Gaussian 09 GINC-KIMIK2027 CBGUSER 000005604 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 252.14209999999986 0 1 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,18,14,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,14.2/rA:33OOOONN2N2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2s9;s3s10;s1s11;s4s12;s5s6;s5;s14;s15s16;s7s8s16;s6s7;s9;s10;s11;s12;s13;s13;s15;s2;s3;s17;s4;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32419.inp" -scrdir="/scratch/" chk=000005604.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005604 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 19 9 12 10 27 11 28 13 30 9 14 15 14 19 18 19 18 32 33 10 20 11 21 12 22 13 23 24 25 16 17 26 17 18 29 31 1.4389 1.4372 1.4258 0.9724 1.4217 0.9723 1.4184 0.9724 1.4642 1.3713 1.3731 1.3445 1.3486 1.3532 1.352 1.4068 1.0108 1.0109 1.5312 1.0962 1.5171 1.0955 1.5246 1.0949 1.5175 1.098 1.0953 1.0954 1.3895 1.3787 1.0816 1.4183 1.3941 1.0814 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 13 9 9 14 14 18 18 18 32 1 1 1 5 5 10 2 2 2 9 9 11 3 3 3 10 10 12 1 1 1 11 11 13 4 4 4 12 12 24 5 5 6 5 5 17 14 14 17 15 15 16 7 7 8 6 6 7 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 27 28 30 14 15 15 19 19 32 33 33 5 10 20 10 20 20 9 11 21 11 21 21 10 12 22 12 22 22 11 13 23 13 23 23 12 24 25 24 25 25 6 16 16 17 26 26 17 18 18 16 29 29 8 16 16 7 31 31 108.1792 107.3888 107.5521 107.0779 125.8367 124.8856 109.2775 111.0507 117.4037 120.6618 119.0579 120.2803 109.4958 107.7897 107.0224 113.5152 106.8734 111.9481 109.3859 110.0435 107.4147 104.2007 112.5075 113.2567 108.4931 111.6528 108.5193 102.561 113.4577 112.0678 105.6305 109.1664 107.2616 115.8583 108.8693 109.673 108.8693 109.6535 109.0765 111.8426 110.2249 107.1306 125.2552 108.0708 126.6741 108.1984 121.5167 130.2847 106.9512 116.6227 136.4262 107.5022 125.2447 127.2531 119.7296 119.533 120.7374 128.716 115.6972 115.5868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 12 12 12 9 9 9 27 27 27 28 28 28 30 30 30 14 14 14 15 15 15 9 9 15 15 9 9 14 14 19 19 14 14 19 19 18 18 32 32 33 33 1 1 1 5 5 5 20 20 20 2 2 2 9 9 9 21 21 21 3 3 3 10 10 10 22 22 22 1 1 1 11 11 11 23 23 23 5 5 6 6 5 5 26 26 14 14 18 18 14 14 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 9 9 12 12 12 10 10 10 11 11 11 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 14 14 19 19 18 18 19 19 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 5 10 20 11 13 23 9 11 21 10 12 22 12 24 25 1 10 20 1 10 20 6 16 6 16 17 26 17 26 5 16 7 31 8 16 6 31 7 16 7 16 2 11 21 2 11 21 2 11 21 3 12 22 3 12 22 3 12 22 1 13 23 1 13 23 1 13 23 4 24 25 4 24 25 4 24 25 17 18 17 18 16 29 16 29 15 29 15 29 7 8 7 8 135.2135 11.2881 -109.2929 -28.9139 -154.134 87.1009 177.3232 63.4191 -60.287 174.8491 -72.8475 51.1588 179.5245 -57.8209 59.2088 146.1064 -93.3954 30.5178 -33.7826 86.7155 -149.3712 0.0963 -179.9014 179.9999 0.0022 179.9034 -0.2626 -0.0013 179.8327 179.9971 -0.0057 0.0092 179.9999 -179.9325 0.0065 -0.01 179.9992 179.9425 0.0043 0.0017 -179.9365 -106.8981 10.7363 133.8113 131.6449 -110.7207 12.3543 10.5387 128.1731 -108.7519 -151.4952 90.2668 -30.8163 91.3248 -26.9132 -147.9963 -31.26 -149.498 89.4189 -81.3418 39.6192 163.7446 34.6406 155.6016 -80.273 156.6733 -82.3657 41.7597 178.5714 57.2445 -61.8244 59.5298 -61.7971 179.1341 -64.1777 174.4954 55.4266 -0.0022 -179.9988 -179.9998 0.0036 -0.0001 179.9489 -179.8146 0.1344 0.0014 -179.9462 179.997 0.0493 -0.0037 179.9346 -179.9989 -0.0606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8975 LenP2D= 29504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.08D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00346 0.00512 0.00726 0.00903 0.01331 0.01433 0.01603 0.01603 0.01975 0.02009 0.02020 0.02062 0.02182 0.02220 0.02285 0.02330 0.02368 0.02410 0.03489 0.03607 0.03856 0.04436 0.05053 0.05195 0.05530 0.05905 0.06381 0.06482 0.06630 0.06710 0.07562 0.08438 0.08722 0.10592 0.11330 0.13539 0.14029 0.15674 0.15979 0.15992 0.16001 0.16024 0.16088 0.16317 0.16576 0.18535 0.20086 0.20825 0.21696 0.22937 0.23549 0.24142 0.24811 0.25009 0.25214 0.25796 0.27065 0.28142 0.30362 0.31337 0.33903 0.34120 0.34156 0.34206 0.34218 0.34394 0.35286 0.35462 0.35838 0.35852 0.36980 0.38822 0.39789 0.40361 0.40857 0.41980 0.43188 0.44807 0.45122 0.45811 0.45838 0.46049 0.47198 0.49421 0.50333 0.51476 0.52773 0.52912 0.53348 0.54967 0.56081 0.56282 RFO step: Lambda=-1.75244901D-07. 1 2 3 0.00127973 0.00000154 0.00000000 0.00000924 0.00000911 0.00000911 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 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.80437 2.80154 2.77622 1.87132 2.76991 1.89326 2.81091 1.86711 2.75666 2.64613 2.66506 2.57796 2.57361 2.59525 2.58817 2.60468 1.91867 1.92370 2.92732 2.08418 2.92610 2.08949 2.93760 2.09333 2.90546 2.09041 2.08992 2.08789 2.70311 2.63339 2.06002 2.73439 2.70363 2.05830 2.06731 1.92437 1.90693 1.83726 1.92456 2.15460 2.23401 1.89256 1.96660 2.06159 2.12413 2.05821 2.10084 1.93457 1.85243 1.88390 1.99831 1.85924 1.93342 1.83376 1.93412 1.95390 1.84604 1.96048 1.93072 1.89441 1.97614 1.91749 1.80385 1.93872 1.93058 1.86773 1.86209 1.88984 1.98690 1.91072 1.94213 1.86430 1.92778 1.92997 1.89764 1.92963 1.91383 2.19558 1.88171 2.20581 1.91019 2.08654 2.28635 1.87226 