Gaussian 09 GINC-KIMIK2032 CBGUSER 000285959 EM64L-G09RevD.01 28-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 351.97919999999976 0 1 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,6,4,5,17,18,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32BrBrC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s6;s6;s7;s8;s9;s10;s1s13s15;s2s14s16;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18097.inp" -scrdir="/scratch/" chk=000285959.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 000285959 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 79 79 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 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 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 4 5 6 7 9 8 10 11 12 13 19 14 20 15 21 16 22 23 24 25 26 27 28 17 29 18 30 17 31 18 32 1.913 1.913 1.4813 1.4813 1.3483 1.4042 1.4042 1.4042 1.4042 1.4959 1.4958 1.3973 1.0891 1.3973 1.0891 1.3973 1.0891 1.3973 1.0891 1.0991 1.0991 1.0997 1.0991 1.0991 1.0996 1.3966 1.0907 1.3966 1.0907 1.3966 1.0907 1.3966 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 7 3 3 8 3 3 11 4 4 13 5 5 14 4 4 15 5 5 16 6 6 6 23 23 24 6 6 6 26 26 27 7 7 17 8 8 18 9 9 17 10 10 18 1 1 13 2 2 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 6 7 9 9 8 10 10 11 12 12 13 19 19 14 20 20 15 21 21 16 22 22 23 24 25 24 25 25 26 27 28 27 28 28 17 29 29 18 30 30 17 31 31 18 32 32 13 15 15 14 16 16 113.5939 123.2116 123.1945 120.0619 120.0597 119.8763 120.0638 120.0652 119.8689 122.6896 122.665 114.6454 120.2197 119.8244 119.9557 120.2252 119.8212 119.9534 120.2198 119.8231 119.9569 120.2251 119.821 119.9537 111.2126 111.2179 113.2525 107.0975 106.8635 106.8626 111.2128 111.2112 113.2464 107.12 106.8583 106.8592 119.0386 120.1028 120.8585 119.0367 120.0999 120.8634 119.0385 120.1034 120.8581 119.0368 120.1003 120.8628 119.1968 119.1964 121.6068 119.1966 119.1964 121.607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 3 3 3 12 12 12 3 3 3 11 11 11 4 4 19 19 5 5 20 20 4 4 21 21 5 5 22 22 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 7 9 7 9 8 10 8 10 11 12 11 12 13 19 13 19 15 21 15 21 14 20 14 20 16 22 16 22 23 24 25 23 24 25 26 27 28 26 27 28 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 1 15 1 15 2 16 2 16 1 13 1 13 2 14 2 14 89.753 -89.7129 -90.2545 90.2796 89.8092 -89.6642 -90.1833 90.3433 -179.9939 0.0001 -0.0021 179.9919 -179.5908 0.2489 -0.1238 179.7158 179.5911 -0.2462 0.1241 -179.7131 -179.5912 0.248 -0.1168 179.7224 179.5917 -0.2482 0.1173 -179.7226 120.2786 -120.4476 -0.0832 -59.7159 59.5579 179.9223 120.3563 -120.3458 0.0053 -59.6492 59.6487 179.9998 -0.0128 179.8928 -179.8523 0.0534 -0.0158 179.8906 -179.8547 0.0516 0.0122 -179.8929 179.8493 -0.0559 0.0148 -179.8919 179.8544 -0.0523 -179.8303 0.1531 0.2648 -179.7518 -179.8324 0.1518 0.2619 -179.7538 179.8306 -0.1528 -0.265 179.7516 179.8329 -0.1513 -0.2611 179.7546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44941 LenC2= 8483 LenP2D= 27903. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 210 RedAO= T EigKep= 6.91D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00821 0.00821 0.01013 0.01014 0.01368 0.01662 0.01717 0.01733 0.02040 0.02045 0.02075 0.02075 0.02082 0.02083 0.02107 0.02107 0.02128 0.02128 0.02129 0.02129 0.02130 0.02131 0.02133 0.02133 0.02772 0.07012 0.07014 0.07154 0.07388 0.14115 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16128 0.17629 0.18440 0.21675 0.22000 0.22000 0.22977 0.23998 0.24337 0.24950 0.24986 0.24987 0.25000 0.25000 0.25000 0.25000 0.25468 0.32664 0.32817 0.33660 0.33719 0.33777 0.33779 0.33781 0.33895 0.34421 0.34565 0.34733 0.34733 0.34733 0.34762 0.34914 0.34915 0.34916 0.35038 0.41678 0.41681 0.41770 0.41788 0.45177 0.45180 0.45553 0.45632 0.46075 0.46162 0.46165 0.48330 0.57015 RFO step: Lambda=-8.76362329D-06. 