Gaussian 09 GINC-KIMIK2069 CBGUSER 000039165 EM64L-G09RevD.01 8-May-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 250.19069999999988 0 1 AuxInfo=1/0/N:18,19,16,17,15,10,11,13,14,20,8,6,12,9,5,7,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:35ONN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s3;s2;;s1s6;s6;s3s8;s5;s5;s4;s7;s6;s9s13;s10s12;s11s12;s2;s2;s1s14;s8;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1566.inp" -scrdir="/scratch/" chk=000039165.chk nprocshared=4 mem=3GB #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 000039165 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 4 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 18 19 19 19 20 7 20 5 18 19 4 9 12 10 11 7 8 14 13 9 21 15 16 22 17 23 16 17 15 24 20 25 26 27 28 29 30 31 32 33 34 35 1.3629 1.3586 1.4105 1.4493 1.4494 1.2531 1.3995 1.4055 1.395 1.3949 1.3911 1.4058 1.4198 1.3935 1.4017 1.0864 1.3973 1.3948 1.0862 1.3949 1.0862 1.3913 1.3915 1.3981 1.0835 1.3758 1.0808 1.0882 1.0867 1.0867 1.0951 1.0959 1.0958 1.0959 1.0958 1.0951 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 18 4 3 2 2 10 7 7 8 1 1 6 6 6 9 3 3 8 5 5 16 5 5 17 4 4 16 7 7 15 6 6 20 9 9 13 10 10 12 11 11 12 2 2 2 29 29 30 2 2 2 32 32 33 1 1 14 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 18 19 19 9 12 10 11 11 8 14 14 6 13 13 9 21 21 8 15 15 16 22 22 17 23 23 16 17 17 15 24 24 20 25 25 13 26 26 12 27 27 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 106.8636 120.429 120.411 119.1569 109.937 109.9561 120.0061 119.9977 119.9962 118.5379 105.7765 135.6856 110.2362 125.6499 124.114 118.6673 120.5528 120.7799 119.4053 119.5474 121.0473 120.0061 121.8475 118.1419 119.9936 121.8333 118.1692 119.782 119.7168 120.5012 116.39 121.9411 121.6689 106.367 127.5746 126.0584 121.2435 120.0033 118.7531 119.7477 119.5545 120.6976 119.7553 119.545 120.6996 110.7622 111.4967 111.1205 109.1326 107.4956 106.6626 111.4703 111.1464 110.753 106.6959 109.129 107.477 110.7568 115.5647 133.6785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 7 7 18 18 19 19 5 5 5 19 19 19 5 5 5 18 18 18 9 4 4 3 3 2 2 11 11 2 2 10 10 8 8 14 14 7 7 14 14 7 7 8 8 1 1 6 6 6 6 21 21 3 3 8 8 5 5 22 22 5 5 23 23 4 4 17 17 4 4 16 16 7 7 24 24 6 6 25 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 7 7 20 20 5 5 5 5 18 18 18 18 18 18 19 19 19 19 19 19 4 9 9 12 12 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 14 14 14 14 13 13 13 13 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 15 15 15 15 20 20 20 20 6 13 14 35 10 11 10 11 29 30 31 29 30 31 32 33 34 32 33 34 12 8 15 16 17 16 22 16 22 17 23 17 23 1 13 1 13 9 21 9 21 20 25 20 25 15 24 15 24 3 15 3 15 13 26 13 26 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 9 26 9 26 1 35 1 35 -0.0048 179.9997 0.0076 179.9951 -29.9954 149.9911 149.3567 -30.6568 79.8011 -41.9368 -160.7855 -99.5591 138.703 19.8543 -42.033 -160.9235 79.6756 137.3272 18.4368 -100.9641 179.9867 90.0262 -89.9939 89.9988 -90.0144 -179.9929 -0.7739 0.0206 179.2396 179.9984 -0.7361 -0.0151 179.2504 179.9999 -0.0046 0.0004 179.996 -0.0174 179.9595 179.9818 -0.0413 0.0041 179.9932 -179.9953 -0.0061 -179.9968 0.0145 0.0084 -179.9803 -179.9847 0.0357 0.0385 -179.9411 179.9879 -0.0553 -0.0325 179.9243 -0.017 179.7897 -179.2646 0.542 0.006 179.893 -179.2861 0.6009 179.9945 0.1901 0.0079 -179.7965 -179.989 0.1252 -0.0024 -179.8881 0.0101 -179.9473 179.9988 0.0415 -0.0073 -179.9917 -179.9966 0.019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9089 LenP2D= 29281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.51D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00648 0.00993 0.01035 0.01172 0.01347 0.01904 0.01964 0.01976 0.02039 0.02058 0.02079 0.02091 0.02106 0.02122 0.02146 0.02156 0.02160 0.02169 0.02174 0.02176 0.02183 0.02196 0.02306 0.02359 0.02375 0.04476 0.07196 0.07275 0.07324 0.07543 0.07855 0.14312 0.15169 0.15360 0.15954 0.15972 0.15988 0.15991 0.15999 0.16000 0.16006 0.16018 0.16035 0.16087 0.16120 0.16525 0.21401 0.21846 0.22279 0.22796 0.22898 0.23530 0.23705 0.24227 0.24775 0.24956 0.25082 0.25932 0.27999 0.30542 0.32180 0.33020 0.34139 0.34154 0.34192 0.34237 0.34349 0.34997 0.35114 0.35193 0.35203 0.35341 0.35561 0.35823 0.35905 0.35937 0.36337 0.38555 0.39626 0.40114 0.41086 0.41514 0.42169 0.42548 0.43384 0.44738 0.45479 0.45809 0.46162 0.46491 0.47017 0.47168 0.47696 0.48446 0.49679 0.50788 0.52266 0.85740 RFO step: Lambda=-3.13812438D-08. 