2.00673 2.40417 1.86802 2.17903 2.23611 2.03696 2.09878 2.14744 2.22684 2.03373 2.02261 2.07671 -0.10301 -2.17653 -0.20165 -2.33461 1.85650 -3.05138 1.24570 -0.91885 -3.00248 -1.01033 1.15773 2.90314 -1.31917 0.80255 1.80635 -2.38215 -0.23878 -1.25913 0.83556 2.97892 0.06923 -3.08576 -3.13557 -0.00737 3.08166 -0.07333 0.00700 3.13518 3.12995 0.00420 -0.00191 3.14050 -3.13699 0.00332 -0.00172 3.13906 -3.14123 0.00169 -0.00107 -3.14135 -1.67992 0.36714 2.47500 2.46340 -1.77273 0.33514 0.36068 2.40774 -1.76758 -2.67837 1.50222 -0.56844 1.62649 -0.47611 -2.54677 -0.50062 -2.60322 1.60931 -1.62746 0.42535 2.61128 0.41852 2.47133 -1.62592 2.49481 -1.73556 0.45037 2.80950 0.72898 -1.37288 0.75343 -1.32708 2.85424 -1.41569 2.78698 0.68512 0.00504 -3.13084 3.13314 -0.00274 -0.00375 3.13153 -3.12989 0.00539 -0.00080 -3.13580 3.13309 -0.00191 -0.00131 3.13892 -3.13479 0.00544 0.00007 -0.00005 -0.00006 0.00001 0.00006 0.00009 -0.00012 -0.00001 0.00004 -0.00003 0.00003 0.00003 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 0.00001 0.00007 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00005 0.00000 0.00000 0.00000 0.00001 0.00006 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 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0.00002 0.00006 0.00009 -0.00030 -0.00002 0.00011 -0.00009 -0.00001 0.00004 0.00000 -0.00011 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00024 0.00002 0.00009 -0.00001 0.00007 0.00003 0.00003 0.00000 0.00000 0.00002 0.00000 0.00003 0.00010 0.00001 0.00000 -0.00003 -0.00010 -0.00038 0.00039 0.00027 -0.00031 0.00003 -0.00001 0.00005 -0.00014 0.00014 0.00001 -0.00036 0.00008 0.00032 -0.00005 -0.00024 0.00027 0.00029 0.00014 0.00011 -0.00003 -0.00005 -0.00043 0.00014 0.00006 0.00018 -0.00009 -0.00030 -0.00003 -0.00010 -0.00006 0.00007 -0.00031 0.00007 0.00032 0.00017 0.00008 0.00002 -0.00038 0.00031 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00014 -0.00003 -0.00012 -0.00001 -0.00003 0.00004 0.00100 0.00122 0.00070 -0.00113 -0.00068 -0.00107 0.00289 0.00270 0.00308 0.00025 0.00027 0.00042 -0.00195 -0.00225 -0.00243 0.00009 -0.00010 0.00004 0.00003 -0.00016 -0.00002 0.00000 0.00007 0.00003 0.00010 0.00011 0.00022 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0.00470 0.00512 0.00057 0.00066 0.00091 -0.00394 -0.00422 -0.00423 -0.00129 -0.00125 -0.00122 -0.00055 -0.00050 -0.00047 0.00052 0.00026 -0.00011 -0.00038 -0.00018 -0.00043 0.00047 0.00022 -0.00039 -0.00007 0.00024 -0.00033 -0.00001 0.00006 -0.00024 0.00032 0.00020 0.00013 0.00000 -0.00008 -0.00087 -0.00065 -0.00127 -0.00071 -0.00049 -0.00111 -0.00061 -0.00039 -0.00101 0.00125 0.00103 0.00131 0.00087 0.00066 0.00093 0.00122 0.00101 0.00128 -0.00043 -0.00051 -0.00065 -0.00037 -0.00045 -0.00059 -0.00086 -0.00095 -0.00109 0.00047 0.00048 0.00079 0.00051 0.00052 0.00083 0.00070 0.00071 0.00102 0.00015 0.00020 -0.00012 -0.00007 -0.00036 -0.00046 -0.00008 -0.00017 0.00013 0.00023 0.00006 0.00016 0.00007 0.00015 0.00014 0.00022 2.80439 2.80131 2.77606 1.87133 2.77000 1.89345 2.81041 1.86704 2.75688 2.64600 2.66510 2.57804 2.57358 2.59512 2.58820 2.60465 1.91868 1.92369 2.92730 2.08418 2.92644 2.08953 2.93786 2.09331 2.90560 2.09038 2.08996 2.08790 2.70311 2.63341 2.06005 2.73442 2.70378 2.05831 2.06731 1.92443 1.90694 1.83748 1.92506 2.15480 2.23375 1.89259 1.96658 2.06164 2.12402 2.05835 2.10081 1.93436 1.85259 1.88399 1.99829 1.85911 1.93353 1.83404 1.93420 1.95411 1.84607 1.96040 1.93024 1.89438 1.97634 1.91775 1.80384 1.93832 1.93051 1.86782 1.86210 1.89000 1.98661 1.91071 1.94220 1.86433 1.92790 1.93016 1.89734 1.92977 1.91366 2.19553 1.88174 2.20583 1.91016 2.08663 2.28630 1.87225 2.00669 2.40423 1.86801 2.17904 2.23611 2.03709 2.09878 2.14731 2.22685 2.03374 2.02260 2.07709 -0.10258 -2.17637 -0.20171 -2.33439 1.85655 -3.04647 1.25041 -0.91373 -3.00190 -1.00967 1.15864 2.89920 -1.32340 0.79832 1.80506 -2.38340 -0.24000 -1.25968 0.83505 2.97845 0.06975 -3.08550 -3.13567 -0.00774 3.08148 -0.07376 0.00746 3.13540 3.12957 0.00413 -0.00168 3.14017 -3.13700 0.00338 -0.00196 3.13938 -3.14102 0.00182 -0.00108 -3.14142 -1.68079 0.36649 2.47373 2.46269 -1.77322 0.33403 0.36007 2.40735 -1.76859 -2.67712 1.50325 -0.56713 1.62736 -0.47546 -2.54584 -0.49940 -2.60221 1.61059 -1.62789 0.42483 2.61063 0.41815 2.47088 -1.62651 2.49395 -1.73651 0.44928 2.80996 0.72946 -1.37209 0.75394 -1.32656 2.85508 -1.41499 2.78769 0.68614 0.00519 -3.13064 3.13302 -0.00281 -0.00411 3.13107 -3.12996 0.00521 -0.00067 -3.13557 3.13315 -0.00175 -0.00124 3.13907 -3.13464 0.00566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000020 0.007140 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.758012e-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 R35 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 19 9 12 10 27 11 28 13 30 9 14 15 14 19 18 19 18 32 33 10 20 11 21 12 22 13 23 24 25 16 17 26 17 18 29 31 1.484 1.4825 1.4691 0.9903 1.4658 1.0019 1.4875 0.988 1.4588 1.4003 1.4103 1.3642 1.3619 1.3733 1.3696 1.3783 1.0153 1.018 1.5491 1.1029 1.5484 1.1057 1.5545 1.1077 1.5375 1.1062 1.1059 1.1049 1.4304 1.3935 1.0901 1.447 1.4307 1.0892 1.094 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 9 10 11 13 9 9 14 14 18 18 18 32 1 1 1 5 5 10 2 2 2 9 9 11 3 3 3 10 10 12 1 1 1 11 11 13 4 4 4 12 12 