1 2 3 0.00186860 0.00000216 0.00000000 0.00000244 0.00000176 0.00000176 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 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 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 3.71323 3.71319 2.85340 2.85337 2.58858 2.68298 2.68298 2.68298 2.68298 2.86868 2.86863 2.67091 2.07049 2.67089 2.07050 2.67090 2.07049 2.67088 2.07049 2.09409 2.09407 2.08269 2.09407 2.09407 2.08264 2.66432 2.06778 2.66432 2.06779 2.66433 2.06778 2.66433 2.06779 1.99942 2.14178 2.14198 2.10992 2.10985 2.06299 2.10986 2.10989 2.06297 2.14203 2.14208 1.99908 2.11735 2.08684 2.07897 2.11737 2.08680 2.07899 2.11735 2.08683 2.07897 2.11737 2.08683 2.07897 1.92910 1.92908 1.97016 1.85825 1.88651 1.88658 1.92909 1.92908 1.96996 1.85830 1.88664 1.88662 2.07633 2.10267 2.10419 2.07633 2.10266 2.10419 2.07633 2.10267 2.10419 2.07634 2.10266 2.10419 2.08360 2.08360 2.11598 2.08362 2.08361 2.11595 1.55603 -1.55401 -1.58567 1.58748 1.55635 -1.55204 -1.58514 1.58965 3.14158 -0.00005 -0.00012 3.14143 -3.11958 0.02992 -0.00871 3.14079 3.11959 -0.02983 0.00872 -3.14070 -3.11767 0.03143 -0.00840 3.14069 3.11770 -0.03143 0.00843 -3.14069 2.11402 -2.11645 -0.00118 -1.02753 1.02518 3.14045 2.11514 -2.11527 -0.00008 -1.02649 1.02628 3.14148 0.00464 -3.13588 3.13836 -0.00216 0.00455 -3.13610 3.13867 -0.00198 -0.00466 3.13588 -3.13846 0.00208 -0.00459 3.13604 -3.13869 0.00195 -3.14027 -0.00035 0.00025 3.14017 -3.14025 -0.00049 0.00039 3.14015 3.14027 0.00035 -0.00026 -3.14018 3.14028 0.00052 -0.00036 -3.14012 0.00032 0.00032 -0.00045 -0.00046 0.00021 -0.00033 -0.00033 -0.00033 -0.00033 0.00041 0.00040 0.00011 0.00002 0.00011 0.00002 0.00011 0.00002 0.00011 0.00002 -0.00008 -0.00007 -0.00038 -0.00007 -0.00007 -0.00038 -0.00038 -0.00020 -0.00037 -0.00020 -0.00037 -0.00020 -0.00037 -0.00020 0.00009 -0.00006 -0.00003 0.00004 0.00003 -0.00007 0.00003 0.00003 -0.00007 0.00006 0.00007 -0.00012 0.00012 -0.00003 -0.00008 0.00012 -0.00004 -0.00008 0.00012 -0.00003 -0.00008 0.00012 -0.00003 -0.00008 -0.00017 -0.00017 -0.00027 0.00005 0.00030 0.00030 -0.00017 -0.00017 -0.00027 0.00005 0.00030 0.00030 -0.00025 0.00017 0.00008 -0.00025 0.00017 0.00008 -0.00025 0.00017 0.00008 -0.00025 0.00017 0.00008 -0.00017 -0.00017 0.00034 -0.00017 -0.00017 0.00034 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00008 -0.00007 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00058 -0.00059 -0.00041 -0.00042 -0.00058 -0.00004 -0.00004 -0.00004 -0.00004 0.00022 0.00021 -0.00054 0.00024 -0.00054 0.00024 -0.00054 0.00024 -0.00054 0.00024 0.00013 0.00013 -0.00010 0.00013 0.00013 -0.00010 -0.00032 0.00002 -0.00032 0.00002 -0.00032 0.00002 -0.00032 0.00002 0.00095 -0.00049 -0.00046 -0.00006 -0.00006 0.00010 -0.00007 -0.00007 0.00010 -0.00034 -0.00032 0.00066 0.00017 0.00050 -0.00067 0.00016 0.00050 -0.00067 0.00017 0.00050 -0.00067 0.00016 0.00050 -0.00067 -0.00095 -0.00096 -0.00063 -0.00006 0.00136 0.00137 -0.00096 -0.00096 -0.00063 -0.00007 0.00137 0.00137 -0.00089 0.00031 0.00058 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-0.00067 -0.00062 -0.00067 -0.00022 0.00004 0.00017 0.00026 0.00024 -0.00047 0.00025 0.00025 -0.00047 0.00051 0.00055 -0.00106 0.00055 -0.00053 -0.00003 0.00055 -0.00054 -0.00002 0.00055 -0.00052 -0.00004 0.00055 -0.00052 -0.00003 -0.00077 -0.00079 -0.00110 -0.00046 0.00163 0.00162 -0.00077 -0.00078 -0.00110 -0.00048 0.00162 0.00162 -0.00063 0.00075 -0.00012 -0.00063 0.00076 -0.00013 -0.00063 0.00075 -0.00012 -0.00062 0.00076 -0.00013 -0.00031 -0.00031 0.00063 -0.00031 -0.00031 0.00063 0.00138 0.00059 0.00135 0.00056 0.00149 0.00078 0.00152 0.00082 -0.00009 -0.00006 -0.00013 -0.00010 -0.00026 -0.00012 0.00052 0.00067 0.00027 0.00016 -0.00052 -0.00062 -0.00014 0.00003 0.00056 0.00073 0.00016 -0.00002 -0.00054 -0.00072 0.00092 -0.00061 0.00014 0.00089 -0.00064 0.00011 0.00067 -0.00088 -0.00011 0.00070 -0.00085 -0.00008 0.00011 -0.00043 -0.00004 -0.00057 0.00012 -0.00043 -0.00006 -0.00061 -0.00012 0.00042 -0.00002 0.00053 -0.00015 0.00041 0.00003 