Gaussian 09 GINC-KIMIK2026 CBGUSER 000266203 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 448.0300999999997 0 1 AuxInfo=1/0/N:23,24,17,18,21,22,14,15,13,25,20,19,11,10,12,9,16,2,1,7,8,6,3,5,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,24.2,25.2/rA:39BrBrNN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s3;s5s7s10;s6s10;s11;s11;s4s5s8;s14;s15;s6;s1s17s18;s19;s19;s21;s22;s2s23s24;s3;s13;s14;s15;s17;s18;s21;s22;s7;s7;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30878.inp" -scrdir="/scratch/" chk=000266203.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266203 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 79 79 14 14 14 14 14 14 12 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 78.9183361 78.9183361 14.0030740 14.0030740 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 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 3 3 2 2 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 13 14 14 15 15 17 17 18 18 19 19 21 21 22 22 23 23 24 24 20 25 9 11 26 9 16 12 16 13 19 12 34 35 16 38 39 10 12 13 14 15 27 17 28 18 29 20 30 20 31 21 22 23 32 24 33 25 36 25 37 1.9104 1.9102 1.3816 1.4345 1.0472 1.3778 1.3792 1.3716 1.3867 1.3066 1.4256 1.3881 1.006 1.0132 1.3774 1.0086 1.0084 1.4459 1.4366 1.4469 1.4129 1.4054 1.1081 1.3938 1.09 1.3964 1.0933 1.3978 1.0915 1.3962 1.0915 1.4083 1.4101 1.3966 1.0882 1.394 1.0903 1.3963 1.0915 1.3988 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 9 11 9 12 13 12 12 34 16 16 38 3 3 4 9 9 12 3 3 14 5 5 7 6 6 10 11 11 17 11 11 18 4 4 5 14 14 20 15 15 20 6 6 21 1 1 17 19 19 23 19 19 24 21 21 25 22 22 25 2 2 23 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 26 26 16 16 19 34 35 35 38 39 39 4 10 10 12 13 13 14 15 15 7 10 10 10 27 27 17 28 28 18 29 29 5 8 8 20 30 30 20 31 31 21 22 22 17 18 18 23 32 32 24 33 33 25 36 36 25 37 37 23 24 24 127.1633 117.3448 115.3191 117.8267 116.3133 122.2685 120.4778 118.4967 116.2243 119.7981 119.8161 118.3887 117.2118 121.1843 121.6018 115.5603 124.7702 119.6473 116.2039 123.5115 120.2092 113.8022 123.4955 122.6569 122.5319 122.3091 115.1579 119.8438 120.5691 119.5856 119.652 120.6424 119.7045 125.1558 117.4685 117.3344 119.3234 119.8777 120.7986 119.6084 119.6387 120.7527 122.2134 117.3828 120.2465 119.2564 119.3821 121.3615 119.7932 120.3536 119.839 119.7607 119.783 120.4561 119.3083 119.899 120.7928 119.3602 119.9547 120.6851 119.2605 119.2102 121.5292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 26 26 9 9 26 26 16 16 9 9 16 16 12 12 19 19 13 13 34 34 35 35 38 38 39 39 3 3 4 4 9 9 13 13 9 9 12 12 3 3 15 15 3 3 14 14 11 11 28 28 11 11 29 29 14 14 30 30 15 15 31 31 6 6 22 22 6 6 21 21 19 19 32 32 19 19 33 33 21 21 36 36 22 22 37 37 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 9 11 11 11 11 9 9 16 16 12 12 16 16 13 13 19 19 12 12 12 12 16 16 16 16 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 4 10 14 15 14 15 3 10 5 8 7 10 4 8 10 27 21 22 5 10 5 10 4 5 4 5 12 13 12 13 5 7 5 7 6 27 6 27 17 28 17 28 18 29 18 29 20 30 20 30 20 31 20 31 1 18 1 18 1 17 1 17 23 32 23 32 24 33 24 33 25 36 25 36 25 37 25 37 2 24 2 24 2 23 2 23 -0.8433 178.6352 -175.816 3.6625 -149.9512 33.2089 25.1089 -151.7311 -179.1754 1.3484 0.7286 178.3231 -177.152 0.455 -1.6188 -179.2162 -178.2039 2.1994 53.004 -131.5493 -162.7669 19.6034 -8.2229 174.1474 9.352 -172.8618 173.0231 -9.1907 178.2277 -3.4978 -2.3169 175.9576 1.3917 178.791 -176.9774 0.4219 3.5731 -176.8034 -178.2181 1.4054 -177.2898 3.1709 -0.3385 -179.8778 177.2453 -3.1306 0.5263 -179.8496 -0.0033 -179.8184 179.5405 -0.2746 -0.3713 179.8248 -179.9989 0.1972 -179.8966 0.1587 -0.0832 179.9721 -179.9149 0.0297 -0.1133 179.8314 175.3499 -3.2764 0.0305 -178.5958 -175.8419 3.9639 -0.3013 179.5046 0.3631 -179.5964 178.9965 -0.963 0.1728 -179.9029 -179.6317 0.2926 179.5898 -0.4991 -0.451 179.4601 -179.8598 0.2291 0.2165 -179.6946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 234 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 39 39 39 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= 15576 NPrTT= 79143 LenC2= 13192 LenP2D= 40734. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 280 RedAO= T EigKep= 7.00D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00413 0.00769 0.01390 0.01537 0.01570 0.01688 0.01735 0.01737 0.01806 0.01843 0.01858 0.01881 0.01896 0.01923 0.01964 0.01968 0.01993 0.01999 0.02044 0.02058 0.02060 0.02075 0.02106 0.02111 0.02125 0.02128 0.02130 0.02134 0.02136 0.02138 0.02140 0.02148 0.02219 0.03042 0.05030 0.08449 0.14620 0.15557 0.15884 0.15971 0.15998 0.15999 0.16000 0.16000 0.16001 0.16006 0.16008 0.16016 0.16058 0.16690 0.17671 0.17765 0.21836 0.21976 0.22385 0.22932 0.22976 0.23534 0.23683 0.24165 0.24490 0.24798 0.24947 0.24989 0.24999 0.25005 0.25063 0.25240 0.27645 0.28949 0.31968 0.32990 0.34277 0.34554 0.34619 0.34636 0.34641 0.34780 0.34798 0.34999 0.35755 0.38970 0.39135 0.40231 0.40920 0.41191 0.41529 0.41611 0.43127 0.44021 0.44548 0.45210 0.45303 0.45432 0.45846 0.46084 0.46144 0.46223 0.46276 0.46435 0.46524 0.46812 0.47391 0.47591 0.48884 0.49286 0.50380 0.56210 0.56945 0.66674 0.86608 RFO step: Lambda=-2.10141966D-07. 