947 -0.000000102 -0.000007930 -0.000007010 0.000009365 -0.000004007 0.000001720 -0.000005372 0.000003354 -0.000002587 277.61839999999984 AuxInfo=1/0/N:20,19,18,15,16,13,14,12,11,17,10,8,7,6,9,1,5,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32ClOOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2;s5s6;s3;s2s3s5;s4;s6;s7;s8;s8;s10s13;s10s14;s1s11;s12s17;s4;s19;s11;s12;s13;s14;s15;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000178782 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H12ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.61839999999984 0 1 AuxInfo=1/0/N:20,19,18,15,16,13,14,12,11,17,10,8,7,6,9,1,5,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32ClOOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2;s5s6;s3;s2s3s5;s4;s6;s7;s8;s8;s10s13;s10s14;s1s11;s12s17;s4;s19;s11;s12;s13;s14;s15;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26007.inp" -scrdir="/scratch/" chk=000178782-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 000178782 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 35 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 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 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| 0.000173 0.000044 0.015510 0.005427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.343996e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.2371998233 232 540 232 75 75 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 32 32 32 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 0 277.61839999999984 AuxInfo=1/0/N:20,19,18,15,16,13,14,12,11,17,10,8,7,6,9,1,5,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32ClOOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2;s5s6;s3;s2s3s5;s4;s6;s7;s8;s8;s10s13;s10s14;s1s11;s12s17;s4;s19;s11;s12;s13;s14;s15;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.306540 0.000000 7.500132 2.294324 0.000000 12.656894 7.858497 5.637077 0.000000 6.008790 2.334309 2.448088 6.666005 0.000000 4.051240 1.417613 3.454455 8.722085 2.324257 0.000000 4.609398 2.298684 3.509083 8.087887 1.423677 1.424330 0.000000 8.723314 3.677903 1.439069 4.200964 3.063500 4.684869 4.398798 0.000000 6.264041 1.429775 1.346164 6.542534 1.325504 2.223013 2.170486 2.462102 0.000000 11.351695 6.470477 4.237362 1.401017 5.404394 7.376746 6.826865 2.803279 5.177496 0.000000 2.782911 2.526722 4.759799 10.116791 3.666330 1.397102 2.494959 6.049745 3.596608 8.766508 0.000000 4.119174 3.627597 4.879395 9.029211 2.576268 2.448480 1.407953 5.639764 3.557343 7.855760 2.909452 0.000000 8.968661 4.409337 2.526058 3.692707 2.973647 5.085782 4.396391 1.413148 3.000185 2.457528 6.482268 5.398518 0.000000 9.877777 4.644980 2.378485 3.759580 4.437136 5.829283 5.722627 1.405916 3.656035 2.444673 7.136224 7.007730 2.464408 0.000000 10.341416 5.796411 3.777121 2.383196 4.332946 6.490731 5.745241 2.420217 4.399683 1.417428 7.886495 6.647759 1.407502 2.821431 0.000000 11.142379 5.985939 3.693107 2.497398 5.448032 7.094256 6.818215 2.433611 4.879209 1.419573 8.437515 8.012341 2.848699 1.410345 2.456054 0.000000 1.823162 3.729475 5.801734 10.842509 4.187217 2.362005 2.786572 6.961260 4.518412 9.547787 1.412432 2.455472 7.151725 8.165781 8.520162 9.391219 0.000000 2.790820 4.172206 5.874521 10.387010 3.797671 2.773169 2.417487 6.816003 4.528976 9.176849 2.491792 1.414810 6.723079 8.135282 8.012238 9.231704 1.416529 0.000000 13.790705 8.789195 6.503604 1.477553 7.868161 9.785529 9.289414 5.123168 7.567710 2.466304 11.164120 10.317847 4.921998 4.311144 3.739563 2.901618 11.995209 11.643093 0.000000 15.061495 10.181785 7.916803 