1 2 0.00059596 0.00000019 0.00000012 0.00000007 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 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 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 2.66596 2.68498 2.63497 2.77744 2.77827 2.48471 2.70867 2.68041 2.71055 2.71876 2.70188 2.66589 2.75536 2.65150 2.68553 2.06641 2.70564 2.64828 2.06557 2.64133 2.06685 2.68721 2.69754 2.66155 2.06546 2.60307 2.05635 2.06820 2.07003 2.06851 2.09474 2.09506 2.08059 2.09479 2.08068 2.09447 2.05383 1.84068 2.09600 2.10015 2.08703 1.99514 2.00816 2.11572 2.11159 2.05588 2.08177 1.84966 2.35175 1.91991 2.20160 2.16168 2.06098 2.14404 2.07816 2.17582 1.99627 2.11109 2.10421 2.10148 2.07749 2.11424 2.09383 2.07511 2.02531 2.19138 2.06650 2.02752 2.12439 2.13128 1.86623 2.21641 2.20055 2.12334 2.04878 2.11107 2.11837 2.10636 2.05845 2.10717 2.11065 2.06537 1.94862 1.95002 1.91037 1.88471 1.88391 1.88389 1.95091 1.90905 1.94980 1.88329 1.88534 1.88304 1.94830 2.00338 2.33151 -0.00009 -3.14152 0.00014 -3.14147 0.00644 -3.13491 -3.13756 0.00427 1.04590 -1.06682 3.13071 -2.09329 2.07717 -0.00849 -1.06572 3.13287 1.04928 2.07348 -0.01112 -2.09471 3.14127 0.00032 -3.14131 3.14147 -0.00042 -3.14090 0.00181 0.00046 -3.14002 3.14086 0.00065 -0.00050 -3.14072 -3.14132 0.00011 0.00002 3.14145 -0.00021 3.14136 -3.14145 0.00011 0.00007 3.14148 3.14134 -0.00043 3.14142 -0.00032 0.00001 3.14147 -3.14144 0.00019 0.00018 -3.14138 3.14156 0.00008 -0.00007 -3.14155 -0.00002 -3.14148 3.14047 -0.00099 0.00010 -3.14096 3.14033 -0.00073 3.14094 -0.00078 -0.00038 3.14108 -3.14095 0.00012 0.00034 3.14142 -0.00004 3.14144 -3.14149 -0.00001 -0.00013 3.14149 -3.14154 0.00008 0.00002 0.00002 0.00000 0.00002 0.00002 -0.00004 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 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 -0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00000 0.00000 0.00001 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 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 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 0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 0.00003 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00005 0.00000 0.00003 0.00000 0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00006 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00005 0.00004 0.00001 0.00007 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00004 0.00005 0.00003 -0.00006 0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00006 0.00001 0.00007 -0.00008 -0.00003 0.00003 -0.00001 0.00002 -0.00005 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00003 0.00005 0.00002 -0.00003 0.00002 0.00002 -0.00007 -0.00008 -0.00006 -0.00027 -0.00027 -0.00013 -0.00013 0.00060 0.00064 0.00064 0.00046 0.00049 0.00049 0.00035 0.00039 0.00035 0.00050 0.00054 0.00050 -0.00013 -0.00087 -0.00082 -0.00007 -0.00001 -0.00012 -0.00023 -0.00012 -0.00023 0.00005 -0.00002 0.00005 -0.00002 -0.00004 0.00005 0.00004 0.00013 0.00001 -0.00004 -0.00010 -0.00014 -0.00009 -0.00001 0.00001 0.00009 0.00004 0.00007 -0.00007 -0.00004 0.00001 -0.00005 0.00005 -0.00001 -0.00002 0.00002 0.00003 0.00007 0.00009 0.00006 0.00019 0.00017 0.00005 0.00011 0.00012 0.00018 0.00007 0.00010 0.00002 0.00004 -0.00015 -0.00020 -0.00009 -0.00014 0.00003 -0.00002 -0.00001 -0.00005 0.00011 0.00008 0.00003 0.00000 0.00005 0.00003 -0.00002 0.00003 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00005 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00010 0.00008 0.00002 -0.00006 0.00003 -0.00010 0.00008 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00005 -0.00007 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00008 -0.00008 0.00000 0.00007 -0.00007 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00005 0.00004 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0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00015 0.00012 0.00003 0.00000 -0.00004 -0.00010 0.00009 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00005 0.00008 0.00003 -0.00009 0.00006 0.00003 -0.00004 0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00015 -0.00014 0.00001 0.00014 -0.00015 -0.00005 0.00002 0.00003 0.00000 -0.00008 0.00002 -0.00002 0.00002 0.00007 -0.00001 -0.00004 -0.00004 0.00003 0.00002 0.00003 0.00003 -0.00005 0.00002 0.00000 -0.00017 -0.00003 -0.00007 -0.00013 -0.00005 0.00007 0.00015 0.00043 0.00051 0.00045 0.00023 0.00031 0.00026 -0.00031 -0.00032 -0.00032 -0.00012 -0.00013 -0.00012 -0.00015 -0.00077 -0.00062 0.00009 -0.00010 -0.00010 -0.00033 -0.00018 -0.00041 0.00021 0.00005 0.00029 0.00013 -0.00013 0.00004 0.00002 0.00020 0.00003 0.00000 -0.00018 -0.00021 -0.00004 0.00003 0.00015 0.00022 0.00014 0.00016 -0.00006 -0.00004 0.00009 -0.00007 0.00012 -0.00004 -0.00010 -0.00006 0.00004 0.00008 -0.00015 0.00011 0.00007 0.00034 -0.00006 0.00003 0.00009 0.00019 0.00021 -0.00005 0.00038 0.00012 -0.00008 -0.00017 -0.00027 -0.00036 0.00002 -0.00002 -0.00001 -0.00005 0.00005 0.00009 -0.00002 0.00002 2.66604 2.68504 2.63496 2.77749 2.77833 2.48466 2.70868 2.68037 2.71053 2.71880 2.70189 2.66588 2.75538 2.65148 2.68558 2.06640 2.70558 2.64826 2.06560 2.64133 2.06686 2.68729 2.69754 2.66159 2.06547 2.60307 2.05635 2.06820 2.07004 2.06853 2.09475 2.09507 2.08059 2.09480 2.08068 2.09446 