1 2 3 0.00180053 0.00000161 0.00000000 0.00000078 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.71758 3.71119 2.59594 2.67065 2.01430 2.58390 2.58637 2.57754 2.59077 2.51903 2.67665 2.60425 1.91730 1.92448 2.59384 1.92050 1.92086 2.76491 2.73174 2.71666 2.69363 2.68830 2.09270 2.66028 2.07189 2.66697 2.06017 2.66590 2.06672 2.66195 2.06758 2.69447 2.68843 2.66568 2.07085 2.66267 2.06899 2.66520 2.06730 2.66783 2.06685 2.28459 1.94002 2.05851 2.03224 2.03035 2.12577 2.15095 2.03815 2.08906 2.08322 2.07805 2.12192 2.11033 2.04289 2.12995 2.00994 2.14544 2.12770 2.02876 2.17959 2.07483 1.99771 2.14131 2.14417 2.15162 2.07753 2.05401 2.11295 2.08816 2.08206 2.09676 2.07165 2.11477 2.22083 2.03595 2.02636 2.07705 2.09962 2.10651 2.09234 2.09024 2.10061 2.15578 2.05738 2.06910 2.08367 2.08708 2.11244 2.10813 2.09763 2.07649 2.11275 2.07232 2.09793 2.08157 2.09953 2.10194 2.07900 2.10040 2.10378 2.08332 2.08433 2.11542 -0.01560 3.12075 3.13820 -0.00863 -3.10351 0.04089 0.02519 -3.11360 3.14088 0.00480 0.03844 -3.11413 3.12356 -0.02028 -0.03099 3.12153 -3.04487 0.10520 0.57378 -2.61461 -3.02627 0.11758 0.00717 -3.13217 0.00485 3.13671 -3.13343 -0.00157 3.09888 -0.05850 -0.04802 3.07778 0.05627 -3.08776 -3.06972 0.06944 0.08913 -3.06083 -3.06930 0.06393 -3.13737 0.01094 0.00159 -3.13328 3.13724 -0.00665 -0.00148 3.13782 -0.00026 -3.13959 3.13464 -0.00469 0.00005 -3.14141 -3.13919 0.00253 -3.14150 -0.00122 -0.00218 3.13810 -3.14158 0.00133 -0.00012 -3.14039 3.11945 0.02508 0.02495 -3.06941 -3.12725 0.03499 -0.03008 3.13216 -0.00399 -3.12745 3.09094 -0.03252 0.01404 -3.12875 3.13469 -0.00809 -3.13871 -0.01275 -0.01528 3.11068 3.13375 0.00780 -0.00665 -3.13260 0.00005 0.00006 -0.00006 0.00010 0.00000 -0.00008 0.00000 -0.00001 -0.00006 0.00012 0.00008 0.00002 0.00000 -0.00002 -0.00006 -0.00001 0.00000 -0.00002 0.00004 0.00006 0.00001 0.00000 -0.00003 0.00005 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00003 0.00002 -0.00001 0.00007 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00006 -0.00006 0.00000 0.00000 -0.00001 0.00009 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00004 0.00001 0.00004 -0.00003 0.00004 -0.00001 -0.00006 0.00001 0.00005 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 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0.00002 -0.00023 0.00021 0.00003 -0.00005 0.00001 0.00000 0.00002 -0.00002 -0.00007 0.00000 0.00006 -0.00004 -0.00004 0.00007 -0.00001 0.00002 -0.00001 -0.00015 0.00008 0.00006 0.00002 -0.00005 0.00003 0.00000 -0.00023 0.00021 -0.00008 0.00012 -0.00004 -0.00009 0.00004 0.00005 0.00003 0.00002 -0.00005 0.00003 -0.00011 0.00008 0.00039 0.00016 0.00016 -0.00007 0.00066 0.00095 0.00090 0.00119 -0.00041 -0.00016 -0.00046 -0.00074 0.00000 0.00042 0.00034 0.00062 0.00026 -0.00001 0.00117 0.00113 -0.00081 -0.00123 -0.00005 -0.00046 0.00041 0.00016 0.00036 0.00012 0.00104 0.00184 0.00081 0.00161 -0.00094 -0.00049 -0.00173 -0.00128 -0.00185 -0.00158 -0.00100 -0.00073 0.00010 0.00030 -0.00017 0.00003 -0.00015 -0.00010 0.00014 0.00019 0.00010 0.00017 -0.00009 -0.00003 -0.00006 0.00012 -0.00011 0.00007 -0.00016 -0.00001 -0.00023 -0.00008 0.00014 -0.00001 -0.00004 -0.00019 0.00014 0.00053 0.00019 0.00058 -0.00011 -0.00012 -0.00016 -0.00017 -0.00005 -0.00003 -0.00044 -0.00043 -0.00001 0.00006 0.00000 0.00007 -0.00008 -0.00013 -0.00009 -0.00014 0.00011 0.00016 0.00004 0.00009 3.71779 3.71147 2.59587 2.67080 2.01430 2.58372 2.58638 2.57757 2.59068 2.51921 2.67680 2.60429 1.91728 1.92445 2.59378 1.92046 1.92084 2.76492 2.73179 2.71668 2.69361 2.68829 2.09263 2.66035 2.07189 2.66701 2.06017 2.66584 2.06668 2.66197 2.06754 2.69459 2.68830 2.66571 2.07081 2.66277 2.06897 2.66519 2.06726 2.66775 2.06682 2.28471 1.93998 2.05845 2.03229 2.03039 2.12587 2.15101 2.03809 2.08912 2.08312 2.07794 2.12212 2.11031 2.04281 2.13005 2.00983 2.14555 2.12770 2.02870 2.17967 2.07482 1.99754 2.14135 2.14429 2.15164 2.07729 2.05422 2.11298 2.08811 2.08208 2.09676 2.07167 2.11475 2.22076 2.03595 2.02642 2.07701 2.09958 2.10658 2.09233 2.09025 2.10060 2.15564 2.05746 2.06916 2.08369 2.08703 2.11247 2.10813 2.09740 2.07670 2.11267 2.07245 2.09789 2.08148 2.09957 2.10199 2.07903 2.10042 2.10373 2.08335 2.08422 2.11550 -0.01521 3.12091 3.13837 -0.00870 -3.10285 0.04183 0.02609 -3.11241 3.14047 0.00463 0.03798 -3.11487 3.12356 -0.01987 -0.03065 3.12215 -3.04461 0.10519 0.57496 -2.61349 -3.02708 0.11635 0.00713 -3.13263 0.00526 3.13687 -3.13306 -0.00145 3.09992 -0.05666 -0.04721 3.07939 0.05532 -3.08825 -3.07145 0.06816 0.08728 -3.06242 -3.07029 0.06320 -3.13727 0.01124 0.00143 -3.13325 3.13709 -0.00675 -0.00134 3.13801 -0.00015 -3.13942 3.13455 -0.00472 -0.00001 -3.14129 -3.13930 0.00261 3.14153 -0.00124 -0.00240 3.13802 -3.14144 0.00132 -0.00016 -3.14058 3.11959 0.02561 0.02514 -3.06883 -3.12735 0.03487 -0.03023 3.13199 -0.00404 -3.12748 3.09049 -0.03295 0.01403 -3.12869 3.13469 -0.00802 -3.13879 -0.01288 -0.01537 3.11054 3.13386 0.00796 -0.00661 -3.13251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000025 0.009044 0.001800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.131393e-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 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 13 14 14 15 15 17 17 18 18 19 19 21 21 22 22 23 23 24 24 20 25 9 11 26 9 16 12 16 13 19 12 34 35 16 38 39 10 12 13 14 15 27 17 28 18 29 20 30 20 31 21 22 23 32 24 33 25 36 25 37 1.9673 1.9639 1.3737 1.4132 1.0659 1.3673 1.3686 1.364 1.371 1.333 1.4164 1.3781 1.0146 1.0184 1.3726 1.0163 1.0165 1.4631 1.4456 1.4376 1.4254 1.4226 1.1074 1.4078 1.0964 1.4113 1.0902 1.4107 1.0937 1.4086 1.0941 1.4259 