Gaussian 09 GINC-KIMIK2104 CBGUSER 000006715 EM64L-G09RevD.01 14-Apr-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 222.1326999999999 0 1 AuxInfo=1/0/N:15,17,9,10,12,16,8,14,7,13,11,6,5,1,4,3,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:32OOOONCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s7;s8;s5s9;s4s7;s8;s2s11;s3s12s13;s5;s2s3;s4;s6;s9;s9;s10;s10;s12;s15;s15;s15;s1;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10393.inp" -scrdir="/scratch/" chk=000006715.chk nprocshared=8 mem=21GB #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 000006715 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 16 16 16 16 14 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 15.9949146 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 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 0 2 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 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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 15 15 15 16 16 17 17 17 6 27 13 16 14 16 11 17 6 10 15 7 18 8 11 9 12 10 19 20 21 22 13 14 23 14 24 25 26 28 29 30 31 32 1.4306 0.9717 1.361 1.442 1.361 1.442 1.359 1.4278 1.4758 1.4659 1.4603 1.516 1.0976 1.4179 1.4053 1.5077 1.4037 1.5311 1.0965 1.0977 1.0981 1.0971 1.3794 1.3792 1.0851 1.374 1.0956 1.0956 1.0958 1.0961 1.096 1.0954 1.0934 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 14 11 6 6 10 1 1 1 5 5 7 6 6 8 7 7 9 8 8 8 10 10 19 5 5 5 9 9 21 4 4 7 8 8 14 2 2 11 3 3 12 5 5 5 24 24 25 2 2 2 3 3 28 4 4 4 30 30 31 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 16 16 17 10 15 15 5 7 18 7 18 18 8 11 11 9 12 12 10 19 20 19 20 20 9 21 22 21 22 22 7 13 13 14 23 23 11 14 14 12 13 13 24 25 26 25 26 26 3 28 29 28 29 29 30 31 32 31 32 32 107.3975 101.003 100.999 117.1429 110.9539 112.3473 111.2983 114.0595 106.5597 107.8298 112.5944 107.6363 107.9203 120.3357 119.6718 119.951 120.2194 120.2437 119.466 113.3224 109.7646 107.8649 108.7563 109.2805 107.702 109.8515 111.017 110.6978 110.3317 107.9207 106.9388 121.719 120.1138 118.1667 118.0808 121.0835 120.8354 125.8756 112.3471 121.7773 125.8751 112.353 121.7718 112.6061 110.7325 110.2379 108.5322 107.9467 106.5596 113.2976 108.6813 108.668 108.6799 108.6868 108.7405 111.7852 110.1521 107.9208 110.4407 108.2709 108.1489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 16 16 13 13 13 16 16 14 14 14 17 17 11 11 11 10 10 10 15 15 15 6 6 6 15 15 15 6 6 6 10 10 10 1 1 5 5 18 18 6 6 11 11 6 6 8 8 7 7 7 12 12 12 7 7 9 9 8 8 8 19 19 19 20 20 20 4 4 7 7 8 8 23 23 2 2 11 11 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 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 6 6 6 13 13 16 16 16 14 14 16 16 16 11 11 17 17 17 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 5 7 18 11 14 3 28 29 12 13 2 28 29 7 13 30 31 32 1 7 18 1 7 18 9 21 22 9 21 22 24 25 26 24 25 26 8 11 8 11 8 11 9 12 9 12 4 13 4 13 10 19 20 10 19 20 14 23 14 23 5 21 22 5 21 22 5 21 22 2 14 2 14 3 13 3 13 3 12 3 12 69.1682 -165.9613 -50.3133 179.8868 -0.1272 0.0504 -120.8606 120.9609 -179.996 -0.1223 0.0421 120.9539 -120.8578 -120.0018 59.7587 33.021 -90.1606 151.9738 69.0349 -52.5577 -171.3744 -56.2718 -177.8645 63.3188 65.8451 -56.4612 -175.0689 -168.2614 69.4323 -49.1754 67.2755 -54.4423 -172.1105 -57.8427 -179.5605 62.7713 -104.2059 73.4489 21.5564 -160.7888 140.207 -42.1382 -4.2822 178.7956 178.0695 1.1473 1.3543 -178.4107 179.0182 -0.7467 16.661 138.4633 -104.4534 -166.3928 -44.5906 72.4927 -0.9301 178.8893 -177.8754 1.944 -46.5519 76.1602 -167.3282 -168.9162 -46.2041 70.3076 73.7619 -163.526 -47.0143 0.3784 -179.6063 -179.8527 0.1626 -179.7913 0.346 0.3888 -179.4739 0.1721 -179.9482 -179.8412 0.0385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 192 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= 8778 NPrTT= 44953 LenC2= 8066 LenP2D= 26920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.27D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00364 0.00517 0.00588 0.00648 0.00740 0.01053 0.01316 0.01388 0.01658 0.01894 0.02099 0.02179 0.02277 0.02305 0.02373 0.02441 0.03514 0.04547 0.05352 0.05644 0.06094 0.07100 0.07245 0.07641 0.07758 0.08115 0.08827 0.08976 0.09216 0.09745 0.10319 0.10856 0.11247 0.11520 0.11774 0.14058 0.15075 0.15572 0.15894 0.15961 0.16067 0.16079 0.16516 0.16566 0.18132 0.19321 0.20646 0.21649 0.23558 0.24130 0.24333 0.24636 0.24934 0.26869 0.28435 0.29567 0.30831 0.31625 0.33526 0.33710 0.33907 0.33963 0.33987 0.34015 0.34084 0.34092 0.34119 0.34187 0.34210 0.34299 0.34431 0.34799 0.35268 0.35480 0.35844 0.37099 0.37745 0.38930 0.39945 0.42446 0.44005 0.45327 0.45594 0.48321 0.49228 0.51353 0.52382 0.53440 0.66887 RFO step: Lambda=-8.96229176D-08. 