2.411407 9.076529 11.105014 10.498846 6.503949 8.906755 3.729657 12.495837 11.430928 6.102914 5.800679 4.783905 4.398602 13.249523 12.794903 1.525986 0.000000 2.938237 2.868099 5.159476 10.704457 4.514241 2.193093 3.491575 6.542239 4.174834 9.324626 1.091460 4.000908 7.159048 7.484630 8.565046 8.845044 2.200117 3.485146 11.657236 13.043920 0.000000 4.979224 4.482408 5.351594 8.838759 2.910063 3.448832 2.183871 5.865982 4.115872 7.774328 4.002424 1.092975 5.358067 7.268797 6.468129 8.123156 3.451575 2.188493 10.200741 11.203807 5.093879 0.000000 8.232411 4.162310 2.795924 4.566825 2.256887 4.544520 3.623152 2.180375 2.745405 3.453079 5.913162 4.463909 1.091717 3.449513 2.184169 3.940324 6.409720 5.834411 5.888127 6.967080 6.708384 4.321284 0.000000 9.879794 4.573320 2.540751 4.673069 4.905819 5.894437 6.048639 2.163116 3.886088 3.445250 7.099353 7.408451 3.444361 1.093640 3.914759 2.185999 8.256312 8.410933 4.987669 6.510869 7.289154 7.808993 4.336750 0.000000 10.741525 6.540794 4.691569 2.561102 4.787566 7.062375 6.138648 3.421584 5.113987 2.165363 8.439313 6.849697 2.177549 3.915103 1.093900 3.437552 8.921697 8.253853 4.035896 4.769271 9.205835 6.495771 2.530691 5.008546 0.000000 12.040719 6.801730 4.542299 2.793572 6.473495 7.991030 7.816855 3.418908 5.803978 2.197083 9.299568 9.047146 3.941582 2.163861 3.455673 1.093010 10.320760 10.234303 2.600765 4.116804 9.625245 9.194115 5.033124 2.506608 4.350145 0.000000 2.896797 5.265209 6.914242 11.192038 4.731669 3.866035 3.416649 7.786469 5.568665 10.034057 3.465669 2.180527 7.577439 9.132550 8.808893 10.179060 2.174203 1.093401 12.494318 13.587076 4.368697 2.528297 6.625589 9.454718 8.949373 11.202818 0.000000 13.796553 8.717965 6.440876 2.121976 7.970776 9.776481 9.373753 5.130897 7.566250 2.750152 11.133150 10.458048 5.111433 4.188506 4.070753 2.841544 12.023784 11.747761 1.109651 2.188414 11.569329 10.407810 6.116695 4.736377 4.503061 2.353159 12.631515 0.000000 13.802242 8.721617 6.443410 2.121818 7.974748 9.780889 9.378362 5.133270 7.569694 2.751499 11.137935 10.463219 5.113091 4.191178 4.071793 2.844025 12.029107 11.753260 1.109649 2.188594 11.573967 10.413037 6.118203 4.739315 4.503398 2.355925 12.637313 1.803100 0.000000 15.947346 10.957199 8.669281 3.384396 9.998497 11.951380 11.421987 7.292817 9.735438 4.599132 13.332029 12.405142 7.032749 6.437811 5.765836 5.030062 14.146240 13.751804 2.169655 1.105145 13.825286 12.221392 7.947136 7.018441 5.834798 4.528242 14.572442 2.533401 2.535340 0.000000 15.163010 10.406310 8.181175 2.664900 9.174252 11.262542 10.583886 6.760681 9.097505 3.999514 12.654703 11.449812 6.232319 6.180824 4.882325 4.821434 13.347188 12.828252 2.175933 1.103186 13.246719 11.163230 7.019341 6.952446 4.722881 4.663632 13.581088 3.105365 2.532773 1.792369 0.000000 15.155190 10.401175 8.177267 2.662530 9.168041 11.256296 10.577016 6.756861 9.092345 3.996414 12.648105 11.442024 6.228237 6.177724 4.878505 4.818840 13.339710 12.820233 2.175615 1.103205 13.240524 11.155048 7.014983 6.949642 4.718997 4.662016 13.572557 2.533721 3.105256 1.792341 1.788932 0.000000 C15H12ClNO3 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 0 277.61839999999984 AuxInfo=1/0/N:20,19,18,15,16,13,14,12,11,17,10,8,7,6,9,1,5,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32ClOOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2;s5s6;s3;s2s3s5;s4;s6;s7;s8;s8;s10s13;s10s14;s1s11;s12s17;s4;s19;s11;s12;s13;s14;s15;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6733641 0.0857319 0.0816394 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= 11026 NPrTT= 56400 LenC2= 8575 