Gaussian 09 GINC-KIMIK2065 CBGUSER 000201607 EM64L-G09RevD.01 3-Nov-2017 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 268.1827999999999 0 1 AuxInfo=1/0/N:21,8,9,20,19,16,15,17,13,7,6,18,14,10,12,11,4,5,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCC3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;;s2s4s10;s1s10;s10;s5s13;s12;s14s15;s1;s3s5;s17;s18;s19;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s13;s15;s16;s5;s17;s17;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8603.inp" -scrdir="/scratch/" chk=000201607.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 000201607 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 16 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 13 13 14 15 15 16 17 17 17 18 19 19 20 20 20 21 21 12 17 11 18 7 11 31 14 18 35 7 8 9 22 23 24 25 26 27 28 29 30 11 12 13 15 14 32 16 16 33 34 19 36 37 20 21 38 39 40 41 42 43 1.3716 1.4643 1.2185 1.2154 1.4798 1.393 1.0137 1.4348 1.4105 1.0193 1.5494 1.5325 1.5301 1.1212 1.1122 1.1183 1.0954 1.0943 1.0964 1.0945 1.0975 1.0969 1.5033 1.4125 1.3924 1.4031 1.4088 1.0991 1.4079 1.3945 1.0857 1.0893 1.4978 1.1057 1.1046 1.5035 1.3296 1.0968 1.1041 1.0981 1.0975 1.0819 1.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 12 7 7 11 14 14 18 7 7 7 8 8 9 4 4 4 6 6 23 6 6 6 25 25 26 6 6 6 28 28 29 11 11 12 2 2 4 1 1 10 10 10 14 5 5 13 12 12 16 14 14 15 1 1 1 19 19 36 3 3 5 17 17 21 18 18 18 39 39 40 19 19 42 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 17 11 31 31 18 35 35 8 9 22 9 22 22 6 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 13 13 4 10 10 10 15 15 14 32 32 13 16 16 16 33 33 15 34 34 19 36 37 36 37 37 5 20 20 21 38 38 39 40 41 40 41 41 42 43 43 118.2847 120.8473 116.5235 121.1625 125.1719 115.5789 119.2282 111.5969 111.3236 106.3351 111.1015 108.0553 108.1988 113.3443 108.2738 108.6954 110.075 109.4064 106.8281 111.9096 111.7988 110.8518 107.8688 106.6594 107.5006 111.48 111.4671 111.9458 107.7936 107.1602 106.7305 121.5145 118.8602 119.5721 122.4032 123.8925 113.7031 114.022 125.1682 120.7916 119.9112 119.9271 120.1617 121.8303 118.067 120.0988 119.3241 121.242 119.4336 120.2975 120.5799 119.1224 102.9213 108.8651 108.2717 112.3591 113.0109 110.9639 122.3046 123.8772 113.8181 123.0317 113.8834 123.0841 109.5637 112.5463 112.7325 106.6807 106.7715 108.212 122.7805 124.3615 112.8578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 12 11 11 11 31 31 31 7 7 31 31 18 18 35 35 14 14 35 35 8 8 8 9 9 9 22 22 22 7 7 7 9 9 9 22 22 22 7 7 7 8 8 8 22 22 22 12 12 13 13 11 11 13 13 11 11 12 12 1 1 10 10 10 10 32 32 5 5 13 13 12 12 33 33 1 1 36 36 37 37 3 3 3 5 5 5 17 17 38 38 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 12 12 17 17 17 7 7 7 7 7 7 11 11 11 11 14 14 14 14 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 10 15 19 36 37 6 23 24 6 23 24 2 10 2 10 13 16 13 16 3 20 3 20 4 23 24 4 23 24 4 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 2 4 1 15 1 15 14 32 14 32 16 33 16 33 5 16 5 16 15 34 15 34 14 34 14 34 21 38 21 38 21 38 39 40 41 39 40 41 42 43 42 43 -173.0149 8.5339 174.1085 54.7126 -66.0167 106.2548 -131.3183 -15.622 -60.0838 62.3431 178.0394 7.8609 -172.5144 173.5631 -6.8121 -17.4317 163.2926 164.2565 -15.0192 0.4877 -179.5528 178.7427 -1.2978 65.5047 -55.9169 -173.0165 -59.2587 179.3198 62.2202 -176.8899 61.6885 -55.4111 -68.1624 52.9722 172.9004 56.7249 177.8595 -62.2123 175.2731 -63.5922 56.3359 -170.3229 -49.8172 69.6513 64.6362 -174.8581 -55.3897 -53.8255 66.6802 -173.8513 88.127 -91.4913 -89.2091 91.1725 4.8371 -176.6367 -177.8453 0.6808 177.2311 -2.6742 -0.1579 179.9369 177.7224 -2.1126 -0.6308 179.5342 -179.6649 -0.4036 0.2401 179.5014 179.7429 -0.4194 0.4542 -179.7082 0.0618 -179.7782 179.8998 0.0598 175.0641 -5.2502 -67.9945 111.6912 58.5183 -121.796 0.0832 118.5969 -118.6622 -179.8756 -61.3619 61.3791 179.5735 -0.2662 -0.0834 -179.9231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12426 LenP2D= 38459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.79D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00203 0.00251 0.00315 0.00318 0.00328 0.00424 0.00598 0.00863 0.01074 0.01161 0.01391 0.01636 0.01678 0.01802 0.01807 0.01955 0.02031 0.02036 0.02098 0.02120 0.02164 0.02201 0.02463 0.03067 0.03285 0.03386 0.03947 0.04546 0.04758 0.04873 0.04942 0.05311 0.05420 0.05495 0.05548 0.05598 0.06721 0.06921 0.07364 0.07416 0.09515 0.11283 0.13039 0.14013 0.14563 0.15533 0.15745 0.15861 0.15917 0.15959 0.15994 0.16000 0.16004 0.16009 0.16016 0.16036 0.16085 0.16099 0.16116 0.16233 0.16741 0.17010 0.17694 0.21239 0.21766 0.21983 0.22216 0.22755 0.22947 0.23071 0.23339 0.24305 0.24636 0.25183 0.25509 0.25965 0.26351 0.27725 0.29265 0.29350 0.29823 0.31469 0.31538 0.31960 0.32421 0.32819 0.33093 0.33142 0.33239 0.33512 0.33651 0.33797 0.33964 0.34079 0.34126 0.34182 0.34242 0.34292 0.34314 0.34503 0.34623 0.34942 0.35425 0.35835 0.36247 0.36804 0.37186 0.40915 0.41809 0.43291 0.44150 0.44517 0.44586 0.45201 0.45424 0.45489 0.48107 0.51512 0.53015 0.60539 0.82947 0.96841 RFO step: Lambda=-1.07446843D-08. 1 2 3 0.00167066 0.00000348 0.00000000 0.00000330 0.00000010 0.00000010 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 A71 A72 A73 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 2.63787 2.79596 2.39592 2.39778 2.77955 2.62523 1.92998 2.69769 2.63604 1.93147 2.94152 2.92534 2.92044 2.09997 2.09382 2.08738 2.09241 2.09245 2.08897 2.08960 2.08769 2.08919 2.86414 2.69436 2.66884 2.67902 2.68117 2.06325 2.67563 2.66180 2.06625 2.07428 2.84483 2.10084 2.09600 2.88663 2.56043 2.07432 2.08528 2.08590 2.08656 2.06942 2.07376 2.05904 2.14551 2.07304 2.06455 2.24157 2.01236 2.02905 1.95255 1.94399 1.84188 1.94168 1.88677 1.89236 1.98530 1.89843 1.85628 1.91216 1.91859 1.89029 1.94168 1.94835 1.93211 1.89142 1.86717 1.88003 1.93401 1.94319 1.93038 1.89440 1.88190 1.87785 2.12311 2.06944 2.08869 2.14586 2.15187 1.98463 2.03524 2.16299 2.08429 2.11016 2.10331 2.06929 2.14335 2.06332 2.07644 2.10059 2.10690 2.07548 2.10585 2.09660 2.08072 1.86443 1.89330 1.92907 1.93290 1.94331 1.90022 2.15845 2.12231 2.00242 2.16444 2.00614 2.11239 1.90101 1.90065 1.99159 1.87026 1.89937 1.89725 2.11784 2.12811 2.03723 -2.97163 0.20976 2.97324 0.88893 -1.19319 1.84876 -2.29813 -0.26562 -1.27809 0.85820 2.89072 0.05687 -3.04258 -3.09940 0.08433 -0.11871 3.03599 3.04601 -0.08248 0.00587 -3.13905 3.12416 -0.02076 1.06537 -1.06334 -3.13861 -1.11999 3.03448 0.95921 3.11317 0.98445 -1.09082 -1.18347 0.93183 3.02605 1.00316 3.11847 -1.07050 3.07907 -1.08881 1.00540 -3.09541 -0.98514 1.10177 0.99637 3.10663 -1.08964 -1.07619 1.03407 3.12098 0.82989 -2.35401 -2.24447 0.85482 0.13312 -3.04638 -3.07642 0.02726 3.06422 -0.04565 -0.01151 -3.12137 3.07930 -0.03951 -0.02144 -3.14025 -3.13863 -0.01024 -0.02816 3.10024 -3.13791 -0.00270 0.01627 -3.13171 -0.00043 -3.13569 3.11880 -0.01647 2.32272 -0.84108 -1.90194 1.21744 0.21503 -2.94877 -0.98762 1.04655 -3.11363 2.15722 -2.09179 0.03122 3.09740 -0.04537 -0.02070 3.11973 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00003 0.00002 0.00003 0.00010 0.00008 0.00009 0.00007 0.00009 0.00007 0.00220 0.00218 0.00216 0.00253 0.00251 0.00248 0.00000 -0.00011 0.00002 -0.00009 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00008 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00007 0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00007 -0.00006 0.00005 0.00001 -0.00005 -0.00003 0.00007 -0.00006 -0.00005 0.00003 0.00004 0.00010 -0.00013 0.00011 -0.00011 -0.00008 0.00013 -0.00005 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00006 -0.00008 0.00008 0.00002 -0.00007 0.00007 -0.00011 0.00005 0.00001 0.00003 -0.00004 -0.00008 0.00011 -0.00003 -0.00002 -0.00005 0.00007 0.00004 -0.00002 -0.00003 -0.00001 0.00005 -0.00005 0.00004 -0.00001 -0.00002 -0.00002 0.00002 0.00003 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00007 0.00008 -0.00002 0.00003 0.00008 -0.00010 -0.00003 0.00002 0.00001 -0.00087 -0.00101 -0.00004 -0.00001 -0.00004 -0.00190 -0.00207 -0.00193 -0.00159 -0.00176 -0.00162 0.00023 0.00023 -0.00008 -0.00008 0.00061 0.00052 0.00034 0.00024 -0.00041 -0.00069 -0.00014 -0.00041 0.00002 0.00021 0.00017 0.00005 0.00024 0.00020 0.00000 0.00018 0.00015 -0.00008 -0.00012 -0.00009 -0.00005 -0.00009 -0.00006 -0.00001 -0.00004 -0.00002 0.00045 0.00058 0.00049 0.00047 0.00060 0.00051 0.00044 0.00057 0.00048 0.00049 0.00050 0.00045 0.00046 -0.00026 -0.00012 -0.00023 -0.00009 -0.00001 -0.00007 -0.00005 -0.00011 0.00027 0.00024 0.00013 0.00009 0.00005 0.00014 0.00011 0.00020 -0.00002 -0.00002 -0.00011 -0.00011 -0.00003 -0.00003 0.00001 0.00001 0.00061 0.00052 0.00060 0.00051 0.00059 0.00050 0.00510 0.00514 0.00505 0.00536 0.00540 0.00532 -0.00007 -0.00016 0.00003 -0.00006 2.63785 2.79593 2.39590 2.39777 2.77956 2.62524 1.92997 2.69767 2.63604 1.93148 2.94160 2.92534 2.92044 2.09997 2.09379 2.08738 2.09240 2.09245 2.08897 2.08960 2.08767 2.08918 2.86415 2.69434 2.66884 2.67903 2.68118 2.06325 2.67562 2.66181 2.06624 2.07428 2.84480 2.10085 2.09599 2.88666 2.56042 2.07433 2.08522 2.08596 2.08656 2.06942 2.07375 2.05905 2.14549 2.07311 2.06449 2.24161 2.01236 2.02900 1.95252 1.94405 1.84182 1.94164 1.88680 1.89240 1.98540 1.89830 1.85639 1.91205 1.91851 1.89042 1.94163 1.94838 1.93212 1.89141 1.86719 1.88003 1.93399 1.94326 1.93030 1.89448 1.88191 1.87778 2.12318 2.06933 2.08873 2.14588 2.15190 1.98459 2.03516 2.16310 2.08426 2.11015 2.10326 2.06936 2.14340 2.06330 2.07642 2.10058 2.10695 2.07544 2.10588 2.09659 2.08070 1.86441 1.89332 1.92910 1.93287 1.94331 1.90022 2.15847 2.12231 2.00240 2.16447 2.00614 2.11236 1.90094 1.90073 1.99157 1.87028 1.89945 1.89715 2.11781 2.12813 2.03724 -2.97250 0.20875 2.97320 0.88893 -1.19323 1.84686 -2.30020 -0.26755 -1.27968 0.85645 2.88910 0.05710 -3.04235 -3.09947 0.08426 -0.11809 3.03651 3.04634 -0.08224 0.00546 -3.13973 3.12402 -0.02117 1.06539 -1.06314 -3.13845 -1.11994 3.03471 0.95940 3.11317 0.98464 -1.09067 -1.18356 0.93171 3.02595 1.00311 3.11838 -1.07056 3.07906 -1.08886 1.00539 -3.09496 -0.98457 1.10225 0.99684 3.10723 -1.08913 -1.07575 1.03464 3.12146 0.83038 -2.35351 -2.24402 0.85527 0.13286 -3.04650 -3.07665 0.02717 3.06421 -0.04572 -0.01155 -3.12148 3.07957 -0.03928 -0.02131 -3.14016 -3.13858 -0.01009 -0.02805 3.10044 -3.13792 -0.00272 0.01617 -3.13181 -0.00045 -3.13572 3.11880 -0.01646 2.32333 -0.84056 -1.90134 1.21795 0.21561 -2.94828 -0.98252 1.05169 -3.10857 2.16258 -2.08639 0.03653 3.09733 -0.04552 -0.02067 3.11966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.009572 0.001671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.203861e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 13 13 14 15 15 16 17 17 17 18 19 19 20 20 20 21 21 12 17 11 18 7 11 31 14 18 35 7 8 9 22 23 24 25 26 27 28 29 30 11 12 13 15 14 32 16 16 33 34 19 36 37 20 21 38 39 40 41 42 43 1.3959 1.4796 1.2679 1.2689 1.4709 1.3892 1.0213 1.4276 1.3949 1.0221 1.5566 1.548 1.5454 1.1113 1.108 1.1046 1.1073 1.1073 1.1054 1.1058 1.1048 1.1056 1.5156 1.4258 1.4123 1.4177 1.4188 1.0918 1.4159 1.4086 1.0934 1.0977 1.5054 1.1117 1.1092 1.5275 1.3549 1.0977 1.1035 1.1038 1.1042 1.0951 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 12 7 7 11 14 14 18 7 7 7 8 8 9 4 4 4 6 6 23 6 6 6 25 25 26 6 6 6 28 28 29 11 11 12 2 2 4 1 1 10 10 10 14 5 5 13 12 12 16 14 14 15 1 1 1 19 19 36 3 3 5 17 17 21 18 18 18 39 39 40 19 19 42 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 17 11 31 31 18 35 35 8 9 22 9 22 22 6 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 13 13 4 10 10 10 15 15 14 32 32 13 16 16 16 33 33 15 34 34 19 36 37 36 37 37 5 20 20 21 38 38 39 40 41 40 41 41 42 43 43 117.974 122.9284 118.7763 118.2901 128.4324 115.2995 116.2561 111.873 111.3822 105.5321 111.2501 108.1042 108.424 113.7491 108.7722 106.357 109.5585 109.9272 108.3059 111.2502 111.6323 110.7016 108.3704 106.9807 107.7175 110.8105 111.3367 110.6024 108.5412 107.8247 107.5928 121.6453 118.5703 119.673 122.9489 123.2932 113.7112 116.6104 123.9302 119.4208 120.9035 120.5105 118.5617 122.805 118.2194 118.9714 120.3548 120.7163 118.9164 120.6561 120.1263 119.2167 106.8239 108.4781 110.5278 110.7467 111.3437 108.8745 123.6702 121.5991 114.7304 124.0135 114.9431 121.0309 108.9199 108.8994 114.1098 107.1578 108.8257 108.7044 121.3434 121.9316 116.7249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 17 17 12 12 12 11 11 11 31 31 31 7 7 31 31 18 18 35 35 14 14 35 35 8 8 8 9 9 9 22 22 22 7 7 7 9 9 9 22 22 22 7 7 7 8 8 8 22 22 22 12 12 13 13 11 11 13 13 11 11 12 12 1 1 10 10 10 10 32 32 5 5 13 13 12 12 33 33 1 1 36 36 37 37 3 3 3 5 5 5 17 17 38 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 12 12 17 17 17 7 7 7 7 7 7 11 11 11 11 14 14 14 14 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 10 15 19 36 37 6 23 24 6 23 24 2 10 2 10 13 16 13 16 3 20 3 20 4 23 24 4 23 24 4 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 2 4 1 15 1 15 14 32 14 32 16 33 16 33 5 16 5 16 15 34 15 34 14 34 14 34 21 38 21 38 21 38 39 40 41 39 40 41 42 43 42 -170.2619 12.0184 170.3542 50.9321 -68.3646 105.9259 -131.6734 -15.2189 -73.2294 49.1713 165.6258 3.2583 -174.3272 -177.5825 4.832 -6.8013 173.9493 174.5234 -4.726 0.3365 -179.8542 179.001 -1.1896 61.0413 -60.9251 -179.8294 -64.1709 173.8627 54.9584 178.3715 56.4051 -62.4991 -67.808 53.3898 173.3796 57.4771 178.6749 -61.3353 176.4177 -62.3845 57.6054 -177.3537 -56.4446 63.1267 57.0876 177.9967 -62.4321 -61.6614 59.2477 178.8189 47.5493 -134.8747 -128.5987 48.9773 7.6275 -174.5446 -176.2661 1.5618 175.5666 -2.6156 -0.6593 -178.8416 176.431 -2.2639 -1.2283 -179.9233 -179.8305 -0.5865 -1.6135 177.6304 -179.7889 -0.1548 0.9323 -179.4336 -0.0244 -179.6618 178.6939 -0.9435 133.0823 -48.1902 -108.9733 69.7542 12.3202 -168.9523 -56.5866 59.963 -178.3976 123.5996 -119.8507 1.7886 177.4677 -2.5993 -1.1858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:21,8,9,20,19,16,15,17,13,7,6,18,14,10,12,11,4,5,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCC3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;;s2s4s10;s1s10;s10;s5s13;s12;s14s15;s1;s3s5;s17;s18;s19;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s13;s15;s16;s5;s17;s17;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.339487 0.000000 6.363025 5.383227 0.000000 3.329105 2.290103 5.090025 0.000000 5.593273 5.650189 2.301981 5.644505 0.000000 5.839798 3.818412 5.748384 2.531240 7.116390 0.000000 4.519718 2.819507 6.036502 1.479755 6.926688 1.549364 0.000000 6.295328 4.935236 5.735488 3.091889 7.173499 1.532494 2.548915 0.000000 6.153045 3.624064 4.787405 3.024096 6.383379 1.530069 2.542781 2.525473 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3.101535 5.327787 3.638034 4.273697 6.015647 4.978561 6.465229 5.938729 1.425792 2.568580 0.000000 3.699096 3.554771 2.900128 2.940415 2.499125 4.824447 4.330482 4.825345 4.673330 1.412287 2.517750 2.453798 0.000000 4.239808 4.784017 2.986410 4.320469 1.427554 6.191296 5.731858 6.040349 5.984091 2.462891 3.833784 2.846933 1.418813 0.000000 2.483458 4.444206 5.369678 4.817281 3.740309 7.153218 6.231685 7.413453 7.007408 2.455303 3.856545 1.417678 2.821545 2.454090 0.000000 3.753560 5.127589 4.379808 5.085992 2.440106 7.224294 6.541584 7.231303 7.023763 2.830123 4.342732 2.451967 2.442096 1.415880 1.408566 0.000000 1.479559 4.238040 7.789486 5.448927 6.541130 7.779920 6.515110 8.490439 7.731641 3.749790 4.308851 2.464791 4.915976 5.153475 2.895850 4.303319 0.000000 6.637323 6.449123 1.268852 5.389310 1.394933 6.435797 6.529364 5.762209 6.208186 4.477211 5.422469 5.279049 3.067936 2.541525 4.985305 3.774639 7.668327 0.000000 2.396813 4.523563 8.974536 5.995990 7.925208 8.146293 6.798701 9.048298 8.144818 4.768830 4.905847 3.701901 6.077637 6.512431 4.369217 5.769722 1.505417 8.979008 0.000000 8.057910 7.953152 2.444283 6.884211 2.462128 7.748760 7.969426 6.931874 7.483029 5.974432 6.946990 6.676979 4.572211 3.848734 6.199135 4.867210 8.995703 1.527541 10.359569 0.000000 3.561533 5.751866 10.121141 7.066275 9.007669 9.231540 7.809155 10.114784 9.348681 5.954922 6.091609 4.843078 7.245310 7.611056 5.369030 6.773625 2.526673 10.094718 1.354919 11.450271 0.000000 7.118323 4.549716 6.361676 3.438919 7.905100 1.111258 2.141084 2.168039 2.169975 5.698431 4.411730 6.952274 5.914435 7.291633 8.151430 8.294166 8.541367 7.513564 8.753346 8.792733 9.779358 0.000000 5.531441 3.729567 6.114974 2.107144 7.179728 2.192118 1.108004 2.822631 3.514765 4.480596 3.279731 5.523279 4.987081 6.329848 6.759366 7.098215 6.927413 7.085601 7.140514 8.495655 8.013038 2.439335 0.000000 4.876856 2.412091 6.373074 2.073332 7.203480 2.194336 1.104594 3.524880 2.768705 4.049977 2.556345 5.023748 4.803722 6.208841 6.374417 6.869176 6.226731 7.263579 6.304109 8.735850 7.312058 2.484679 1.793495 0.000000 6.565071 4.773010 3.442765 2.839556 5.296964 2.205646 2.902167 1.107256 2.799767 4.434122 3.911613 5.834810 3.941921 5.060865 6.638946 6.314252 8.029948 4.657575 8.752744 5.841358 9.854987 3.101906 3.291842 3.892792 0.000000 7.280636 5.448455 5.075928 3.358933 6.847488 2.210481 2.793674 1.107277 3.525668 5.503867 4.700030 6.810953 5.317897 6.495793 7.765580 7.628249 8.747786 6.260112 9.264126 7.405415 10.230292 2.542492 2.592882 3.815343 1.795792 0.000000 8.007902 5.797084 4.890973 4.110240 6.934359 2.197316 3.530909 1.105433 2.821276 6.005633 5.211471 7.414258 5.623233 6.767777 8.312468 8.032302 9.484192 6.153807 10.047822 7.167574 11.145051 2.496356 3.799702 4.366047 1.778464 1.786908 0.000000 7.391038 4.692984 5.415049 4.106738 7.035635 2.196668 3.527249 2.788572 1.105771 5.585227 4.613606 6.917395 5.440843 6.662157 7.904510 7.792572 8.776544 6.516330 9.215206 7.645033 10.433795 2.527283 4.360784 3.782209 3.109340 3.819717 2.603691 0.000000 6.183715 3.279972 6.035406 3.429976 7.168464 2.202560 2.799231 3.521417 1.104758 4.828330 3.598775 5.988193 5.130484 6.457046 7.146395 7.342983 7.498168 6.991531 7.742602 8.309319 8.941132 2.518840 3.788913 2.548666 3.829740 4.383932 3.825816 1.794472 0.000000 5.751059 3.287293 4.265809 2.802184 5.507906 2.193859 2.841760 2.828098 1.105551 3.841895 3.033996 5.171448 3.719816 4.970813 6.122039 6.036529 7.132824 5.229208 7.716043 6.528487 8.969966 3.096501 3.867569 3.144687 2.623253 3.836667 3.214493 1.787007 1.783550 0.000000 4.300557 3.228116 3.991400 1.021299 4.755252 2.966531 2.157038 2.971987 3.661205 2.532055 2.077935 3.746434 2.669266 3.929693 4.725705 4.796252 5.753669 4.784038 6.463969 6.242860 7.480044 3.912389 2.460091 2.988661 2.508373 3.097212 4.033245 4.550218 4.214108 3.268283 0.000000 4.578403 3.771681 2.174551 2.726620 2.725083 4.110441 3.930355 3.930749 3.948929 2.179986 2.720088 3.448410 1.091824 2.164803 3.912912 3.424448 5.884827 2.759313 6.946258 4.271045 8.131589 5.221079 4.621770 4.553954 2.979355 4.515568 4.638312 4.598859 4.587151 2.991558 2.382794 0.000000 2.764278 5.192558 6.398198 5.763510 4.600098 8.148180 7.143723 8.460315 8.006793 3.453224 4.750948 2.188357 3.914736 3.435370 1.093411 2.160792 2.581812 5.915329 4.078670 7.022153 4.911573 9.115445 7.626351 7.204614 7.709643 8.777165 9.378911 8.925398 8.071789 7.144644 5.704668 5.006051 0.000000 4.644783 6.200320 4.901803 6.159818 2.659775 8.259901 7.618273 8.182819 8.031375 3.927733 5.440011 3.440636 3.441334 2.183955 2.167553 1.097661 4.946867 4.049598 6.448195 4.843388 7.355343 9.341104 8.154388 7.965352 7.219030 8.568908 8.943120 8.749710 8.374213 7.014700 5.813498 4.335111 2.473099 0.000000 6.161253 6.807342 3.224331 6.230246 1.022091 7.813284 7.580973 7.388081 7.529081 4.542225 5.874210 4.778008 3.376801 2.080785 3.960861 2.555949 6.848494 2.062030 8.296259 2.530430 9.323912 8.922807 8.148686 8.152543 6.307853 7.845031 7.934642 8.006680 8.118912 6.474766 5.706973 3.726162 4.635336 2.330106 0.000000 2.113681 4.533646 7.814783 5.942471 6.395203 8.181840 7.050521 8.897722 7.931973 3.979459 4.681182 2.678938 4.997343 5.069616 2.790693 4.117468 1.111714 7.585692 2.165153 8.842068 3.187771 8.989858 7.593844 6.748174 8.371207 9.270233 9.831754 8.922754 7.674712 7.245814 6.265646 5.991700 2.350789 4.647958 6.608859 0.000000 2.137810 5.077355 7.984627 5.929410 6.579955 8.377904 7.074367 8.942510 8.453641 4.187966 4.932386 2.832207 5.212711 5.254132 2.899806 4.254525 1.109153 7.764415 2.170701 9.022695 2.678546 9.167238 7.372141 6.907517 8.426505 9.105534 9.967022 9.499532 8.321028 7.824524 6.066904 6.230985 2.342761 4.748270 6.790293 1.806629 0.000000 2.619242 3.974070 8.988770 5.744390 8.140441 7.669042 6.382812 8.714196 7.571642 4.758098 4.616733 3.924399 6.116459 6.724126 4.804873 6.150493 2.205663 