1 2 0.00085715 0.00000077 0.00000064 0.00000021 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 A56 A57 A58 A59 A60 A61 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 2.86985 1.87957 2.70694 2.80878 2.69003 2.79721 2.65815 2.78948 2.72045 2.79768 2.78626 2.88191 2.09587 2.67721 2.70568 2.87601 2.69117 2.90827 2.09148 2.09431 2.10437 2.08801 2.65061 2.63159 2.06563 2.66561 2.09891 2.08858 2.08879 2.09472 2.07777 2.08295 2.08800 2.07912 1.85009 1.81218 1.82527 2.07116 1.99262 2.00015 2.01542 1.91071 1.90496 1.85784 1.96397 1.90461 1.91872 2.13239 2.04362 2.10668 2.08428 2.10734 2.09153 1.94328 1.91794 1.90873 1.92468 1.89383 1.87385 1.89572 1.94787 1.88755 1.93027 1.91937 1.88261 2.02113 2.20250 2.05849 2.04747 2.11744 2.11825 2.25790 1.92130 2.10090 2.21709 1.91864 2.14461 1.97440 1.90649 1.90810 1.88125 1.90404 1.88758 1.87099 1.90312 1.89945 1.90442 1.90622 1.97672 1.93903 1.92783 1.82955 1.91196 1.93116 1.92322 3.01792 -1.10857 0.96150 2.99606 -0.23124 0.35666 -1.70283 2.41633 -3.01171 0.20961 -0.35043 1.70822 -2.40568 2.83267 -0.35971 1.12782 -0.99767 -3.06893 1.34983 -0.77169 -2.90642 -1.03051 3.13116 0.99643 1.15392 -0.97862 -3.04672 -2.75577 1.39487 -0.67322 1.24510 -0.85024 -2.91258 -1.12509 3.06277 1.00042 -1.93482 1.17291 0.18996 -2.98550 2.31672 -0.85874 -0.00916 3.14074 -3.11569 0.03422 -0.05681 3.13118 3.05145 -0.04375 0.37179 2.50949 -1.72092 -2.77803 -0.64033 1.41244 -0.00011 -3.13405 -3.13336 0.01588 -0.90070 1.24251 -2.96320 -3.03451 -0.89130 1.18617 1.20082 -2.93916 -0.86168 -0.02138 -3.06965 3.06845 0.02018 -3.07650 -0.02417 0.05744 3.10977 0.01511 -3.05071 3.07992 0.01410 -0.00003 -0.00001 -0.00003 0.00010 0.00006 -0.00007 0.00000 -0.00002 0.00003 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00002 0.00005 0.00003 -0.00013 0.00002 0.00004 0.00008 -0.00005 -0.00006 0.00005 0.00002 0.00002 0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00001 -0.00014 -0.00001 0.00004 0.00025 0.00005 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-0.00022 -0.00021 -0.00022 -0.00017 -0.00016 -0.00017 -0.00017 -0.00017 -0.00018 0.00011 -0.00030 0.00038 -0.00003 -0.00027 -0.00027 -0.00003 -0.00003 -0.00012 -0.00012 0.00022 0.00023 2.86961 1.87956 2.70676 2.80907 2.69008 2.79690 2.65816 2.78947 2.72057 2.79763 2.78623 2.88194 2.09588 2.67722 2.70573 2.87598 2.69118 2.90828 2.09149 2.09429 2.10437 2.08800 2.65060 2.63152 2.06562 2.66561 2.09890 2.08860 2.08877 2.09471 2.07778 2.08295 2.08797 2.07909 1.85002 1.81225 1.82545 2.07127 1.99254 1.99984 2.01550 1.91076 1.90505 1.85803 1.96391 1.90444 1.91863 2.13236 2.04366 2.10665 2.08432 2.10730 2.09154 1.94320 1.91792 1.90882 1.92473 1.89381 1.87384 1.89564 1.94792 1.88756 1.93027 1.91943 1.88257 2.02092 2.20261 2.05860 2.04746 2.11751 2.11820 2.25805 1.92135 2.10072 2.21701 1.91858 2.14475 1.97436 1.90653 1.90812 1.88128 1.90404 1.88752 1.87097 1.90303 1.89932 1.90460 1.90635 1.97665 1.93893 1.92789 1.82945 1.91201 1.93127 1.92321 3.01805 -1.10842 0.96171 2.99611 -0.23083 0.35614 -1.70351 2.41588 -3.01187 0.20943 -0.34997 1.70865 -2.40514 2.83406 -0.35805 1.12766 -0.99787 -3.06908 1.34988 -0.77175 -2.90621 -1.03014 3.13142 0.99696 1.15424 -0.97828 -3.04637 -2.75595 1.39471 -0.67337 1.24328 -0.85210 -2.91440 -1.12650 3.06130 0.99900 -1.93516 1.17254 0.18971 -2.98578 2.31614 -0.85935 -0.00884 3.14077 -3.11533 0.03428 -0.05664 3.13109 3.05159 -0.04386 0.37171 2.50939 -1.72100 -2.77783 -0.64014 1.41265 0.00001 -3.13417 -3.13353 0.01548 -0.90092 1.24229 -2.96342 -3.03468 -0.89146 1.18600 1.20064 -2.93933 -0.86186 -0.02127 -3.06995 3.06883 0.02016 -3.07677 -0.02444 0.05741 3.10974 0.01499 -3.05083 3.08014 0.01432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000015 0.004348 0.000857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.568445e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 15 15 15 16 16 17 17 17 6 27 13 16 14 16 11 17 6 10 15 7 18 8 11 9 12 10 19 20 21 22 13 14 23 14 24 25 26 28 29 30 31 32 1.5187 0.9946 1.4325 1.4863 1.4235 1.4802 1.4066 1.4761 1.4396 1.4805 1.4744 1.525 1.1091 1.4167 1.4318 1.5219 1.4241 1.539 1.1068 1.1083 1.1136 1.1049 1.4026 1.3926 1.0931 1.4106 1.1107 1.1052 1.1053 1.1085 1.0995 1.1023 1.1049 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 14 11 6 6 10 1 1 1 5 5 7 6 6 8 7 7 9 8 8 8 10 10 19 5 5 5 9 9 21 4 4 7 8 8 14 2 2 11 3 3 12 5 5 5 24 24 25 2 2 2 3 3 28 4 4 4 30 30 31 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 16 16 17 10 15 15 5 7 18 7 18 18 8 11 11 9 12 12 10 19 20 19 20 20 9 21 22 21 22 22 7 13 13 14 23 23 11 14 14 12 13 13 24 25 26 25 26 26 3 28 29 28 29 29 30 31 32 31 32 32 106.0021 103.8303 104.5805 118.6685 114.1687 114.6003 115.4751 109.4756 109.146 106.4465 112.5274 109.1264 109.9344 122.1768 117.0906 120.7038 119.4205 120.7417 119.836 111.3416 109.89 109.3622 110.2761 108.5082 107.3634 108.617 111.6048 108.1484 110.5966 109.9716 107.8656 115.8025 126.1938 117.943 117.3113 121.3202 121.367 129.3679 110.0824 120.3725 127.0302 109.93 122.8771 113.1245 109.2338 109.3262 107.7877 109.0935 108.1504 107.2001 109.0407 108.8304 109.1153 109.2184 113.2579 111.0983 110.4566 104.8254 109.5471 110.6476 110.1924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 16 16 13 13 13 16 16 14 14 14 17 17 11 11 11 10 10 10 15 15 15 6 6 6 15 15 15 6 6 6 10 10 10 1 1 5 5 18 18 6 6 11 11 6 6 8 8 7 7 7 12 12 12 7 7 9 9 8 8 8 19 19 19 20 20 20 4 4 7 7 8 8 23 23 2 2 11 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 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 6 6 6 13 13 16 16 16 14 14 16 16 16 11 11 17 17 17 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 5 7 18 11 14 3 28 29 12 13 2 28 29 7 13 30 31 32 1 7 18 1 7 18 9 21 22 9 21 22 24 25 26 24 25 26 8 