Gaussian 09 GINC-KIMIK2064 CBGUSER 000297254 EM64L-G09RevD.01 21-Apr-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 272.04049999999984 0 1 AuxInfo=1/0/N:13,16,14,15,10,11,8,12,9,1,4,3,5,7,2,6/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.2,14.2/rA:25Br2NNN2N2NN2C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s2;s1;s5s6;;s2s3s6;s8;s8;s1s4s8;s2;s10;s11;s14s15;s10;s11;s13;s13;s13;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22868.inp" -scrdir="/scratch/" chk=000297254.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297254 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 79 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 5 6 6 8 8 8 10 10 11 11 13 13 13 14 14 15 15 16 12 5 9 13 4 9 22 12 7 7 9 10 11 12 14 17 15 18 19 20 21 16 23 16 24 25 1.8782 1.3832 1.4206 1.4661 1.3793 1.4153 1.042 1.2903 1.2949 1.3611 1.3894 1.4053 1.4056 1.4671 1.3971 1.0908 1.3961 1.0915 1.1058 1.1047 1.1107 1.3984 1.0894 1.3995 1.0896 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 4 4 9 3 2 7 5 10 10 11 2 2 3 8 8 14 8 8 15 1 1 4 2 2 2 19 19 20 10 10 16 11 11 16 14 14 15 2 2 2 3 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 9 13 13 9 22 22 12 7 9 6 11 12 12 3 6 6 14 17 17 15 18 18 4 8 8 19 20 21 20 21 21 16 23 23 16 24 24 15 25 25 107.0384 123.4452 129.1663 125.2716 106.6886 112.492 124.2782 107.9702 106.4397 112.5262 120.1487 120.3646 119.4865 124.3309 105.9833 128.8779 119.7003 120.0218 120.2778 119.6605 120.3379 120.0016 113.8338 122.201 123.7428 111.1605 110.7183 109.9884 109.668 107.5886 107.6013 120.1745 119.7911 120.0344 120.2292 119.7934 119.9771 120.0863 119.984 119.9297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 5 5 13 13 5 5 5 9 9 9 9 22 4 4 22 22 3 3 2 9 7 7 11 11 12 12 10 10 12 12 10 10 11 11 8 8 17 17 8 8 18 18 10 10 23 23 11 11 24 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 5 5 9 9 9 9 13 13 13 13 13 13 4 4 9 9 9 9 12 12 7 7 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 7 3 6 3 6 19 20 21 19 20 21 12 12 2 6 2 6 1 8 6 5 2 3 14 17 14 17 15 18 15 18 1 4 1 4 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 25 -1.9346 -175.6947 -168.4422 2.046 4.8402 175.3284 114.3554 -123.486 -4.696 -57.9417 64.2168 -176.9932 -51.0485 174.4263 -162.518 29.2567 -30.176 161.5988 10.6542 -174.6681 1.0821 0.2411 -1.4124 168.492 -0.0534 -179.9944 -179.882 0.1769 0.2348 -179.7506 -179.935 0.0795 138.2253 -36.0199 -41.6045 144.1503 -0.0887 179.8567 179.8521 -0.2024 -0.275 179.9107 179.7105 -0.1038 0.0492 179.9516 -179.8961 0.0063 0.1342 -179.7683 179.9481 0.0456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 150 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 25 25 25 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= 6441 NPrTT= 32988 LenC2= 5678 LenP2D= 19063. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 9.93D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00107 0.00194 0.01193 0.01438 0.01748 0.01841 0.02042 0.02069 0.02087 0.02103 0.02110 0.02118 0.02119 0.02122 0.02350 0.04014 0.04612 0.05992 0.06538 0.07519 0.07718 0.11086 0.15556 0.15954 0.15987 0.15995 0.16000 0.16006 0.16096 0.16103 0.16734 0.20623 0.21996 0.22003 0.22388 0.23752 0.24516 0.25287 0.25709 0.27205 0.30415 0.32629 0.33013 0.33182 0.33590 0.34711 0.34742 0.34857 0.34870 0.34916 0.35902 0.36629 0.39634 0.40394 0.41220 0.41395 0.41807 0.43421 0.44753 0.45264 0.45850 0.46503 0.47294 0.50395 0.51647 0.58563 0.69741 1.47535 RFO step: Lambda=-2.08341080D-08. 