9.102636 1.097685 10.525206 2.138714 8.205442 6.806176 5.747878 8.506017 8.999162 9.667768 8.623854 7.051359 7.225182 6.364217 6.880409 4.694871 6.922233 8.595921 2.633443 3.114916 0.000000 8.631490 8.505810 2.742007 7.169792 3.202226 7.929873 8.186446 6.932791 7.842571 6.521075 7.419854 7.278175 5.131430 4.514769 6.855607 5.555484 9.619060 2.155033 10.966465 1.103484 12.011077 8.930677 8.592238 9.046747 5.869483 7.276101 7.127982 7.968622 8.749650 6.973117 6.420764 4.743557 7.685190 5.548687 3.319531 9.566525 9.581473 11.161778 0.000000 8.634894 8.240217 2.762381 7.274206 3.179184 7.847303 8.250580 7.048173 7.416420 6.476257 7.327827 7.266057 5.077103 4.495144 6.865202 5.567154 9.603189 2.155011 10.929566 1.103812 12.082359 8.857375 8.857516 8.985239 5.999724 7.635836 7.136073 7.436626 8.242358 6.478380 6.725599 4.644505 7.714397 5.583809 3.293668 9.382113 9.730799 11.004775 1.776156 0.000000 8.221151 8.454931 3.368812 7.555971 2.575459 8.641514 8.740435 7.903257 8.345359 6.338967 7.473579 6.827039 4.993255 3.994161 6.129226 4.732366 9.004843 2.220470 10.431113 1.104157 11.476280 9.710341 9.272539 9.455682 6.801341 8.360778 8.200386 8.568677 9.106352 7.343440 6.926363 4.912072 6.821105 4.462149 2.189232 8.775934 8.952376 10.678071 1.795323 1.794228 0.000000 4.432002 6.251209 11.005527 7.670834 9.997966 9.679120 8.250066 10.664205 9.808114 6.787683 6.736420 5.774254 8.127430 8.587351 6.399926 7.806775 3.523944 11.045780 2.139774 12.430648 1.095091 10.125299 8.417522 7.644955 10.499531 10.763853 11.680957 10.888201 9.307240 9.528106 8.166874 8.959196 5.979363 8.418595 10.350925 4.116015 3.769810 2.490487 12.990496 13.033644 12.493474 0.000000 3.947802 6.461816 10.311378 7.539683 9.048311 9.834092 8.389130 10.592066 10.020814 6.294217 6.622998 5.081465 7.491136 7.698950 5.380045 6.745390 2.795853 10.190974 2.147765 11.484469 1.097387 10.431955 8.528244 8.004807 10.265054 10.648784 11.647625 11.110429 9.704341 9.583737 7.822677 8.433489 4.779139 7.208346 9.279195 3.464540 2.491284 3.124042 12.006655 12.190607 11.435501 1.866640 0.000000 0.3043637 0.1990911 0.1258784 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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12369 LenP2D= 38211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.76D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -956.333872733431 -956.244174317922 0.089698415508 -956.613836860196 -0.369662542274 -956.636746339327 -0.022909479130 -956.806171805664 -0.169425466337 -956.817563476692 -0.011391671028 -956.820498811387 -0.002935334695 -956.820943938048 -0.000445126660 -956.820992219532 -0.000048281484 -956.820995861872 -0.000003642340 -956.820901010279 0.000094851593 -956.820903816658 -0.000002806380 -956.820902453580 0.000001363078 -956.820904133713 -0.000001680133 -956.820904188806 -0.000000055094 -956.820904190096 -0.000000001290 -956.820904190212 -0.000000000116 -956.820904190227 -0.000000000015 -956.820904190220 0.000000000007 -956.820904190 19 9.530471611148e+02 -5.538600118341e+03 1.975537227828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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. -2.29444549e-01 -1.80103399e+00 -1.36980797e+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 42 43 8 8 8 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 1 1 1 1 1 1 -0.008822173 0.007595663 0.000580424 -0.012348418 0.019587421 0.065087211 0.020626906 0.069028578 -0.002083060 0.004679707 0.012106818 0.010723590 -0.001886703 0.007621841 0.000175911 -0.003311650 0.007643959 0.001755823 -0.008636077 0.004852229 0.002331496 0.002773373 0.002659190 -0.001596391 0.000850970 -0.001419229 0.005795117 0.000792013 -0.003938821 -0.001892323 0.007091914 -0.011711463 -0.063001725 0.007846876 0.003031811 0.000978740 0.011044736 0.006470756 0.004977836 0.012341234 -0.012816583 0.000278161 -0.006538736 -0.000130817 -0.000236407 0.004981168 -0.003906348 0.001173634 0.009461266 0.005824885 0.002052219 -0.026902509 -0.062334895 0.001019799 0.012323917 0.000188418 0.001979646 0.018064687 -0.005683160 0.001779418 -0.023943150 0.006742104 -0.003419248 -0.001664176 -0.005730857 -0.001503472 0.002093933 -0.000282187 0.000623389 0.002253292 -0.007054242 -0.007592873 0.000319004 -0.007914842 -0.000937783 -0.004796679 0.004212318 -0.005277601 0.005715007 0.001994426 -0.000524101 0.006686008 0.003081127 -0.000723156 -0.002222549 0.001229518 0.004691687 -0.000256187 -0.005551881 -0.002853766 -0.001297271 -0.006984762 -0.004657227 -0.005466184 -0.003682288 -0.002148254 -0.004518986 -0.002156844 -0.001738231 0.001184987 -0.005082053 -0.001071237 0.002792733 -0.002392284 -0.000470595 -0.002218115 -0.003533088 -0.000514825 -0.004248559 -0.003767455 -0.001635989 -0.001801285 0.000279725 0.000155995 -0.002824426 0.001597126 -0.000305671 -0.003134770 -0.003043700 0.003610199 -0.002684341 -0.003667216 -0.004053066 -0.002868882 0.010094208 0.001984312 -0.001531907 -0.013057108 -0.003517603 0.069028578 0.013199069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.840996880685 -956.841007618739 -0.000010738054 -956.841007515496 0.000000103242 -956.841007649030 -0.000000133534 -956.841007654741 -0.000000005711 -956.841007657094 -0.000000002353 -956.841007657262 -0.000000000168 -956.841007657319 -0.000000000058 -956.841007657288 0.000000000031 -956.841007657 9 9.521188813956e+02 -5.506175785249e+03 1.959898401525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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 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 O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789527 -18.741817 -18.715426 -14.051938 -14.011390 -10.014549 -9.988468 -9.970304 -9.960655 -9.958493 -9.922434 -9.919828 -9.916934 -9.916932 -9.912329 -9.912226 -9.909463 -9.902271 -9.895914 -9.873832 -9.865452 -0.969270 -0.955731 -0.927665 -0.869865 -0.829172 -0.782803 -0.726903 -0.715220 -0.698693 -0.693994 -0.663171 -0.630399 -0.620253 -0.601533 -0.583656 -0.566150 -0.535099 -0.526299 -0.507221 -0.504269 -0.493025 -0.477733 -0.446882 -0.435027 -0.431656 -0.424067 -0.415250 -0.411707 -0.404021 -0.391679 -0.390239 -0.383553 -0.372714 -0.371709 -0.364706 -0.363030 -0.357555 -0.351687 -0.338265 -0.333981 -0.328402 -0.322882 -0.317592 -0.316010 -0.308231 -0.294936 -0.285789 -0.281120 -0.276623 -0.275977 -0.248514 -0.238206 -0.234455 -0.210237 -0.198944 -0.187496 -0.183626 -0.059996 -0.050767 -0.037033 -0.011616 0.012859 0.037298 0.060191 0.065047 0.081622 0.094881 0.100119 0.100645 0.105196 0.116361 0.122153 0.123889 0.124600 0.131856 0.138794 0.140690 0.145621 0.151324 0.156747 0.160194 0.160489 0.165282 0.170825 0.174157 0.178437 0.188645 0.192600 0.194239 0.195592 0.200615 0.210490 0.219226 0.221766 0.233154 0.234703 0.240960 0.249262 0.256874 0.257901 0.262536 0.270956 0.274384 0.276158 0.281583 0.290360 0.292449 0.294960 0.296692 0.310985 