11 8 11 8 11 9 12 9 12 4 13 4 13 10 19 20 10 19 20 14 23 14 23 5 21 22 5 21 22 5 21 22 2 14 2 14 3 13 3 13 3 12 3 172.914 -63.5165 55.09 171.6615 -13.2493 20.4351 -97.5652 138.4453 -172.558 12.0095 -20.0779 97.8738 -137.8353 162.3002 -20.6096 64.6191 -57.1625 -175.8366 77.3394 -44.2144 -166.5255 -59.0437 179.4025 57.0914 66.115 -56.0709 -174.5641 -157.8939 79.9202 -38.5729 71.3388 -48.7149 -166.8786 -64.4627 175.4836 57.3198 -110.857 67.2026 10.8842 -171.0563 132.7381 -49.2024 -0.5249 179.9512 -178.5157 1.9604 -3.2548 179.4033 174.8351 -2.5069 21.3022 143.7833 -98.6016 -159.1695 -36.6885 80.9266 -0.0064 -179.568 -179.5283 0.9101 -51.6064 71.1904 -169.779 -173.8647 -51.0679 67.9627 68.8018 -168.4014 -49.3709 -1.2251 -175.878 175.8094 1.1565 -176.2704 -1.3847 3.2909 178.1767 0.8658 -174.7929 176.4665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1326999999999 AuxInfo=1/0/N:15,17,9,10,12,16,8,14,7,13,11,6,5,1,4,3,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:32OOOONCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s7;s8;s5s9;s4s7;s8;s2s11;s3s12s13;s5;s2s3;s4;s6;s9;s9;s10;s10;s12;s15;s15;s15;s1;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.331583 0.000000 6.162952 2.409119 0.000000 3.125814 2.859725 4.640412 0.000000 2.438412 6.139522 6.392923 4.289599 0.000000 1.430566 4.964175 5.633981 2.874915 1.475780 0.000000 2.362420 3.681126 4.119412 2.414505 2.489045 1.516003 0.000000 3.342211 4.116553 3.678789 3.698848 2.843881 2.545588 1.417899 0.000000 3.727881 5.622470 4.952718 4.951265 2.453125 2.944067 2.536870 1.507741 0.000000 2.995659 6.433423 6.200911 5.075369 1.465939 2.423684 2.858762 2.538825 1.531145 0.000000 3.046049 2.440351 3.572885 1.359007 3.769643 2.526317 1.405272 2.444343 3.825678 4.257400 0.000000 4.525094 3.572657 2.440231 4.185232 4.235672 3.835469 2.446601 1.403722 2.515136 3.830889 2.826629 0.000000 4.272484 1.361014 2.272165 2.372874 4.860367 3.780797 2.389015 2.764356 4.271505 5.083644 1.379358 2.405380 0.000000 4.868128 2.272082 1.361020 3.639727 5.043454 4.282883 2.767194 2.386493 3.769142 4.915978 2.405563 1.379222 1.374022 0.000000 2.899232 7.375774 7.814652 5.175373 1.460307 2.439107 3.793633 4.282816 3.754190 2.415905 4.946088 5.682420 6.155987 6.457571 0.000000 6.361119 1.442032 1.442048 4.222076 6.937671 5.935433 4.496816 4.494106 5.923659 6.990904 3.520384 3.520212 2.163560 2.163514 8.281984 0.000000 3.653483 3.010833 5.044372 1.427834 5.375013 3.902930 3.481450 4.660095 5.942319 6.026041 2.378257 4.986297 2.968878 4.260505 6.151221 4.380648 0.000000 2.052482 5.036938 6.049369 2.597562 2.089034 1.097563 2.127641 3.340094 3.849592 3.352688 2.681355 4.512833 4.016949 4.747670 2.689971 6.154302 3.744775 0.000000 4.361019 6.073489 5.071938 5.712671 3.385354 3.842200 3.343366 2.143293 1.096500 2.150906 4.523976 2.713332 4.769455 4.047025 4.555502 6.185536 6.550288 4.827392 0.000000 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AuxInfo=1/0/N:15,17,9,10,12,16,8,14,7,13,11,6,5,1,4,3,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:32OOOONCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s7;s8;s5s9;s4s7;s8;s2s11;s3s12s13;s5;s2s3;s4;s6;s9;s9;s10;s10;s12;s15;s15;s15;s1;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.453011 0.000000 6.332396 2.387769 0.000000 2.879497 3.142098 4.821924 0.000000 2.415903 6.261065 6.484649 4.168538 0.000000 1.518659 5.082193 5.717552 2.741085 1.439599 0.000000 2.480178 3.809660 4.196959 2.404552 2.465860 1.525043 0.000000 3.526482 4.225163 3.767148 3.717379 2.844156 2.575653 1.416719 0.000000 3.916851 5.745264 5.065505 4.937487 2.452553 2.976675 2.538027 1.521918 0.000000 3.088635 6.500662 6.254366 4.954426 1.480467 2.451413 2.828127 2.527752 1.538992 0.000000 3.069591 2.562852 3.643382 1.406630 3.766608 2.522800 1.431784 2.475589 3.862506 4.237842 0.000000 4.716784 3.657694 2.520575 4.277064 4.264541 3.881621 2.469373 1.424107 2.549693 3.831192 2.876063 0.000000 4.354013 1.432451 2.320561 2.505235 4.889886 3.806783 2.428899 2.813022 4.334821 5.088318 1.402644 2.462039 0.000000 5.009534 2.330079 1.423503 3.769274 5.065038 4.311844 2.787309 2.405663 3.807180 4.906745 2.440885 1.392577 1.410578 0.000000 2.902522 7.521155 7.927434 5.048085 1.474425 2.452259 3.809931 4.316039 3.779825 2.498695 4.967160 5.737953 6.207297 6.504467 0.000000 6.610666 1.486340 1.480219 4.523249 7.089855 6.090139 4.658331 4.650092 6.094594 7.121462 3.677567 3.659045 2.297616 2.297454 8.455624 0.000000 4.272861 2.936932 5.106321 1.476129 5.581008 4.169695 3.743890 4.943380 6.271468 6.405273 2.479879 5.223795 2.979260 4.383294 6.399438 4.374150 0.000000 2.118991 5.220721 6.151080 2.568895 2.085378 1.109084 2.170062 3.359304 3.852264 3.388079 2.739394 4.554746 4.079599 4.791553 2.685071 6.317355 3.803825 0.000000 4.653206 6.169306 5.141088 5.734387 3.417526 3.939535 3.377723 2.165014 1.106765 2.184941 4.580290 2.709906 4.831272 4.062016 4.641385 6.341545 7.043828 4.888752 0.000000 4.652572 6.214478 5.440104 5.459494 2.755419 3.466345 3.112165 2.159369 1.108260 2.163236 4.392107 2.993468 4.820341 4.239818 3.961058 6.463340 6.717563 4.116021 1.784733 0.000000 2.794956 6.522430 6.352764 4.975080 2.155439 2.725595 3.074477 2.883828 2.194164 