24 5 5 6 5 5 17 14 14 17 15 15 16 7 7 8 6 6 7 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 27 28 30 14 15 15 19 19 32 33 33 5 10 20 10 20 20 9 11 21 11 21 21 10 12 22 12 22 22 11 13 23 13 23 23 12 24 25 24 25 25 6 16 16 17 26 26 17 18 18 16 29 29 8 16 16 7 31 31 110.2585 109.2589 105.2675 110.2691 123.4496 127.9995 108.4359 112.678 118.1206 121.7037 117.927 120.3693 110.8426 106.1364 107.9392 114.4946 106.5267 110.7767 105.0665 110.8172 111.9503 105.7706 112.3272 110.6219 108.5418 113.2242 109.8643 103.3528 111.0803 110.6139 107.013 106.6898 108.2801 113.8408 109.4764 111.2758 106.8167 110.4539 110.5792 108.7269 110.5595 109.6542 125.7976 107.8139 126.3835 109.4459 119.5502 130.9983 107.2729 114.9772 137.7487 107.0297 124.8493 128.1199 116.7091 120.2514 123.0395 127.5888 116.5244 115.8869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 12 12 12 9 9 9 27 27 27 28 28 28 30 30 30 14 14 14 15 15 15 9 9 15 15 9 9 14 14 19 19 14 14 19 19 18 18 32 32 33 33 1 1 1 5 5 5 20 20 20 2 2 2 9 9 9 21 21 21 3 3 3 10 10 10 22 22 22 1 1 1 11 11 11 23 23 23 5 5 6 6 5 5 26 26 14 14 18 18 14 14 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 9 9 12 12 12 10 10 10 11 11 11 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 14 14 19 19 18 18 19 19 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 5 10 20 11 13 23 9 11 21 10 12 22 12 24 25 1 10 20 1 10 20 6 16 6 16 17 26 17 26 5 16 7 31 8 16 6 31 7 16 7 16 2 11 21 2 11 21 2 11 21 3 12 22 3 12 22 3 12 22 1 13 23 1 13 23 1 13 23 4 24 25 4 24 25 4 24 25 17 18 17 18 16 29 16 29 15 29 15 29 7 8 7 118.9866 -5.902 -124.7058 -11.5534 -133.7634 106.3695 -174.8314 71.3735 -52.6462 -172.0292 -57.8876 66.333 166.3375 -75.5831 45.9827 103.4961 -136.487 -13.681 -72.1431 47.8738 170.6798 3.9665 -176.8008 -179.6547 -0.422 176.5664 -4.2017 0.4009 179.6328 179.3332 0.2406 -0.1097 179.9372 -179.7365 0.1901 -0.0985 179.8548 -179.9791 0.0966 -0.0616 -179.9859 -96.2523 21.0354 141.8073 141.1426 -101.5697 19.2022 20.6654 137.9531 -101.275 -153.4591 86.0707 -32.5691 93.1908 -27.2794 -145.9191 -28.6835 -149.1537 92.2066 -93.2466 24.3707 149.6153 23.9795 141.5968 -93.1586 142.9423 -99.4404 25.8042 160.9722 41.7675 -78.6603 43.1686 -76.0362 163.536 -81.113 159.6823 39.2544 0.2887 -179.3839 179.5157 -0.157 -0.2146 179.4233 -179.3293 0.3086 -0.0458 -179.6681 179.5128 -0.1095 -0.0749 179.8468 -179.61 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.14209999999986 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,18,14,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,14.2/rA:33OOOONN2N2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2s9;s3s10;s1s11;s4s12;s5s6;s5;s14;s15s16;s7s8s16;s6s7;s9;s10;s11;s12;s13;s13;s15;s2;s3;s17;s4;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.275803 0.000000 3.007832 3.580741 0.000000 3.644188 4.991714 3.224830 0.000000 2.370800 3.565521 3.543967 5.637294 0.000000 4.270301 4.052608 5.565123 7.670805 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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 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|33 H 1S|2S 1.13231 0.85938 0.94031 0.91641 0.95921 1.25402 1.23100 0.15448 0.41103 0.40140 1.13229 0.85948 0.94377 0.90743 1.29050 1.01730 1.15761 0.46761 0.27850 0.36595 1.13226 0.85951 0.94054 0.90893 1.12882 1.09111 1.25263 0.34781 0.31008 0.45789 1.13227 0.85957 0.94009 0.90268 1.02313 1.16200 1.28559 0.24493 0.40439 0.49290 1.15912 0.83100 0.83031 0.67488 0.98417 0.99989 1.14212 0.06518 0.06325 0.39286 1.15970 0.83033 0.88409 0.73970 1.01419 1.04289 0.89702 0.02911 0.13549 0.29606 1.15965 0.83045 0.88137 0.70582 1.14183 0.92514 0.89884 0.28731 -0.07836 0.29438 1.15907 0.83137 0.81771 0.73939 0.97751 0.97441 1.19622 0.21078 0.19263 0.53869 1.17439 0.81398 0.75465 0.55114 0.78347 0.87633 0.90034 -0.02681 0.10998 0.12080 1.17434 0.81397 0.74803 0.55030 0.91083 0.74033 0.94385 0.05609 -0.00326 0.22117 1.17436 0.81400 0.75003 0.54975 0.93126 0.79871 0.86422 0.17582 0.09610 0.09873 1.17436 0.81397 0.74924 0.51422 0.76976 0.93829 0.88140 -0.03651 0.10771 0.06713 1.17431 0.81417 0.74606 0.61070 0.76564 0.93315 0.93106 0.06433 0.18151 0.23513 1.17419 0.81399 0.76737 0.22898 0.85477 0.92766 0.85466 0.04508 0.04937 0.20341 1.17433 0.81415 0.76341 0.44920 0.98284 0.81663 0.81509 0.08409 0.06334 0.21367 1.17411 0.81393 0.74963 0.36219 0.92701 0.91829 0.86519 -0.07918 -0.09277 0.22345 1.17423 0.81412 0.73716 0.55396 0.89578 0.93095 0.84433 0.04212 0.16376 0.27504 1.17438 0.81405 0.77333 0.25912 0.91086 0.86531 0.78295 0.13864 -0.00513 0.17245 1.17439 0.81422 0.77996 0.45943 0.86500 0.94694 0.77363 0.21142 0.17105 0.21405 0.51228 0.19480 0.51689 0.20701 0.52076 0.21401 0.51924 0.24232 0.52004 0.26326 0.52144 0.24247 0.51163 0.21479 0.49737 0.15673 0.49366 0.14206 0.51789 0.24088 0.49588 0.13961 0.52183 0.23466 0.49688 0.18390 0.49185 0.18510 -4.8254 4.7156 -1.9981 7.0366 -88.2026 -100.9325 -111.8970 3.9246 -1.0506 3.7881 12.1414 -0.5884 -11.5530 3.9246 -1.0506 3.7881 -55.8698 33.4325 0.8140 -6.4506 121.0148 -13.3373 -13.2351 -16.1255 -17.5008 -25.8262 -5184.4256 -1067.3209 -434.4743 -45.8986 -123.3654 19.7094 16.2930 22.3832 18.8638 -841.8498 -1019.8605 -236.9598 13.0608 11.3810 9.1266 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 0 252.14209999999986 