2.05383 1.84064 2.09586 2.10027 2.08705 1.99514 2.00813 2.11561 2.11167 2.05590 2.08176 1.84968 2.35174 1.91991 2.20160 2.16167 2.06099 2.14401 2.07818 2.17582 1.99628 2.11108 2.10418 2.10143 2.07757 2.11427 2.09374 2.07518 2.02533 2.19133 2.06652 2.02753 2.12441 2.13124 1.86622 2.21643 2.20054 2.12333 2.04892 2.11093 2.11838 2.10650 2.05830 2.10712 2.11067 2.06540 1.94862 1.94994 1.91038 1.88469 1.88392 1.88396 1.95090 1.90901 1.94976 1.88332 1.88536 1.88307 1.94832 2.00333 2.33153 -0.00009 3.14149 0.00011 -3.14154 0.00632 -3.13496 -3.13749 0.00442 1.04633 -1.06631 3.13116 -2.09306 2.07748 -0.00823 -1.06602 3.13255 1.04897 2.07336 -0.01125 -2.09484 3.14112 -0.00046 3.14125 3.14155 -0.00052 -3.14100 0.00148 0.00028 -3.14043 3.14107 0.00070 -0.00021 -3.14059 -3.14145 0.00015 0.00004 -3.14154 -0.00018 3.14135 3.14155 -0.00010 0.00003 3.14150 3.14149 -0.00021 3.14155 -0.00015 -0.00005 3.14143 -3.14134 0.00012 0.00030 -3.14142 3.14146 0.00002 -0.00002 -3.14146 -0.00018 -3.14137 3.14054 -0.00065 0.00004 -3.14093 3.14043 -0.00054 3.14115 -0.00083 0.00000 3.14120 -3.14103 -0.00005 0.00007 3.14105 -0.00002 3.14142 -3.14149 -0.00006 -0.00008 3.14158 -3.14156 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.002450 0.000596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.582824e-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 1 1 2 2 2 3 3 4 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 18 19 19 19 20 7 20 5 18 19 4 9 12 10 11 7 8 14 13 9 21 15 16 22 17 23 16 17 15 24 20 25 26 27 28 29 30 31 32 33 34 35 1.4108 1.4208 1.3944 1.4698 1.4702 1.3149 1.4334 1.4184 1.4344 1.4387 1.4298 1.4107 1.4581 1.4031 1.4211 1.0935 1.4318 1.4014 1.0931 1.3977 1.0937 1.422 1.4275 1.4084 1.093 1.3775 1.0882 1.0944 1.0954 1.0946 1.1085 1.1087 1.101 1.1085 1.101 1.1083 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 18 4 3 2 2 10 7 7 8 1 1 6 6 6 9 3 3 8 5 5 16 5 5 17 4 4 16 7 7 15 6 6 20 9 9 13 10 10 12 11 11 12 2 2 2 29 29 30 2 2 2 32 32 33 1 1 14 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 18 19 19 9 12 10 11 11 8 14 14 6 13 13 9 21 21 8 15 15 16 22 22 17 23 23 16 17 17 15 24 24 20 25 25 13 26 26 12 27 27 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 105.4631 120.0921 120.3299 119.5778 114.3131 115.0593 121.2216 120.985 117.7934 119.2766 105.9778 134.7456 110.0029 126.1422 123.8549 118.0853 122.8446 119.0701 124.6654 114.3781 120.9565 120.5623 120.406 119.0316 121.1372 119.9675 118.8952 116.0415 125.5567 118.4018 116.1684 121.7184 122.1131 106.9271 126.9909 126.0821 121.6582 117.3862 120.9556 121.3735 120.6858 117.9407 120.7318 120.9313 118.3369 111.648 111.7279 109.456 107.9857 107.9401 107.9388 111.7788 109.3803 111.7151 107.9045 108.0222 107.8901 111.6291 114.785 133.5859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 7 7 18 18 19 19 5 5 5 19 19 19 5 5 5 18 18 18 9 4 4 3 3 2 2 11 11 2 2 10 10 8 8 14 14 7 7 14 14 7 7 8 8 1 1 6 6 6 6 21 21 3 3 8 8 5 5 22 22 5 5 23 23 4 4 17 17 4 4 16 16 7 7 24 24 6 6 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 7 7 20 20 5 5 5 5 18 18 18 18 18 18 19 19 19 19 19 19 4 9 9 12 12 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 14 14 14 14 13 13 13 13 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 15 15 15 15 20 20 20 6 13 14 35 10 11 10 11 29 30 31 29 30 31 32 33 34 32 33 34 12 8 15 16 17 16 22 16 22 17 23 17 23 1 13 1 13 9 21 9 21 20 25 20 25 15 24 15 24 3 15 3 15 13 26 13 26 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 9 26 9 26 1 35 1 -0.0053 180.0043 0.008 -179.9931 0.3693 -179.6171 -179.769 0.2446 59.9259 -61.1243 179.3764 -119.9369 119.013 -0.4864 -61.061 179.5003 60.1194 118.8014 -0.6373 -120.0182 179.9816 0.0183 180.0163 179.9928 -0.024 -179.9604 0.1035 0.0264 -179.9097 179.9581 0.037 -0.0287 -179.9498 -179.9843 0.0064 0.001 -180.0083 -0.012 179.9866 180.0079 0.0065 0.0038 179.9933 179.9858 -0.0248 179.99 -0.0182 0.0008 179.9927 -179.9912 0.0109 0.0102 -179.9877 179.9981 0.0046 -0.0038 -179.9973 -0.0014 -179.9938 179.9356 -0.0568 0.0059 -179.9638 179.9278 -0.0419 179.9627 -0.0448 -0.0218 179.9708 -179.9633 0.0071 0.0195 179.9899 -0.0021 179.9912 -179.994 -0.0007 -0.0074 179.994 -179.997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.19069999999988 AuxInfo=1/0/N:18,19,16,17,15,10,11,13,14,20,8,6,12,9,5,7,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:35ONN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s3;s2;;s1s6;s6;s3s8;s5;s5;s4;s7;s6;s9s13;s10s12;s11s12;s2;s2;s1s14;s8;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.580632 0.000000 5.495333 6.140641 0.000000 6.038392 5.598756 1.253121 0.000000 10.178577 1.410456 4.764047 4.188299 0.000000 2.259233 9.668048 3.694732 4.267004 8.282661 0.000000 1.362917 10.236547 4.142267 4.718888 8.836907 1.391060 0.000000 3.569430 8.290295 2.418589 3.034031 6.915606 1.405816 2.404138 0.000000 4.096538 7.518854 