1.113587 4.341588 4.076945 5.179921 5.055171 2.955549 7.203277 6.441307 3.781726 2.481977 3.089880 0.000000 3.979062 7.563521 7.183178 5.995996 2.105159 3.376492 3.885115 3.476714 2.179672 1.104928 5.308584 4.694072 6.141295 5.869738 2.595115 8.121391 7.442666 4.181169 2.576214 2.430284 1.793293 0.000000 5.609936 4.497839 2.826754 5.369256 4.914822 4.772943 3.465250 2.200291 2.776571 4.224471 3.968909 1.093082 3.452925 2.172272 6.367485 4.194234 6.296148 5.497150 2.557042 3.081675 4.487417 4.914074 0.000000 2.708076 7.869850 8.366485 5.288648 2.166537 2.863693 4.254026 4.817098 4.308947 2.853399 5.332790 6.228201 6.602839 6.957626 1.110698 8.877869 6.654255 3.226293 5.027897 4.703624 2.893292 2.955983 6.868176 0.000000 3.144684 7.562971 8.223813 4.873951 2.114025 2.634891 4.075199 4.820280 4.526836 3.432652 5.025567 6.209668 6.335059 6.810404 1.105229 8.585694 6.085642 2.389747 5.491553 4.600245 3.922249 3.621584 6.937436 1.790309 0.000000 3.953074 8.346755 8.528860 6.041750 2.115282 3.378135 4.572722 4.816404 3.973212 2.739415 5.830226 6.204294 6.985423 7.120153 1.105340 9.170378 7.389504 3.616067 4.744556 3.940694 3.360161 2.380020 6.688032 1.805163 1.790092 0.000000 0.994626 4.919472 6.136121 2.180788 3.239957 2.031850 2.649371 3.884626 4.579497 3.967455 2.734422 4.893282 4.011997 4.904220 3.755557 6.202371 3.453162 2.306595 5.313493 5.308017 3.675969 4.916214 5.876038 3.594812 3.791032 4.836170 0.000000 7.196672 2.124369 2.119998 4.937988 7.462739 6.501801 5.109499 5.108899 6.517066 7.603288 4.148237 4.138809 2.866041 2.870040 8.811510 1.108479 4.642308 6.587127 6.844466 6.713124 7.825996 8.561042 4.625489 9.342337 8.852515 9.479925 6.796223 0.000000 7.291117 2.114967 2.114573 5.227697 7.973501 6.938185 5.524169 5.508787 6.933475 7.932404 4.500150 4.471758 3.154730 3.152528 9.329542 1.099508 4.957358 7.210577 7.077020 7.384853 7.899793 8.946259 4.909102 9.669904 9.489308 10.076267 6.825029 1.843954 0.000000 4.800238 2.440463 4.766484 2.136656 6.268653 4.850896 4.208129 5.255480 6.669541 6.907468 2.825528 5.306465 2.908301 4.285774 7.178689 3.880743 1.102251 4.676434 7.311052 7.210606 6.823467 7.986753 6.331775 7.357058 6.975299 8.177420 3.944349 4.293131 4.254427 0.000000 4.950733 2.925031 4.993874 2.130699 5.845294 4.526034 3.992740 5.079112 6.421906 6.715966 2.765183 5.249260 3.044317 4.358720 6.712495 4.176414 1.104923 4.032755 7.237622 6.701989 6.917099 7.715091 6.283288 7.128412 6.330651 7.621744 4.250265 4.178736 4.875886 1.802994 0.000000 4.416796 4.005149 6.197324 2.054400 5.922086 4.520118 4.436371 5.747386 6.964960 6.887763 3.345113 6.187089 4.037084 5.435146 6.512877 5.448991 1.100220 4.004804 7.786947 7.414673 6.886742 7.883850 7.273333 6.678592 6.071210 7.543410 3.523673 5.699143 5.973996 1.811270 1.808470 0.000000 0.8457476 0.3424547 0.2543647 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= 196 196 196 196 196 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 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= 8778 NPrTT= 44953 LenC2= 8046 LenP2D= 26677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.57D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -820.557261840586 -820.609530494896 -0.052268654310 -820.773943622053 -0.164413127156 -820.787569939561 -0.013626317508 -820.801855308066 -0.014285368505 -820.803155890941 -0.001300582875 -820.803196420328 -0.000040529387 -820.803203591075 -0.000007170747 -820.803192245974 0.000011345101 -820.803192705642 -0.000000459668 -820.803192710734 -0.000000005092 -820.803192891362 -0.000000180628 -820.803192896979 -0.000000005616 -820.803192897161 -0.000000000183 -820.803192897197 -0.000000000035 -820.803192897187 0.000000000010 -820.803192897 16 8.184135174221e+02 -4.500726292431e+03 1.570937852698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216664. IVT= 141414 IEndB= 141414 NGot= 2818572288 MDV= 2616415825 LenX= 2616415825 LenY= 2616375384 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.79139524e-01 2.24458380e-01 3.88485977e-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 8 8 8 8 7 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 -0.005386634 0.004379707 0.033285243 -0.021457534 0.016166556 -0.002532470 -0.020518102 -0.010512546 0.001477349 0.021839148 0.019111699 -0.021994153 -0.006927970 0.000455640 -0.002594609 -0.010585233 -0.012559951 -0.030395295 0.016115188 -0.012538034 0.002581283 0.005725022 0.007758489 -0.003620951 0.001307369 0.001683014 0.001745581 -0.005627026 -0.011550402 -0.001255271 0.003697186 -0.011040181 0.004009324 0.003183937 -0.009877783 0.001727360 0.036098212 0.006042792 -0.000742033 0.042969948 -0.021435466 0.003173983 0.002205638 0.001143405 -0.008788397 -0.073333458 0.003627997 -0.001165557 -0.008787999 0.015302218 0.010664082 0.001931314 0.003916845 -0.008011964 -0.000874676 -0.005876402 0.003828946 0.002485304 -0.003909366 -0.005148101 -0.000229184 0.003457084 0.011092015 0.006279147 0.000053831 -0.003390410 -0.000529528 -0.005859462 0.001331481 0.006817013 0.004204083 0.012035744 -0.001595737 0.005879077 -0.004279849 0.003096721 -0.004364194 -0.001045455 0.012144209 0.014791263 0.002508945 -0.002646641 -0.000700992 -0.006776607 -0.002908746 0.001144583 0.006787003 -0.000034230 -0.003293293 0.006088842 -0.009089768 -0.000029974 0.001019335 0.004637112 0.004429760 -0.001615391 0.073333458 0.013256497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -820.836297918631 -820.836409150523 -0.000111231891 -820.836408008317 0.000001142205 -820.836410161017 -0.000002152699 -820.836486886074 -0.000076725058 -820.836487304812 -0.000000418738 -820.836487268117 0.000000036695 -820.836487394281 -0.000000126164 -820.836487404167 -0.000000009886 -820.836487404393 -0.000000000226 -820.836487404473 -0.000000000080 -820.836487404454 0.000000000020 -820.836487404 12 8.170371227234e+02 -4.455248024448e+03 1.549136835542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216664. IVT= 141414 IEndB= 141414 NGot= 2818572288 MDV= 2616415825 LenX= 2616415825 LenY= 2616375384 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814250 -18.811019 -18.804131 -18.726952 -13.984761 -10.020088 -9.975847 -9.970139 -9.968799 -9.964528 -9.952413 -9.918002 -9.912706 -9.910554 -9.906685 -9.900873 -9.895907 -1.029767 -0.975816 -0.943995 -0.899303 -0.828300 -0.788653 -0.717002 -0.704878 -0.668573 -0.647173 -0.633325 -0.610263 -0.574901 -0.562522 -0.545953 -0.504248 -0.482385 -0.471255 -0.459318 -0.456423 -0.432888 -0.426810 -0.421967 -0.415895 -0.410719 -0.395762 -0.383315 -0.373963 -0.364439 -0.356988 -0.351526 -0.342108 -0.330232 -0.329529 -0.321004 -0.315811 -0.306107 -0.299360 -0.294551 -0.281137 -0.267840 -0.251589 -0.201725 -0.192650 -0.184296 -0.162084 -0.033255 -0.028949 0.010152 0.034207 0.054140 0.067465 0.080435 0.094424 0.098038 0.101262 0.105578 0.112912 0.118992 0.128720 0.138450 0.147135 0.153727 0.162941 0.170035 0.171112 0.175388 0.178938 0.181285 0.190150 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41.526358 41.541827 41.549485 41.563904 29.116601 29.116337 29.116870 29.118415 22.048317 15.959517 15.955138 15.953490 15.952878 15.959820 15.958314 15.954946 15.958185 15.952521 15.953737 15.957714 15.956113 2.299028 2.531730 2.822682 2.321649 1.987699 1.625196 1.632371 1.721966 1.618560 1.650677 1.714687 1.694317 1.645526 1.741709 1.590279 1.806845 1.563987 1.331738 1.474423 1.511776 1.354168 1.486348 1.507244 1.369454 1.280890 1.465621 1.421270 1.474074 1.183809 1.318068 1.192376 1.718450 1.499024 2.082744 1.351092 1.741699 2.151069 1.516973 1.524963 2.065881 2.125036 1.651681 1.973614 2.032809 1.950505 1.803944 1.739970 1.709321 2.120815 2.150729 2.242006 2.221809 1.864083 1.461642 1.333713 1.205135 1.231467 1.638207 1.570561 1.479540 1.396288 1.516397 1.781484 1.294284 1.400777 1.357390 1.653505 1.155869 1.571460 2.049709 1.502920 2.232785 1.425985 1.632556 1.477369 1.287037 1.473241 1.844903 1.226846 1.762564 1.778464 1.468003 1.643984 1.572173 1.805861 1.471844 2.014369 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13240 0.85941 0.94544 0.92348 1.18532 1.15407 1.08086 0.45260 0.37110 0.36455 1.13242 0.85925 0.95138 0.91983 0.94741 1.12960 1.32500 0.19452 0.35629 0.47040 1.13242 0.85924 0.95433 0.91208 0.97387 1.10193 1.32856 0.21068 0.32080 0.46957 1.13230 0.85943 0.93807 0.91032 1.15428 0.97232 1.30831 0.36293 0.19145 0.48433 1.15927 0.83103 0.82247 0.71451 0.92184 0.93072 1.19887 0.06982 0.06569 0.38092 1.17448 0.81392 0.73995 0.65801 0.85185 0.88456 0.78641 0.06894 0.16382 0.10599 1.17429 0.81377 0.74579 0.45755 0.88522 0.90878 0.82088 -0.08706 -0.07328 0.23265 1.17438 0.81386 0.75308 0.41642 0.90708 0.90561 0.76789 -0.12053 -0.25215 0.20774 1.17424 0.81414 0.72401 0.65360 0.86159 0.89636 0.92567 0.08586 0.17825 0.20772 1.17432 0.81420 0.73004 0.64622 0.91147 0.80816 0.91343 0.13160 0.06860 0.21308 1.17436 0.81385 0.76148 0.34246 0.93939 0.76441 0.85367 0.02581 -0.02265 0.20996 1.17427 0.81408 0.74056 0.56656 0.89494 0.93890 0.82003 0.15515 0.22160 0.25908 1.17428 0.81390 0.75790 0.34613 0.80482 0.89285 0.89324 -0.00949 0.06337 0.23661 1.17439 0.81385 0.77031 0.32516 0.78963 0.92002 0.85027 -0.04739 -0.01893 0.20064 1.17428 0.81434 0.73567 0.68325 0.81168 0.91898 0.94825 0.11548 0.18925 0.22563 1.17461 0.81398 0.77642 0.61281 0.84157 0.64060 1.01177 0.06678 0.05422 0.20640 1.17437 0.81429 0.75081 0.68624 0.82542 0.83379 0.96929 0.12064 0.13255 0.19820 0.51623 0.24418 0.51207 0.27501 0.50958 0.25903 0.51079 0.25874 0.51674 0.27539 0.51133 0.22878 0.50958 0.25862 0.51326 0.27131 0.51418 0.27189 0.48041 0.15855 0.51417 0.25974 0.51483 0.24396 0.51093 0.23751 0.51210 0.26248 0.51343 0.25402 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 O O O O N 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 -0.469230 -0.286099 -0.263486 -0.313722 -0.095139 -0.247932 0.121397 0.426603 -0.521442 -0.411119 0.137264 -0.585161 0.026404 0.222066 -0.616805 -0.199165 -0.505601 0.239595 0.212920 0.231392 0.230471 0.207875 0.259889 0.231795 0.215427 0.213936 0.361033 0.226090 0.241209 0.251564 0.225420 0.232550 0.00000 -9.37762416e-01 3.60101374e-01 -5.91437013e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3836 0.9153 -1.5033 2.9629 -89.3666 -90.1581 -104.1457 -9.2611 -2.2106 -1.7107 5.1902 4.3987 -9.5889 -9.2611 -2.2106 -1.7107 -89.8607 20.2285 -45.8315 -7.3498 -4.4629 -29.1361 -26.5321 1.0175 -15.6639 -6.9084 -3326.1636 -1357.9174 -249.9800 -12.2571 22.6246 -16.2612 -25.9199 80.6965 -36.2895 -916.1920 -679.0057 -294.2434 -33.1596 27.0432 11.4948 0 -820.8364874 7.869E-9 3.496E-5 3.8587535,3.2703286,-7.1290821,-6.8853751,-1.6435061,-1.2718367 C01 [X(C12H15N1O4)] -0.9377624 0.3601014 -0.591437 @ -0.000014709 -0.000000781 -0.000019848 0.000084987 0.000057266 0.000001132 -0.000073615 0.000065270 -0.000014703 0.000000881 0.000015119 -0.000011512 0.000031147 -0.000079689 -0.000047043 -0.000008257 0.000067846 0.000091684 0.000060666 0.000001252 -0.000006326 0.000023437 0.000021914 -0.000023872 -0.000014232 0.000003998 -0.000004465 -0.000006756 0.000022556 -0.000021649 -0.000071655 -0.000049246 0.000025163 -0.000042946 0.000001133 0.000034549 -0.000030794 0.000069361 0.000025604 0.000119354 -0.000016901 -0.000026285 -0.000032956 0.000007015 0.000013016 -0.000052646 -0.000161855 -0.000015475 -0.000000164 0.000010512 0.000001916 0.000005785 -0.000022780 -0.000021675 -0.000005756 -0.000007612 -0.000001420 0.000004258 -0.000004541 0.000006304 0.000002604 -0.000002309 0.000000702 0.000002892 0.000004478 0.000007707 -0.000006962 0.000003141 -0.000005892 -0.000013111 0.000006023 -0.000000335 0.000007684 -0.000002517 -0.000012507 0.000002123 -0.000001115 0.000009680 0.000010941 -0.000010223 -0.000003508 -0.000002823 0.000009693 0.000013121 0.000006468 0.000017465 0.000005994 0.000003808 -0.000014018 0.000001109 0.000000409 0.000000610 0.000004216 0.000009936 -0.000011066 -0.000005382 222.1326999999999 AuxInfo=1/0/N:15,17,9,10,12,16,8,14,7,13,11,6,5,1,4,3,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:32OOOONCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s7;s8;s5s9;s4s7;s8;s2s11;s3s12s13;s5;s2s3;s4;s6;s9;s9;s10;s10;s12;s15;s15;s15;s1;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000006715 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:15,17,9,10,12,16,8,14,7,13,11,6,5,1,4,3,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:32OOOONCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s7;s8;s5s9;s4s7;s8;s2s11;s3s12s13;s5;s2s3;s4;s6;s9;s9;s10;s10;s12;s15;s15;s15;s1;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13129.inp" -scrdir="/scratch/" chk=000006715-Freq.chk nprocshared=8 mem=21GB #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 000006715 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 16 16 16 16 14 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 15.9949146 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 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 0 2 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 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| 0.000245 0.000056 0.083958 0.018187 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.525022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1268.2375855426 200 468 200 63 63 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 0 222.1326999999999 AuxInfo=1/0/N:15,17,9,10,12,16,8,14,7,13,11,6,5,1,4,3,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:32OOOONCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s7;s8;s5s9;s4s7;s8;s2s11;s3s12s13;s5;s2s3;s4;s6;s9;s9;s10;s10;s12;s15;s15;s15;s1;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.453011 0.000000 6.332396 2.387770 0.000000 2.879496 3.142098 4.821924 0.000000 2.415903 6.261065 6.484648 4.168537 0.000000 1.518658 5.082193 5.717552 2.741085 1.439599 0.000000 2.480178 3.809660 4.196959 2.404552 2.465860 1.525043 0.000000 3.526482 4.225163 3.767148 3.717378 2.844156 2.575653 1.416719 0.000000 3.916850 5.745265 5.065505 4.937487 2.452552 2.976674 2.538027 1.521918 0.000000 3.088635 6.500662 6.254365 4.954425 1.480467 2.451413 2.828127 2.527751 1.538992 0.000000 3.069591 2.562853 3.643382 1.406630 3.766607 2.522800 1.431784 2.475588 3.862506 4.237841 0.000000 4.716784 3.657695 2.520576 4.277064 4.264541 3.881621 2.469373 1.424106 2.549693 3.831191 2.876063 0.000000 4.354013 1.432452 2.320562 2.505235 4.889886 3.806783 2.428900 2.813022 4.334821 5.088318 1.402644 2.462040 0.000000 5.009534 2.330079 1.423503 3.769273 5.065038 4.311844 2.787309 2.405663 3.807181 4.906745 2.440885 1.392578 1.410577 0.000000 2.902522 7.521156 7.927435 5.048085 1.474426 2.452259 3.809931 4.316040 3.779825 2.498696 4.967160 5.737953 6.207297 6.504468 0.000000 6.610666 1.486340 1.480219 4.523248 7.089854 6.090139 4.658331 4.650092 6.094594 7.121461 3.677567 3.659045 2.297616 2.297453 8.455624 0.000000 4.272862 2.936932 5.106322 1.476130 5.581008 4.169695 3.743891 4.943380 6.271469 6.405274 2.479880 5.223796 2.979260 4.383294 6.399438 4.374150 0.000000 2.118991 5.220720 6.151080 2.568894 2.085378 1.109085 2.170062 3.359304 3.852264 3.388079 2.739394 4.554746 4.079598 4.791553 2.685071 6.317354 3.803825 0.000000 4.653205 6.169306 5.141088 5.734386 3.417526 3.939535 3.377723 2.165014 1.106765 2.184940 4.580290 2.709906 4.831272 4.062016 4.641386 6.341545 7.043828 4.888751 0.000000 4.652572 6.214479 5.440104 5.459494 2.755419 3.466345 3.112165 2.159369 1.108260 2.163236 4.392107 2.993468 4.820341 4.239819 3.961059 6.463339 6.717564 4.116021 1.784733 0.000000 2.794955 6.522431 6.352764 4.975079 2.155438 2.725594 3.074476 2.883828 2.194164 1.113587 4.341587 4.076945 5.179921 5.055171 2.955549 7.203276 6.441307 