1 2 3 0.00161800 0.00000190 0.00000000 0.00000156 0.00000002 0.00000002 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 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 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 3.84956 2.64121 2.60766 2.76496 2.63122 2.67099 1.93121 2.44656 2.57067 2.65317 2.57362 2.69692 2.68288 2.80160 2.65961 2.06637 2.66675 2.06726 2.08076 2.08376 2.07932 2.67578 2.07014 2.67024 2.06963 2.07011 1.89743 2.11948 2.26545 2.16718 1.91394 2.02441 2.22096 1.84441 1.84875 1.93076 2.07503 2.06512 2.14296 2.15339 1.90326 2.22541 2.10141 2.07318 2.10859 2.10113 2.09140 2.09065 2.13663 2.03268 2.11388 1.88977 1.93142 1.90398 1.91684 1.91548 1.90625 2.10086 2.08679 2.09549 2.10235 2.08496 2.09587 2.08555 2.09876 2.09885 0.00580 -3.09613 3.09944 0.00562 -0.08621 3.10316 2.85346 -1.32805 0.76960 -0.23923 1.86245 -2.32309 -0.70863 3.06814 2.23986 -0.95867 -1.57250 1.51215 -0.03595 3.10495 -0.01496 0.01849 -0.01434 -3.10564 -0.01073 3.12707 3.11837 -0.02702 0.00803 -3.13019 -3.12048 0.02448 2.91072 -0.23022 -0.24389 2.89836 0.00692 3.13806 -3.13080 0.00034 -0.00152 -3.14079 3.13670 -0.00257 -0.00027 3.13292 -3.13136 0.00183 -0.00244 -3.13563 3.13682 0.00363 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00006 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00002 -0.00002 0.00003 -0.00008 0.00004 0.00000 0.00006 -0.00015 0.00012 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00014 0.00001 -0.00006 0.00017 0.00003 -0.00006 0.00002 -0.00005 0.00005 -0.00001 0.00010 0.00003 -0.00014 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00003 0.00004 0.00009 -0.00012 -0.00007 -0.00006 0.00008 -0.00001 -0.00001 0.00007 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00002 -0.00011 0.00005 -0.00018 -0.00002 0.00209 0.00200 0.00210 0.00218 0.00208 0.00218 0.00095 0.00083 -0.00121 -0.00139 -0.00106 -0.00124 -0.00001 0.00003 0.00002 0.00001 -0.00004 0.00012 0.00000 0.00002 -0.00003 -0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00046 0.00042 0.00043 0.00039 0.00001 0.00003 0.00000 0.00001 0.00005 0.00002 0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00003 -0.00005 0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00010 -0.00007 0.00001 0.00008 0.00004 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00002 -0.00003 0.00004 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00004 0.00006 -0.00001 0.00001 0.00058 0.00058 0.00059 0.00063 0.00064 0.00064 0.00049 0.00045 -0.00053 -0.00055 -0.00049 -0.00052 0.00007 0.00002 0.00005 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00007 0.00005 0.00002 0.00002 -0.00005 -0.00005 -0.00003 0.00002 0.00003 0.00009 0.00000 -0.00001 0.00002 0.00000 -0.00005 0.00000 -0.00005 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00005 0.00002 0.00001 -0.00003 -0.00022 -0.00003 0.00001 0.00002 -0.00011 0.00004 -0.00001 0.00003 -0.00016 0.00015 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00023 -0.00006 -0.00005 0.00025 0.00007 -0.00004 -0.00001 -0.00004 0.00006 -0.00002 0.00013 0.00000 -0.00014 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00007 0.00005 -0.00012 -0.00009 -0.00009 0.00012 0.00002 -0.00004 0.00007 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00011 0.00000 -0.00007 0.00011 -0.00019 -0.00001 0.00267 0.00258 0.00269 0.00280 0.00272 0.00283 0.00145 0.00128 -0.00173 -0.00194 -0.00155 -0.00175 0.00006 0.00005 0.00007 -0.00001 -0.00006 0.00011 0.00000 0.00001 0.00004 0.00004 -0.00001 -0.00002 -0.00004 -0.00005 0.00043 0.00044 0.00046 0.00047 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00003 3.84934 2.64117 2.60768 2.76498 2.63112 2.67103 1.93120 2.44659 2.57050 2.65332 2.57363 2.69692 2.68290 2.80162 2.65959 2.06637 2.66675 2.06726 2.08075 2.08374 2.07934 2.67578 2.07014 2.67023 2.06963 2.07011 1.89741 2.11953 2.26541 2.16741 1.91388 2.02436 2.22121 1.84448 1.84871 1.93074 2.07499 2.06519 2.14294 2.15352 1.90326 2.22527 2.10143 2.07316 2.10859 2.10116 2.09139 2.09063 2.13670 2.03273 2.11376 1.88968 1.93133 1.90410 1.91686 1.91544 1.90632 2.10087 2.08677 2.09549 2.10236 2.08495 2.09587 2.08553 2.09876 2.09886 0.00569 -3.09612 3.09937 0.00573 -0.08640 3.10315 2.85613 -1.32547 0.77229 -0.23642 1.86517 -2.32026 -0.70718 3.06942 