1.399512 2.173698 6.129759 2.414860 2.742802 1.401665 0.000000 9.544065 2.429717 4.266479 3.694030 1.395039 7.505585 8.239708 6.121419 5.579486 0.000000 9.581337 2.429514 4.266254 3.693768 1.394924 7.882438 8.230640 6.585073 5.578878 2.416132 0.000000 7.421680 4.193262 2.178982 1.405494 2.782806 5.586200 6.090086 4.272267 3.440439 2.409784 2.410089 0.000000 2.452224 9.666676 3.705787 4.275683 8.282646 2.459953 1.393538 2.845388 2.435942 7.892406 7.496802 5.590861 0.000000 2.250213 10.836643 5.020791 5.535677 9.468912 1.419826 2.241636 2.616981 3.809169 8.578615 9.171559 6.821584 3.591305 0.000000 3.669003 8.289117 2.416570 3.032278 6.914422 2.796955 2.372492 2.436666 1.397302 6.583635 6.120544 4.271134 1.398131 4.178880 0.000000 8.171859 3.705383 3.036010 2.419451 2.416158 6.131906 6.881296 4.760208 4.270956 1.394814 2.789956 1.391313 6.601707 7.210233 5.341832 0.000000 8.215208 3.705203 3.035435 2.418797 2.415974 6.587635 6.870273 5.343112 4.269951 2.789674 1.394894 1.391479 6.123123 7.906301 4.759235 2.416031 0.000000 12.301977 1.449282 6.869154 6.455039 2.482016 10.270525 10.973400 8.867633 8.250388 2.912693 3.702968 5.083250 10.524626 11.350815 9.159027 4.284617 4.856495 0.000000 12.446993 1.449403 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10.297508 9.777966 3.960027 4.575217 6.179645 12.142041 12.731685 10.778920 5.360051 5.827220 1.101003 2.573461 13.940259 9.699223 3.615317 4.725581 12.948358 12.665095 10.539906 6.025143 6.744364 1.786841 1.786966 0.000000 12.535374 2.144674 6.959914 6.569237 2.827458 10.647877 11.130786 9.284767 8.382865 4.184346 2.874810 5.213779 10.439772 11.903199 9.037401 5.178858 4.199326 3.279880 1.108515 12.917189 9.012339 4.681791 2.324741 11.055405 12.112400 8.526376 6.199014 4.707867 3.757772 4.162278 3.337725 0.000000 13.760228 2.109055 8.154701 7.592233 3.387816 11.766218 12.360634 10.370459 9.582920 4.573777 3.962246 6.178377 11.755370 12.954623 10.350206 5.823367 5.359096 2.572258 1.101048 14.043766 9.976883 4.732548 3.608803 12.426013 13.066217 9.905101 6.743207 6.020966 3.352460 3.337739 2.128435 1.786497 0.000000 12.524163 2.143758 6.948501 6.558185 2.820119 10.636745 11.119561 9.273610 8.371528 4.176773 2.864623 5.202959 10.428564 11.892205 9.026133 5.169387 4.188245 3.286488 1.108345 12.906084 9.001419 4.675710 2.316182 11.044361 12.101662 8.515287 6.189722 4.696843 4.167663 3.760290 3.353962 1.793731 1.786196 0.000000 2.120068 13.188661 7.113536 7.524307 11.798619 3.357230 3.252669 4.743510 5.713496 11.016973 11.237475 8.941970 4.559365 2.267822 5.630343 9.615657 9.871841 13.892057 14.075567 1.086839 5.281658 11.596652 11.975530 4.936237 2.769205 6.648674 9.117801 9.594138 13.705718 13.723916 14.971310 13.995948 15.113966 13.984879 0.000000 1.4908738 0.1026626 0.0961673 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 8972 LenP2D= 28833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.57D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -856.653261449127 -856.674579034505 -0.021317585379 -856.305925379680 0.368653654825 -856.880660364336 -0.574734984656 -856.907129774944 -0.026469410609 -856.925252342506 -0.018122567562 -856.929286487510 -0.004034145004 -856.930085707390 -0.000799219880 -856.930134907885 -0.000049200495 -856.930148906225 -0.000013998340 -856.930157961587 -0.000009055363 -856.930174014462 -0.000016052875 -856.930167975203 0.000006039259 -856.930175598917 -0.000007623714 -856.930175704402 -0.000000105485 -856.930175747575 -0.000000043173 -856.930175761543 -0.000000013968 -856.930175762091 -0.000000000548 -856.930175762253 -0.000000000162 -856.930175762253 0.000000000000 -856.930175762 20 8.542598413229e+02 -4.701982134918e+03 1.637411317088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00698975e+00 3.55630172e-01 -7.39987722e-02 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027895244 -0.037164201 0.001700580 -0.004631927 -0.000322453 0.000446832 -0.010674623 0.000228256 -0.037746634 0.013475486 -0.000747760 0.037343684 0.038299412 0.002856369 -0.004943416 0.022295116 0.008139014 -0.003189754 0.015860229 -0.029845707 -0.003408404 0.003363679 0.007025597 -0.001425622 -0.035779179 0.014518763 -0.004308913 -0.011175012 0.016399028 -0.000654696 -0.008081236 -0.017794696 0.003996796 0.018308328 0.000550411 0.007344766 -0.001389375 -0.001131714 -0.000341195 -0.012656696 0.022728923 0.002971073 -0.003707516 -0.020601599 -0.002305890 0.002303285 0.011536939 0.000536766 0.004219341 -0.011174484 0.001931852 0.001111332 0.002999708 0.002568577 0.000865112 -0.002995362 -0.002899583 -0.012286769 0.030889109 0.003137264 0.004204099 0.004267860 -0.000302305 0.004769403 0.003484666 -0.000593773 0.005081584 -0.002787067 -0.001226428 -0.003141193 -0.005710300 0.000498347 -0.000068432 0.004806716 0.000209710 0.004225429 -0.002776516 -0.000742429 -0.004728657 0.003848963 0.001106246 -0.004234977 -0.004494948 0.000120943 0.002439665 0.012592052 0.002918370 -0.005190090 0.002965001 -0.004038649 0.004692987 -0.003177338 -0.000580606 -0.003466389 -0.003625437 0.005290215 0.004154059 0.003821061 -0.000619734 0.003342922 -0.012089583 -0.003428320 -0.003904154 0.002780729 0.000634330 0.038299412 0.011815183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.989406226659 -856.989432250408 -0.000026023748 -856.989432302671 -0.000000052263 -856.989432385975 -0.000000083305 -856.989432419906 -0.000000033931 -856.989432421769 -0.000000001863 -856.989432422027 -0.000000000258 -856.989432422120 -0.000000000094 -856.989432422117 0.000000000003 -856.989432422 9 8.528133921413e+02 -4.645132699360e+03 1.610183255439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -18.822712 -14.038535 -14.018862 -14.014675 -9.958308 -9.958166 -9.954922 -9.941110 -9.941053 -9.925054 -9.918700 -9.916820 -9.910123 -9.909653 -9.904800 -9.904132 -9.903911 -9.902619 -9.902413 -9.901902 -1.009699 -0.918778 -0.880495 -0.785141 -0.768506 -0.728866 -0.715343 -0.686988 -0.673701 -0.664786 -0.660607 -0.632581 -0.590037 -0.558934 -0.549484 -0.532510 -0.523954 -0.502714 -0.481846 -0.463711 -0.454444 -0.439500 -0.438337 -0.426507 -0.402490 -0.393926 -0.393878 -0.388868 -0.380078 -0.379205 -0.376277 -0.372592 -0.363983 -0.361174 -0.356579 -0.350315 -0.339085 -0.330968 -0.326439 -0.304172 -0.297919 -0.294365 -0.289402 -0.261806 -0.254971 -0.226890 -0.210948 -0.198815 -0.167123 -0.162297 -0.095873 -0.050451 -0.034433 -0.011121 0.008823 0.022069 0.059417 0.073285 0.073814 0.085552 0.095425 0.099368 0.113542 0.123265 0.124488 0.125988 0.130377 0.130874 0.131711 0.147856 0.151375 0.155936 0.157286 0.163409 0.174443 0.179015 0.184389 0.189903 0.200095 0.205888 0.207916 0.211417 0.223474 0.233723 0.246277 0.255653 0.266438 0.269853 0.280046 0.286824 0.303182 0.303292 0.310312 0.312630 0.315909 0.316790 0.323272 0.324045 0.334123 0.340451 0.343976 0.344582 0.348463 0.356853 0.362021 0.363425 0.369337 0.373793 0.378739 0.380004 0.384171 0.388349 0.402126 0.408906 0.410290 0.413513 0.416258 0.416710 0.424839 0.427224 0.432229 0.439737 0.445207 0.449908 0.457793 0.463435 0.489628 0.495077 0.507685 0.518160 0.523321 0.559919 0.569824 0.579977 0.614738 0.615524 0.623236 0.631772 0.641469 0.646463 0.655779 0.668061 0.668962 0.669093 0.678330 0.695333 0.728906 0.740711 0.752050 0.764941 0.775950 0.827675 0.834332 0.856895 0.873846 0.900418 0.921650 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13240 0.85926 0.95774 0.89635 1.09232 1.08394 1.23903 0.26576 0.25054 0.45933 1.15908 0.83121 0.80915 0.70534 0.94568 0.93291 1.21288 0.07885 0.04062 0.43363 1.15993 0.83000 0.89784 0.85520 0.94902 1.07331 0.82309 0.11452 0.14394 0.28804 1.15992 0.83001 0.89940 0.84262 0.96306 1.08229 0.80307 0.10869 0.14029 0.28284 1.17443 0.81409 0.76897 0.32339 0.83031 0.94833 0.78180 -0.08645 -0.16189 0.19298 1.17432 0.81396 0.75461 0.42328 0.93401 0.88951 0.80329 -0.15555 -0.18736 0.23655 1.17441 0.81386 0.77198 0.35008 0.73589 0.97327 0.83920 0.04365 -0.07261 0.20551 1.17433 0.81401 0.74743 0.58285 0.91563 0.94702 0.75981 0.08517 0.22406 0.22259 1.17441 0.81402 0.76912 0.35432 0.84681 0.92834 0.79995 0.01975 -0.09899 0.22640 1.17431 0.81414 0.74561 0.52801 0.92148 0.90924 0.80824 0.04254 0.10231 0.28764 1.17432 0.81409 0.74645 0.53995 0.92397 0.91037 0.79872 0.02491 0.09993 0.28411 1.17435 0.81406 0.76598 0.34654 0.84583 0.92775 0.82130 0.01230 -0.09268 0.22692 1.17433 0.81416 0.74883 0.53549 0.92422 0.92681 0.78512 0.05558 0.10810 0.24816 1.17432 0.81416 0.74788 0.52152 0.88548 0.94503 0.80881 0.02195 0.18812 0.26332 1.17441 0.81407 0.75462 0.55615 0.91777 0.93307 0.75153 0.04535 0.14988 0.24145 1.17442 0.81398 0.75516 0.56611 0.92959 0.93784 0.73404 0.07341 0.15048 0.23158 1.17439 0.81401 0.75320 0.56130 0.92770 0.94542 0.73556 0.03678 0.14714 0.21970 1.17425 0.81439 0.73366 0.70667 0.90211 0.83063 0.95397 0.19462 0.11914 0.21567 1.17425 0.81439 0.73366 0.70681 0.90515 0.82730 0.95428 0.19748 0.11674 0.21598 1.17450 0.81410 0.77660 0.46672 0.98721 0.71121 0.83112 0.12631 0.03237 0.24060 0.50826 0.20196 0.51788 0.24289 0.51775 0.24488 0.51151 0.23690 0.50977 0.22713 0.51180 0.23670 0.51271 0.24301 0.50997 0.21893 0.51034 0.25036 0.51030 0.25075 0.51323 0.26769 0.51042 0.25024 0.51320 0.26776 0.51046 0.24983 0.51078 0.22852 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 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.236668 -0.149347 -0.134891 -0.112195 0.414034 0.313376 0.164767 -0.472900 0.165871 -0.333519 -0.316814 0.157650 -0.320808 -0.370598 -0.338304 -0.366632 -0.315192 -0.645109 -0.646038 -0.160750 0.289781 0.239233 0.237374 0.251598 0.263100 0.251493 0.244279 0.271102 0.239303 0.238943 0.219078 0.239338 0.219038 0.239711 0.260695 0.00000 2.26896202e+00 4.47614785e-01 -5.13476640e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7671 1.1377 -0.1305 5.8797 -67.2678 -102.6592 -123.5565 -5.6449 -0.8867 -0.4852 30.5600 -4.8314 -25.7287 -5.6449 -0.8867 -0.4852 245.8440 -2.9830 4.1684 -14.9798 57.0081 -5.6026 -10.7563 -2.4874 1.1473 -0.8252 -10226.2784 -961.8772 -151.3179 -473.8692 71.9972 -117.7459 10.2463 128.9075 16.7973 -2047.6335 -2324.9655 -221.0903 -0.7335 34.1868 -45.6074 0 -856.9894324 7.189E-9 1.45E-5 22.7206374,-3.5920078,-19.1286296,-4.1968184,-0.6592606,-0.3607181 C01 [X(C16H15N3O1)] 2.268962 0.4476148 -0.0513477 @ -0.000030018 -0.000011376 0.000006924 -0.000014439 -0.000010888 -0.000001454 0.000030997 0.000031984 0.000003587 -0.000008430 -0.000041502 -0.000005948 0.000007480 0.000016384 -0.000012499 0.000000956 -0.000000566 -0.000016497 0.000030680 -0.000010235 -0.000008760 -0.000011731 0.000012347 0.000010466 -0.000010934 -0.000027865 0.000000659 0.000003162 -0.000013085 -0.000018088 -0.000022395 -0.000008769 0.000014783 -0.000026629 -0.000012060 -0.000012574 -0.000022404 0.000003742 0.000009571 0.000001767 0.000015940 0.000014248 0.000049828 0.000033580 -0.000006584 0.000044886 0.000024527 0.000023793 -0.000022703 0.000000805 -0.000006328 0.000006729 0.000017462 0.000001226 0.000021126 -0.000021056 -0.000003341 0.000007036 0.000017195 -0.000000902 -0.000002564 0.000001889 -0.000001091 0.000014156 0.000005627 0.000010480 0.000002716 0.000003161 -0.000005369 0.000002458 -0.000001049 -0.000002048 -0.000001257 0.000003422 0.000000166 -0.000016555 -0.000008823 -0.000000502 -0.000013553 -0.000006744 -0.000003566 -0.000001865 -0.000007350 0.000006706 0.000000896 0.000000418 0.000002937 -0.000009898 -0.000000592 0.000000114 -0.000002228 -0.000003189 -0.000000378 -0.000000022 -0.000004053 0.000002836 -0.000003317 0.000000224 -0.000003520 -0.000002555 -0.000000717 0.000001457 -0.000001375 0.000001211 -0.000000505 250.19069999999988 AuxInfo=1/0/N:18,19,16,17,15,10,11,13,14,20,8,6,12,9,5,7,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:35ONN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s3;s2;;s1s6;s6;s3s8;s5;s5;s4;s7;s6;s9s13;s10s12;s11s12;s2;s2;s1s14;s8;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000039165 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:18,19,16,17,15,10,11,13,14,20,8,6,12,9,5,7,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:35ONN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s3;s2;;s1s6;s6;s3s8;s5;s5;s4;s7;s6;s9s13;s10s12;s11s12;s2;s2;s1s14;s8;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29315.inp" -scrdir="/scratch/" chk=000039165-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 000039165 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000074 0.000022 0.034367 0.006815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.306594e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1325.1466167885 230 540 230 70 70 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 35 35 35 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 0 250.19069999999988 AuxInfo=1/0/N:18,19,16,17,15,10,11,13,14,20,8,6,12,9,5,7,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:35ONN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s3;s2;;s1s6;s6;s3s8;s5;s5;s4;s7;s6;s9s13;s10s12;s11s12;s2;s2;s1s14;s8;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.957178 0.000000 5.609378 6.415835 0.000000 6.312681 5.680119 1.314854 0.000000 10.565951 1.394365 5.044899 4.286061 0.000000 2.326903 9.867806 3.779778 4.188827 8.474236 0.000000 1.410768 10.579735 4.206368 4.971064 9.191891 1.429775 0.000000 3.647708 8.459264 2.528111 2.783188 7.066225 1.410728 2.450951 0.000000 4.177856 7.810593 1.433368 2.309828 6.427598 2.428461 2.778977 1.421122 0.000000 9.993680 2.464764 4.765952 3.715141 1.434359 7.779488 8.677004 6.377029 6.010270 0.000000 9.810130 2.465693 4.200774 3.787915 1.438706 7.880273 8.406426 6.509793 5.632906 2.460026 0.000000 7.703698 4.265497 2.306641 1.418410 2.871141 5.606674 6.341420 4.201595 3.604569 2.461917 2.455716 0.000000 2.508770 10.117511 3.728825 4.784387 8.761443 2.499636 1.403111 2.902054 2.479997 8.460574 7.801380 6.020132 0.000000 2.314960 10.990112 5.151916 5.371289 9.607355 1.458072 2.306064 2.648044 3.858709 8.772849 9.139956 6.777505 3.662781 0.000000 3.732897 8.737201 2.408038 3.583927 7.393456 2.821804 2.386511 2.482498 1.431765 7.173746 6.399994 4.714516 1.408429 4.240968 0.000000 8.620928 3.740467 3.585057 2.409358 2.462829 6.387810 7.324278 4.990393 4.718770 1.401409 2.818560 1.422010 7.193327 7.371863 5.964225 0.000000 8.414569 3.743103 2.805571 2.530689 2.470460 6.516187 7.009787 5.165503 4.238674 2.831204 1.397730 1.427476 6.415969 7.809028 5.019811 2.447619 0.000000 12.831153 1.469760 7.436060 6.521572 2.481841 10.643572 11.491000 9.236868 8.769050 2.875154 3.810964 5.164489 11.164877 11.647216 9.820291 4.276549 4.952180 0.000000 12.686314 1.470196 7.077453 