3.781726 2.481977 3.089880 0.000000 3.979062 7.563522 7.183178 5.995995 2.105158 3.376491 3.885115 3.476714 2.179672 1.104929 5.308583 4.694072 6.141295 5.869738 2.595115 8.121391 7.442667 4.181168 2.576215 2.430284 1.793293 0.000000 5.609935 4.497840 2.826754 5.369255 4.914821 4.772943 3.465250 2.200291 2.776571 4.224470 3.968909 1.093082 3.452926 2.172273 6.367485 4.194234 6.296149 5.497150 2.557041 3.081675 4.487416 4.914074 0.000000 2.708075 7.869850 8.366484 5.288647 2.166537 2.863692 4.254025 4.817097 4.308946 2.853399 5.332790 6.228201 6.602838 6.957626 1.110697 8.877868 6.654255 3.226293 5.027896 4.703624 2.893292 2.955982 6.868175 0.000000 3.144684 7.562971 8.223813 4.873951 2.114026 2.634891 4.075199 4.820280 4.526836 3.432653 5.025567 6.209668 6.335059 6.810404 1.105228 8.585694 6.085642 2.389748 5.491553 4.600246 3.922249 3.621583 6.937436 1.790309 0.000000 3.953074 8.346755 8.528860 6.041749 2.115282 3.378134 4.572722 4.816404 3.973212 2.739415 5.830226 6.204293 6.985423 7.120153 1.105340 9.170377 7.389504 3.616067 4.744555 3.940694 3.360160 2.380019 6.688031 1.805163 1.790092 0.000000 0.994626 4.919472 6.136121 2.180788 3.239957 2.031850 2.649372 3.884625 4.579497 3.967455 2.734423 4.893282 4.011997 4.904220 3.755557 6.202371 3.453162 2.306595 5.313493 5.308018 3.675969 4.916213 5.876038 3.594812 3.791032 4.836169 0.000000 7.196672 2.124368 2.119999 4.937988 7.462739 6.501801 5.109499 5.108899 6.517066 7.603287 4.148237 4.138810 2.866041 2.870040 8.811509 1.108478 4.642308 6.587127 6.844465 6.713123 7.825996 8.561042 4.625490 9.342336 8.852515 9.479924 6.796223 0.000000 7.291117 2.114967 2.114573 5.227697 7.973500 6.938185 5.524169 5.508787 6.933475 7.932403 4.500149 4.471759 3.154730 3.152527 9.329542 1.099508 4.957358 7.210576 7.077019 7.384853 7.899793 8.946259 4.909102 9.669904 9.489308 10.076266 6.825029 1.843953 0.000000 4.800238 2.440463 4.766484 2.136656 6.268653 4.850896 4.208130 5.255480 6.669542 6.907469 2.825528 5.306466 2.908301 4.285774 7.178689 3.880743 1.102251 4.676434 7.311052 7.210606 6.823467 7.986753 6.331776 7.357058 6.975299 8.177420 3.944350 4.293130 4.254427 0.000000 4.950733 2.925031 4.993875 2.130700 5.845294 4.526034 3.992740 5.079112 6.421906 6.715966 2.765184 5.249261 3.044317 4.358720 6.712495 4.176414 1.104922 4.032755 7.237623 6.701989 6.917099 7.715091 6.283288 7.128411 6.330652 7.621743 4.250265 4.178736 4.875886 1.802993 0.000000 4.416797 4.005149 6.197325 2.054401 5.922086 4.520119 4.436372 5.747386 6.964960 6.887763 3.345114 6.187090 4.037084 5.435145 6.512877 5.448991 1.100220 4.004804 7.786947 7.414673 6.886742 7.883850 7.273334 6.678592 6.071211 7.543410 3.523674 5.699143 5.973996 1.811270 1.808470 0.000000 C12H15NO4 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 0 222.1326999999999 AuxInfo=1/0/N:15,17,9,10,12,16,8,14,7,13,11,6,5,1,4,3,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:32OOOONCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s7;s8;s5s9;s4s7;s8;s2s11;s3s12s13;s5;s2s3;s4;s6;s9;s9;s10;s10;s12;s15;s15;s15;s1;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8457475 0.3424548 0.2543647 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= 8778 NPrTT= 44953 LenC2= 8046 LenP2D= 26677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.57D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -820.603749025980 -820.626400361313 -0.022651335334 -820.803437097869 -0.177036736555 -820.826166563554 -0.022729465686 -820.834699139777 -0.008532576222 -820.836281623128 -0.001582483352 -820.836350399362 -0.000068776234 -820.836357633285 -0.000007233923 -820.836502150972 -0.000144517687 -820.836502076292 0.000000074680 -820.836502554795 -0.000000478502 -820.836502639995 -0.000000085200 -820.836502651589 -0.000000011595 -820.836502652425 -0.000000000836 -820.836502652480 -0.000000000055 -820.836502652494 -0.000000000015 -820.836502652 16 8.170369736206e+02 -4.455247826443e+03 1.549136764627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216996. IVT= 141746 IEndB= 141746 NGot= 2818572288 MDV= 2616415493 LenX= 2616415493 LenY= 2616375052 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= 20100 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= 2818571764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084740. 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= 20100 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= 8.72D-15 1.01D-09 XBig12= 3.20D+02 8.15D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.72D-15 1.01D-09 XBig12= 1.21D+02 2.03D+00. 96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 6.48D-01 6.31D-02. 96 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 2.96D-04 1.29D-03. 68 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 3.42D-08 1.26D-05. 5 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 3.29D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 1.77D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 459 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.295 -3.697 161.012 -0.688 -0.410 89.301 329.504 -2.166 312.878 -3.197 3.649 150.