0.00059 -0.00121 -0.00077 -0.00067 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-0.00137 -0.00027 -0.00087 0.00102 0.00167 0.00032 0.00097 -0.00101 -0.00165 -0.00031 -0.00095 0.00158 -0.00122 0.00017 0.00154 -0.00125 0.00013 0.00129 -0.00153 -0.00012 0.00132 -0.00150 -0.00009 0.00035 -0.00013 -0.00028 -0.00076 0.00036 -0.00015 -0.00028 -0.00079 -0.00037 0.00013 0.00022 0.00072 -0.00039 0.00013 0.00025 0.00076 -0.00142 -0.00102 -0.00093 -0.00053 -0.00148 -0.00109 -0.00097 -0.00058 0.00143 0.00103 0.00093 0.00053 0.00149 0.00110 0.00098 0.00059 3.71541 3.71536 2.85192 2.85187 2.58899 2.68218 2.68218 2.68219 2.68218 2.87030 2.87022 2.67113 2.07065 2.67111 2.07066 2.67112 2.07064 2.67109 2.07065 2.09391 2.09389 2.08136 2.09389 2.09390 2.08130 2.66337 2.06713 2.66338 2.06713 2.66338 2.06713 2.66339 2.06713 2.00015 2.14134 2.14169 2.11011 2.11003 2.06261 2.11004 2.11007 2.06259 2.14221 2.14230 1.99868 2.11808 2.08681 2.07826 2.11809 2.08676 2.07831 2.11807 2.08682 2.07826 2.11808 2.08681 2.07827 1.92737 1.92733 1.96843 1.85772 1.88950 1.88956 1.92736 1.92734 1.96823 1.85774 1.88963 1.88962 2.07481 2.10373 2.10465 2.07482 2.10373 2.10464 2.07481 2.10373 2.10465 2.07483 2.10372 2.10463 2.08262 2.08261 2.11795 2.08263 2.08262 2.11793 1.55683 -1.55269 -1.58489 1.58877 1.55723 -1.55044 -1.58423 1.59129 3.14148 -0.00012 -0.00026 3.14133 -3.11880 0.03133 -0.00843 -3.14148 3.11882 -0.03119 0.00845 -3.14157 -3.11665 0.03309 -0.00808 -3.14152 3.11669 -0.03308 0.00812 3.14154 2.11560 -2.11766 -0.00101 -1.02599 1.02393 3.14059 2.11643 -2.11680 -0.00020 -1.02517 1.02478 3.14139 0.00499 -3.13601 3.13808 -0.00292 0.00491 -3.13625 3.13839 -0.00277 -0.00503 3.13601 -3.13824 0.00280 -0.00498 3.13617 -3.13844 0.00271 3.14150 -0.00137 -0.00068 3.13964 3.14145 -0.00158 -0.00058 3.13957 -3.14148 0.00138 0.00067 -3.13965 -3.14141 0.00162 0.00062 -3.13953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000455 0.000160 0.007022 0.001869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.038190e-05 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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 4 5 6 7 9 8 10 11 12 13 19 14 20 15 21 16 22 23 24 25 26 27 28 17 29 18 30 17 31 18 32 1.965 1.9649 1.51 1.5099 1.3698 1.4198 1.4198 1.4198 1.4198 1.518 1.518 1.4134 1.0957 1.4134 1.0957 1.4134 1.0957 1.4134 1.0957 1.1081 1.1081 1.1021 1.1081 1.1081 1.1021 1.4099 1.0942 1.4099 1.0942 1.4099 1.0942 1.4099 1.0942 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002 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 4 4 5 3 3 7 3 3 8 3 3 11 4 4 13 5 5 14 4 4 15 5 5 16 6 6 6 23 23 24 6 6 6 26 26 27 7 7 17 8 8 18 9 9 17 10 10 18 1 1 13 2 2 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 6 7 9 9 8 10 10 11 12 12 13 19 19 14 20 20 15 21 21 16 22 22 23 24 25 24 25 25 26 27 28 27 28 28 17 29 29 18 30 30 17 31 31 18 32 32 13 15 15 14 16 16 114.5586 122.7151 122.7263 120.8896 120.8857 118.2008 120.8861 120.8879 118.1996 122.7293 122.7321 114.5386 121.3155 119.567 119.116 121.3165 119.5646 119.1175 121.3154 119.5668 119.1163 121.3161 119.5665 119.116 110.5295 110.528 112.8818 106.4696 108.0889 108.0929 110.5288 110.5282 112.8702 106.4725 108.0964 108.0956 118.9648 120.474 120.5611 118.9651 120.4735 120.5613 118.965 120.4741 120.5609 118.9656 120.4733 120.5611 119.3818 119.3816 121.2366 119.3826 119.3821 121.2353 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003 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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 3 3 3 12 12 12 3 3 3 11 11 11 4 4 19 19 5 5 20 20 4 4 21 21 5 5 22 22 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 7 9 7 9 8 10 8 10 11 12 11 12 13 19 13 19 15 21 15 21 14 20 14 20 16 22 16 22 23 24 25 23 24 25 26 27 28 26 27 28 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 1 15 1 15 2 16 2 16 1 13 1 13 2 14 2 89.1539 -89.0384 -90.852 90.9558 89.1725 -88.9256 -90.8217 91.0803 179.9992 -0.0031 -0.0071 179.9905 -178.739 1.7143 -0.4993 -180.046 178.7395 -1.7089 0.4998 -179.9487 -178.6294 1.8005 -0.4814 -180.0515 178.6308 -1.8006 0.4829 180.0514 121.1247 -121.2636 -0.0674 -58.8731 58.7386 179.9348 121.1888 -121.1962 -0.0044 -58.8134 58.8016 179.9934 0.2659 -179.6726 179.8146 -0.1239 0.2604 -179.6851 179.8323 -0.1132 -0.2669 179.6727 -179.8203 0.1192 -0.2632 179.682 -179.8337 0.1115 180.076 -0.0198 0.0145 179.9186 180.0767 -0.0283 0.0222 179.9172 -180.0756 0.0203 -0.0151 -179.9192 -180.0753 0.0297 -0.0205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.97919999999976 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,6,4,5,17,18,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32BrBrC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s6;s6;s7;s8;s9;s10;s1s13s15;s2s14s16;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.309794 0.000000 6.176290 6.176391 0.000000 4.695029 6.899359 1.481276 0.000000 6.899285 4.695073 1.481333 2.478919 0.000000 7.010060 7.009859 1.348338 2.490004 2.489855 0.000000 4.172526 7.419233 2.500000 1.404235 3.319755 3.362608 0.000000 7.420060 4.172482 2.500062 3.320264 1.404220 3.361948 4.386115 0.000000 4.172520 7.418533 2.499978 1.404241 3.319383 3.362761 2.430694 3.650529 0.000000 7.417757 4.172480 2.500083 3.319028 1.404224 3.363109 3.649374 2.430576 4.384318 0.000000 8.487244 6.787451 2.496845 3.879138 2.967299 1.495857 4.717973 3.613727 4.717998 3.616052 0.000000 6.787406 8.486986 2.496533 2.967090 3.878854 1.495835 3.614592 4.717280 3.614945 4.718199 2.518181 0.000000 2.866528 8.358315 3.783778 2.428871 4.552051 4.632216 1.397285 5.450963 2.807025 4.875085 6.048912 4.640122 0.000000 8.359061 2.866510 3.783864 4.552455 2.428911 4.631667 5.450729 1.397269 4.876217 2.806954 4.639428 6.048308 6.457863 0.000000 2.866528 8.357691 3.783759 2.428872 4.551776 4.632321 2.807028 4.876740 1.397278 5.448804 6.048925 4.640391 2.438399 5.979316 0.000000 8.357014 2.866512 3.783872 4.551548 2.428908 4.632504 4.875591 2.806950 5.449060 1.397263 4.641234 6.049019 5.978161 2.438363 6.455853 0.000000 1.913035 8.776312 4.263255 2.781997 5.037769 5.131137 2.407802 5.637568 2.407802 5.635473 6.595311 5.057349 1.396637 6.671357 1.396645 6.669583 0.000000 8.776335 1.913038 4.263354 5.037850 2.782038 5.130936 5.636829 2.407746 5.636191 2.407749 5.057408 6.595044 6.670727 1.396616 6.670185 1.396623 7.115966 0.000000 5.024785 7.311395 2.708990 2.163171 3.385493 3.404238 1.089119 4.654582 3.416789 3.341902 4.572368 3.743702 2.158324 5.616275 3.896135 4.583892 3.397835 5.569107 0.000000 7.312893 5.024715 2.708987 3.386310 2.163111 3.403208 4.655068 1.089104 3.343496 3.416662 3.742092 4.571308 5.617096 2.158272 4.585607 3.896042 5.570453 3.397755 5.109791 0.000000 5.024793 7.310081 2.708929 2.163165 3.384803 3.404495 3.416781 3.342238 1.089121 4.652866 4.572398 3.744318 3.896134 4.583667 2.158331 5.614460 3.397845 5.567908 4.314915 2.736205 0.000000 7.308745 5.024715 2.709018 3.384156 2.163113 3.405239 3.340695 3.416661 4.652462 1.089105 3.746071 4.572987 4.582071 3.896046 5.613710 2.158270 5.566687 3.397761 2.734198 4.314791 5.107697 0.000000 9.009819 7.352801 3.222412 4.515450 3.724261 2.153025 5.506657 4.051262 5.101196 4.553571 1.099144 2.798258 6.767071 5.073906 6.440377 5.484573 7.148106 5.690457 5.495301 3.917994 4.750057 4.798293 0.000000 9.010380 7.355251 3.223386 4.516235 3.726050 2.153088 5.102239 4.552717 5.507063 4.056350 1.099139 2.797152 6.441280 5.484485 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-0.60802 -0.06216 -0.71083 -0.44521 0.30061 0.02188 -0.23418 0.41125 -0.05991 -0.27964 0.53525 0.14239 0.35497 0.89439 -0.65462 1.02532 0.34925 -1.15093 0.29115 1.14582 0.15182 -0.77256 0.93522 -0.09520 1.46283 0.46770 1.80296 -1.00748 -1.05072 1.45937 -0.75814 0.17077 -1.63286 1.59853 1.72033 1.81385 -0.51061 -0.47151 -0.04842 -0.04813 0.04250 -0.05230 0.09398 0.09833 0.07124 0.00492 -0.01615 -0.00818 -0.01083 -0.03233 0.01649 -0.04516 0.02031 0.07850 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21262 0.78801 1.06136 1.23519 1.37599 0.27646 0.43859 0.53627 0.01280 0.01773 0.02888 1.21262 0.78801 1.07077 1.22577 1.37599 0.28529 0.42980 0.53627 0.01304 0.01749 0.02888 1.17426 0.81380 0.74055 0.49038 0.88718 0.92347 0.82707 -0.04021 -0.01148 0.29272 1.17434 0.81378 0.75373 0.44402 0.86928 0.81821 0.92394 -0.04324 0.12057 -0.21413 1.17434 0.81378 0.75373 0.44398 0.86577 0.82169 0.92394 -0.03461 0.11203 -0.21409 1.17443 0.81394 0.75479 0.37757 0.89239 0.92115 0.75314 -0.14808 -0.08295 0.22695 1.17437 0.81395 0.75363 0.53737 0.87614 0.81181 0.93797 0.11104 0.18348 0.17605 1.17437 0.81395 0.75363 0.53736 0.87262 0.81534 0.93798 0.11489 0.17964 0.17606 1.17437 0.81395 0.75362 0.53741 0.87615 0.81179 0.93797 0.11108 0.18347 0.17602 1.17437 0.81395 0.75363 0.53737 0.87266 0.81528 0.93799 0.11495 0.17950 0.17606 1.17416 0.81425 0.72311 0.72516 0.90097 0.92428 0.92257 0.17097 0.23488 0.20841 1.17416 0.81425 0.72311 0.72512 0.90237 0.92293 0.92259 0.17301 0.23277 0.20840 1.17436 0.81404 0.75493 0.50923 0.88268 0.81498 0.93188 0.05863 0.15624 0.08467 1.17436 0.81404 0.75493 0.50922 0.87916 0.81851 0.93190 0.06388 0.15094 0.08471 1.17436 0.81404 0.75493 0.50922 0.88266 0.81499 0.93188 0.05855 0.15628 0.08471 1.17436 0.81404 0.75493 0.50922 0.87911 0.81856 0.93189 0.06358 0.15132 0.08464 1.17446 0.81400 0.74689 0.66775 0.79096 0.81273 0.95648 0.04414 0.17894 0.05387 1.17446 0.81400 0.74689 0.66776 0.79220 0.81150 0.95649 0.05149 0.17155 0.05386 0.51767 0.24064 0.51768 0.24061 0.51767 0.24065 0.51768 0.24065 0.51078 0.26452 0.51079 0.26456 0.51150 0.23509 0.51080 0.26454 0.51080 0.26456 0.51153 0.23503 0.51448 0.23418 0.51448 0.23418 0.51448 0.23419 0.51448 0.23418 -0.0353 2.9055 0.0001 2.9057 -142.0846 -126.6059 -111.6264 -0.2077 -0.0080 0.0104 -15.3123 0.1664 15.1459 -0.2077 -0.0080 0.0104 0.2221 143.4359 -0.0124 0.2621 55.3713 0.0151 0.2061 31.2636 -0.0203 -0.0304 -8268.1001 -2507.8554 -589.4929 -37.1648 -0.0332 -35.1425 -0.0285 0.0834 0.0499 -1770.1534 -1341.4968 -523.7585 0.0356 0.1081 -10.1854 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 0 351.97919999999976 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,6,4,5,17,18,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32BrBrC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s6;s6;s7;s8;s9;s10;s1s13s15;s2s14s16;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.508163 0.000000 6.308849 6.308791 0.000000 4.799117 7.051123 1.509952 0.000000 7.052689 4.799112 1.509938 2.540680 0.000000 7.157883 7.159256 1.369819 2.528261 2.528382 0.000000 4.248453 7.577257 2.548899 1.419771 3.396678 3.424915 0.000000 7.579606 4.248433 2.548841 3.396787 1.419770 3.424781 4.470243 0.000000 4.248451 7.575245 2.548850 1.419772 3.395632 3.425603 2.436523 3.746435 0.000000 7.575648 4.248429 2.548864 3.394689 1.419771 3.426657 3.745030 2.436505 4.466667 0.000000 8.656813 6.937857 2.535632 3.940744 3.006897 1.518039 4.804200 3.675230 4.804674 3.678930 0.000000 6.934714 8.657900 2.535644 3.006707 3.940814 1.518014 3.675444 4.804021 3.676882 4.805478 2.553992 0.000000 2.926999 8.520827 3.853297 2.469686 4.646357 4.715399 1.413384 5.552866 2.825669 4.981257 6.154313 4.722810 0.000000 8.522513 2.926991 3.853232 4.645728 2.469688 4.715902 5.551931 1.413374 4.981929 2.825655 4.723981 6.154611 6.572002 0.000000 2.927000 8.519027 3.853260 2.469683 4.645585 4.715897 2.825667 4.983656 1.413380 5.548766 6.154680 4.723931 2.457088 6.093951 0.000000 8.518978 2.926989 3.853239 4.644182 2.469679 4.717260 4.981552 2.825644 5.548418 1.413367 4.726862 6.155745 6.092545 2.457077 6.567997 0.000000 1.964958 8.941780 4.343902 2.834165 5.141820 5.226256 2.432182 5.750465 2.432183 5.746872 6.712229 5.152753 1.409897 6.792446 1.409901 6.789391 0.000000 8.942324 1.964936 4.343870 5.140580 2.834182 5.227401 5.748642 2.432178 5.746815 2.432184 