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,18,14,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,14.2/rA:33OOOONN2N2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2s9;s3s10;s1s11;s4s12;s5s6;s5;s14;s15s16;s7s8s16;s6s7;s9;s10;s11;s12;s13;s13;s15;s2;s3;s17;s4;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.158579 0.000000 3.259774 3.696740 0.000000 3.687305 5.130908 2.690508 0.000000 2.422964 3.624587 3.533042 5.215350 0.000000 3.856144 4.739755 5.921934 7.340833 2.460995 0.000000 5.942860 7.024812 7.583096 9.112593 4.116401 2.450744 0.000000 6.846753 8.142990 7.684613 9.325226 4.756239 4.226697 2.342542 0.000000 1.484009 2.396046 3.211872 4.602192 1.458761 3.005411 5.171909 6.141320 0.000000 2.424812 1.469112 2.447360 4.277790 2.530100 4.304048 6.393414 7.170441 1.549072 0.000000 2.441907 2.484508 1.465771 2.799286 3.377182 5.454458 7.468713 8.011090 2.470033 1.548423 0.000000 1.482509 3.129106 2.522299 2.428943 3.458716 5.242041 7.316419 8.024394 2.433861 2.434319 1.554509 0.000000 2.423006 4.631382 2.815210 1.487468 4.197769 6.108161 7.895765 8.287984 3.589842 3.739928 2.590853 1.537501 0.000000 3.413908 4.572477 4.921215 6.511789 1.400274 1.364195 2.728825 3.711564 2.518054 3.740892 4.740792 4.679330 5.375635 0.000000 3.219387 4.508418 3.150158 5.019670 1.410290 3.600959 4.623980 4.540201 2.578768 3.152318 3.594934 3.889739 4.228860 2.280069 0.000000 4.465323 5.756949 5.392842 7.077281 2.287447 2.494437 2.431614 2.469219 3.691333 4.733752 5.573752 5.609933 6.032667 1.430425 2.284020 0.000000 4.361781 5.711601 4.464596 6.247738 2.288972 3.643533 3.855086 3.258373 3.708024 4.442008 4.988243 5.200571 5.412024 2.317111 1.393529 1.446979 0.000000 5.666154 6.905019 6.822601 8.447475 3.603178 2.850704 1.373348 1.378338 4.908634 6.023799 6.955137 6.916763 7.336809 2.412743 3.708937 1.430700 2.684282 0.000000 5.137090 6.046737 7.141109 8.575597 3.613612 1.361897 1.369602 3.593155 4.349725 5.622292 6.777998 6.551838 7.313368 2.269013 4.508255 2.739805 4.145607 2.352653 0.000000 2.104023 2.393924 4.252609 5.523406 2.063901 2.507911 4.901700 6.263702 1.102899 2.197291 3.337807 3.187295 4.447891 2.560475 3.412568 3.941108 4.321747 4.934865 3.857192 0.000000 3.322965 2.143667 2.501581 4.854060 2.620890 4.483796 6.305809 6.853195 2.218921 1.105711 2.196866 3.364780 4.474924 3.762859 2.927192 4.527103 4.107743 5.812271 5.695185 2.844851 0.000000 3.329685 2.580209 2.116371 2.986212 4.412321 6.366219 8.463777 9.064252 3.383779 2.204220 1.107744 2.203660 3.180439 5.748283 4.653506 6.625865 6.042541 7.995785 7.708479 4.080453 2.771260 0.000000 2.109572 3.134920 3.403291 2.872232 4.302015 5.769414 7.994322 8.913057 3.058919 2.955200 2.187890 1.106199 2.195876 5.425057 4.912598 6.491769 6.213268 7.738984 7.093442 3.519983 3.994758 2.359493 0.000000 2.503908 5.012443 2.772885 2.141352 3.718134 5.714278 7.242054 7.410585 3.507920 3.882315 2.958871 2.163063 1.105936 4.825847 3.502048 5.270341 4.551249 6.561735 6.823393 4.453784 4.439938 3.783331 3.073566 0.000000 2.835048 5.280330 3.913738 2.142109 4.888862 6.498988 8.290897 8.806329 4.223240 4.572830 3.526350 2.185806 1.104863 5.919357 5.059200 6.627515 6.148127 7.837995 7.656840 4.916836 5.413413 4.006561 2.428115 1.807146 0.000000 3.278854 4.436621 2.221374 4.224703 2.166496 4.565011 5.714038 5.514026 2.854143 2.975473 3.008562 3.513611 3.701011 3.301381 1.090118 3.358697 2.263507 4.773033 5.559138 3.867440 2.720744 4.011963 4.585850 3.014314 4.663191 0.000000 4.004801 0.990261 3.856447 5.375583 4.396359 5.619509 7.830907 8.847508 3.275628 2.024502 2.758307 3.701068 5.136366 5.391513 5.107165 6.488705 6.327649 7.657833 6.897123 3.359548 2.375337 2.502097 3.646704 5.579404 5.844546 4.894670 0.000000 3.650786 4.424881 1.001871 1.894971 4.309574 6.689237 8.328684 8.351003 3.948445 3.291940 1.981318 2.644740 2.451576 5.685775 3.857207 6.110321 5.115763 7.536800 7.904956 4.992009 3.479800 2.376205 3.446825 2.519178 3.515334 2.876997 4.552731 0.000000 5.273358 6.630712 4.923864 6.678622 3.334987 4.671003 4.498704 3.300942 4.709933 5.298893 5.689055 5.971036 5.987719 3.378348 2.205209 2.286034 1.089208 3.180101 5.020871 5.386840 4.862443 6.713857 7.030649 5.039973 6.746712 2.732011 7.172507 5.478533 0.000000 4.443810 6.109315 3.522833 0.988032 5.971287 8.072328 9.731662 9.824895 5.460633 5.239488 3.778964 3.293893 2.051107 7.215915 5.671797 7.683049 6.802076 9.022470 9.258911 6.382797 5.789920 3.949891 3.674777 2.523133 2.348749 4.871680 6.359128 2.632737 7.135280 0.000000 5.781515 6.516675 8.014377 9.353129 4.529728 2.093377 2.093057 4.434835 5.045500 6.306012 7.510747 7.213431 8.051871 3.264037 5.537257 3.833452 5.237273 3.323037 1.093971 4.363365 6.453575 8.379294 7.627079 7.649421 8.309078 6.564147 7.370706 8.777600 6.112680 10.048386 0.000000 7.026329 8.376458 7.478685 9.140470 4.921140 4.873445 3.281378 1.015316 6.365405 7.277622 7.986848 8.078758 8.213067 4.110458 4.407982 2.712788 3.027282 2.097994 4.439608 6.650225 6.884489 9.040977 9.039358 7.269650 8.789561 5.262768 9.027478 8.094125 2.741630 9.588589 5.354522 0.000000 7.673161 8.932046 8.672013 10.282181 5.631352 4.750079 2.493951 1.017976 6.966493 8.041711 8.941519 8.910865 9.199743 4.474048 5.523931 3.368805 4.268168 2.061645 3.858486 6.979624 7.741456 