1.4227 1.4106 1.0958 1.409 1.0949 1.4104 1.094 1.4118 1.0937 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 9 11 9 12 13 12 12 34 16 16 38 3 3 4 9 9 12 3 3 14 5 5 7 6 6 10 11 11 17 11 11 18 4 4 5 14 14 20 15 15 20 6 6 21 1 1 17 19 19 23 19 19 24 21 21 25 22 22 25 2 2 23 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 26 26 16 16 19 34 35 35 38 39 39 4 10 10 12 13 13 14 15 15 7 10 10 10 27 27 17 28 28 18 29 29 5 8 8 20 30 30 20 31 31 21 22 22 17 18 18 23 32 32 24 33 33 25 36 36 25 37 37 23 24 24 130.8976 111.1551 117.9439 116.439 116.3305 121.7978 123.2401 116.7772 119.6945 119.3596 119.0632 121.5769 120.9131 117.0492 122.037 115.1611 122.9245 121.908 116.2391 124.8814 118.8793 114.4601 122.6881 122.8516 123.2787 119.0335 117.6861 121.0629 119.6425 119.2935 120.1355 118.6967 121.1677 127.2441 116.6513 116.1018 119.0062 120.2995 120.6942 119.8823 119.7617 120.356 123.5173 117.8792 118.5508 119.3854 119.5807 121.0338 120.7868 120.1851 118.9739 121.0516 118.7354 120.2023 119.2654 120.294 120.4324 119.1181 120.3439 120.538 119.3657 119.4235 121.2048 -DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 26 26 9 9 26 26 16 16 9 9 16 16 12 12 19 19 13 13 34 34 35 35 38 38 39 39 3 3 4 4 9 9 13 13 9 9 12 12 3 3 15 15 3 3 14 14 11 11 28 28 11 11 29 29 14 14 30 30 15 15 31 31 6 6 22 22 6 6 21 21 19 19 32 32 19 19 33 33 21 21 36 36 22 22 37 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 9 9 11 11 11 11 9 9 16 16 12 12 16 16 13 13 19 19 12 12 12 12 16 16 16 16 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 4 10 14 15 14 15 3 10 5 8 7 10 4 8 10 27 21 22 5 10 5 10 4 5 4 5 12 13 12 13 5 7 5 7 6 27 6 27 17 28 17 28 18 29 18 29 20 30 20 30 20 31 20 31 1 18 1 18 1 17 1 17 23 32 23 32 24 33 24 33 25 36 25 36 25 37 25 37 2 24 2 24 2 23 2 -0.8937 178.8057 179.8058 -0.4947 -177.8181 2.3426 1.4434 -178.3959 179.9592 0.275 2.2026 -178.4266 178.9667 -1.1621 -1.7756 178.8506 -174.4583 6.0272 32.8754 -149.8062 -173.3923 6.7367 0.411 -179.4599 0.278 179.7203 -179.532 -0.0898 177.5527 -3.3518 -2.7515 176.344 3.2239 -176.9157 -175.8818 3.9787 5.1067 -175.3727 -175.8577 3.6629 -179.7581 0.6269 0.0913 -179.5236 179.7504 -0.3809 -0.085 179.7837 -0.0147 -179.8851 179.6016 -0.2688 0.003 -179.9897 -179.8624 0.145 180.0055 -0.0701 -0.1247 179.7998 -179.9995 0.0762 -0.0069 -179.9312 178.7311 1.4371 1.4297 -175.8644 -179.178 2.0045 -1.7232 179.4594 -0.2287 -179.1897 177.0977 -1.8633 0.8044 -179.2639 179.6046 -0.4637 -179.8348 -0.7306 -0.8753 178.229 179.5505 0.4468 -0.3811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448.0300999999997 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2.928127 5.873120 7.972180 8.573276 3.735387 7.501415 10.119065 6.613820 6.137970 6.533968 7.329954 4.823482 5.947467 7.954263 8.777371 6.946582 8.726529 2.465202 8.280528 2.831515 1.409022 2.458725 0.000000 10.903988 1.963879 6.633058 8.563666 8.867829 4.244971 7.533450 10.591647 7.200540 6.514234 7.435581 7.563577 5.108292 6.968771 8.852363 9.231173 8.028124 9.708738 2.829907 9.338407 2.433949 2.431938 1.410362 1.411755 0.000000 6.716140 7.499688 1.065922 3.279101 4.657089 1.675801 4.856101 5.570526 2.019941 2.443398 2.131969 3.876638 2.308368 2.565311 3.446478 4.344938 3.971962 4.587613 2.887394 4.785036 4.056070 3.436010 5.276886 4.815282 5.573348 0.000000 10.085830 6.790612 3.973808 4.657305 4.086420 2.106214 2.606159 6.142251 3.524042 2.184586 5.362510 2.728262 1.107408 5.943257 6.430123 4.797069 7.350533 7.749284 2.629844 8.137363 2.717836 3.934110 4.023908 4.929558 4.949315 3.388993 0.000000 5.096244 7.604477 2.611552 4.906214 6.775504 3.437644 7.151054 7.218225 3.976538 4.722883 2.186266 6.137660 4.481963 1.096397 3.446923 6.192088 2.166621 3.916060 3.987780 3.421080 5.225422 3.768635 6.079098 4.880995 5.924333 2.295227 5.480700 0.000000 5.115479 11.267587 2.761762 2.223873 4.646607 5.368804 6.359413 3.703303 2.863469 4.315064 2.168337 4.983335 5.334554 3.435121 1.090196 3.392457 3.929196 2.184693 6.682885 3.436383 7.727924 7.181054 9.013542 8.547783 9.364228 3.812963 6.365526 4.340828 0.000000 3.034592 9.394237 4.585253 6.446288 8.677298 5.931520 9.427990 8.557173 5.908025 6.951770 3.457091 8.286590 6.921464 2.175179 3.932777 7.813716 1.093661 3.446126 6.414610 2.182064 7.606177 5.969939 8.309457 6.839916 7.962531 4.645915 7.951489 2.496013 5.022845 0.000000 3.031288 12.558875 4.679581 4.742066 7.150895 7.236780 8.857244 5.906795 5.233188 6.693789 3.445928 7.484894 7.515392 3.913798 2.172983 5.857595 3.444581 1.094117 8.374139 2.176961 9.515322 8.556330 10.660372 9.811565 10.783594 5.563960 8.600326 5.010167 2.518697 4.349097 0.000000 10.612129 5.090737 5.091548 6.307136 6.060096 2.768973 4.620765 7.962090 5.082599 4.052814 6.273619 4.778433 2.784962 6.448267 7.508913 6.639659 7.768336 8.669154 2.192073 8.773913 1.095846 3.446549 2.165261 3.926320 3.422079 4.262523 2.308323 5.729660 7.672192 8.134942 9.617316 0.000000 8.007162 5.104326 4.112055 6.308190 7.289809 2.627912 6.699871 8.539989 5.015589 4.877925 4.643683 6.206290 3.869889 4.092999 6.030166 7.260200 5.146644 6.788469 2.172639 6.408913 3.437224 1.094863 3.923050 2.176277 3.428689 3.135185 4.405683 3.109061 6.652548 5.196042 7.858439 4.348465 0.000000 11.308570 8.498487 5.116640 4.850909 3.255737 3.965281 1.014591 5.575704 4.170639 2.745527 6.516978 2.112214 2.695816 7.390157 7.296286 4.416969 8.774919 8.696038 4.627065 