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1565.200S 2017-04-14T11:11:37.000+02:00 -18.81425 -18.81102 -18.80413 -18.72696 -13.98477 -10.02009 -9.97585 -9.97014 -9.96879 -9.96453 -9.95242 -9.91800 -9.91271 -9.91056 -9.90669 -9.90088 -9.89590 -1.02977 -0.97582 -0.94399 -0.89931 -0.82830 -0.78865 -0.71700 -0.70488 -0.66857 -0.64717 -0.63333 -0.61026 -0.57490 -0.56252 -0.54595 -0.50425 -0.48239 -0.47125 -0.45932 -0.45642 -0.43289 -0.42681 -0.42197 -0.41590 -0.41072 -0.39576 -0.38331 -0.37397 -0.36444 -0.35699 -0.35153 -0.34211 -0.33023 -0.32953 -0.32100 -0.31581 -0.30610 -0.29936 -0.29455 -0.28114 -0.26784 -0.25159 -0.20172 -0.19265 -0.18430 -0.16209 -0.03325 -0.02895 0.01016 0.03421 0.05415 0.06747 0.08044 0.09442 0.09804 0.10127 0.10558 0.11291 0.11899 0.12872 0.13845 0.14713 0.15372 0.16294 0.17003 0.17111 0.17539 0.17895 0.18128 0.19016 0.19362 0.19849 0.20618 0.20875 0.21390 0.23100 0.23560 0.24358 0.24507 0.24954 0.25976 0.26693 0.27158 0.27701 0.28817 0.29283 0.29701 0.30840 0.31289 0.32401 0.33829 0.34187 0.34600 0.35951 0.36698 0.37072 0.39191 0.40233 0.40804 0.41300 0.42195 0.43322 0.43533 0.45290 0.45966 0.46027 0.47616 0.48913 0.49601 0.53349 0.54741 0.56222 0.57945 0.59859 0.60714 0.61988 0.65125 0.66968 0.70260 0.70377 0.73804 0.75571 0.76607 0.77272 0.79865 0.80598 0.81019 0.82693 0.84443 0.84944 0.86334 0.88102 0.89506 0.90399 0.94618 0.95772 0.97451 0.98297 0.98939 1.01768 1.02782 1.03819 1.06141 1.07797 1.09174 1.10023 1.11071 1.11800 1.14232 1.14788 1.15611 1.17509 1.17641 1.19238 1.23152 1.25327 1.25824 1.29734 1.36456 1.37496 1.47227 1.54392 1.73258 1.76457 1.77045 1.79207 22.28814 22.45816 22.51002 22.53475 22.56891 22.59148 22.60194 22.63769 22.68841 22.70904 22.73066 22.81521 31.55179 41.52636 41.54183 41.54948 41.56390 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 O O O O N 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 -0.469199 -0.286165 -0.263538 -0.313761 -0.095109 -0.248108 0.121274 0.426625 -0.521452 -0.411121 0.137401 -0.585129 0.026551 0.222030 -0.616711 -0.199100 -0.505630 0.239626 0.212917 0.231396 0.230462 0.207876 0.259877 0.231790 0.215407 0.213933 0.361049 0.226065 0.241196 0.251561 0.225432 0.232554 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 O O O O N C C C C C C C C C C C C -0.108150 -0.286165 -0.263538 -0.313761 -0.095109 -0.008482 0.121274 0.426625 -0.077138 0.027217 0.137401 -0.325252 0.026551 0.222030 0.044420 0.268160 0.203918 0.00000 -9.21981143e-01 2.84413693e-01 -6.54361795e-01 2.00295142e+02 -3.69717141e+00 1.61012009e+02 -6.87987113e-01 -4.10093419e-01 8.93008311e+01 -10.0948 -3.6434 0.0006 0.0007 0.0009 5.6936 42.1847 60.6418 86.7732 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 42.1369 60.6355 86.7676 116.0365 131.4746 155.7147 165.4852 174.7095 190.2955 200.1265 221.7145 246.4095 258.7628 302.1456 321.6513 340.1896 341.4245 398.7441 434.8802 461.9361 492.8438 525.3481 533.4650 552.7303 607.2321 618.2259 684.2549 707.3887 717.1742 761.5661 786.3996 825.9456 835.2119 847.8001 861.5278 918.5702 940.9273 964.7727 984.7801 1016.2641 1048.3718 1066.4191 1076.2188 1078.0689 1112.5666 1114.1346 1138.4567 1148.3064 1163.9104 1173.4071 1178.5341 1191.5240 1218.0900 1250.7038 1281.8656 1287.2715 1311.3424 1331.0724 1342.8192 1360.5892 1381.4360 1417.6517 1422.6975 1437.5899 1441.6412 1453.5321 1458.2870 1460.1474 1462.4092 1468.6581 1479.0605 1480.6503 1492.1767 1617.1863 1627.1082 2928.0558 2942.4992 2975.2870 2975.8269 2980.2370 2991.6123 3030.1113 3035.4794 3045.8616 3072.2920 3096.8306 3119.8870 3132.4553 3168.9267 3514.6734 2.7786 3.5249 4.8638 2.7488 1.9591 2.6160 3.0541 1.9017 1.6021 2.4748 3.9976 5.3760 2.4257 4.9931 3.8130 4.0964 4.6752 4.5884 1.1229 4.4126 3.4747 4.3577 5.6518 4.8480 5.1991 5.8431 8.2964 5.1340 6.6489 5.3421 2.8841 6.5932 4.1157 5.0412 1.6554 7.1047 2.5484 3.0541 5.0936 3.3296 1.7292 2.2452 3.4569 1.5695 1.3151 1.2511 1.0935 1.6956 1.6190 1.4290 1.4135 2.9614 1.4013 1.6829 2.0468 1.8591 1.6846 2.0548 1.5018 1.2903 1.6182 2.0896 3.7824 1.2105 1.3428 1.5573 1.7512 1.1058 1.3806 1.0623 1.1578 1.1227 1.0870 9.4825 9.2903 1.0673 1.0414 1.0812 1.0644 1.0646 1.0310 1.0927 1.0976 1.0951 1.1004 1.1029 1.1056 1.1046 1.0930 1.0652 0.0029 0.0076 0.0216 0.0218 0.0200 0.0374 0.0493 0.0342 0.0342 0.0584 0.1158 0.1923 0.0957 0.2686 0.2324 0.2793 0.3211 0.4298 0.1251 0.5548 0.4973 0.7086 0.9477 0.8726 1.1295 1.3158 2.2886 1.5137 2.0149 1.8255 1.0509 2.6500 1.6915 2.1349 0.7239 3.5320 1.3293 1.6749 2.9104 2.0261 1.1198 1.5044 2.3590 1.0748 0.9591 0.9150 0.8351 1.3173 1.2922 1.1593 1.1567 2.4772 1.2250 1.5510 1.9816 1.8151 1.7068 2.1449 1.5955 1.4074 1.8195 2.4743 4.5107 1.4739 1.6443 1.9386 2.1941 1.3891 1.7396 1.3500 1.4923 1.4502 1.4260 14.6115 14.4915 5.3913 5.3127 5.6391 5.5535 5.5708 5.4363 5.9111 5.9585 5.9858 6.1199 6.2322 6.3408 6.3860 6.4669 7.7524 2.3882 2.7792 1.9411 8.3039 4.1746 8.3651 6.0209 5.5422 4.2483 0.2258 2.4691 0.5370 10.6133 1.0356 1.8742 1.2321 3.6768 5.1123 147.4298 5.0872 6.6465 4.5306 3.4737 8.7825 4.0640 8.0980 0.5195 2.4330 0.7887 25.8396 43.4484 53.8098 8.4348 43.6628 27.7748 15.5532 12.4949 59.4975 182.9976 23.6998 12.1999 86.5012 33.2371 16.2447 14.6233 1.7161 6.1686 15.9629 17.6571 90.9291 8.4860 27.8223 1.1943 36.4277 62.1359 68.4978 26.2441 45.9401 15.1113 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