2.23813 -0.96061 -1.57405 1.51040 -0.03589 3.10500 -0.01489 0.01848 -0.01440 -3.10553 -0.01072 3.12708 3.11840 -0.02698 0.00802 -3.13021 -3.12053 0.02443 2.91115 -0.22978 -0.24342 2.89883 0.00694 3.13808 -3.13079 0.00036 -0.00152 -3.14077 3.13671 -0.00254 -0.00030 3.13292 -3.13139 0.00183 -0.00242 -3.13564 3.13682 0.00360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.009352 0.001618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.968766e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 3 4 5 6 6 8 8 8 10 10 11 11 13 13 13 14 14 15 15 16 12 5 9 13 4 9 22 12 7 7 9 10 11 12 14 17 15 18 19 20 21 16 23 16 24 25 2.0371 1.3977 1.3799 1.4632 1.3924 1.4134 1.022 1.2947 1.3603 1.404 1.3619 1.4271 1.4197 1.4825 1.4074 1.0935 1.4112 1.0939 1.1011 1.1027 1.1003 1.416 1.0955 1.413 1.0952 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 5 5 9 4 4 9 3 2 7 5 10 10 11 2 2 3 8 8 14 8 8 15 1 1 4 2 2 2 19 19 20 10 10 16 11 11 16 14 14 15 2 2 2 3 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 9 13 13 9 22 22 12 7 9 6 11 12 12 3 6 6 14 17 17 15 18 18 4 8 8 19 20 21 20 21 21 16 23 23 16 24 24 15 25 25 108.7147 121.4374 129.8005 124.17 109.6605 115.9903 127.2518 105.6767 105.9256 110.6242 118.8904 118.3229 122.7826 123.38 109.0485 127.5063 120.4018 118.7844 120.8134 120.3857 119.8286 119.7854 122.4198 116.464 121.1162 108.2758 110.6624 109.0898 109.8267 109.7489 109.2198 120.3703 119.564 120.0629 120.456 119.4592 120.0847 119.4932 120.25 120.255 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 5 5 13 13 5 5 5 9 9 9 9 22 4 4 22 22 3 3 2 9 7 7 11 11 12 12 10 10 12 12 10 10 11 11 8 8 17 17 8 8 18 18 10 10 23 23 11 11 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 5 5 9 9 9 9 13 13 13 13 13 13 4 4 9 9 9 9 12 12 7 7 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 7 3 6 3 6 19 20 21 19 20 21 12 12 2 6 2 6 1 8 6 5 2 3 14 17 14 17 15 18 15 18 1 4 1 4 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 0.3322 -177.395 177.5847 0.3223 -4.9394 177.7981 163.4911 -76.0917 44.0946 -13.7067 106.7106 -133.1032 -40.6015 175.7913 128.3347 -54.9277 -90.0977 86.6399 -2.0599 177.9004 -0.857 1.0592 -0.8217 -177.94 -0.6147 179.1679 178.6694 -1.5481 0.4599 -179.3468 -178.7905 1.4028 166.7719 -13.1906 -13.9737 166.0638 0.3966 179.7976 -179.3815 0.0195 -0.0871 -179.954 179.7196 -0.1472 -0.0157 179.5029 -179.4137 0.1048 -0.1396 -179.6581 179.7264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.04049999999984 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-124.5259 -14.7678 22.3008 -56.4116 22.4192 -5015.5415 -467.8339 -1102.7978 197.0127 -607.0263 351.2890 112.3948 -362.0851 107.9958 -951.9653 -1221.8038 -236.1303 3.7760 -78.2800 110.0759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.04049999999984 AuxInfo=1/0/N:13,16,14,15,10,11,8,12,9,1,4,3,6,7,5,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.2,14.2,15.2/rA:25BrNNN2N2N2N2C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s2;;s5s6;;s2s3s6;s8;s8;s1s4s8;s2;s10;s11;s14s15;s10;s11;s13;s13;s13;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.537453 0.000000 3.287342 2.459296 0.000000 2.941732 3.609951 1.392384 0.000000 4.149352 1.397666 3.613690 4.663873 0.000000 3.605356 2.232854 2.489287 3.195708 2.273152 0.000000 4.150575 2.198064 3.592466 4.442661 1.360338 1.403999 0.000000 3.006562 5.518655 3.752596 2.420304 6.371261 4.859102 6.003754 0.000000 3.163899 1.379916 1.413427 2.479355 2.257273 1.361900 2.208010 4.500408 0.000000 4.332859 6.339631 4.219780 2.845493 7.221513 5.436223 6.728406 1.427149 5.157284 0.000000 3.241207 6.380693 4.946720 3.708024 7.141766 5.848237 6.828213 1.419720 5.532702 2.451566 0.000000 2.037098 4.041353 2.407751 1.294663 4.952691 3.602366 4.707803 1.482542 3.069199 2.498467 2.548103 0.000000 4.027328 1.463152 3.096257 4.211533 2.495494 3.665503 3.596280 6.075924 2.574841 6.957741 