6.566627 2.485182 10.722079 11.283623 9.334173 8.508532 3.811034 2.877673 5.163228 10.659786 11.937410 9.253734 4.947708 4.275296 2.540644 0.000000 1.420830 12.132924 6.026871 6.459662 10.740861 2.278813 2.253414 3.676480 4.627336 9.993654 10.157376 7.878063 3.621025 1.377485 4.597312 8.593944 8.788680 12.866867 13.000866 0.000000 4.530944 7.979540 2.776688 2.488148 6.606595 2.204361 3.463678 1.093496 2.173804 5.740496 6.264118 3.832666 3.994922 3.032477 3.463841 4.339409 5.015637 8.615137 8.986073 4.280944 0.000000 10.726281 2.721826 5.711550 4.564667 2.199813 8.456143 9.455260 7.080411 6.874072 1.093051 3.460549 3.442181 9.348272 9.331942 8.106859 2.155333 3.924097 2.527503 4.186507 10.608060 6.327125 0.000000 10.428774 2.714217 4.865459 4.676036 2.199576 8.628513 9.018016 7.299769 6.287306 3.457648 1.093730 3.438768 8.273413 9.947046 6.865869 3.912206 2.151115 4.178500 2.520549 10.889480 7.163649 4.377958 0.000000 2.817608 10.889178 4.602292 5.748170 9.562293 3.489796 2.185387 3.994963 3.480147 9.367671 8.508310 6.908822 1.092995 4.484304 2.194308 8.145071 7.151792 12.003227 11.325311 4.149399 5.087911 10.293214 8.874599 0.000000 3.362008 11.040298 5.620838 5.591158 9.684117 2.284603 3.363944 3.108746 4.475808 8.717495 9.374575 6.943631 4.680975 1.088173 5.099391 7.334038 8.106104 11.568002 12.089174 2.201629 3.111901 9.159704 10.257176 5.549031 0.000000 4.669226 8.451956 2.548775 3.856022 7.170368 3.914996 3.396990 3.450627 2.165488 7.166034 6.026660 4.728788 2.183402 5.334702 1.094444 6.090491 4.712798 9.643654 8.804170 5.640061 4.332742 8.170900 6.333403 2.552444 6.189007 0.000000 8.344376 4.635661 3.883056 2.576304 3.460448 6.040269 7.135647 4.705176 4.755289 2.175018 3.913712 2.163738 7.217006 6.850791 6.118159 1.095410 3.431870 4.924189 5.932831 8.143728 3.870218 2.490917 5.007240 8.235437 6.671582 6.430468 0.000000 7.968789 4.636113 2.511629 2.778393 3.467537 6.282852 6.559264 5.032875 3.880644 3.925623 2.173629 2.172369 5.784519 7.663521 4.376935 3.432992 1.094610 5.934993 4.919947 8.507897 5.118362 5.018382 2.488940 6.407139 8.101808 3.886391 4.323605 0.000000 12.735545 2.142657 7.477879 6.487292 2.813594 10.514657 11.424483 9.123771 8.755693 2.859192 4.173588 5.201204 11.178290 11.453811 9.867444 4.187846 5.171730 1.108486 3.285422 12.700902 8.443578 2.320227 4.665948 12.052196 11.318362 9.763861 4.699572 6.190006 0.000000 12.753683 2.143775 7.494109 6.503520 2.822933 10.532429 11.442370 9.141150 8.772720 2.871395 4.184043 5.216297 11.195764 11.471618 9.884399 4.202282 5.185103 1.108660 3.280774 12.719010 8.460602 2.328734 4.674360 12.069582 11.335842 9.780127 4.713810 6.203476 1.793547 0.000000 13.872522 2.109596 8.418096 7.559975 3.386330 11.706630 12.519908 10.297508 9.777966 3.960027 4.575217 6.179644 12.142041 12.731685 10.778920 5.360051 5.827220 1.101003 2.573460 13.940259 9.699223 3.615316 4.725582 12.948358 12.665095 10.539905 6.025143 6.744364 1.786841 1.786966 0.000000 12.535374 2.144672 6.959915 6.569237 2.827458 10.647877 11.130786 9.284767 8.382865 4.184345 2.874810 5.213778 10.439772 11.903200 9.037401 5.178857 4.199326 3.279880 1.108514 12.917189 9.012339 4.681790 2.324742 11.055405 12.112400 8.526376 6.199014 4.707867 3.757772 4.162277 3.337724 0.000000 13.760228 2.109054 8.154702 7.592233 3.387816 11.766218 12.360633 10.370459 9.582920 4.573777 3.962246 6.178376 11.755370 12.954623 10.350206 5.823366 5.359096 2.572258 1.101049 14.043767 9.976883 4.732548 3.608804 12.426013 13.066218 9.905100 6.743207 6.020966 3.352460 3.337739 2.128435 1.786496 0.000000 12.524163 2.143758 6.948501 6.558185 2.820118 10.636745 11.119560 9.273610 8.371528 4.176773 2.864623 5.202958 10.428564 11.892205 9.026133 5.169386 4.188245 3.286488 1.108345 12.906084 9.001419 4.675710 2.316183 11.044360 12.101662 8.515286 6.189721 4.696844 4.167662 3.760290 3.353961 1.793730 1.786196 0.000000 2.120067 13.188661 7.113536 7.524307 11.798618 3.357230 3.252670 4.743509 5.713496 11.016973 11.237475 8.941970 4.559365 2.267821 5.630343 9.615657 9.871841 13.892057 14.075566 1.086838 5.281657 11.596651 11.975530 4.936236 2.769204 6.648674 9.117801 9.594138 13.705718 13.723916 14.971309 13.995948 15.113966 13.984879 0.000000 C16H15N3O 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 0 250.19069999999988 AuxInfo=1/0/N:18,19,16,17,15,10,11,13,14,20,8,6,12,9,5,7,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:35ONN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s3;s2;;s1s6;s6;s3s8;s5;s5;s4;s7;s6;s9s13;s10s12;s11s12;s2;s2;s1s14;s8;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4908738 0.1026626 0.0961672 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= 11325 NPrTT= 58435 LenC2= 8972 LenP2D= 28833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.57D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -856.746485705443 -856.832755802954 -0.086270097510 -856.937126157692 -0.104370354738 -856.955174933976 -0.018048776284 -856.985291437450 -0.030116503474 -856.988971342867 -0.003679905416 -856.989444410421 -0.000473067554 -856.989518611414 -0.000074200993 -856.989530145528 -0.000011534114 -856.989455156204 0.000074989323 -856.989454336329 0.000000819875 -856.989455588570 -0.000001252241 -856.989455642352 -0.000000053782 -856.989455691533 -0.000000049181 -856.989455694507 -0.000000002974 -856.989455695122 -0.000000000615 -856.989455695173 -0.000000000051 -856.989455695173 0.000000000000 -856.989455695 18 8.528133118030e+02 -4.645132591918e+03 1.610183207631e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036524. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.01D+03 5.03D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 8.19D+02 5.40D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 2.88D+00 1.43D-01. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.55D-03 4.81D-03. 83 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 3.80D-07 6.24D-05. 16 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 3.03D-11 4.22D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 3.21D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 521 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 555.241 1.164 191.527 0.012 0.087 85.838 1148.512 51.255 411.506 0.106 0.253 131.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2160S Mon May 8 08:31:42 2017 -18.82271 -14.03853 -14.01886 -14.01468 -9.95831 -9.95817 -9.95492 -9.94111 -9.94105 -9.92505 -9.91870 -9.91682 -9.91012 -9.90966 -9.90480 -9.90413 -9.90391 -9.90262 -9.90241 -9.90190 -1.00970 -0.91878 -0.88049 -0.78514 -0.76851 -0.72887 -0.71534 -0.68699 -0.67370 -0.66479 -0.66061 -0.63258 -0.59004 -0.55893 -0.54949 -0.53251 -0.52396 -0.50272 -0.48185 -0.46371 -0.45444 -0.43950 -0.43834 -0.42651 -0.40249 -0.39393 -0.39388 -0.38887 -0.38008 -0.37921 -0.37628 -0.37259 -0.36398 -0.36117 -0.35658 -0.35031 -0.33909 -0.33097 -0.32644 -0.30417 -0.29792 -0.29437 -0.28940 -0.26181 -0.25497 -0.22689 -0.21095 -0.19882 -0.16712 -0.16230 -0.09587 -0.05045 -0.03443 -0.01112 0.00882 0.02207 0.05942 0.07329 0.07381 0.08555 0.09542 0.09937 0.11354 0.12326 0.12449 0.12599 0.13038 0.13087 0.13173 0.14785 0.15137 0.15593 0.15728 0.16341 0.17444 0.17901 0.18439 0.18990 0.20010 0.20589 0.20792 0.21141 0.22348 0.23372 0.24628 0.25566 0.26644 0.26985 0.28005 0.28683 0.30318 0.30329 0.31031 0.31263 0.31591 0.31679 0.32328 0.32405 0.33412 0.34045 0.34398 0.34458 0.34846 0.35685 0.36203 0.36342 0.36934 0.37379 0.37874 0.38000 0.38417 0.38835 0.40212 0.40891 0.41029 0.41351 0.41626 0.41671 0.42485 0.42722 0.43223 0.43974 0.44520 0.44991 0.45779 0.46343 0.48963 0.49508 0.50768 0.51816 0.52332 0.55992 0.56982 0.57997 0.61474 0.61552 0.62323 0.63177 0.64147 0.64646 0.65578 0.66806 0.66896 0.66909 0.67832 0.69533 0.72890 0.74071 0.75205 0.76494 0.77595 0.82768 0.83433 0.85689 0.87384 0.90042 0.92165 0.93224 0.95923 0.96844 0.97204 0.98134 0.98890 1.00831 1.01405 1.03388 1.04490 1.04679 1.06242 1.07592 1.08963 1.10653 1.11023 1.11954 1.12663 1.13601 1.17874 1.19087 1.20171 1.28231 1.30161 1.32446 1.35027 1.35915 1.44566 1.46682 1.48834 1.54966 1.59796 1.76013 22.27471 22.28918 22.45946 22.51491 22.53845 22.55877 22.57584 22.57732 22.58323 22.62706 22.63377 22.68670 22.72557 22.73089 22.78091 22.78349 31.50212 31.54569 31.61864 41.52406 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 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.236667 -0.149355 -0.134901 -0.112209 0.414023 0.313420 0.164746 -0.472991 0.165912 -0.333511 -0.316850 0.157699 -0.320784 -0.370616 -0.338280 -0.366570 -0.315298 -0.645074 -0.646061 -0.160761 0.289793 0.239258 0.237375 0.251601 0.263109 0.251491 0.244274 0.271120 0.239307 0.238942 0.219066 0.239342 0.219043 0.239718 0.260693 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 O N N N C C C C C C C C C C C C C C C C -0.236667 -0.149355 -0.134901 -0.112209 0.414023 0.313420 0.164746 -0.183198 0.165912 -0.094253 -0.079475 0.157699 -0.069183 -0.107507 -0.086789 -0.122297 -0.044179 0.052240 0.052042 0.099932 0.00000 -2.27994641e+00 -3.91035720e-01 2.41556726e-03 5.55241267e+02 1.16426849e+00 1.91527176e+02 1.16496496e-02 8.71086908e-02 8.58383112e+01 -3.3195 -2.9851 -0.0007 -0.0005 0.0008 8.9567 23.1422 34.6952 48.0975 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1309 34.6721 48.0915 77.0046 78.4813 117.4083 143.9838 153.6124 190.6513 199.4526 206.7951 242.5599 260.0104 273.8835 355.6534 377.4726 395.4249 403.2463 432.0054 443.4718 464.9497 492.6374 526.6299 527.8778 566.3644 571.3313 619.9083 636.9971 644.3954 714.6617 738.4283 746.0492 759.3916 770.6510 790.0274 805.4844 824.8514 833.1438 854.2796 863.2614 881.7693 927.4225 939.3372 951.5633 958.2040 961.4440 981.6603 985.5638 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