9.989274 9.759787 8.335485 9.667150 6.516573 9.652657 9.346538 4.305166 10.777639 4.503999 1.764150 0.000000 0.7999726 0.2083340 0.1895862 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8991 LenP2D= 29485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.23D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -945.965746052596 -946.007890596001 -0.042144543404 -946.239669428681 -0.231778832680 -946.247459758456 -0.007790329775 -946.254971613371 -0.007511854914 -946.256851917197 -0.001880303827 -946.256943689803 -0.000091772606 -946.256955987336 -0.000012297533 -946.257074790450 -0.000118803115 -946.257075017301 -0.000000226851 -946.257075209124 -0.000000191822 -946.257075340041 -0.000000130917 -946.257075365187 -0.000000025146 -946.257075366255 -0.000000001068 -946.257075366373 -0.000000000118 -946.257075366428 -0.000000000055 -946.257075366 16 9.434331154933e+02 -5.210797316500e+03 1.822910766832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89846513e+00 1.85524710e+00 -7.86120587e-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 33 8 8 8 8 7 7 7 7 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 0.009444432 0.020628960 0.011723797 0.000006523 -0.021132088 0.022320673 0.017887750 0.018272910 -0.014880724 -0.020001713 -0.016345483 -0.022343364 -0.028396568 -0.010154531 0.006210717 -0.000841686 -0.013644572 0.002735337 0.017800872 0.002842278 -0.002363485 -0.013074285 -0.020917230 0.005165925 0.021327834 -0.009454745 0.009819118 0.007143295 0.001691825 -0.012400777 -0.011242413 -0.001866540 -0.001545962 -0.020223193 -0.006571354 0.005699059 0.018006980 0.007848588 0.016004356 -0.015224433 -0.018612643 0.006338650 -0.006063691 0.018427455 -0.004922038 0.001030774 0.020821504 -0.004364963 0.003993137 0.025012748 -0.005249653 0.031660708 0.024743078 -0.007614591 0.003870833 -0.020333166 0.004089001 0.004340883 -0.010264177 -0.003866922 0.003090380 0.012008884 -0.004299446 -0.005311886 -0.009655405 0.000946814 -0.007626698 -0.006268513 0.001323354 0.012093677 0.005342414 -0.002990616 0.005419388 -0.001311128 0.010671149 -0.002807823 0.000288445 0.000216912 -0.006237900 -0.010155467 -0.011250277 -0.013456262 0.010260987 -0.004576427 0.000450873 0.005591109 -0.001003381 -0.014310012 0.007998301 -0.000186978 0.003204292 -0.006377385 0.001078288 -0.001373586 0.003446657 -0.000474555 0.005419517 -0.002161717 -0.000008989 0.031660708 0.011875013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.286811533247 -946.286826688580 -0.000015155334 -946.286826448592 0.000000239988 -946.286826893646 -0.000000445054 -946.286826902433 -0.000000008786 -946.286826915063 -0.000000012631 -946.286826915507 -0.000000000444 -946.286826915558 -0.000000000051 -946.286826915571 -0.000000000013 -946.286826916 9 9.420937186936e+02 -5.183215037778e+03 1.810210719707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 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 -18.799329 -18.777748 -18.769355 -18.765228 -14.046268 -14.014506 -13.984872 -13.980107 -9.989805 -9.981440 -9.971257 -9.967393 -9.967005 -9.963794 -9.957988 -9.943565 -9.926257 -9.907425 -9.900740 -0.970345 -0.957422 -0.939081 -0.931331 -0.912674 -0.882067 -0.841548 -0.776882 -0.745773 -0.711935 -0.691553 -0.668447 -0.629249 -0.589149 -0.573315 -0.561521 -0.543665 -0.521482 -0.514834 -0.494010 -0.481563 -0.468540 -0.458979 -0.447673 -0.445035 -0.430894 -0.426223 -0.413424 -0.391003 -0.387509 -0.379721 -0.374840 -0.373334 -0.366054 -0.357265 -0.338619 -0.334918 -0.324770 -0.308420 -0.299175 -0.297361 -0.280643 -0.255311 -0.239895 -0.231930 -0.230513 -0.225110 -0.224846 -0.211573 -0.191174 -0.176616 -0.044226 -0.023003 -0.007067 0.008637 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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 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 33 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 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|33 H 1S|2S 1.13243 0.85929 0.94861 0.91909 0.96087 1.31160 1.12734 0.18971 0.45106 0.36204 1.13236 0.85942 0.94629 0.92416 1.25627 1.01401 1.16389 0.45419 0.31591 0.37600 1.13231 0.85950 0.93903 0.92361 1.19218 1.00292 1.25351 0.41618 0.26766 0.48981 1.13232 0.85958 0.93807 0.91723 1.10864 1.16292 1.17098 0.35967 0.39461 0.45745 1.15918 0.83100 0.82860 0.69773 0.97895 1.01099 1.10529 0.08261 0.12985 0.33766 1.15973 0.83035 0.88363 0.74490 0.99188 1.03945 0.90671 0.03890 0.21871 0.24285 1.15971 0.83041 0.88253 0.72811 1.12602 0.90526 0.91031 0.30598 -0.01816 0.25468 1.15906 0.83135 0.81953 0.73452 0.98698 1.01048 1.15658 0.22357 0.24038 0.46506 1.17446 0.81398 0.75139 0.58558 0.82411 0.90804 0.80065 -0.00532 0.16465 0.06912 1.17444 0.81400 0.74373 0.59388 0.88215 0.72296 0.94653 0.05696 -0.00002 0.23919 1.17446 0.81402 0.74565 0.56715 0.92584 0.76353 0.85687 0.18501 0.06105 0.08429 1.17447 0.81399 0.74996 0.52976 0.74894 0.91934 0.87762 0.00587 0.10499 0.07013 1.17445 0.81415 0.74928 0.62762 0.79740 0.89653 0.88129 0.13212 0.15254 0.17797 1.17429 0.81406 0.76699 0.26925 0.84048 0.90478 0.84146 0.02131 0.09052 0.15687 1.17439 0.81415 0.76469 0.48270 0.97887 0.79295 0.81548 0.10984 0.06619 0.20927 1.17421 0.81402 0.74465 0.41972 0.90298 0.89139 0.86482 -0.06865 -0.03298 0.17090 1.17429 0.81415 0.73858 0.56975 