0.313189 0.319123 0.323656 0.329174 0.330550 0.339757 0.343119 0.348050 0.351654 0.355082 0.358117 0.366522 0.375668 0.380583 0.387968 0.390398 0.395179 0.405972 0.409173 0.413317 0.421888 0.426186 0.433760 0.436233 0.442484 0.453188 0.475112 0.476675 0.485004 0.493194 0.497693 0.500340 0.517610 0.524494 0.535832 0.556615 0.559944 0.574885 0.585905 0.591070 0.609392 0.616677 0.641484 0.652415 0.670701 0.680120 0.689580 0.723172 0.751732 0.760315 0.773279 0.790792 0.802430 0.810926 0.817645 0.839830 0.853332 0.864603 0.882917 0.898659 0.899871 0.913920 0.928715 0.938753 0.957443 0.960231 0.969736 0.988265 0.992567 1.002504 1.014296 1.029155 1.047248 1.055910 1.072484 1.078649 1.086604 1.104378 1.115449 1.139306 1.140972 1.148144 1.159176 1.171970 1.177933 1.192821 1.207359 1.211328 1.213996 1.232708 1.242917 1.277467 1.296304 1.350160 1.354495 1.378135 1.404979 1.465005 1.491406 1.688427 1.750178 1.811111 22.291783 22.395171 22.404399 22.500031 22.537288 22.564159 22.583974 22.597755 22.604797 22.625535 22.646585 22.663928 22.679635 22.693597 22.715763 22.795380 31.484985 31.503166 41.540885 41.568823 41.592178 29.115561 29.117570 29.117418 22.044854 22.045582 15.958984 15.956637 15.955328 15.958427 15.956239 15.954471 15.952532 15.957051 15.955793 15.956163 15.955209 15.952833 15.956976 15.960074 15.957210 15.957065 2.513340 2.440493 2.460361 2.120278 2.091776 1.602473 1.596222 1.457956 1.607032 1.582110 1.660892 1.625328 1.544246 1.342116 1.526749 1.715251 1.500167 1.651400 1.321460 1.377889 1.360945 1.712710 1.433504 1.194023 1.429218 1.410029 1.181225 1.105943 1.169646 1.302280 1.378920 1.258004 1.123163 1.218175 1.219068 1.332932 1.259922 2.116712 1.516658 1.490859 1.676807 1.434818 1.292837 1.333351 1.177023 1.687318 1.434566 1.988715 1.290808 1.180044 1.819907 1.192725 1.285358 2.365722 1.994973 2.273722 1.937299 1.634270 1.822091 1.439707 1.978568 2.071601 1.258025 1.839129 1.336143 1.359806 1.372500 1.523946 1.329147 1.139127 1.230296 1.277372 1.259480 1.143483 1.360906 1.258037 1.181017 1.357686 1.347152 1.420904 1.222306 0.995956 1.613489 1.475559 1.371045 1.166947 1.429522 1.795004 1.839005 1.119866 1.257197 1.285597 1.128059 1.754534 1.352047 1.232706 1.364014 1.366925 1.403906 1.459820 1.729411 1.440439 1.531209 1.321512 1.445282 1.365605 1.499182 1.653764 1.409079 1.392945 1.393762 1.631809 1.387867 1.585268 1.507357 1.350827 1.561807 1.613630 1.781333 2.007692 1.865295 2.133619 1.725299 1.905461 2.240868 1.956413 2.286299 2.124007 1.921231 1.995578 1.587158 2.223532 1.652413 2.350881 1.877060 2.372877 2.157423 2.238404 2.298920 1.779668 2.794471 2.659536 2.127116 2.328953 2.186082 2.187640 2.303949 1.910365 2.634408 2.481207 2.132548 3.206221 2.186177 2.462176 2.120406 2.223356 2.362456 2.371954 2.412789 2.623905 2.570390 2.541942 2.631343 2.586981 2.840759 2.691228 2.765975 2.828878 2.721195 2.879587 2.819302 2.891981 2.922451 2.912498 2.895482 2.925453 2.845782 2.906830 2.969165 3.058120 2.913685 2.634354 2.556366 2.845621 2.597845 2.643031 2.615302 2.828336 2.694966 2.774253 2.729571 2.725948 2.754218 2.846999 2.708198 2.793173 2.658958 2.719551 2.764947 2.821964 2.912366 2.728689 2.822425 2.794949 2.827333 3.029210 3.495046 3.330260 3.696703 4.983752 5.157564 5.397993 57.409629 57.399680 57.405476 57.413638 57.405961 57.394680 57.404166 57.397211 57.388403 57.397637 57.398336 57.380241 57.394737 57.391253 57.398152 57.386821 80.072476 80.074073 105.846530 105.842276 105.842906 9.521188813956D+02 PT18452.500S Fri Nov 3 20:19:45 2017 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 42 43 O O O 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 H H H H H H -0.261414 -0.215689 -0.226871 -0.358175 -0.478552 -0.016672 -0.406363 -0.720094 -0.699781 0.140340 0.132423 0.207879 -0.484410 0.522066 -0.342909 -0.486885 -0.320395 0.223724 -0.098891 -0.817265 -0.568325 0.193621 0.210630 0.252021 0.208070 0.215509 0.225863 0.214118 0.232531 0.222954 0.307137 0.308697 0.250278 0.227761 0.303041 0.226711 0.221524 0.263301 0.264216 0.242265 0.240107 0.227877 0.218025 0.00000 -10.01455 -9.98847 -9.97030 -9.96065 -9.95849 -9.92243 -9.91983 -9.91693 -9.91693 -9.91233 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5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 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|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|42 H 1S|2S|43 H 1S|2S 1.13235 0.85930 0.94775 0.90886 0.95093 1.17525 1.29903 0.14404 0.36066 0.45266 1.13252 0.85918 0.97280 0.86583 1.07858 1.23574 1.06074 0.34535 0.38194 0.32243 1.13251 0.85922 0.97144 0.86387 1.30289 1.04833 1.02953 0.44063 0.23006 0.38860 1.15918 0.83115 0.82519 0.71061 1.07813 0.96939 1.05900 0.33455 0.13496 0.26867 1.15916 0.83110 0.82606 0.74099 0.97190 0.98452 1.15856 0.11406 0.18570 0.48514 1.17438 0.81420 0.72785 0.53660 0.84203 0.89936 0.85624 0.02564 0.12728 0.01207 1.17433 0.81424 0.73127 0.63796 0.92582 0.75981 0.94676 0.11516 0.07490 0.22306 1.17426 0.81434 0.72415 0.69494 0.88935 0.91357 0.89937 0.17902 0.22685 0.19614 1.17426 0.81433 0.72505 0.69421 0.92070 0.91968 0.86389 0.20984 0.22573 0.13743 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0.50798 0.24138 0.50898 0.26514 0.51153 0.28324 0.51068 0.27003 0.51122 0.28296 0.51044 0.26577 0.51013 0.26858 0.49528 0.18605 0.50435 0.16972 0.51628 0.23723 0.51533 0.26393 0.49735 0.19969 0.51029 0.27330 0.51337 0.27704 0.51079 0.23578 0.50364 0.23820 0.50343 0.23734 0.51124 0.27676 0.51225 0.26399 0.51274 0.27162 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 42 43 O O O 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 H H H H H H -0.230843 -0.255102 -0.267064 -0.370835 -0.457220 -0.015638 -0.403307 -0.711998 -0.685104 0.193009 0.140717 0.186045 -0.506124 0.506130 -0.333546 -0.480668 -0.347394 0.216156 -0.061433 -0.780464 -0.556932 0.191984 0.214687 0.250639 0.225882 0.205227 0.219298 0.205816 0.223790 0.221298 0.318668 0.325932 0.246483 0.220736 0.302961 0.216404 0.209595 0.253437 0.258160 0.259231 0.211999 0.223755 0.215634 0.00000 8.50992714e-02 -2.23380834e+00 -7.05311143e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2163 -5.6778 -1.7927 5.9580 -115.2759 -99.6494 -128.9684 -0.1154 2.2480 -5.1353 -0.6447 14.9818 -14.3372 -0.1154 2.2480 -5.1353 -101.6877 -98.7918 7.8970 51.6340 -59.2798 1.3738 -0.4859 -4.4010 -4.2305 -7.0910 -6202.3751 -3907.8670 -400.6781 -191.8023 120.7702 -134.4390 -17.7760 -16.5587 10.1921 -1598.0837 -1181.7318 -817.1723 46.4717 6.2743 9.8328 0 -956.8410077 4.014E-9 6.774E-6 -0.4793087,11.1386336,-10.6593249,-0.0858107,1.6713372,-3.8179464 C01 [X(C16H22N2O3)] 0.0850993 -2.2338083 -0.7053111 @ 0.000003810 0.000008023 0.000005991 0.000009481 -0.000007385 -0.000008916 0.000003625 -0.000007718 -0.000009379 -0.000002787 -0.000001762 -0.000017851 0.000008728 0.000002315 -0.000005458 0.000008412 0.000004831 