LenP2D= 27431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.59D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1317.74861968378 -1317.73698411886 0.011635564924 -1317.96097799992 -0.223993881062 -1317.95992818097 0.001049818942 -1318.06372822813 -0.103800047153 -1318.06642819103 -0.002699962905 -1318.06682286358 -0.000394672543 -1318.06696915910 -0.000146295524 -1318.06697505431 -0.000005895215 -1318.06711625850 -0.000141204182 -1318.06711616875 0.000000089743 -1318.06711638596 -0.000000217208 -1318.06711655512 -0.000000169155 -1318.06711656515 -0.000000010033 -1318.06711656592 -0.000000000768 -1318.06711656592 -0.000000000008 -1318.06711656591 0.000000000011 -1318.06711657 17 1.312786177548e+03 -6.004280788699e+03 1.918190294762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604229. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.19D-14 1.01D-09 XBig12= 7.12D+02 1.67D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.19D-14 1.01D-09 XBig12= 1.53D+02 3.18D+00. 96 vectors produced by pass 2 Test12= 1.19D-14 1.01D-09 XBig12= 1.31D+00 1.47D-01. 96 vectors produced by pass 3 Test12= 1.19D-14 1.01D-09 XBig12= 1.53D-03 4.29D-03. 80 vectors produced by pass 4 Test12= 1.19D-14 1.01D-09 XBig12= 3.81D-07 4.86D-05. 18 vectors produced by pass 5 Test12= 1.19D-14 1.01D-09 XBig12= 2.83D-11 6.30D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.01D-09 XBig12= 2.89D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 484 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.740 -7.439 170.977 -0.023 -0.081 80.617 569.055 -15.306 392.509 -0.088 -0.244 121.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1960.200S 2017-09-13T05:24:41.000+02:00 -100.70856 -18.84970 -18.84651 -18.79686 -14.02351 -10.06320 -9.98587 -9.98278 -9.97932 -9.97373 -9.96390 -9.95922 -9.93856 -9.93176 -9.93042 -9.92375 -9.92110 -9.91738 -9.91516 -9.89943 -9.18757 -7.01343 -6.99952 -6.99922 -1.06921 -1.01595 -0.97333 -0.87588 -0.81958 -0.79453 -0.76828 -0.72356 -0.70773 -0.69462 -0.69256 -0.66699 -0.61685 -0.59057 -0.57391 -0.56721 -0.56005 -0.53261 -0.50890 -0.49051 -0.48694 -0.46532 -0.45356 -0.43961 -0.43682 -0.42524 -0.41943 -0.41079 -0.39245 -0.39075 -0.38891 -0.37992 -0.36807 -0.35899 -0.35818 -0.35051 -0.34357 -0.34062 -0.33268 -0.32280 -0.32041 -0.31298 -0.28859 -0.28800 -0.27484 -0.26739 -0.25656 -0.24164 -0.23895 -0.21949 -0.19331 -0.07129 -0.05188 -0.04998 -0.03361 -0.02550 -0.00862 0.02525 0.04807 0.07420 0.08218 0.08646 0.08978 0.09525 0.09811 0.11935 0.12470 0.12805 0.13183 0.14238 0.14640 0.15532 0.15585 0.15862 0.16465 0.17080 0.17761 0.17914 0.18788 0.20583 0.21121 0.21731 0.23393 0.23532 0.24980 0.25381 0.26336 0.26937 0.27012 0.28104 0.28329 0.29138 0.29707 0.30146 0.30345 0.31161 0.31700 0.32084 0.32609 0.33158 0.33963 0.34461 0.34590 0.35605 0.35846 0.36714 0.37036 0.37879 0.38375 0.39067 0.39226 0.39806 0.40039 0.40491 0.41079 0.41586 0.41745 0.42592 0.44445 0.44630 0.45796 0.47385 0.47659 0.48751 0.49087 0.51702 0.52594 0.56999 0.57253 0.58681 0.60358 0.61163 0.62449 0.63373 0.63415 0.63885 0.65091 0.65780 0.67837 0.71492 0.72300 0.74682 0.74853 0.77730 0.77829 0.78456 0.80995 0.82811 0.83654 0.85646 0.86819 0.88676 0.90511 0.91631 0.92824 0.93295 0.93904 0.95403 0.97710 0.99505 0.99661 1.02471 1.03777 1.05397 1.06261 1.07155 1.07191 1.08478 1.10587 1.12486 1.16140 1.17505 1.21627 1.25511 1.27339 1.28136 1.32755 1.40228 1.40896 1.45509 1.49793 1.66345 1.75222 1.81097 5.86939 5.90326 5.90438 8.80471 22.24576 22.30514 22.40518 22.49193 22.49310 22.51361 22.55080 22.56426 22.60678 22.61018 22.62035 22.65833 22.69441 22.74971 