9.342239 4.579931 5.870260 5.760833 6.833254 6.770983 4.868048 2.014131 7.127195 6.938538 9.511327 9.386405 3.956907 6.254569 0.000000 11.709783 10.229426 5.734935 4.685382 2.424588 5.299828 1.018393 4.631260 4.504110 3.373371 7.032376 2.049608 3.969908 8.136026 7.502861 3.790676 9.448135 8.908469 6.185829 9.777379 6.211744 7.435519 7.441245 8.491246 8.478660 5.797570 3.590477 8.089032 6.905664 10.309209 9.423872 5.504577 7.705923 1.757901 0.000000 12.059417 3.026728 7.161022 8.687599 8.519335 4.676601 6.908362 10.438279 7.399235 6.446228 8.174520 7.206314 5.072325 7.995305 9.518107 9.102928 9.177436 10.531450 3.457579 10.372452 2.177954 3.921978 1.093969 3.448561 2.179198 6.191030 4.566685 7.067535 9.847608 9.277764 11.552012 2.493530 5.016801 6.095737 7.739147 0.000000 9.842817 3.031321 6.512383 8.703282 9.452766 4.607964 8.462419 10.902520 7.368002 7.011583 7.009561 8.242045 5.756679 6.255287 8.408797 9.582098 7.095960 9.051523 3.455735 8.467385 3.925236 2.176847 3.448983 1.093727 2.181378 5.487115 5.928493 5.176422 9.086278 6.843083 10.140181 5.019916 2.512350 7.807040 9.454044 4.350893 0.000000 8.095988 12.997826 4.804844 2.507612 3.256110 6.815846 5.550639 1.016287 3.866162 4.711967 5.015938 4.385700 6.130468 6.425135 4.280515 2.069960 7.107303 5.244472 8.218908 6.590543 8.957810 9.092645 10.361750 10.478320 11.038541 5.765725 6.828315 7.139339 3.198120 8.198465 5.145570 8.560115 8.787804 6.457946 5.617226 11.011936 11.205492 0.000000 9.763932 13.139013 5.616701 3.257476 2.493224 7.079058 4.682796 1.016474 4.386511 4.699009 6.196288 3.849161 6.111739 7.618124 5.747689 2.067067 8.493179 6.862596 8.427129 8.150703 8.966539 9.464298 10.371817 10.805467 11.200278 6.406335 6.548893 8.162944 4.716011 9.565452 6.868822 8.420536 9.310692 5.679199 4.457595 10.906397 11.625631 1.774242 0.000000 0.1369761 0.0582203 0.0411215 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= 269 269 269 269 269 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15576 NPrTT= 79143 LenC2= 13226 LenP2D= 40897. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 280 RedAO= T EigKep= 6.44D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 271 271 272 273 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1009.85692401099 -1009.92794482969 -0.071020818697 -1010.16587971762 -0.237934887931 -1010.17797310485 -0.012093387233 -1010.20949342176 -0.031520316910 -1010.21216553535 -0.002672113591 -1010.21261341825 -0.000447882899 -1010.21264221131 -0.000028793057 -1010.21264897618 -0.000006764868 -1010.21264944450 -0.000000468325 -1010.21264952272 -0.000000078221 -1010.21264952990 -0.000000007171 -1010.21264953109 -0.000000001196 -1010.21264953110 -0.000000000007 -1010.21264953115 -0.000000000050 -1010.21264953 15 9.880867910172e+02 -6.103079076755e+03 2.223332628224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188538. IVT= 257188 IEndB= 257188 NGot= 939524096 MDV= 165429439 LenX= 165429439 LenY= 165350598 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.01503967e-01 -1.94391730e+00 -2.42674736e-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 36 37 38 39 35 35 7 7 7 7 7 7 6 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 -0.014344450 0.015079651 0.000705291 0.018578060 0.008337382 -0.001130049 -0.000271876 0.008198650 -0.001487433 -0.000338271 -0.008461580 0.000532998 -0.008209126 0.005380951 -0.000185365 0.007539779 0.017614302 0.004721520 -0.003224238 0.005082530 0.004711708 0.007334590 0.003101254 -0.003374504 -0.011546950 -0.001646810 0.001047303 0.006680513 -0.000267735 -0.001418373 0.017642237 -0.012409063 -0.002126106 -0.010484168 -0.013201402 -0.004320273 -0.013074248 -0.012126331 -0.001666641 0.003478080 -0.003594367 0.000728994 -0.003859769 -0.010186767 0.005522257 0.017993568 0.006108620 0.003426242 0.002554474 0.010878729 -0.003810940 -0.007940934 -0.002277055 0.003647722 -0.019470720 -0.005032841 0.001716069 0.001505186 -0.001019329 -0.000698700 -0.002330185 -0.004402508 -0.001794174 -0.004107395 0.001725575 0.001633195 0.006420788 -0.004020284 -0.008256646 0.003001505 0.006690387 0.009165816 -0.001089368 -0.000768635 -0.000135910 -0.001101704 -0.014515445 -0.000784870 0.004561198 0.004952867 -0.000388036 0.003476882 -0.000421853 -0.001553784 0.002382973 0.002057603 -0.002338958 -0.000444123 0.001705440 -0.000419011 -0.001508020 0.000539375 0.000881018 -0.002401696 -0.002475011 -0.003388014 -0.002374194 0.000135861 0.001063996 0.009950296 0.002279719 0.000504802 -0.006944823 -0.003487366 -0.001948985 0.001705070 0.000273506 -0.001100994 0.001291130 0.000874780 0.000845132 -0.003896960 0.008133498 0.001080838 0.002866889 -0.008836300 0.000392863 0.019470720 0.006571427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1010.22810665716 -1010.22813114968 -0.000024492521 -1010.22813099892 0.000000150766 -1010.22813123674 -0.000000237819 -1010.22813125749 -0.000000020754 -1010.22813126540 -0.000000007911 -1010.22813126575 -0.000000000346 -1010.22813126576 -0.000000000016 -1010.22813126575 0.000000000010 -1010.22813127 9 9.876604821319e+02 -6.106869913397e+03 2.225338652776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188538. IVT= 257188 IEndB= 257188 NGot= 939524096 MDV= 165429439 LenX= 165429439 LenY= 165350598 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.01491 -0.26835 -0.18760 -0.11332 0.20080 -0.53928 -0.18152 0.04443 0.15486 -0.06208 -0.50348 