0.000015446 -0.000019659 0.000002522 0.000005763 0.000000897 0.000001917 0.000005565 0.000007665 0.000007541 0.000010793 -0.000018842 -0.000003988 -0.000001638 0.000003185 0.000006699 0.000019089 -0.000003904 0.000005029 -0.000009672 0.000007714 0.000001677 0.000000862 -0.000002547 0.000002638 -0.000000950 0.000001996 -0.000008121 0.000000457 -0.000002097 0.000003808 -0.000002167 -0.000005652 0.000000340 -0.000008827 -0.000013362 -0.000000443 0.000032020 0.000008801 -0.000001716 -0.000004461 -0.000007813 0.000001091 -0.000014474 0.000000314 -0.000003099 -0.000001810 0.000000546 -0.000003212 0.000004216 0.000014750 -0.000007676 0.000005326 0.000004502 0.000004783 0.000002721 -0.000000974 -0.000000320 0.000004910 0.000002595 -0.000000920 0.000004788 0.000003345 -0.000000713 0.000005817 -0.000001530 -0.000002553 0.000003945 -0.000002562 -0.000010064 0.000004409 -0.000001163 -0.000000502 0.000001359 -0.000005700 -0.000000567 -0.000001148 -0.000003253 0.000001320 -0.000003047 0.000004623 0.000000034 -0.000006386 -0.000000241 -0.000000795 -0.000004763 0.000001228 -0.000003476 -0.000004157 -0.000001790 0.000000022 -0.000004410 -0.000003745 0.000004334 -0.000007135 -0.000001314 0.000002886 -0.000004892 0.000006419 -0.000001805 0.000000587 -0.000002343 -0.000002560 0.000001692 -0.000002630 -0.000001660 -0.000001705 0.000000584 0.000002652 -0.000005641 0.000000691 0.000006592 -0.000006872 268.1827999999999 AuxInfo=1/0/N:21,8,9,20,19,16,15,17,13,7,6,18,14,10,12,11,4,5,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCC3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;;s2s4s10;s1s10;s10;s5s13;s12;s14s15;s1;s3s5;s17;s18;s19;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s13;s15;s16;s5;s17;s17;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000201607 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:21,8,9,20,19,16,15,17,13,7,6,18,14,10,12,11,4,5,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCC3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;;s2s4s10;s1s10;s10;s5s13;s12;s14s15;s1;s3s5;s17;s18;s19;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s13;s15;s16;s5;s17;s17;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10333.inp" -scrdir="/scratch/" chk=000201607-Freq.chk nprocshared=4 mem=3GB #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 000201607 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 16 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 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| 0.000057 0.000014 0.051129 0.012573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.680348e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1637.3174663101 254 592 254 78 78 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 43 43 43 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 0 0 268.1827999999999 AuxInfo=1/0/N:21,8,9,20,19,16,15,17,13,7,6,18,14,10,12,11,4,5,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCC3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;;s2s4s10;s1s10;s10;s5s13;s12;s14s15;s1;s3s5;s17;s18;s19;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s13;s15;s16;s5;s17;s17;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.951815 0.000000 6.587592 5.911038 0.000000 3.972480 2.335242 4.594946 0.000000 5.666922 5.997096 2.349128 5.281095 0.000000 6.326214 3.855615 5.311947 2.535856 6.796430 0.000000 5.080142 2.884138 5.567466 1.470872 6.600082 1.556585 0.000000 7.010933 4.936695 4.542796 3.071271 6.372170 1.548022 2.571913 0.000000 6.336588 3.626069 5.159467 3.090683 6.545471 1.545433 2.562306 2.553215 0.000000 2.400911 2.452407 4.249305 2.433203 3.785291 4.703310 3.832717 5.083351 4.633146 0.000000 2.851552 1.267867 4.870139 1.389215 5.015360 3.527111 2.512943 4.262365 3.553175 1.515639 0.000000 1.395900 3.101535 5.327786 3.638034 4.273696 6.015647 4.978560 6.465228 5.938728 1.425791 2.568580 0.000000 3.699096 3.554770 2.900128 2.940415 2.499126 4.824447 4.330482 4.825344 4.673330 1.412287 2.517750 2.453798 0.000000 4.239807 4.784016 2.986410 4.320470 1.427554 6.191297 5.731858 6.040350 5.984091 2.462891 3.833784 2.846932 1.418814 0.000000 2.483458 4.444205 5.369677 4.817281 3.740309 7.153219 6.231684 7.413452 7.007408 2.455302 3.856545 1.417678 2.821545 2.454089 0.000000 3.753560 5.127589 4.379808 5.085993 2.440106 7.224295 6.541584 7.231303 7.023763 2.830124 4.342732 2.451967 2.442096 1.415880 1.408566 0.000000 1.479560 4.238040 7.789486 5.448927 6.541131 7.779920 6.515110 8.490439 7.731641 3.749790 4.308852 2.464791 4.915976 5.153475 2.895850 4.303320 0.000000 6.637322 6.449123 1.268853 5.389311 1.394933 6.435798 6.529364 5.762210 6.208186 4.477211 5.422469 5.279049 3.067936 2.541525 4.985305 3.774639 7.668327 0.000000 2.396813 4.523564 8.974536 5.995990 7.925207 8.146293 6.798700 9.048298 8.144818 4.768830 4.905847 3.701901 6.077637 6.512431 4.369217 5.769722 1.505416 8.979008 0.000000 8.057909 7.953152 2.444284 6.884212 2.462128 7.748761 7.969426 6.931875 7.483028 5.974432 6.946990 6.676978 4.572211 3.848734 6.199135 4.867210 8.995703 1.527541 10.359569 0.000000 3.561534 5.751867 10.121142 7.066276 9.007670 9.231541 7.809155 10.114784 9.348681 5.954922 6.091610 4.843078 7.245311 7.611056 5.369030 6.773626 2.526673 10.094718 1.354919 11.450272 0.000000 7.118323 4.549716 6.361674 3.438919 7.905099 1.111258 2.141084 2.168038 2.169976 5.698431 4.411729 6.952274 5.914434 7.291633 8.151430 8.294167 8.541367 7.513564 8.753346 8.792733 9.779359 0.000000 5.531440 3.729567 6.114973 2.107144 7.179728 2.192119 1.108004 2.822632 3.514766 4.480597 3.279731 5.523278 4.987081 6.329848 6.759365 7.098215 6.927413 7.085601 7.140514 8.495655 8.013038 2.439335 0.000000 4.876855 2.412091 6.373073 2.073331 7.203480 2.194336 1.104594 3.524880 2.768706 4.049977 2.556345 5.023748 4.803721 6.208841 6.374417 6.869176 6.226730 7.263579 6.304109 8.735850 7.312058 2.484679 1.793495 0.000000 6.565071 4.773010 3.442765 2.839556 5.296964 2.205646 2.902167 1.107256 2.799768 4.434122 3.911613 5.834810 3.941921 5.060866 6.638946 6.314252 8.029948 4.657576 8.752744 5.841359 9.854987 3.101906 3.291842 3.892791 0.000000 7.280635 5.448455 5.075927 3.358933 6.847488 2.210481 2.793675 1.107276 3.525668 5.503867 4.700031 6.810953 5.317896 6.495794 7.765580 7.628249 8.747786 6.260112 9.264126 7.405415 10.230293 2.542492 2.592883 3.815344 1.795792 0.000000 8.007902 5.797084 4.890972 4.110239 6.934359 2.197316 3.530910 1.105433 2.821277 6.005633 5.211471 7.414257 5.623232 6.767777 8.312468 8.032302 9.484191 6.153807 10.047821 7.167574 11.145051 2.496355 3.799702 4.366047 1.778463 1.786907 0.000000 7.391037 4.692984 5.415049 4.106738 7.035635 2.196669 3.527249 2.788572 1.105771 5.585228 4.613606 6.917395 5.440842 6.662157 7.904510 7.792572 8.776544 6.516331 9.215206 7.645033 10.433795 2.527283 4.360784 3.782209 3.109340 3.819716 2.603691 0.000000 6.183714 