22.76379 31.52797 41.47628 41.51734 41.56342 217.70766 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 Cl O O O N 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 -0.054679 -0.236080 -0.233684 -0.263718 -0.132934 0.261409 0.055934 0.372789 0.165414 0.345427 -0.343352 -0.307062 -0.280270 -0.422193 -0.373716 -0.325525 -0.082132 -0.197739 -0.247138 -0.683068 0.283031 0.258575 0.320368 0.262482 0.254580 0.251923 0.257406 0.209260 0.209378 0.208619 0.233330 0.233363 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 Cl O O O N C C C C C C C C C C C C C C C -0.054679 -0.236080 -0.233684 -0.263718 -0.132934 0.261409 0.055934 0.372789 0.165414 0.345427 -0.060320 -0.048487 0.040098 -0.159710 -0.119136 -0.073602 -0.082132 0.059667 0.171500 -0.007756 0.00000 1.62333946e+00 -7.87262582e-02 3.38576350e-03 3.74739817e+02 -7.43934687e+00 1.70976623e+02 -2.27348086e-02 -8.14788139e-02 8.06166451e+01 -5.3425 -0.0024 -0.0012 0.0008 3.3211 11.6884 20.2072 39.1070 51.5753 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1879 39.0887 51.5751 58.7487 97.5368 121.0571 131.3652 159.1643 162.7560 197.4480 240.8061 241.4929 271.2937 279.3963 336.8979 352.6007 369.8282 389.6218 405.0605 422.1109 424.8151 477.4221 512.7062 557.0266 583.4279 596.4810 625.2057 642.9059 670.5300 684.9770 709.2209 729.6776 746.3070 798.2199 804.2836 816.2427 834.9957 839.9699 846.1422 858.9010 884.1959 897.1696 902.6149 937.3980 945.2758 981.0881 999.6005 1036.3595 1041.3663 1097.6757 1113.2938 1119.8339 1131.3656 1136.2504 1156.2203 1177.3250 1199.1639 1225.6844 1240.1064 1266.2888 1271.7285 1302.7055 1366.5233 1376.7302 1384.2584 1402.2255 1423.1304 1426.6660 1441.9945 1461.1295 1476.0274 1483.8375 1495.4429 1533.9935 1587.1680 1610.4635 1617.7301 1625.1665 2955.4564 2998.8991 3013.9061 3096.2018 3108.0648 3161.2245 3164.8516 3165.8151 3180.6401 3185.1582 3186.0943 3194.0577 6.9749 4.1077 6.6555 4.5841 8.3870 1.6909 4.4224 7.6654 9.1832 7.8183 5.0100 1.2313 7.2865 6.9425 5.4999 7.8128 8.6595 6.9376 4.6877 3.1207 3.0486 5.7786 2.6286 7.2868 4.3600 7.0287 7.3037 11.2350 8.0062 8.7121 3.6236 4.8230 5.2468 5.7152 1.2991 1.4231 1.1130 8.9035 1.5012 1.3887 8.3069 9.7726 3.3731 1.3443 1.3323 1.2946 2.8241 2.7920 1.9005 3.4176 1.7711 1.5762 1.8294 1.4365 2.3151 1.3841 4.3778 2.9046 2.3683 1.1400 2.8735 1.2882 1.6397 4.4803 3.0847 1.3088 3.8709 4.6459 3.2387 1.0395 1.2164 1.3485 1.3984 10.9769 7.0853 8.9999 8.4562 7.0562 1.0554 1.0363 1.1076 1.0989 1.1014 1.0880 1.0898 1.0890 1.0963 1.0975 1.0967 1.0947 0.0017 0.0037 0.0104 0.0093 0.0470 0.0146 0.0450 0.1144 0.1433 0.1796 0.1712 0.0423 0.3160 0.3193 0.3678 0.5723 0.6978 0.6205 0.4532 0.3276 0.3242 0.7760 0.4071 1.3321 0.8744 1.4734 1.6821 2.7360 2.1209 2.4084 1.0739 1.5130 1.7218 2.1455 0.4951 0.5586 0.4572 3.7012 0.6332 0.6036 3.8263 4.6346 1.6191 0.6960 0.7014 0.7342 1.6626 1.7668 1.2143 2.4262 1.2934 1.1646 1.3796 1.0927 1.8235 1.1303 3.7091 2.5709 2.1459 1.0770 2.7381 1.2880 1.8040 5.0033 3.4825 1.5162 4.6191 5.5714 3.9678 1.3075 1.5614 1.7494 1.8425 15.2186 10.5161 13.7528 13.0388 10.9803 5.4315 5.4910 5.9276 6.2068 6.2686 6.4062 6.4315 6.4308 6.5343 6.5601 6.5592 6.5802 0.3679 0.9508 0.2589 0.1295 0.1340 2.3788 0.9667 3.3261 2.5389 0.0004 0.1641 1.0294 0.8292 2.2968 1.8218 0.2114 0.0465 1.4671 4.4505 0.6902 10.7538 4.7039 18.5185 6.7729 8.6550 28.2402 3.1727 4.9554 4.0450 4.5938 0.3828 0.0380 67.0955 59.4942 35.9760 40.3401 2.9336 16.1310 71.2895 32.8447 112.9561 24.9167 23.8781 2.0927 0.5701 1.3972 20.7175 88.1120 29.3567 11.3586 4.5797 14.4924 28.3434 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