0.40724 0.12662 -0.08652 0.47486 -0.15098 0.45585 0.32234 -0.12178 -0.12930 0.02151 -0.03483 0.18683 0.12426 0.04407 0.08986 0.07129 -0.04877 -0.01003 0.04244 0.05764 0.20124 -0.12971 -0.01116 0.09716 0.27243 0.24305 0.07405 0.15367 0.10527 -0.15636 0.01312 0.03622 0.08367 -0.00703 0.20647 0.05505 -0.16454 -0.11978 0.05724 0.05259 0.02498 0.01466 -0.04980 -0.09783 0.02214 -0.07024 -0.04327 -0.05687 -0.08314 0.07247 -0.17088 -0.06669 0.00312 -0.03099 -0.14136 0.19184 -0.02660 -0.02664 0.04842 -0.05678 0.04156 -0.04133 0.00863 -0.09696 0.00618 -0.11738 0.25953 -0.05497 -0.00561 -0.03258 0.00941 0.03514 0.18389 -0.28145 -0.00155 0.07385 -0.12949 0.02284 -0.14692 -0.02394 0.07975 -0.08895 0.14225 -0.05371 -2.07511 -0.59780 0.76013 0.13627 0.19006 -0.39943 0.52242 0.10176 1.28514 -0.75158 0.53494 -0.18947 -0.52092 -0.31925 0.22462 -0.06686 -0.30189 0.31823 -0.43410 0.15453 -0.00877 -0.03370 -0.05884 -0.05991 -0.41712 0.08406 0.03420 -0.20045 0.08822 -0.52719 0.23631 -0.15112 -0.21480 0.48857 0.15396 -0.12577 -0.14080 0.61190 0.25129 -0.13376 0.11273 -0.19253 -0.32404 0.14872 -0.03958 -0.02084 -0.02019 -0.00109 -0.02201 0.03952 0.00095 0.00132 0.00026 0.00694 -0.00396 -0.00188 -0.00222 -0.01841 -0.00289 0.00761 0.02252 -0.00081 -0.01386 -0.01623 -0.00691 -0.01374 0.00398 0.00920 -0.02155 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.21356 0.78303 1.20964 1.09622 1.35463 0.41038 0.31626 0.56063 0.02267 0.01679 0.02271 1.21404 0.78399 1.01068 1.28854 1.36017 0.24584 0.48195 0.54744 0.01078 0.02306 0.02491 1.15911 0.83104 0.82040 0.78301 1.04813 0.96373 1.11430 0.22035 0.06395 0.44554 1.15960 0.83045 0.87117 0.73839 1.05588 0.96868 0.95206 0.19001 0.04533 0.33620 1.15962 0.83047 0.87445 0.72556 0.90299 1.11168 0.95505 -0.06710 0.31259 0.33335 1.15956 0.83054 0.85529 0.78903 1.02865 1.01369 0.93210 0.23225 0.07242 0.34705 1.15905 0.83133 0.81868 0.74666 0.97857 0.97845 1.19842 0.17346 0.22724 0.52956 1.15907 0.83133 0.82461 0.72554 0.96487 0.99848 1.18979 0.18068 0.18053 0.52523 1.17439 0.81394 0.77083 0.30727 0.90335 0.86617 0.77964 0.03036 0.00814 0.18078 1.17412 0.81406 0.73172 0.45568 0.89018 0.88266 0.90023 -0.09776 -0.08606 0.27026 1.17438 0.81411 0.76440 0.32818 0.90305 0.86884 0.80280 -0.15728 -0.10638 0.19870 1.17445 0.81400 0.77693 0.28592 0.86363 0.91093 0.75833 -0.06963 0.11000 0.18900 1.17441 0.81394 0.76247 0.52206 0.94391 0.88473 0.75164 0.10033 0.09109 0.21222 1.17435 0.81406 0.74955 0.56042 0.93482 0.90282 0.78529 0.19767 0.06135 0.25594 1.17436 0.81404 0.75487 0.53862 0.89539 0.96494 0.76315 0.03008 0.14252 0.23760 1.17444 0.81428 0.78606 0.22389 0.86853 0.88679 0.77415 0.05251 0.24386 0.18504 1.17439 0.81409 0.75558 0.51426 0.89841 0.94678 0.77066 -0.06944 0.12319 0.22529 1.17439 0.81406 0.75451 0.53361 0.95126 0.89680 0.76614 0.15762 -0.10912 0.23045 1.17440 0.81409 0.76676 0.35016 0.83175 0.88352 0.86061 0.01180 -0.04412 0.03866 1.17452 0.81403 0.74699 0.66721 0.87097 0.82146 0.83350 0.02510 0.01055 0.27308 1.17436 0.81408 0.75255 0.53183 0.89005 0.87298 0.85594 0.04189 0.23125 0.18664 1.17439 0.81404 0.75446 0.55055 0.90884 0.85887 0.84339 0.12909 0.13314 0.21669 1.17439 0.81407 0.75524 0.52863 0.91092 0.85419 0.84758 0.07417 0.04079 0.17016 1.17440 0.81410 0.75647 0.51727 0.88856 0.88813 0.83678 -0.04476 0.18389 0.14262 1.17452 0.81403 0.74748 0.67182 0.77388 0.87091 0.87912 0.02343 0.11146 0.16858 0.45107 0.14372 0.51821 0.29211 0.51455 0.24564 0.50526 0.18336 0.51261 0.24017 0.51284 0.24469 0.51458 0.24096 0.51247 0.23620 0.49460 0.18385 0.48592 0.17684 0.51230 0.23851 0.51216 0.23591 0.48879 0.18145 0.48836 0.17849 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br Br N N N N N N C 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 -0.006530 0.008596 -0.449577 -0.147761 -0.138654 -0.260582 -0.641432 -0.580130 0.165133 0.064904 0.409207 0.186436 -0.256798 -0.436281 -0.315579 -0.009533 -0.153194 -0.169728 0.312365 -0.237408 -0.351576 -0.383447 -0.170133 -0.157455 -0.235235 0.405215 0.189679 0.239804 0.311381 0.247221 0.242474 0.244461 0.251336 0.321544 0.337244 0.249190 0.251933 0.329764 0.333146 0.00000 2.51520002e-01 -2.44420636e+00 -8.50484033e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6393 -6.2126 -0.2162 6.2491 -168.0483 -149.2817 -169.2324 7.8084 0.7997 4.6561 -5.8609 12.9058 -7.0449 7.8084 0.7997 4.6561 -229.5103 -349.1280 -2.3240 20.5933 -237.6117 -16.6639 -0.1658 -70.0227 5.1882 21.2249 -14343.7715 -6982.6745 -409.4464 418.0578 471.4350 345.3442 -166.0139 520.7244 -209.7288 -3528.4375 -2466.6682 -1407.0408 14.2423 250.6413 41.4755 0 -1010.2281313 4.425E-9 3.18E-5 -4.3574019,9.5951475,-5.2377456,5.805332,0.5945419,3.4616695 C01 [X(C17H14Br2N6)] 0.25152 -2.4442064 -0.0850484 @ -0.000032806 0.000035496 0.000005578 0.000049476 0.000027701 -0.000001438 0.000025102 -0.000101420 -0.000014831 0.000064800 0.000032412 0.000011885 -0.000027597 0.000001185 0.000015071 0.000013020 0.000054781 0.000007590 -0.000027556 -0.000063150 0.000031412 0.000021243 0.000024526 0.000013416 -0.000042578 -0.000031375 0.000042780 -0.000030307 0.000046949 -0.000025325 -0.000059333 0.000040261 -0.000025393 -0.000019726 0.000041298 -0.000047895 -0.000015696 -0.000114981 0.000055360 0.000031279 -0.000024754 0.000012054 0.000005154 -0.000018019 0.000012278 0.000002738 -0.000052994 -0.000052522 -0.000040725 0.000033325 0.000007353 -0.000023067 0.000001365 -0.000006109 0.000030814 0.000078022 0.000021593 0.000034628 0.000007068 -0.000005858 0.000055983 -0.000040178 -0.000040896 -0.000090750 -0.000044504 -0.000001968 0.000009528 -0.000008917 -0.000013326 0.000064142 0.000016603 -0.000015517 -0.000040794 0.000003332 0.000021281 0.000005895 -0.000025154 -0.000008678 -0.000008127 0.000039643 0.000013414 0.000000005 -0.000004721 -0.000005400 0.000008467 0.000006053 0.000006538 0.000001310 -0.000009672 -0.000006266 0.000008432 0.000003667 0.000003923 -0.000022303 0.000023585 0.000002601 0.000009544 0.000001843 -0.000004785 0.000001579 0.000002212 -0.000024526 0.000007524 0.000016000 0.000004477 -0.000005205 0.000004319 0.000008348 0.000002597 -0.000003313 -0.000009555 0.000017403 0.000007734 -0.000000638 0.000015905 -0.000006231 0.000013975 448.0300999999997 AuxInfo=1/0/N:23,24,17,18,21,22,14,15,13,25,20,19,11,10,12,9,16,2,1,7,8,6,3,5,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,24.2,25.2/rA:39BrBrNN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s3;s5s7s10;s6s10;s11;s11;s4s5s8;s14;s15;s6;s1s17s18;s19;s19;s21;s22;s2s23s24;s3;s13;s14;s15;s17;s18;s21;s22;s7;s7;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000266203 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H14Br2N6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 448.0300999999997 0 1 AuxInfo=1/0/N:23,24,17,18,21,22,14,15,13,25,20,19,11,10,12,9,16,2,1,7,8,6,3,5,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,24.2,25.2/rA:39BrBrNN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s3;s5s7s10;s6s10;s11;s11;s4s5s8;s14;s15;s6;s1s17s18;s19;s19;s21;s22;s2s23s24;s3;s13;s14;s15;s17;s18;s21;s22;s7;s7;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31658.inp" -scrdir="/scratch/" chk=000266203-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 000266203 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 79 79 14 14 14 14 14 14 12 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 78.9183361 78.9183361 14.0030740 14.0030740 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 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 3 3 2 2 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000056 0.100242 0.027599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.904833e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1883.6426545609 280 646 280 86 86 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448.0300999999997 AuxInfo=1/0/N:23,24,17,18,21,22,14,15,13,25,20,19,11,10,12,9,16,2,1,7,8,6,3,5,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,24.2,25.2/rA:39BrBrNN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s3;s5s7s10;s6s10;s11;s11;s4s5s8;s14;s15;s6;s1s17s18;s19;s19;s21;s22;s2s23s24;s3;s13;s14;s15;s17;s18;s21;s22;s7;s7;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.404070 0.000000 6.204444 8.559290 0.000000 7.197384 10.524240 2.384669 0.000000 9.647429 10.782131 4.183867 2.454383 0.000000 8.282202 6.208631 2.626709 4.334071 4.902311 0.000000 10.983155 9.324816 4.890158 4.182434 2.305698 4.284307 0.000000 8.768825 12.545746 4.716580 2.332930 2.327976 6.401909 4.633397 0.000000 7.232325 9.161958 1.373711 1.367343 2.810679 2.968310 3.752529 3.568071 0.000000 8.579255 8.460706 2.419891 2.476465 2.465735 2.438575 2.479967 4.125148 1.463129 0.000000 4.794591 9.282939 1.413249 3.003316 5.237055 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0.000000 9.058894 4.793786 3.923129 5.742280 6.164676 1.416421 5.177720 7.784418 4.377864 3.741694 4.933795 4.922158 2.402698 4.843383 6.307755 6.427577 6.136630 7.347189 0.000000 1.967258 10.976655 4.237588 5.356950 7.783903 6.389279 9.030150 7.136936 5.284284 6.614819 2.827335 7.734432 7.035389 2.428573 2.440696 6.682952 1.410735 1.408645 7.266479 0.000000 10.252809 4.247114 5.019516 6.574560 6.609838 2.503940 5.268632 8.427290 5.258691 4.374147 6.101092 5.307516 2.979973 6.069398 7.432543 7.073472 7.349752 8.510373 1.425852 8.466463 0.000000 8.811492 4.246091 4.492414 6.586642 7.293279 2.432022 6.425779 8.753763 5.234363 4.842094 5.216917 6.101997 3.616466 4.775605 6.632625 7.423334 5.903324 7.485090 1.422654 7.167217 2.448670 0.000000 11.117187 2.926165 6.286694 7.962638 7.999170 3.782773 6.535795 9.837876 6.633542 5.775553 7.261272 6.682097 4.365719 7.031098 8.634377 8.483375 8.213928 9.622608 2.466148 9.430158 1.410620 2.828230 0.000000 9.800500 2.928127 5.873121 7.972180 8.573276 3.735387 7.501415 10.119065 6.613820 6.137969 6.533968 7.329954 4.823481 5.947467 7.954263 8.777371 6.946583 8.726529 2.465203 8.280529 2.831515 1.409022 2.458724 0.000000 10.903987 1.963879 6.633058 8.563666 8.867829 4.244970 7.533450 10.591646 7.200540 6.514233 7.435581 7.563577 5.108292 6.968770 8.852362 9.231174 8.028124 9.708738 2.829907 9.338407 2.433949 2.431937 1.410362 1.411754 0.000000 6.716140 7.499689 1.065923 3.279101 4.657089 1.675801 4.856102 5.570526 2.019941 2.443398 2.131969 3.876638 2.308367 2.565311 3.446478 4.344939 3.971962 4.587613 2.887394 4.785036 4.056070 3.436010 5.276886 4.815282 5.573348 0.000000 10.085830 6.790612 3.973808 4.657306 4.086420 2.106213 2.606160 6.142251 3.524041 2.184585 5.362510 2.728263 1.107408 5.943256 6.430122 4.797070 7.350533 7.749284 2.629843 8.137363 2.717835 3.934109 4.023908 4.929558 4.949314 3.388993 0.000000 5.096244 7.604477 2.611552 4.906213 6.775504 3.437644 7.151054 7.218225 3.976538 4.722883 2.186266 6.137659 4.481963 1.096397 