3.279972 6.035406 3.429976 7.168464 2.202560 2.799231 3.521417 1.104759 4.828330 3.598774 5.988193 5.130484 6.457046 7.146395 7.342983 7.498168 6.991531 7.742602 8.309320 8.941133 2.518840 3.788913 2.548666 3.829740 4.383932 3.825816 1.794473 0.000000 5.751058 3.287293 4.265808 2.802184 5.507906 2.193859 2.841760 2.828098 1.105551 3.841895 3.033996 5.171447 3.719816 4.970813 6.122039 6.036529 7.132824 5.229207 7.716043 6.528487 8.969966 3.096501 3.867569 3.144687 2.623252 3.836667 3.214493 1.787007 1.783551 0.000000 4.300557 3.228117 3.991400 1.021300 4.755253 2.966531 2.157038 2.971987 3.661205 2.532056 2.077935 3.746434 2.669266 3.929694 4.725705 4.796252 5.753669 4.784038 6.463969 6.242860 7.480044 3.912389 2.460091 2.988661 2.508373 3.097212 4.033244 4.550218 4.214109 3.268283 0.000000 4.578402 3.771680 2.174551 2.726620 2.725084 4.110442 3.930354 3.930749 3.948929 2.179986 2.720088 3.448409 1.091823 2.164803 3.912911 3.424448 5.884827 2.759313 6.946257 4.271046 8.131589 5.221079 4.621770 4.553953 2.979356 4.515568 4.638312 4.598859 4.587151 2.991558 2.382795 0.000000 2.764279 5.192558 6.398198 5.763510 4.600098 8.148180 7.143722 8.460315 8.006792 3.453224 4.750948 2.188357 3.914736 3.435369 1.093411 2.160792 2.581813 5.915328 4.078670 7.022152 4.911574 9.115445 7.626350 7.204613 7.709642 8.777164 9.378911 8.925398 8.071789 7.144644 5.704668 5.006050 0.000000 4.644783 6.200320 4.901804 6.159819 2.659774 8.259902 7.618273 8.182819 8.031375 3.927733 5.440011 3.440636 3.441334 2.183955 2.167554 1.097661 4.946867 4.049597 6.448195 4.843387 7.355343 9.341103 8.154388 7.965352 7.219030 8.568908 8.943120 8.749710 8.374214 7.014700 5.813498 4.335111 2.473099 0.000000 6.161253 6.807341 3.224332 6.230246 1.022091 7.813285 7.580973 7.388081 7.529081 4.542225 5.874210 4.778008 3.376801 2.080785 3.960860 2.555948 6.848494 2.062030 8.296259 2.530430 9.323912 8.922807 8.148687 8.152543 6.307853 7.845031 7.934642 8.006680 8.118913 6.474766 5.706973 3.726162 4.635335 2.330105 0.000000 2.113681 4.533646 7.814783 5.942471 6.395203 8.181840 7.050521 8.897722 7.931974 3.979459 4.681182 2.678938 4.997344 5.069616 2.790693 4.117469 1.111714 7.585692 2.165153 8.842068 3.187771 8.989858 7.593843 6.748174 8.371208 9.270233 9.831754 8.922754 7.674712 7.245814 6.265646 5.991700 2.350789 4.647958 6.608859 0.000000 2.137811 5.077355 7.984627 5.929411 6.579955 8.377905 7.074367 8.942510 8.453642 4.187966 4.932387 2.832207 5.212711 5.254131 2.899806 4.254525 1.109153 7.764414 2.170701 9.022695 2.678547 9.167238 7.372141 6.907517 8.426505 9.105534 9.967022 9.499533 8.321028 7.824524 6.066904 6.230984 2.342761 4.748270 6.790293 1.806629 0.000000 2.619242 3.974070 8.988769 5.744390 8.140441 7.669042 6.382811 8.714196 7.571642 4.758097 4.616733 3.924399 6.116459 6.724125 4.804873 6.150493 2.205662 9.102635 1.097685 10.525206 2.138714 8.205442 6.806175 5.747878 8.506016 8.999162 9.667768 8.623854 7.051359 7.225182 6.364217 6.880408 4.694871 6.922233 8.595921 2.633442 3.114916 0.000000 8.631490 8.505810 2.742007 7.169792 3.202227 7.929873 8.186446 6.932791 7.842570 6.521076 7.419854 7.278175 5.131431 4.514769 6.855607 5.555484 9.619061 2.155034 10.966465 1.103485 12.011078 8.930677 8.592238 9.046747 5.869483 7.276100 7.127982 7.968622 8.749650 6.973117 6.420764 4.743558 7.685190 5.548687 3.319532 9.566526 9.581473 11.161778 0.000000 8.634894 8.240216 2.762382 7.274206 3.179184 7.847303 8.250580 7.048173 7.416419 6.476257 7.327827 7.266057 5.077102 4.495144 6.865202 5.567154 9.603189 2.155011 10.929565 1.103812 12.082359 8.857374 8.857516 8.985239 5.999724 7.635836 7.136072 7.436626 8.242358 6.478379 6.725598 4.644505 7.714396 5.583808 3.293669 9.382114 9.730798 11.004775 1.776156 0.000000 8.221150 8.454931 3.368812 7.555971 2.575459 8.641514 8.740435 7.903256 8.345358 6.338967 7.473578 6.827039 4.993255 3.994161 6.129226 4.732366 9.004843 2.220470 10.431113 1.104156 11.476280 9.710340 9.272538 9.455681 6.801340 8.360777 8.200385 8.568677 9.106352 7.343439 6.926362 4.912072 6.821105 4.462149 2.189232 8.775934 8.952376 10.678070 1.795323 1.794228 0.000000 4.432002 6.251209 11.005527 7.670834 9.997966 9.679120 8.250065 10.664205 9.808114 6.787683 6.736420 5.774255 8.127430 8.587351 6.399926 7.806776 3.523944 11.045781 2.139775 12.430648 1.095091 10.125299 8.417521 7.644954 10.499531 10.763853 11.680957 10.888202 9.307240 9.528106 8.166875 8.959196 5.979363 8.418595 10.350925 4.116015 3.769811 2.490487 12.990497 13.033644 12.493474 0.000000 3.947803 6.461817 10.311378 7.539684 9.048311 9.834093 8.389131 10.592066 10.020815 6.294218 6.622999 5.081465 7.491137 7.698950 5.380046 6.745391 2.795853 10.190975 2.147766 11.484470 1.097387 10.431955 8.528244 8.004807 10.265054 10.648785 11.647625 11.110430 9.704341 9.583738 7.822678 8.433489 4.779140 7.208346 9.279195 3.464540 2.491285 3.124043 12.006656 12.190607 11.435501 1.866640 0.000000 C16H22N2O3 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 0 0 268.1827999999999 AuxInfo=1/0/N:21,8,9,20,19,16,15,17,13,7,6,18,14,10,12,11,4,5,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCC3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;;s2s4s10;s1s10;s10;s5s13;s12;s14s15;s1;s3s5;s17;s18;s19;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s13;s15;s16;s5;s17;s17;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3043637 0.1990911 0.1258784 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= 14535 NPrTT= 73660 LenC2= 12369 LenP2D= 38211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.76D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -956.359489001171 -956.056341385976 0.303147615195 -956.555490698557 -0.499149312580 -956.744521830667 -0.189031132110 -956.813446128611 -0.068924297944 -956.836978593419 -0.023532464808 -956.840388358381 -0.003409764962 -956.840863915161 -0.000475556780 -956.840953669861 -0.000089754700 -956.840961978401 -0.000008308541 -956.840996948202 -0.000034969801 -956.840999324968 -0.000002376766 -956.840998475584 0.000000849384 -956.840999590076 -0.000001114492 -956.840999655358 -0.000000065282 -956.840999657969 -0.000000002610 -956.840999658214 -0.000000000245 -956.840999658202 0.000000000012 -956.840999658249 -0.000000000047 -956.840999658 19 9.521189505693e+02 -5.506175863152e+03 1.959898446615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215656 IEndB= 215656 NGot= 402653184 MDV= 402518939 LenX= 402518939 LenY= 402453982 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. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 5.51D+02 1.13D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.96D+02 3.03D+00. 129 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 6.47D-01 5.64D-02. 129 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 3.62D-04 1.39D-03. 77 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 3.00D-08 1.36D-05. 