6.841676 4.624055 0.000000 5.451172 7.727656 5.623408 4.246980 8.580289 6.765649 8.042110 2.459768 6.553239 1.407403 2.825480 3.798093 8.321455 0.000000 4.636174 7.764115 6.188509 4.867608 8.515945 7.101589 8.127341 2.456390 6.854097 2.823233 1.411185 3.832887 8.228394 2.443699 0.000000 5.582852 8.361142 6.479074 5.091242 9.163283 7.505921 8.672474 2.845547 7.298054 2.449659 2.451442 4.327183 8.891033 1.415962 1.413030 0.000000 4.676812 6.042713 3.749160 2.504616 6.951212 5.057464 6.425473 2.176074 4.779160 1.093474 3.437051 2.679746 6.711896 2.180164 3.916604 3.445224 0.000000 2.717483 6.141681 5.104625 4.053218 6.826788 5.835943 6.631387 2.181139 5.494323 3.445840 1.093946 2.782649 6.519479 3.919401 2.172992 3.439672 4.343133 0.000000 3.736540 2.088935 2.700594 3.639090 3.368173 3.993564 4.263670 5.444207 2.703493 6.297133 6.215149 4.062485 1.101091 7.626122 7.562408 8.189434 6.083737 5.953892 0.000000 5.105874 2.120218 3.679989 4.932935 2.925370 4.231916 4.072295 6.981489 3.209473 7.746087 7.833403 5.528342 1.102680 9.125239 9.202768 9.787010 7.385553 7.568369 1.803310 0.000000 4.061269 2.098716 3.971636 4.930058 2.689767 4.242417 3.917486 6.500606 3.322029 7.535523 7.070745 5.095201 1.100330 8.857517 8.470357 9.278923 7.421440 6.584440 1.800528 1.795956 0.000000 4.300730 3.007011 1.021951 1.985096 4.142382 3.022128 4.120414 4.395167 2.075604 4.582075 5.685320 3.211885 3.519503 5.947879 6.834087 6.953086 3.903759 5.958935 3.122464 3.826576 4.527837 0.000000 6.436441 8.444972 6.216919 4.895424 9.305861 7.380404 8.710297 3.449403 7.208337 2.168467 3.920921 4.666126 9.066414 1.095472 3.438229 2.181538 2.508067 5.014833 8.366710 9.798637 9.682210 6.388664 0.000000 5.176213 8.503022 7.106580 5.831987 9.199517 7.921991 8.850014 3.444249 7.689082 3.918416 2.170506 4.715293 8.912017 3.438600 1.095200 2.178905 5.011753 2.493233 8.260725 9.924655 9.042940 7.806466 4.347074 0.000000 6.632966 9.455765 7.552573 6.161764 10.245249 8.557923 9.725388 3.940995 8.383412 3.441961 3.444002 5.422572 9.979833 2.183531 2.180943 1.095457 4.351842 4.343518 9.263319 10.873241 10.358518 7.990587 2.516605 2.513980 0.000000 0.9719036 0.2303194 0.2092183 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6441 NPrTT= 32988 LenC2= 5723 LenP2D= 19181. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 9.60D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -688.967298359891 -688.942099705071 0.025198654820 -689.094686545599 -0.152586840528 -689.105969029495 -0.011282483896 -689.161345176779 -0.055376147284 -689.166491659126 -0.005146482347 -689.166998257544 -0.000506598418 -689.167090840584 -0.000092583039 -689.167110238220 -0.000019397636 -689.167112500266 -0.000002262047 -689.167112703044 -0.000000202778 -689.167112729641 -0.000000026597 -689.167112731557 -0.000000001916 -689.167112731685 -0.000000000128 -689.167112731709 -0.000000000024 -689.167112732 15 6.781492700288e+02 -3.545399599988e+03 1.205479381803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 402653184 MDV= 272762209 LenX= 272762209 LenY= 272729727 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.95460441e-02 -4.58193745e-01 -2.32802869e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.092033913 -0.046153639 0.052619587 -0.035314152 -0.005681759 -0.019791218 0.037235849 0.014803693 -0.007362833 -0.019563524 0.003739036 -0.042106496 0.057156557 -0.012805924 -0.005298046 0.045272775 0.033841868 -0.029988281 0.004564255 0.015503672 0.036326986 0.010660069 0.000472885 0.002762856 0.021052329 -0.005720396 0.002530003 0.004533960 0.004725739 -0.007377639 -0.000781797 -0.005053665 0.006330397 -0.003612996 -0.000729942 -0.001546432 0.006129385 -0.000441968 0.001435689 -0.000781271 0.007025233 -0.007465491 -0.007294307 -0.004956231 0.005140937 -0.011464147 0.002545604 -0.000963707 0.002941634 0.000299155 -0.000318224 0.002335220 -0.001046176 