0.88323 0.91363 0.84438 0.05128 0.18899 0.24068 1.17442 0.81406 0.77466 0.26770 0.90096 0.84295 0.79877 0.12846 0.00960 0.15503 1.17445 0.81425 0.78025 0.46869 0.85514 0.90021 0.80354 0.19936 0.17302 0.20458 0.50507 0.19451 0.51200 0.22254 0.51483 0.24351 0.51628 0.24700 0.51061 0.24359 0.51587 0.25097 0.50329 0.17384 0.48772 0.16749 0.46408 0.15209 0.51350 0.24411 0.48333 0.14326 0.51652 0.24432 0.49418 0.18601 0.48710 0.18298 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 O O O O N N N N 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 -0.262030 -0.442505 -0.476691 -0.501485 -0.161852 -0.057121 -0.084847 -0.627499 -0.086657 -0.173828 -0.177864 0.004927 -0.403344 0.119990 -0.208521 0.118957 -0.418949 0.133401 -0.373490 0.300426 0.265463 0.241656 0.236724 0.245801 0.233157 0.322869 0.344789 0.383830 0.242390 0.373408 0.239166 0.319809 0.329919 0.00000 -1.77747010e+00 1.85785419e+00 -7.19096405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5179 4.7222 -1.8278 6.7861 -86.9187 -99.9363 -111.2862 6.2944 -7.7310 6.8994 12.4617 -0.5559 -11.9058 6.2944 -7.7310 6.8994 -46.8831 42.5289 2.4085 -0.0374 91.9270 6.2552 -17.4415 -12.6931 -12.7344 -43.3619 -4952.8166 -1104.3609 -625.9837 28.5925 -345.4772 -84.5200 30.5553 -149.3996 71.3958 -758.4323 -992.0973 -250.6609 91.7336 -53.1657 -13.8036 0 -946.2868269 4.095E-9 4.375E-5 9.2649764,-0.4132881,-8.8516883,4.6797044,-5.7478317,5.1295531 C01 [X(C11H14N4O4)] -1.7774701 1.8578542 -0.7190964 @ -0.000076965 0.000060833 0.000051295 -0.000021484 0.000076719 0.000031543 0.000054086 -0.000027766 -0.000046986 0.000109346 -0.000015138 0.000072070 0.000099726 -0.000079470 -0.000048281 0.000013552 -0.000032444 0.000024686 -0.000002194 0.000041186 -0.000008426 -0.000016697 -0.000015865 0.000005985 0.000001938 -0.000015675 -0.000038736 0.000028819 -0.000161542 0.000000009 -0.000049199 0.000042844 -0.000036555 0.000095346 -0.000095853 0.000067140 -0.000144582 0.000072098 -0.000059489 -0.000036960 0.000066534 0.000013971 -0.000024434 0.000044573 0.000035823 -0.000032249 0.000032246 -0.000002487 -0.000011619 -0.000003763 -0.000006349 0.000071459 -0.000032404 0.000029083 -0.000024357 -0.000020299 -0.000023533 -0.000008682 -0.000003783 -0.000009111 -0.000009525 0.000034544 -0.000009109 0.000007722 -0.000029848 0.000006320 -0.000015269 0.000017033 -0.000010655 0.000022594 -0.000011234 -0.000008579 0.000009314 0.000005774 0.000006593 0.000001232 0.000001690 -0.000012894 0.000028447 -0.000017596 -0.000027814 -0.000058012 0.000073280 0.000005460 0.000002421 -0.000001735 -0.000007965 -0.000019240 -0.000026410 -0.000009731 0.000002137 0.000008012 0.000013722 0.000000400 0.000004499 0.000000795 0.000002930 0.000008961 0.000002207 252.14209999999986 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,18,14,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,14.2/rA:33OOOONN2N2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2s9;s3s10;s1s11;s4s12;s5s6;s5;s14;s15s16;s7s8s16;s6s7;s9;s10;s11;s12;s13;s13;s15;s2;s3;s17;s4;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000005604 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.14209999999986 0 1 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,18,14,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,14.2/rA:33OOOONN2N2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2s9;s3s10;s1s11;s4s12;s5s6;s5;s14;s15s16;s7s8s16;s6s7;s9;s10;s11;s12;s13;s13;s15;s2;s3;s17;s4;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-844.inp" -scrdir="/scratch/" chk=000005604-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005604 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 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| 0.000251 0.000059 0.123083 0.030033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.301378e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1484.6237528019 218 512 218 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 33 33 33 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 0 252.14209999999986 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,18,14,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,14.2/rA:33OOOONN2N2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2s9;s3s10;s1s11;s4s12;s5s6;s5;s14;s15s16;s7s8s16;s6s7;s9;s10;s11;s12;s13;s13;s15;s2;s3;s17;s4;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.158579 0.000000 3.259774 3.696740 0.000000 3.687305 5.130908 2.690508 0.000000 2.422963 3.624587 3.533042 5.215350 0.000000 3.856144 4.739755 5.921934 7.340833 2.460996 0.000000 5.942860 7.024811 7.583096 9.112593 4.116401 2.450744 0.000000 6.846753 8.142990 7.684613 9.325226 4.756239 4.226698 2.342543 0.000000 1.484009 2.396046 3.211872 4.602192 1.458761 3.005412 5.171910 6.141320 0.000000 2.424813 1.469112 2.447360 4.277790 2.530100 4.304049 6.393415 7.170441 1.549072 0.000000 2.441907 2.484509 1.465771 2.799285 3.377182 5.454459 7.468714 8.011091 2.470033 1.548424 0.000000 1.482509 3.129106 2.522299 2.428943 3.458716 5.242041 7.316419 8.024394 2.433861 2.434319 1.554508 0.000000 2.423007 4.631382 2.815210 1.487467 4.197769 6.108162 7.895765 8.287984 3.589842 3.739928 2.590852 1.537501 0.000000 3.413908 4.572477 4.921215 6.511789 1.400274 1.364196 2.728826 3.711564 2.518054 3.740892 4.740792 4.679329 5.375635 0.000000 