7 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.33D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.06D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 603 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.448 -11.882 221.527 2.330 -0.253 125.246 486.728 -10.876 390.102 -9.187 4.049 219.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4862.700S Fri Nov 3 20:40:13 2017 -18.78953 -18.74182 -18.71543 -14.05194 -14.01139 -10.01455 -9.98847 -9.97030 -9.96065 -9.95849 -9.92243 -9.91983 -9.91693 -9.91693 -9.91233 -9.91223 -9.90946 -9.90227 -9.89591 -9.87383 -9.86545 -0.96927 -0.95573 -0.92766 -0.86987 -0.82917 -0.78280 -0.72690 -0.71522 -0.69869 -0.69399 -0.66317 -0.63040 -0.62025 -0.60153 -0.58366 -0.56615 -0.53510 -0.52630 -0.50722 -0.50427 -0.49302 -0.47773 -0.44688 -0.43503 -0.43166 -0.42407 -0.41525 -0.41171 -0.40402 -0.39168 -0.39024 -0.38355 -0.37271 -0.37171 -0.36471 -0.36303 -0.35756 -0.35169 -0.33827 -0.33398 -0.32840 -0.32288 -0.31759 -0.31601 -0.30823 -0.29494 -0.28579 -0.28112 -0.27662 -0.27598 -0.24851 -0.23821 -0.23446 -0.21024 -0.19894 -0.18750 -0.18363 -0.05999 -0.05077 -0.03703 -0.01162 0.01286 0.03730 0.06019 0.06505 0.08162 0.09488 0.10012 0.10065 0.10520 0.11636 0.12215 0.12389 0.12460 0.13186 0.13879 0.14070 0.14562 0.15133 0.15675 0.16020 0.16049 0.16528 0.17083 0.17416 0.17843 0.18864 0.19260 0.19424 0.19559 0.20061 0.21049 0.21923 0.22177 0.23315 0.23470 0.24096 0.24927 0.25688 0.25790 0.26254 0.27096 0.27439 0.27616 0.28158 0.29036 0.29245 0.29496 0.29669 0.31099 0.31319 0.31913 0.32366 0.32917 0.33055 0.33976 0.34312 0.34805 0.35165 0.35508 0.35812 0.36653 0.37567 0.38059 0.38797 0.39041 0.39519 0.40598 0.40918 0.41332 0.42189 0.42619 0.43377 0.43623 0.44249 0.45319 0.47511 0.47668 0.48500 0.49319 0.49769 0.50034 0.51762 0.52450 0.53584 0.55662 0.55994 0.57489 0.58590 0.59107 0.60940 0.61668 0.64149 0.65241 0.67070 0.68012 0.68958 0.72318 0.75173 0.76031 0.77328 0.79079 0.80243 0.81093 0.81765 0.83983 0.85333 0.86460 0.88292 0.89866 0.89988 0.91392 0.92872 0.93876 0.95744 0.96023 0.96974 0.98827 0.99257 1.00251 1.01430 1.02916 1.04725 1.05591 1.07248 1.07865 1.08660 1.10438 1.11545 1.13931 1.14097 1.14814 1.15918 1.17197 1.17793 1.19282 1.20736 1.21133 1.21400 1.23271 1.24293 1.27747 1.29631 1.35017 1.35450 1.37814 1.40498 1.46501 1.49141 1.68842 1.75017 1.81111 22.29178 22.39517 22.40440 22.50003 22.53729 22.56416 22.58397 22.59776 22.60480 22.62554 22.64659 22.66393 22.67963 22.69360 22.71576 22.79538 31.48498 31.50317 41.54088 41.56882 41.59218 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 42 43 O O O 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 H H H H H H -0.230850 -0.255096 -0.267059 -0.370795 -0.457154 -0.015571 -0.403362 -0.712001 -0.685133 0.193135 0.140671 0.186055 -0.506201 0.506097 -0.333549 -0.480675 -0.347407 0.216111 -0.061429 -0.780455 -0.556917 0.191978 0.214692 0.250649 0.225879 0.205226 0.219294 0.205818 0.223796 0.221305 0.318657 0.325922 0.246485 0.220737 0.302952 0.216408 0.209597 0.253427 0.258156 0.259228 0.211997 0.223752 0.215631 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 O O O N N C C C C C C C C C C C C C C C C -0.230850 -0.255096 -0.267059 -0.052138 -0.154202 0.176406 0.061979 -0.061602 -0.034213 0.193135 0.140671 0.186055 -0.180279 0.506097 -0.087064 -0.259939 0.078597 0.216111 0.191998 -0.051074 -0.117534 0.00000 1.40162270e-01 -2.22420357e+00 -7.26642222e-01 2.91447804e+02 -1.18816517e+01 2.21526718e+02 2.33019869e+00 -2.52947570e-01 1.25245921e+02 -7.4076 -4.2087 0.0003 0.0005 0.0009 4.6160 21.9838 22.8789 31.8915 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8676 22.4785 31.8174 49.8713 55.2087 58.6061 61.4762 71.0218 78.4538 91.1350 104.6602 124.1202 128.6328 180.1713 193.6145 220.7204 236.5654 250.0187 254.5649 272.1680 282.6521 332.3111 353.7404 362.8056 365.1855 378.5841 382.8304 413.9564 464.4539 498.4402 521.1771 566.4794 573.5568 601.4220 612.9877 623.7782 636.5519 652.8687 661.2136 707.6015 763.3872 769.0426 781.8264 789.3561 806.9161 891.8844 915.5924 916.5997 922.2142 929.9445 943.1723 948.0755 952.7661 955.1367 969.4637 972.7614 982.7818 993.9851 1007.7711 1016.2771 1039.6268 1081.4598 1128.5468 1146.0017 1147.3523 1161.3804 1189.1058 1211.3805 1215.9365 1220.8214 1241.1250 1257.2384 1263.4467 1282.4950 1287.3050 1303.6772 1329.6816 1341.3060 1356.2197 1380.9993 1381.2444 1389.1104 1398.3459 1406.1672 1432.2717 1448.4297 1450.1636 1462.4785 1463.4436 1470.0046 1476.5105 1478.7017 1482.6474 1484.3564 1493.9350 1511.1888 1590.3284 1598.8713 1617.4452 1625.0924 1666.9828 2938.8832 2962.3745 2965.5227 2980.0143 2988.1233 2994.7338 3006.0332 3057.1670 3065.6837 3068.6256 3075.3211 3083.2099 3091.8937 3095.7285 3098.6874 3115.1196 3131.3623 3166.4113 3180.9939 3202.9661 3536.3005 3552.2629 4.1432 4.7364 3.8157 4.3199 3.5065 1.6172 3.0358 2.7438 2.1828 2.7471 3.3201 4.4554 3.4690 4.3431 4.7062 1.1491 3.2238 1.1438 4.2978 4.1865 3.4314 3.9501 5.9322 3.9172 2.1849 2.0598 3.9183 3.2372 3.2977 3.1496 2.9665 1.6075 2.8226 2.7984 1.8916 2.4515 1.2232 4.3984 4.2802 5.5400 4.0509 4.2868 3.3359 4.6256 1.6053 2.2698 1.5304 1.5375 1.4400 3.3495 2.3835 1.4862 1.3625 1.6534 3.2659 2.0612 1.6000 1.9996 2.0066 1.2718 1.6249 2.0020 2.2081 2.0725 1.6627 1.4834 1.9834 2.4357 1.2684 2.5028 1.7269 1.3329 2.1210 1.2469 1.6309 1.6139 1.5448 1.3501 1.3054 1.2395 5.3602 1.2426 1.2333 4.7280 1.1994 1.0453 1.1163 1.1752 1.0851 1.1021 1.0582 1.6138 1.1688 1.5733 1.1347 2.5526 7.1013 7.2416 4.8183 6.1024 4.7952 1.0562 1.0787 1.0376 1.0366 1.0659 1.0362 1.1046 1.0998 1.0987 1.0990 1.0991 1.0997 1.0616 1.0999 1.0986 1.0901 1.0945 1.0932 1.0924 1.1139 1.0765 1.0775 0.0012 0.0014 0.0023 0.0063 0.0063 0.0033 0.0068 0.0082 0.0079 0.0134 0.0214 0.0404 0.0338 0.0831 0.1039 0.0330 0.1063 0.0421 0.1641 0.1827 0.1615 0.2570 0.4374 0.3038 0.1717 0.1739 0.3383 0.3268 0.4191 0.4610 0.4748 0.3039 0.5471 0.5964 0.4188 0.5620 0.2920 1.1046 1.1025 1.6343 1.3909 1.4938 1.2014 1.6981 0.6158 1.0638 0.7559 0.7611 0.7215 1.7067 1.2493 0.7871 0.7287 0.8887 1.8085 1.1492 0.9105 1.1640 1.2007 0.7739 1.0347 1.3796 1.6569 1.6037 1.2896 1.1789 1.6524 2.1058 1.1049 2.1978 1.5673 1.2413 1.9948 1.2083 1.5924 1.6161 1.6092 1.4311 1.4146 1.3928 6.0252 1.4127 1.4209 5.5080 1.4496 1.2920 1.3831 1.4809 1.3692 1.4031 1.3592 2.0790 1.5138 2.0424 1.4921 3.4346 10.5819 10.9072 7.4269 9.4952 7.8508 5.3749 5.5775 5.3764 5.4236 5.6075 5.4753 5.8810 6.0563 6.0840 6.0972 6.1243 6.1592 5.9794 6.2103 6.2152 6.2323 6.3233 6.4577 6.5124 6.7328 7.9319 8.0108 4.5073 0.1365 0.8625 12.4203 0.2295 1.4326 1.6895 1.6948 0.9881 2.9568 1.3087 1.2978 0.7399 2.6133 3.7226 0.8061 2.9847 0.3746 3.8278 3.1631 1.0581 5.0889 1.6676 2.7628 1.0322 2.7070 4.0026 6.4085 2.8870 23.0033 17.4301 45.8650 40.3777 14.7187 15.5561 10.4956 53.3312 0.9900 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