3.446923 6.192088 2.166622 3.916060 3.987780 3.421081 5.225422 3.768636 6.079098 4.880995 5.924332 2.295227 5.480699 0.000000 5.115479 11.267587 2.761762 2.223873 4.646607 5.368804 6.359414 3.703303 2.863469 4.315063 2.168336 4.983335 5.334554 3.435121 1.090196 3.392458 3.929195 2.184693 6.682885 3.436383 7.727924 7.181054 9.013541 8.547783 9.364228 3.812963 6.365526 4.340827 0.000000 3.034592 9.394236 4.585253 6.446288 8.677298 5.931520 9.427990 8.557173 5.908025 6.951769 3.457090 8.286590 6.921463 2.175178 3.932777 7.813716 1.093661 3.446125 6.414610 2.182064 7.606177 5.969939 8.309456 6.839916 7.962530 4.645914 7.951489 2.496012 5.022845 0.000000 3.031289 12.558876 4.679581 4.742065 7.150895 7.236780 8.857244 5.906795 5.233189 6.693788 3.445928 7.484893 7.515392 3.913798 2.172983 5.857595 3.444581 1.094118 8.374139 2.176961 9.515322 8.556330 10.660372 9.811565 10.783593 5.563960 8.600325 5.010167 2.518697 4.349097 0.000000 10.612128 5.090738 5.091548 6.307136 6.060096 2.768973 4.620765 7.962089 5.082598 4.052814 6.273620 4.778433 2.784961 6.448267 7.508913 6.639659 7.768336 8.669154 2.192072 8.773913 1.095846 3.446549 2.165261 3.926320 3.422079 4.262523 2.308323 5.729659 7.672191 8.134941 9.617315 0.000000 8.007161 5.104327 4.112055 6.308190 7.289809 2.627912 6.699871 8.539989 5.015589 4.877924 4.643683 6.206290 3.869889 4.092999 6.030165 7.260200 5.146644 6.788469 2.172640 6.408913 3.437225 1.094864 3.923050 2.176278 3.428689 3.135185 4.405683 3.109061 6.652547 5.196041 7.858439 4.348466 0.000000 11.308570 8.498488 5.116640 4.850909 3.255737 3.965281 1.014591 5.575704 4.170639 2.745527 6.516979 2.112214 2.695816 7.390157 7.296286 4.416969 8.774919 8.696038 4.627064 9.342239 4.579931 5.870260 5.760833 6.833254 6.770983 4.868048 2.014131 7.127195 6.938538 9.511326 9.386405 3.956907 6.254569 0.000000 11.709783 10.229427 5.734935 4.685382 2.424588 5.299828 1.018393 4.631260 4.504110 3.373372 7.032377 2.049608 3.969909 8.136026 7.502861 3.790676 9.448135 8.908469 6.185829 9.777379 6.211745 7.435519 7.441246 8.491247 8.478661 5.797571 3.590478 8.089032 6.905664 10.309209 9.423872 5.504578 7.705923 1.757901 0.000000 12.059417 3.026729 7.161023 8.687599 8.519335 4.676602 6.908362 10.438279 7.399235 6.446228 8.174521 7.206315 5.072325 7.995305 9.518108 9.102929 9.177436 10.531450 3.457579 10.372453 2.177954 3.921978 1.093970 3.448562 2.179199 6.191030 4.566685 7.067535 9.847608 9.277764 11.552013 2.493530 5.016802 6.095736 7.739147 0.000000 9.842818 3.031321 6.512384 8.703282 9.452766 4.607964 8.462420 10.902519 7.368002 7.011583 7.009561 8.242045 5.756679 6.255287 8.408798 9.582098 7.095960 9.051523 3.455736 8.467385 3.925236 2.176847 3.448983 1.093727 2.181377 5.487115 5.928492 5.176423 9.086278 6.843082 10.140182 5.019916 2.512351 7.807040 9.454044 4.350893 0.000000 8.095989 12.997826 4.804844 2.507612 3.256110 6.815846 5.550639 1.016287 3.866163 4.711967 5.015939 4.385700 6.130468 6.425136 4.280515 2.069959 7.107302 5.244473 8.218908 6.590544 8.957811 9.092646 10.361751 10.478320 11.038541 5.765725 6.828316 7.139339 3.198121 8.198465 5.145570 8.560115 8.787804 6.457946 5.617226 11.011936 11.205493 0.000000 9.763933 13.139013 5.616701 3.257476 2.493224 7.079058 4.682796 1.016474 4.386511 4.699009 6.196288 3.849160 6.111739 7.618124 5.747689 2.067067 8.493179 6.862597 8.427128 8.150703 8.966538 9.464298 10.371817 10.805467 11.200277 6.406335 6.548893 8.162944 4.716011 9.565452 6.868822 8.420535 9.310692 5.679199 4.457594 10.906397 11.625631 1.774242 0.000000 C17H14Br2N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448.0300999999997 AuxInfo=1/0/N:23,24,17,18,21,22,14,15,13,25,20,19,11,10,12,9,16,2,1,7,8,6,3,5,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,24.2,25.2/rA:39BrBrNN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s3;s5s7s10;s6s10;s11;s11;s4s5s8;s14;s15;s6;s1s17s18;s19;s19;s21;s22;s2s23s24;s3;s13;s14;s15;s17;s18;s21;s22;s7;s7;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1369761 0.0582203 0.0411215 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= 15576 NPrTT= 79143 LenC2= 13226 LenP2D= 40897. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 280 RedAO= T EigKep= 6.44D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 271 271 272 272 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1009.89087743046 -1010.01477841231 -0.123900981848 -1010.18452410400 -0.169745691699 -1010.19176140508 -0.007237301071 -1010.22529850612 -0.033537101047 -1010.22763581391 -0.002337307792 -1010.22809914871 -0.000463334793 -1010.22813720426 -0.000038055548 -1010.22814354375 -0.000006339493 -1010.22814419362 -0.000000649874 -1010.22814426254 -0.000000068917 -1010.22814427167 -0.000000009128 -1010.22814427239 -0.000000000724 -1010.22814427243 -0.000000000035 -1010.22814427245 -0.000000000026 -1010.22814427 15 9.876604389199e+02 -6.106869609918e+03 2.225338372165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785188994. IVT= 257644 IEndB= 257644 NGot= 939524096 MDV= 165428983 LenX= 165428983 LenY= 165350142 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523422 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943321. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.40D+03 2.57D+01. AX will form 120 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.30D+02 2.50D+00. 117 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.42D+00 2.11D-01. 