0.001379462 -0.001385266 0.000835942 0.000470594 -0.000847577 0.000101665 -0.000372373 -0.007701630 0.002517572 0.002424588 -0.003411382 -0.006343294 0.012062348 -0.000988961 0.003209111 -0.002408027 -0.002737683 -0.001981265 0.001865676 -0.003963426 0.001293084 -0.000350355 0.092033913 0.019837702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.257896480640 -689.257915696502 -0.000019215862 -689.257913141555 0.000002554947 -689.257916026570 -0.000002885015 -689.257916091979 -0.000000065409 -689.257916109803 -0.000000017824 -689.257916111044 -0.000000001242 -689.257916111156 -0.000000000111 -689.257916111160 -0.000000000004 -689.257916111152 0.000000000008 -689.257916111 10 6.772921283588e+02 -3.531248623734e+03 1.198735235531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 402653184 MDV= 272762209 LenX= 272762209 LenY= 272729727 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= 16110 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 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 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0.07195 -0.03223 0.44598 0.08886 0.32166 0.15542 0.03252 0.01230 0.21208 2.19140 1.77476 0.11730 -0.42611 -0.32133 -0.33108 0.87548 0.33973 0.13541 0.24147 -0.03888 -0.23664 -0.08445 0.23338 -0.15325 -0.15187 -0.04674 0.09117 -0.14667 0.42638 -0.17257 0.05532 -0.33184 -0.67558 -1.50013 -0.55064 -0.93911 2.35608 0.99356 -0.64238 0.04042 1.71880 -0.17262 0.80034 0.17082 0.88430 -0.58688 -0.44777 0.08269 -0.03111 -0.19911 0.06426 0.12798 0.55667 -0.53240 -0.66318 -0.12394 0.51043 -0.32071 -0.47999 0.14032 0.10436 0.23020 -0.33442 -1.23461 -2.60431 0.57786 -0.57782 3.11507 -0.08629 -0.06341 0.02610 0.17738 -0.08742 1.60029 -1.66923 -0.04100 -0.06945 0.00126 0.10233 -0.03880 -0.00426 -0.07488 0.06956 0.02500 -0.03694 -0.00929 -0.00307 -0.00828 0.00014 -0.00044 0.00073 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21696 0.77204 1.31407 1.19470 1.14593 0.51235 0.44145 0.38503 0.01786 0.02147 0.02334 1.15935 0.83084 0.85202 0.68064 1.02970 1.01857 0.99062 0.20956 0.18835 0.17593 1.15914 0.83122 0.82540 0.71995 0.86067 1.24170 0.99125 0.10570 0.44561 0.18553 1.15976 0.83031 0.88962 0.72527 0.86384 0.98076 1.05903 -0.00342 0.26679 0.23414 1.16042 0.82961 0.94724 0.85417 0.98680 0.91798 0.82130 0.24663 0.13699 0.12334 1.16014 0.82985 0.92318 0.80909 0.91111 1.04006 0.86106 0.18537 0.27458 0.07698 1.16043 0.82960 0.95113 0.85034 0.83839 0.88449 1.00181 0.15996 0.14924 0.25368 1.17436 0.81396 0.75682 0.41597 0.86850 0.87704 0.85698 -0.21611 -0.07828 0.05463 1.17429 0.81440 0.77809 0.23073 0.84083 0.85110 0.87811 0.07637 0.14926 0.05006 1.17440 0.81401 0.75604 0.55770 0.93723 0.85080 0.81576 0.10013 0.15838 0.19502 1.17440 0.81401 0.75558 0.54783 0.91863 0.86252 0.82684 0.05079 0.17924 0.18428 1.17466 0.81383 0.76481 0.69090 0.90485 0.79801 0.77137 0.04678 0.20677 0.11608 1.17422 0.81444 0.73832 0.70644 0.97414 0.80197 0.92738 0.18660 0.10419 0.17493 1.17441 0.81414 0.75583 0.52379 0.91493 0.86519 0.82605 -0.01958 0.17431 0.18932 1.17441 0.81415 0.75681 0.52098 0.92272 0.85759 0.82614 0.04947 0.13234 0.17916 1.17444 0.81416 0.75865 0.52709 0.94106 0.84433 0.81061 0.14393 0.08194 0.13292 0.51289 0.21880 0.51127 0.24649 0.50475 0.23438 0.50826 0.23511 0.50643 0.22194 0.49161 0.16794 0.51515 0.25211 0.51531 0.25089 0.51520 0.25074 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 Br N N N N N N C C C C C C C C C H H H H H H H H H -0.045196 -0.135584 -0.366172 -0.006104 -0.024494 -0.071424 -0.079066 0.476138 0.156742 -0.359473 -0.314104 -0.288067 -0.602630 -0.218399 -0.233770 -0.229128 0.268313 0.242239 0.260863 0.256631 0.271626 0.340457 0.232739 0.233800 0.234063 0.00000 -6.27838500e-01 -1.01750594e+00 -2.08698375e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5958 -2.5862 -5.3046 6.1134 -90.6424 -99.7399 -108.4268 -11.7153 -18.8337 -8.1936 8.9606 -0.1368 -8.8238 -11.7153 -18.8337 -8.1936 -106.1937 45.4247 -134.7688 2.4637 -9.8267 -101.8173 -22.8541 15.7695 -47.3521 6.1227 -4994.8596 -737.0675 -799.3856 38.1484 -578.5379 127.6291 91.8999 -363.4759 89.2606 -944.5447 -1127.8397 -245.1032 -44.6354 -104.9744 47.7813 0 -689.2579161 3.948E-9 1.81E-5 6.6620189,-0.1017362,-6.5602827,-8.7100258,-14.0024224,-6.0917075 C01 [X(C9H9Br1N6)] -0.6278385 -1.0175059 -2.0869838 @ 0.000008304 0.000015913 -0.000016013 0.000027371 -0.000001217 0.000031564 0.000010104 0.000025019 0.000019544 0.000006595 0.000003005 -0.000020308 -0.000044319 0.000062789 0.000007321 -0.000038499 0.000018457 -0.000014963 0.000052049 -0.000067085 0.000016966 0.000018158 0.000007413 -0.000006643 -0.000008260 -0.000041902 -0.000019672 -0.000011570 0.000001225 0.000000916 -0.000011897 -0.000000920 -0.000003795 -0.000018787 -0.000018769 0.000031371 0.000000412 -0.000004630 -0.000009837 0.000003956 -0.000005019 0.000001909 0.000006642 -0.000005359 -0.000005428 0.000001160 0.000000221 -0.000002299 0.000001490 0.000001835 0.000003200 0.000000413 -0.000003825 -0.000005137 0.000000737 0.000006433 -0.000001038 -0.000000816 0.000004408 0.000000502 -0.000001149 0.000000299 0.000000084 -0.000004049 0.000006751 0.000001405 0.000000852 0.000000631 0.000000798 -0.000000097 -0.000003548 -0.000006559 0.000001199 -0.000002124 -0.000003887 272.04049999999984 AuxInfo=1/0/N:13,16,14,15,10,11,8,12,9,1,4,3,6,7,5,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.2,14.2,15.2/rA:25BrNNN2N2N2N2C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s2;;s5s6;;s2s3s6;s8;s8;s1s4s8;s2;s10;s11;s14s15;s10;s11;s13;s13;s13;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000297254 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H9BrN6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.04049999999984 0 1 AuxInfo=1/0/N:13,16,14,15,10,11,8,12,9,1,4,3,6,7,5,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.2,14.2,15.2/rA:25BrNNN2N2N2N2C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s2;;s5s6;;s2s3s6;s8;s8;s1s4s8;s2;s10;s11;s14s15;s10;s11;s13;s13;s13;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24103.inp" -scrdir="/scratch/" chk=000297254-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297254 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 79 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000148 0.000047 0.140937 0.034384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.224690e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 965.9632931827 179 415 179 56 56 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 25 25 25 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 0 272.04049999999984 AuxInfo=1/0/N:13,16,14,15,10,11,8,12,9,1,4,3,6,7,5,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.2,14.2,15.2/rA:25BrNNN2N2N2N2C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s2;;s5s6;;s2s3s6;s8;s8;s1s4s8;s2;s10;s11;s14s15;s10;s11;s13;s13;s13;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.537454 0.000000 3.287343 2.459296 0.000000 2.941732 3.609951 1.392385 0.000000 4.149352 1.397666 3.613690 4.663873 0.000000 3.605357 2.232855 2.489288 3.195708 2.273153 0.000000 4.150575 2.198065 3.592467 4.442661 1.360339 1.403999 0.000000 3.006562 5.518655 3.752597 2.420304 6.371262 4.859102 6.003754 0.000000 3.163899 1.379916 1.413427 2.479355 2.257273 1.361900 2.208010 4.500408 0.000000 4.332859 6.339631 4.219780 2.845492 7.221513 5.436222 6.728406 1.427149 5.157284 0.000000 3.241207 6.380694 4.946721 3.708024 7.141766 5.848237 6.828214 1.419720 5.532703 2.451565 0.000000 2.037098 4.041353 2.407751 1.294662 4.952691 3.602366 4.707803 1.482543 3.069199 2.498466 2.548104 0.000000 4.027328 1.463152 3.096257 4.211533 2.495494 3.665504 3.596280 6.075925 2.574841 6.957740 6.841676 4.624055 0.000000 5.451172 7.727656 5.623408 4.246979 8.580289 