3.219387 4.508419 3.150158 5.019669 1.410291 3.600960 4.623980 4.540201 2.578768 3.152319 3.594934 3.889739 4.228860 2.280070 0.000000 4.465322 5.756949 5.392842 7.077281 2.287447 2.494437 2.431615 2.469219 3.691333 4.733753 5.573752 5.609933 6.032667 1.430426 2.284020 0.000000 4.361781 5.711601 4.464596 6.247738 2.288972 3.643534 3.855086 3.258373 3.708024 4.442009 4.988243 5.200571 5.412024 2.317111 1.393529 1.446979 0.000000 5.666154 6.905019 6.822602 8.447475 3.603179 2.850705 1.373349 1.378338 4.908635 6.023800 6.955138 6.916763 7.336809 2.412744 3.708938 1.430700 2.684283 0.000000 5.137089 6.046737 7.141108 8.575597 3.613612 1.361896 1.369601 3.593155 4.349725 5.622292 6.777998 6.551837 7.313367 2.269012 4.508255 2.739805 4.145606 2.352653 0.000000 2.104023 2.393923 4.252608 5.523405 2.063902 2.507912 4.901700 6.263703 1.102899 2.197291 3.337808 3.187295 4.447891 2.560474 3.412569 3.941109 4.321748 4.934866 3.857192 0.000000 3.322964 2.143666 2.501581 4.854060 2.620890 4.483797 6.305809 6.853195 2.218921 1.105711 2.196867 3.364780 4.474924 3.762859 2.927193 4.527103 4.107743 5.812271 5.695185 2.844850 0.000000 3.329685 2.580209 2.116371 2.986212 4.412321 6.366219 8.463777 9.064252 3.383779 2.204220 1.107744 2.203660 3.180439 5.748282 4.653507 6.625865 6.042542 7.995785 7.708478 4.080453 2.771260 0.000000 2.109572 3.134920 3.403291 2.872232 4.302015 5.769414 7.994322 8.913057 3.058919 2.955199 2.187890 1.106200 2.195877 5.425057 4.912599 6.491769 6.213268 7.738984 7.093441 3.519982 3.994758 2.359493 0.000000 2.503907 5.012442 2.772885 2.141352 3.718133 5.714279 7.242054 7.410585 3.507919 3.882315 2.958871 2.163063 1.105936 4.825847 3.502048 5.270341 4.551249 6.561735 6.823392 4.453784 4.439938 3.783332 3.073567 0.000000 2.835048 5.280329 3.913738 2.142109 4.888862 6.498988 8.290897 8.806330 4.223239 4.572830 3.526349 2.185806 1.104863 5.919357 5.059200 6.627515 6.148127 7.837996 7.656839 4.916836 5.413412 4.006560 2.428115 1.807146 0.000000 3.278854 4.436621 2.221374 4.224703 2.166496 4.565012 5.714038 5.514027 2.854143 2.975473 3.008562 3.513610 3.701010 3.301382 1.090118 3.358698 2.263508 4.773034 5.559137 3.867440 2.720744 4.011962 4.585849 3.014313 4.663190 0.000000 4.004801 0.990261 3.856447 5.375582 4.396359 5.619509 7.830906 8.847509 3.275628 2.024501 2.758307 3.701068 5.136365 5.391512 5.107165 6.488705 6.327649 7.657834 6.897123 3.359548 2.375337 2.502097 3.646703 5.579403 5.844545 4.894669 0.000000 3.650786 4.424881 1.001871 1.894971 4.309574 6.689237 8.328684 8.351003 3.948444 3.291940 1.981318 2.644740 2.451576 5.685775 3.857207 6.110321 5.115763 7.536800 7.904955 4.992008 3.479800 2.376205 3.446825 2.519178 3.515333 2.876996 4.552731 0.000000 5.273357 6.630711 4.923863 6.678621 3.334987 4.671004 4.498704 3.300943 4.709932 5.298893 5.689054 5.971035 5.987719 3.378348 2.205209 2.286034 1.089207 3.180101 5.020871 5.386839 4.862443 6.713857 7.030648 5.039972 6.746712 2.732011 7.172506 5.478532 0.000000 4.443811 6.109315 3.522833 0.988033 5.971287 8.072329 9.731662 9.824896 5.460633 5.239488 3.778964 3.293893 2.051107 7.215915 5.671798 7.683049 6.802076 9.022471 9.258910 6.382797 5.789920 3.949892 3.674778 2.523134 2.348749 4.871680 6.359127 2.632737 7.135280 0.000000 5.781514 6.516675 8.014376 9.353128 4.529728 2.093377 2.093057 4.434835 5.045500 6.306012 7.510747 7.213430 8.051871 3.264037 5.537257 3.833452 5.237273 3.323036 1.093972 4.363365 6.453575 8.379294 7.627079 7.649420 8.309077 6.564147 7.370706 8.777599 6.112680 10.048386 0.000000 7.026328 8.376458 7.478685 9.140470 4.921140 4.873445 3.281378 1.015316 6.365405 7.277622 7.986848 8.078758 8.213067 4.110458 4.407982 2.712788 3.027282 2.097994 4.439608 6.650225 6.884489 9.040977 9.039358 7.269649 8.789561 5.262769 9.027478 8.094125 2.741631 9.588590 5.354521 0.000000 7.673160 8.932046 8.672013 10.282181 5.631352 4.750079 2.493951 1.017975 6.966493 8.041712 8.941519 8.910865 9.199743 4.474048 5.523931 3.368805 4.268168 2.061644 3.858486 6.979624 7.741456 9.989274 9.759787 8.335485 9.667150 6.516573 9.652657 9.346537 4.305166 10.777639 4.504000 1.764149 0.000000 C11H14N4O4 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 0 252.14209999999986 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,18,14,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,14.2/rA:33OOOONN2N2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2s9;s3s10;s1s11;s4s12;s5s6;s5;s14;s15s16;s7s8s16;s6s7;s9;s10;s11;s12;s13;s13;s15;s2;s3;s17;s4;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7999725 0.2083340 0.1895862 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= 10153 NPrTT= 52444 LenC2= 8991 LenP2D= 29485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.23D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -946.020106736781 -946.044687648588 -0.024580911807 -946.264386656301 -0.219699007712 -946.273978638930 -0.009591982630 -946.284540820662 -0.010562181732 -946.286732678945 -0.002191858282 -946.286878239463 -0.000145560518 -946.286894217049 -0.000015977586 -946.286784614998 0.000109602051 -946.286784630027 -0.000000015029 -946.286785156003 -0.000000525976 -946.286785258779 -0.000000102777 -946.286785304749 -0.000000045969 -946.286785306885 -0.000000002137 -946.286785306982 -0.000000000097 -946.286785306999 -0.000000000016 -946.286785307 16 9.420939817602e+02 -5.183215143669e+03 1.810210623800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185707. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.30D+02 1.53D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.69D+02 2.73D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 7.42D-01 7.78D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 3.63D-04 1.54D-03. 82 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 6.91D-08 2.55D-05. 11 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 5.95D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.09D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 491 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.954 2.277 154.021 -6.581 15.678 105.277 388.792 13.864 303.165 -21.563 56.382 178.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2431.400S 2017-04-14T02:48:45.000+02:00 -18.79932 -18.77774 -18.76933 -18.76524 -14.04627 -14.01450 -13.98487 -13.98011 -9.98979 -9.98144 -9.97125 -9.96739 -9.96701 -9.96379 -9.95799 -9.94357 -9.92627 -9.90742 -9.90075 -0.97034 -0.95742 -0.93908 -0.93134 -0.91267 -0.88207 -0.84155 -0.77688 -0.74577 -0.71194 -0.69155 -0.66845 -0.62925 -0.58915 -0.57332 -0.56152 -0.54366 -0.52148 -0.51483 -0.49401 -0.48156 -0.46853 -0.45898 -0.44767 -0.44504 -0.43090 -0.42623 -0.41342 -0.39100 -0.38751 -0.37972 -0.37484 -0.37334 -0.36606 -0.35727 -0.33862 -0.33492 -0.32477 -0.30842 -0.29918 -0.29736 -0.28064 -0.25531 -0.23989 -0.23193 -0.23052 -0.22511 -0.22485 -0.21157 -0.19118 -0.17662 -0.04423 -0.02301 -0.00707 0.00864 0.01999 0.05396 0.05610 0.06997 0.08464 0.10109 0.11062 0.11151 0.11500 0.11660 0.12158 0.12803 0.13515 0.13623 0.14132 0.14585 0.15770 0.15862 0.16768 0.17935 0.18522 0.19490 0.20146 0.20897 0.22326 0.22656 0.23848 0.24380 0.25115 0.26337 0.26542 0.27301 0.28683 0.29662 0.30123 0.30742 0.31168 0.31668 0.32384 0.33099 0.33397 0.34571 0.34976 0.35930 0.36197 0.37768 0.37851 0.38787 0.39323 0.39810 0.41081 0.41775 0.42282 0.42682 0.42974 0.44110 0.45377 0.47458 0.47751 0.48872 0.49012 0.51341 0.52012 0.52811 0.55443 0.58329 0.59434 0.60022 0.62132 0.62996 0.63497 0.63665 0.65202 0.66340 0.67108 0.71068 0.71348 0.72148 0.72991 0.75202 0.76452 0.78435 0.80781 0.81365 0.84016 0.84459 0.84863 0.86602 0.87571 0.89017 0.90435 0.91749 0.92865 0.94909 0.96265 0.97029 0.99489 1.00953 1.02133 1.03483 1.04561 1.05154 1.06577 1.07669 1.11529 1.11954 1.13464 1.13700 1.16250 1.18782 1.21142 1.23978 1.29995 1.30738 1.31737 1.35504 1.36037 1.43884 1.48372 1.49253 1.56090 1.63744 1.73439 1.78037 1.81690 22.34308 22.41915 22.49724 22.50429 22.50986 22.57584 22.59336 22.60364 22.63331 22.67960 22.76626 31.46099 31.50294 31.55354 31.57745 41.43722 41.51464 41.53143 41.56490 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 O O O O N N N N 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 -0.262209 -0.442541 -0.476693 -0.501470 -0.161734 -0.056949 -0.084799 -0.627516 -0.086223 -0.173972 -0.177807 0.005066 -0.403442 0.119665 -0.208608 0.119082 -0.419006 0.133386 -0.373556 0.300381 0.265457 0.241620 0.236702 0.245806 0.233166 0.322897 0.344784 0.383836 0.242407 0.373394 0.239152 0.319810 0.329914 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 O O O O N N N N C C C C C C C C C C C -0.262209 -0.097757 -0.092857 -0.128076 -0.161734 -0.056949 -0.084799 0.022207 0.214157 0.091485 0.063813 0.241768 0.075531 0.119665 0.114290 0.119082 -0.176599 0.133386 -0.134405 0.00000 1.74714673e+00 -1.95331939e+00 -5.10459686e-01 2.22954288e+02 2.27725365e+00 1.54021393e+02 -6.58137672e+00 1.56779368e+01 1.05276868e+02 -10.8119 -6.6103 -0.0002 0.0003 0.0004 5.7462 16.1935 37.8929 60.5119 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6276 37.8535 60.4737 86.9450 114.7138 132.2227 149.1403 189.0631 210.9730 219.0549 261.4392 267.8460 277.1803 294.7980 309.1368 319.4423 352.0200 382.1356 389.9543 427.5432 455.3486 508.7099 520.9202 539.9689 557.5142 567.4906 615.9014 624.2774 668.8038 680.5970 701.1869 722.1800 729.2402 751.3031 795.7047 803.5382 813.2412 857.7959 869.1694 903.6884 921.2352 923.0866 942.4142 954.7472 960.7592 989.0347 1007.8764 1017.6833 1040.2204 1053.9473 1074.7733 1097.6086 1158.3083 1173.5921 1180.8668 1188.4077 1197.5544 1224.8893 1250.3175 1261.8903 1272.2061 1278.9042 1297.4716 1306.6266 1320.7673 1339.4882 1340.9038 1351.9304 1363.7530 1382.1633 1408.9681 1414.9591 1427.3754 1442.2744 1475.9734 1496.5078 1540.8581 1578.0158 1620.6885 2995.0841 3001.7475 3019.0894 3031.9998 3071.4560 3073.2103 3163.0134 3192.3465 3216.5209 3373.7480 3550.0015 3570.2130 3600.0086 3708.3325 5.1923 5.6693 6.0241 4.4925 5.8230 3.7282 4.5936 5.8270 6.2566 5.0369 5.1248 3.4592 4.1413 1.5071 2.7482 1.3974 3.7789 3.3389 1.2913 4.4801 5.8204 6.7880 1.1380 4.1258 3.9763 3.9939 6.7613 4.7018 8.3529 7.1181 1.7216 1.8067 4.3278 1.4044 5.4403 5.8738 4.0783 7.7042 4.7243 1.2875 1.4498 2.9443 3.8878 2.6375 2.8936 3.5290 2.7777 4.3411 2.7634 1.6434 2.6003 1.9102 2.0059 1.2164 1.2261 1.5722 1.5632 1.2431 1.8916 1.6081 1.5159 1.5259 1.4889 1.3371 5.4915 1.7108 1.7330 2.1345 1.8283 1.7313 1.6173 1.5390 2.9511 3.3591 1.0769 4.7267 6.2865 2.9630 1.7791 1.0851 1.0561 1.0873 1.0873 1.0888 1.1071 1.0920 1.0927 1.1062 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