117 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.95D-03 4.35D-03. 102 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 3.88D-07 6.42D-05. 20 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 6.28D-11 5.69D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.46D-14 8.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 596 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 334.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 488.992 39.745 403.952 2.826 -15.485 109.186 850.113 119.264 790.825 6.686 -50.608 182.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4596S Sun Mar 4 07:45:25 2018 -14.03527 -14.02898 -14.02749 -14.01425 -13.99752 -13.99515 -10.01600 -10.00650 -9.99718 -9.96782 -9.96687 -9.95801 -9.95682 -9.95523 -9.93026 -9.92900 -9.92868 -9.92654 -9.92311 -9.91868 -9.91605 -9.91541 -9.90473 -0.93606 -0.89157 -0.87903 -0.86463 -0.82394 -0.80256 -0.80102 -0.78804 -0.75440 -0.74171 -0.72210 -0.69855 -0.68663 -0.67602 -0.66568 -0.62284 -0.60137 -0.58302 -0.56730 -0.56602 -0.55679 -0.53517 -0.52721 -0.51592 -0.49747 -0.48964 -0.47554 -0.44952 -0.43977 -0.43592 -0.43353 -0.42628 -0.41954 -0.41782 -0.41329 -0.40309 -0.39715 -0.39531 -0.39036 -0.38222 -0.36708 -0.36238 -0.34475 -0.33777 -0.33491 -0.32975 -0.32799 -0.31877 -0.31388 -0.28621 -0.27279 -0.26548 -0.25806 -0.24884 -0.24803 -0.24446 -0.24022 -0.23426 -0.22618 -0.22075 -0.21149 -0.19809 -0.18361 -0.09785 -0.05778 -0.05512 -0.04980 -0.04523 -0.04049 -0.03807 -0.01213 -0.00536 0.03107 0.04152 0.04754 0.05024 0.05600 0.05707 0.05871 0.06276 0.08176 0.08600 0.08971 0.09310 0.09669 0.09832 0.10674 0.11298 0.12206 0.14187 0.14622 0.15257 0.15879 0.16272 0.16377 0.16753 0.17634 0.17928 0.18460 0.19435 0.19778 0.20790 0.20853 0.22417 0.22559 0.23261 0.24048 0.24510 0.25685 0.26216 0.27325 0.27919 0.28396 0.28464 0.28817 0.29397 0.29788 0.30412 0.31386 0.32033 0.32212 0.32480 0.32915 0.33354 0.33818 0.33989 0.34357 0.34589 0.35214 0.35667 0.35996 0.36591 0.36899 0.37453 0.37544 0.37644 0.38435 0.38969 0.39391 0.39679 0.39931 0.40035 0.40596 0.40742 0.41179 0.41293 0.41775 0.42249 0.42778 0.43109 0.43277 0.43742 0.44309 0.45714 0.46203 0.46403 0.46570 0.47494 0.47855 0.48028 0.49291 0.49916 0.51455 0.52215 0.53006 0.54227 0.54720 0.55882 0.56248 0.57848 0.58768 0.59784 0.60060 0.61027 0.61387 0.63046 0.63542 0.64804 0.65721 0.67163 0.67856 0.69658 0.72424 0.72781 0.73040 0.74002 0.74758 0.75223 0.78154 0.79014 0.82249 0.84307 0.85623 0.88795 0.89672 0.90160 0.90670 0.91189 0.93155 0.93585 0.93761 0.94320 0.96088 0.97208 0.98740 0.99265 1.00901 1.02476 1.03033 1.04069 1.06026 1.09892 1.13151 1.13997 1.15813 1.16847 1.19073 1.19949 1.24829 1.27176 1.29020 1.29554 1.30914 1.35133 1.36732 1.39177 1.42575 1.44387 1.47189 1.48690 1.54925 1.57432 7.45452 7.49478 22.26670 22.29689 22.37106 22.44793 22.50751 22.53678 22.55023 22.56688 22.58061 22.60898 22.62389 22.62874 22.67147 22.69541 22.71186 22.75502 22.77418 31.44148 31.45634 31.53155 31.54350 31.56189 31.58997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br Br N N N N N N C 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 -0.006565 0.008606 -0.449582 -0.147728 -0.138673 -0.260510 -0.641456 -0.580160 0.165033 0.064882 0.409137 0.186498 -0.256909 -0.436127 -0.315660 -0.009435 -0.153218 -0.169636 0.312225 -0.237431 -0.351643 -0.383246 -0.170063 -0.157516 -0.235255 0.405201 0.189719 0.239780 0.311419 0.247229 0.242454 0.244500 0.251289 0.321553 0.337255 0.249158 0.251952 0.329773 0.333149 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br Br N N N N N N C C C C C C C C C C C C C C C C C -0.006565 0.008606 -0.044381 -0.147728 -0.138673 -0.260510 0.017352 0.082762 0.165033 0.064882 0.409137 0.186498 -0.067189 -0.196347 -0.004241 -0.009435 0.094011 0.072818 0.312225 -0.237431 -0.107144 -0.131957 0.079095 0.094435 -0.235255 0.00000 -4.83342825e-01 2.41026338e+00 5.41201988e-02 4.88991574e+02 3.97448235e+01 4.03952316e+02 2.82568559e+00 -1.54849168e+01 1.09186147e+02 -3.9480 0.0006 0.0006 0.0007 1.0365 1.9812 19.2324 23.3153 29.3184 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2293 23.2833 29.3090 43.3149 45.1748 58.9866 71.7516 105.7153 126.7965 149.6983 165.9085 188.8287 198.1675 202.1633 214.9543 237.7725 280.0258 299.1554 305.7504 319.9661 344.4720 353.6174 376.8409 381.7172 410.3952 412.5057 424.5591 466.5019 482.3620 511.7362 515.5385 531.0619 540.6219 550.3403 554.0655 566.2534 621.0606 624.3632 639.0721 652.6126 667.5256 706.3736 709.0345 716.4059 717.3382 779.0710 797.1107 814.3509 818.3329 820.1654 827.6764 845.5129 856.1610 921.9974 940.9444 945.0767 947.8176 963.5837 987.2686 987.7811 989.2225 1031.5408 1045.2671 1057.8381 1059.9407 1103.1147 1108.5172 1122.9971 1130.8717 1172.9399 1182.8133 1191.8867 1254.6498 1282.2627 1288.6853 1296.7451 1335.4249 1349.5064 1359.7567 1375.3603 1399.1445 1400.5331 1408.2675 1442.2502 1464.4067 1473.4179 1486.3944 1514.8251 1541.1205 1560.7748 1568.1494 1570.4130 1593.8606 1601.5798 1608.3635 1626.9194 1682.3774 2772.2042 2981.8480 3130.5201 3135.8627 3148.2351 3159.5377 3166.7225 3170.6644 3173.0363 3195.8800 3551.2493 3558.0778 3706.4867 3717.5429 16.7326 5.8318 5.0985 4.1940 4.6145 7.5385 7.0829 8.2915 8.3294 9.5482 8.2914 4.5986 7.1076 6.8472 6.7894 6.2184 5.2636 3.8356 4.0941 4.4722 6.5363 5.0900 2.5000 3.7808 2.7983 2.9659 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