6.765648 8.042109 2.459768 6.553238 1.407403 2.825480 3.798093 8.321455 0.000000 4.636174 7.764116 6.188510 4.867608 8.515946 7.101589 8.127341 2.456390 6.854097 2.823232 1.411185 3.832888 8.228395 2.443699 0.000000 5.582852 8.361142 6.479074 5.091242 9.163283 7.505920 8.672474 2.845547 7.298054 2.449660 2.451442 4.327183 8.891033 1.415963 1.413029 0.000000 4.676812 6.042714 3.749161 2.504616 6.951213 5.057464 6.425474 2.176075 4.779161 1.093475 3.437051 2.679746 6.711897 2.180163 3.916604 3.445225 0.000000 2.717482 6.141681 5.104625 4.053217 6.826787 5.835942 6.631387 2.181139 5.494323 3.445840 1.093947 2.782650 6.519479 3.919401 2.172993 3.439672 4.343134 0.000000 3.736540 2.088934 2.700594 3.639090 3.368173 3.993564 4.263671 5.444207 2.703493 6.297133 6.215149 4.062485 1.101091 7.626121 7.562408 8.189434 6.083738 5.953892 0.000000 5.105874 2.120217 3.679990 4.932936 2.925371 4.231917 4.072296 6.981490 3.209474 7.746087 7.833404 5.528342 1.102680 9.125239 9.202768 9.787011 7.385554 7.568369 1.803311 0.000000 4.061268 2.098716 3.971636 4.930058 2.689767 4.242417 3.917486 6.500606 3.322029 7.535523 7.070746 5.095201 1.100330 8.857516 8.470358 9.278922 7.421441 6.584440 1.800528 1.795957 0.000000 4.300730 3.007011 1.021950 1.985097 4.142382 3.022128 4.120415 4.395168 2.075604 4.582075 5.685321 3.211885 3.519504 5.947879 6.834088 6.953087 3.903760 5.958935 3.122465 3.826577 4.527837 0.000000 6.436440 8.444973 6.216919 4.895424 9.305861 7.380404 8.710297 3.449403 7.208338 2.168467 3.920920 4.666126 9.066414 1.095472 3.438228 2.181537 2.508067 5.014833 8.366710 9.798637 9.682210 6.388664 0.000000 5.176213 8.503022 7.106581 5.831987 9.199518 7.921991 8.850015 3.444249 7.689083 3.918417 2.170506 4.715293 8.912017 3.438601 1.095200 2.178905 5.011754 2.493233 8.260725 9.924656 9.042940 7.806467 4.347074 0.000000 6.632966 9.455766 7.552573 6.161763 10.245249 8.557923 9.725388 3.940995 8.383412 3.441961 3.444001 5.422572 9.979833 2.183532 2.180941 1.095456 4.351842 4.343518 9.263318 10.873241 10.358518 7.990587 2.516604 2.513979 0.000000 C9H9BrN6 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 0 272.04049999999984 AuxInfo=1/0/N:13,16,14,15,10,11,8,12,9,1,4,3,6,7,5,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.2,14.2,15.2/rA:25BrNNN2N2N2N2C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s2;;s5s6;;s2s3s6;s8;s8;s1s4s8;s2;s10;s11;s14s15;s10;s11;s13;s13;s13;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9719036 0.2303194 0.2092183 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= 6441 NPrTT= 32988 LenC2= 5723 LenP2D= 19181. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 9.60D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -689.072295674017 -688.590885894169 0.481409779848 -689.163544169617 -0.572658275448 -689.210627032229 -0.047082862612 -689.244124584871 -0.033497552642 -689.256301894637 -0.012177309767 -689.257481935075 -0.001180040437 -689.257817147430 -0.000335212355 -689.257891803803 -0.000074656373 -689.257905882681 -0.000014078878 -689.257912600770 -0.000006718089 -689.257913466946 -0.000000866176 -689.257913604610 -0.000000137663 -689.257913615413 -0.000000010804 -689.257913617498 -0.000000002085 -689.257913617572 -0.000000000074 -689.257913617632 -0.000000000060 -689.257913617620 0.000000000013 -689.257913618 18 6.772921632234e+02 -3.531248360584e+03 1.198734990560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=132807178. IVT= 117163 IEndB= 117163 NGot= 402653184 MDV= 272761917 LenX= 272761917 LenY= 272729435 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652751 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=132697666. 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.83D-15 1.28D-09 XBig12= 5.78D+02 1.74D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.83D-15 1.28D-09 XBig12= 2.04D+02 2.91D+00. 