5.155295 6.713085 6.791409 1.409899 6.789853 1.409904 7.241920 0.000000 5.095954 7.480419 2.757195 2.179766 3.464777 3.464513 1.095654 4.741593 3.432571 3.447414 4.659826 3.797806 2.169130 5.724961 3.921289 4.699753 3.422349 5.690406 0.000000 7.483540 5.095959 2.757093 3.465525 2.179744 3.463649 4.742317 1.095660 3.449576 3.432547 3.796232 4.659040 5.726635 2.169142 4.702654 3.921274 5.692986 3.422362 5.197952 0.000000 5.095955 7.476713 2.757108 2.179764 3.462909 3.465749 3.432569 3.446916 1.095654 4.737839 4.660711 3.800341 3.921292 4.698066 2.169130 5.720746 3.422353 5.687050 4.343108 2.853365 0.000000 7.476416 5.095931 2.757163 3.461889 2.179762 3.466986 3.445280 3.432557 4.737502 1.095657 3.802639 4.661752 4.696961 3.921281 5.720547 2.169117 5.686541 3.422353 2.850939 4.343084 5.193811 0.000000 9.174006 7.522550 3.263309 4.574104 3.774516 2.170780 5.587809 4.128461 5.186654 4.626748 1.108143 2.817643 6.867583 5.175947 6.542545 5.584765 7.260310 5.805656 5.578186 3.985389 4.838595 4.864144 0.000000 9.174270 7.524757 3.264044 4.574611 3.776013 2.170753 5.186749 4.624364 5.588557 4.134684 1.108132 2.816594 6.542629 5.583364 6.868192 5.181540 7.260638 5.807749 4.838373 4.858639 5.579212 3.995144 1.775447 0.000000 8.998292 5.919408 2.690682 4.199368 2.554397 2.195486 5.076507 3.063838 5.077086 3.067165 1.102111 3.518981 6.459387 3.883378 6.459841 3.886000 7.033414 4.220611 4.895752 3.388857 4.896817 3.394235 1.789144 1.789180 0.000000 7.519996 9.175762 3.263651 3.775004 4.574459 2.170741 4.129678 5.587729 4.625304 5.188121 2.817169 1.108132 5.175707 6.868142 5.582442 6.544364 5.803837 7.261723 3.988248 5.577280 4.862227 4.840527 3.171243 2.626032 3.832125 0.000000 7.520155 9.175542 3.263687 3.775113 4.574399 2.170736 4.623992 5.186103 4.131407 5.589403 2.817070 1.108136 5.581396 6.542687 5.177133 6.869426 5.803989 7.261539 4.859845 4.836772 3.991374 5.580417 2.627074 3.169432 3.832587 1.775475 0.000000 5.915675 8.998140 2.690494 2.553978 4.199174 2.195301 3.063435 5.076427 3.065065 5.076819 3.518871 1.102085 3.881443 6.459298 3.882732 6.459600 4.217418 7.033269 3.389650 4.895725 3.392338 4.896485 3.832638 3.831930 4.372849 1.789198 1.789193 0.000000 3.029797 9.099963 4.730280 3.460066 5.457240 5.531121 2.182577 6.452767 3.919892 5.567449 6.920814 5.476775 1.094223 7.389729 3.448002 6.623948 2.180360 7.449877 2.501479 6.721768 5.015510 5.119916 7.700860 7.182102 7.224715 5.758895 6.394694 4.641987 0.000000 9.101981 3.029807 4.730199 5.456705 3.460065 5.531469 6.451947 2.182564 5.568254 3.919879 5.477665 6.920969 7.389876 1.094225 6.625593 3.447999 7.451135 2.180366 6.720207 2.501490 5.121173 5.015501 5.758769 6.396284 4.643721 7.701177 7.181926 7.224672 8.249507 0.000000 3.029794 9.096973 4.730230 3.460064 5.456077 5.531878 3.919889 5.569315 2.182574 6.448189 6.921397 5.478493 3.448000 6.624602 1.094223 7.384886 2.180362 7.447361 5.015507 5.125437 2.501482 6.715428 7.182225 7.701591 7.225439 6.396398 5.761086 4.643902 4.351243 7.006061 0.000000 9.096142 3.029795 4.730214 5.454386 3.460055 5.533519 5.566691 3.919869 6.447453 2.182556 5.482055 6.922755 6.622491 3.447996 7.384330 1.094225 7.446222 2.180368 5.121988 5.015493 6.715338 2.501453 6.399518 5.766462 4.647591 7.184541 7.703286 7.225156 7.003595 4.351251 8.243023 0.000000 0.3790045 0.0898808 0.0767318 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= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 9045 NPrTT= 44941 LenC2= 8438 LenP2D= 27659. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 210 RedAO= T EigKep= 7.84D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -643.673933977132 -643.768070793440 -0.094136816308 -643.959538069726 -0.191467276285 -643.951435980493 0.008102089233 -643.975324463232 -0.023888482740 -643.976712286195 -0.001387822962 -643.976738304051 -0.000026017856 -643.976748441544 -0.000010137493 -643.976748755113 -0.000000313569 -643.976748825657 -0.000000070545 -643.976748828586 -0.000000002928 -643.976748828682 -0.000000000097 -643.976748828695 -0.000000000013 -643.976748829 13 6.236688986566e+02 -3.760892855490e+03 1.354669575228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283384. IVT= 153434 IEndB= 153434 NGot= 939524096 MDV= 693937573 LenX= 693937573 LenY= 693893032 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.38992885e-02 1.14310723e+00 3.63665771e-05 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 35 35 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 0.016462620 -0.010657067 0.000001353 -0.016196465 -0.011047344 0.000001646 0.000004671 -0.006883305 -0.000002498 -0.002188644 0.006042347 -0.000006643 0.002002289 0.006167722 0.000000492 -0.000036203 0.009274040 -0.000002044 -0.001970359 -0.000176280 -0.002579065 0.001985844 -0.000120294 0.002602308 -0.001982241 -0.000175585 0.002575741 0.002000652 -0.000133879 -0.002597716 -0.013038468 0.000839592 -0.000013614 0.012996693 0.001169086 0.000000901 0.003902886 -0.002664768 -0.010621251 -0.003823617 -0.002743128 0.010625017 0.003902415 -0.002669958 0.010618445 -0.003810465 -0.002767722 -0.010622194 -0.000978775 0.000570477 0.000002777 0.000942883 0.000550651 -0.000001173 -0.001235547 0.001378321 -0.003525397 0.001203785 0.001424293 0.003537612 -0.001237211 0.001374602 0.003525617 0.001204684 0.001413385 -0.003539858 0.001092137 0.004573042 0.003842887 0.001108358 0.004577535 -0.003829334 -0.000719586 -0.002167285 0.000003366 -0.001214951 0.004583573 -0.003832405 -0.001212854 0.004584492 0.003832563 0.000796686 -0.002187816 0.000002502 0.001950736 -0.001006189 -0.001491039 -0.001931824 -0.001056961 0.001490325 0.001949418 -0.001006208 0.001491513 -0.001929547 -0.001059369 -0.001490834 0.016462620 0.004746402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -643.984344696476 -643.984419776092 -0.000075079616 -643.984411096423 0.000008679669 -643.984424445046 -0.000013348623 -643.984424859050 -0.000000414004 -643.984424909787 -0.000000050738 -643.984424925986 -0.000000016199 -643.984424926382 -0.000000000396 -643.984424926457 -0.000000000075 -643.984424926487 -0.000000000030 -643.984424926 10 6.228163440272e+02 -3.725190997178e+03 1.337308236235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283384. IVT= 153434 IEndB= 153434 NGot= 939524096 MDV= 693937573 LenX= 693937573 LenY= 693893032 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.966915 -9.966909 -9.930306 -9.930278 -9.925743 -9.925736 -9.925730 -9.925719 -9.924231 -9.921922 -9.921913 -9.921907 -9.921894 -9.916659 -9.894182 -9.894164 -0.809118 -0.802490 -0.769389 -0.749948 -0.736382 -0.694050 -0.692566 -0.691647 -0.673037 -0.628328 -0.614926 -0.569182 -0.561927 -0.546553 -0.543462 -0.495302 -0.473904 -0.435895 -0.432217 -0.420383 -0.419959 -0.418931 -0.404311 -0.396750 -0.393458 -0.389816 -0.388340 -0.353915 -0.349081 -0.345575 -0.345242 -0.341445 -0.327500 -0.322913 -0.322568 -0.319944 -0.298206 -0.280311 -0.272549 -0.256363 -0.256078 -0.244672 -0.241313 -0.225234 -0.217434 -0.214386 -0.061236 -0.060205 -0.049491 -0.049172 -0.047456 -0.042644 -0.023978 0.042534 0.043554 0.048686 0.051695 0.052603 0.059455 0.073757 0.083697 0.088977 0.089946 0.095746 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1.490602 7.394535 7.561890 22.268067 22.384835 22.473841 22.548115 22.554539 22.555826 22.562680 22.598673 22.626358 22.650626 22.666704 22.670331 22.692113 22.741776 22.766036 22.789544 15.957355 15.957531 15.952823 15.955997 15.954047 15.954105 15.955192 15.956002 15.957201 15.953666 15.954168 15.954681 15.955826 15.954283 15.955010 15.956535 1.399350 1.348766 1.162487 0.904563 1.165136 1.605563 1.620297 1.382034 1.482068 1.378421 1.572039 1.426452 1.484060 1.493479 1.474426 1.202462 1.036680 1.256665 1.296465 1.186699 1.379029 1.303700 1.177228 1.170993 1.146104 1.193067 0.942163 1.135627 0.952686 0.972935 1.006248 1.199832 1.302609 1.195308 1.272266 1.355430 1.442563 