75 vectors produced by pass 2 Test12= 8.83D-15 1.28D-09 XBig12= 1.02D+00 1.43D-01. 75 vectors produced by pass 3 Test12= 8.83D-15 1.28D-09 XBig12= 1.00D-03 2.58D-03. 64 vectors produced by pass 4 Test12= 8.83D-15 1.28D-09 XBig12= 2.59D-07 5.26D-05. 14 vectors produced by pass 5 Test12= 8.83D-15 1.28D-09 XBig12= 2.55D-11 4.78D-07. 3 vectors produced by pass 6 Test12= 8.83D-15 1.28D-09 XBig12= 1.99D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 381 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.501 7.107 148.453 -6.915 4.502 95.456 435.001 10.248 348.905 -22.504 23.161 185.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1190S 2018-04-21T16:15:12.000+02:00 -14.11664 -14.09200 -14.08096 -14.07102 -14.06698 -14.04305 -10.03010 -10.00752 -9.96700 -9.94383 -9.92167 -9.92160 -9.92086 -9.91990 -9.91980 -1.05773 -0.96661 -0.88948 -0.84805 -0.80576 -0.78202 -0.74005 -0.70621 -0.69772 -0.68845 -0.63304 -0.60567 -0.58171 -0.56061 -0.54044 -0.52696 -0.49032 -0.47560 -0.46331 -0.45368 -0.42411 -0.40448 -0.40347 -0.39685 -0.39339 -0.38860 -0.38554 -0.34195 -0.32597 -0.32355 -0.31559 -0.30408 -0.28802 -0.28140 -0.26701 -0.26235 -0.25603 -0.24815 -0.24461 -0.23977 -0.21217 -0.09776 -0.07870 -0.06834 -0.04972 -0.04838 -0.01322 0.02139 0.03594 0.04582 0.05188 0.06868 0.07978 0.09184 0.09649 0.10752 0.11692 0.12309 0.13011 0.13350 0.14693 0.15472 0.16606 0.17219 0.17906 0.19007 0.20220 0.20502 0.21954 0.22556 0.22787 0.24050 0.25760 0.26450 0.27215 0.28334 0.30003 0.30207 0.31602 0.32349 0.33112 0.34066 0.35648 0.35879 0.36387 0.36950 0.37667 0.38245 0.38595 0.39194 0.39688 0.40398 0.41418 0.41748 0.43453 0.43649 0.44100 0.45092 0.46949 0.47531 0.48138 0.49249 0.50592 0.51558 0.53320 0.54136 0.55122 0.56969 0.58412 0.59126 0.59729 0.60537 0.61553 0.63154 0.64065 0.66115 0.66816 0.67878 0.68695 0.71092 0.75347 0.77768 0.83706 0.85040 0.85874 0.89032 0.89921 0.93085 0.93548 0.94966 0.97069 0.98072 1.02448 1.03889 1.05261 1.08937 1.11123 1.11928 1.17528 1.19272 1.25127 1.30218 1.31787 1.34230 1.36327 1.39210 1.47241 1.47475 8.12698 22.27108 22.38890 22.48848 22.50581 22.54335 22.58657 22.65079 22.67073 22.76074 31.27585 31.40933 31.42608 31.45326 31.47678 31.49334 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 Br N N N N N N C C C C C C C C C H H H H H H H H H -0.045325 -0.135584 -0.366199 -0.006082 -0.024492 -0.071436 -0.079029 0.476084 0.156749 -0.359458 -0.314062 -0.288027 -0.602555 -0.218398 -0.233719 -0.229137 0.268302 0.242238 0.260850 0.256625 0.271608 0.340454 0.232741 0.233786 0.234066 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 Br N N N N N N C C C C C C C C C -0.045325 -0.135584 -0.025745 -0.006082 -0.024492 -0.071436 -0.079029 0.476084 0.156749 -0.091156 -0.071824 -0.288027 0.186528 0.014343 0.000067 0.004929 0.00000 7.71599114e-01 4.47186761e-01 2.23392931e+00 2.48500758e+02 7.10668247e+00 1.48452942e+02 -6.91501962e+00 4.50225129e+00 9.54560608e+01 -18.3424 -12.6582 -0.0004 -0.0001 0.0006 4.2425 8.1939 25.1639 30.3173 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.6722 25.1075 29.8396 52.5177 66.2733 114.7880 118.0396 159.7770 201.9412 238.6709 256.9974 290.4867 298.1056 399.3009 403.1278 449.0218 469.6378 515.9884 548.3237 570.6251 615.7864 640.0397 649.3911 673.9674 690.4447 692.3641 774.9657 819.8009 852.8225 871.0109 899.7962 939.0622 949.7590 986.7070 987.7957 999.2402 1002.0897 1021.3043 1043.0450 1063.2119 1091.9241 1129.4953 1175.3273 1179.6033 1192.6708 1214.1168 1250.4870 1317.6429 1367.0579 1381.7119 1425.6502 1434.4297 1455.2292 1464.3345 1465.4422 1478.4018 1492.9761 1580.9103 1603.7451 1641.2857 3014.1635 3112.7341 3132.2329 3134.3467 3143.6626 3157.9830 3169.7059 3177.6747 3533.2072 2.5811 4.0430 3.8950 1.5315 11.6207 5.4934 6.5465 10.0301 4.8968 5.0905 5.5173 5.1037 5.2990 3.0089 3.1633 4.4321 4.9998 3.1654 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