0.910581 0.895826 0.757051 0.758213 1.123324 1.151399 1.064103 1.277420 1.159933 1.454066 1.333167 1.423167 1.408743 1.429302 1.510855 1.567633 0.291542 0.282902 0.355610 0.301665 0.433986 0.364531 1.402167 1.069936 1.472256 1.065756 1.291678 1.076075 1.049149 1.237758 1.128668 1.033241 0.922382 1.240264 1.309602 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57.407993 57.408426 57.399215 57.379535 57.390312 57.399972 57.399520 57.395456 57.396813 57.377973 57.401786 57.387010 6.228163440272D+02 PT964.600S 2018-03-28T09:14:58.000+02:00 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 Br Br 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 0.016093 0.016076 -0.097720 0.339511 0.339452 0.316667 -0.375795 -0.375832 -0.375836 -0.375765 -0.798749 -0.798731 -0.181646 -0.181645 -0.181624 -0.181657 -0.240214 -0.240199 0.241693 0.241714 0.241686 0.241672 0.224691 0.224651 0.253417 0.224659 0.224645 0.253441 0.251336 0.251337 0.251335 0.251338 0.00000 -9.92574 -9.92573 -9.92572 -9.92423 -9.92192 -9.92191 -9.92191 -9.92189 -9.91666 -9.89418 -9.89416 -0.80912 -0.80249 -0.76939 -0.74995 -0.73638 -0.69405 -0.69257 -0.69165 -0.67304 -0.62833 -0.61493 -0.56918 -0.56193 -0.54655 -0.54346 -0.49530 -0.47390 -0.43590 -0.43222 -0.42038 -0.41996 -0.41893 -0.40431 -0.39675 -0.39346 -0.38982 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.96692 -9.96691 -9.93031 -9.93028 -9.92574 -9.92574 -9.92573 -9.92572 -9.92423 -9.92192 -9.92191 -9.92191 -9.92189 -9.91666 -9.89418 -9.89416 -0.80912 -0.80249 -0.76939 -0.74995 -0.73638 -0.69405 -0.69257 -0.69165 -0.67304 -0.62833 -0.61493 -0.56918 -0.56193 -0.54655 -0.54346 -0.49530 -0.47390 -0.43590 -0.43222 -0.42038 -0.41996 -0.41893 -0.40431 -0.39675 -0.39346 -0.38982 -0.38834 -0.35391 -0.34908 -0.34557 -0.34524 -0.34144 -0.32750 -0.32291 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21402 0.78291 1.05696 1.22974 1.37327 0.28896 0.44435 0.54376 0.01298 0.01824 0.02922 1.21402 0.78291 1.06698 1.21971 1.37327 0.29802 0.43530 0.54375 0.01325 0.01797 0.02922 1.17432 0.81388 0.73830 0.52044 0.86811 0.90947 0.82468 -0.04274 -0.01906 0.29509 1.17439 0.81384 0.75160 0.47330 0.85905 0.81088 0.91461 -0.04081 0.12057 -0.20216 1.17439 0.81384 0.75161 0.47323 0.85574 0.81417 0.91461 -0.03216 0.11214 -0.20224 1.17450 0.81398 0.75499 0.40981 0.88306 0.91010 0.74075 -0.13834 -0.08256 0.23425 1.17441 0.81398 0.75352 0.55407 0.86707 0.80569 0.93312 0.11128 0.18629 0.17117 1.17441 0.81398 0.75352 0.55409 0.86354 0.80924 0.93311 0.11551 0.18212 0.17115 1.17441 0.81398 0.75352 0.55412 0.86710 0.80564 0.93315 0.11136 0.18620 0.17117 1.17441 0.81398 0.75352 0.55411 0.86360 0.80914 0.93315 0.11563 0.18187 0.17119 1.17420 0.81427 0.72224 0.73486 0.89375 0.91766 0.91757 0.17065 0.23242 0.20655 1.17420 0.81427 0.72224 0.73489 0.89533 0.91612 0.91758 0.17261 0.23041 0.20652 1.17439 0.81407 0.75531 0.52085 0.87430 0.81121 0.92777 0.05914 0.15750 0.08698 1.17439 0.81407 0.75531 0.52083 0.87079 0.81471 0.92777 0.06483 0.15173 0.08703 1.17439 0.81407 0.75531 0.52085 0.87426 0.81124 0.92777 0.05894 0.15771 0.08695 1.17439 0.81407 0.75531 0.52084 0.87070 0.81481 0.92776 0.06439 0.15230 0.08689 1.17454 0.81401 0.74820 0.67493 0.77268 0.79975 0.94825 0.06700 0.18349 0.03875 1.17454 0.81401 0.74820 0.67494 0.77430 0.79814 0.94825 0.07384 0.17663 0.03878 0.51467 0.24791 0.51467 0.24790 0.51467 0.24793 0.51467 0.24795 0.50716 0.27077 0.50717 0.27079 0.50998 0.23748 0.50717 0.27079 0.50716 0.27080 0.50999 0.23747 0.51230 0.23782 0.51229 0.23782 0.51229 0.23782 0.51229 0.23782 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 Br Br 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 0.005597 0.005607 -0.082486 0.324743 0.324664 0.299458 -0.370600 -0.370663 -0.370632 -0.370591 -0.784176 -0.784153 -0.181525 -0.181476 -0.181498 -0.181484 -0.221604 -0.221628 0.237421 0.237436 0.237406 0.237375 0.222064 0.222041 0.252539 0.222045 0.222039 0.252538 0.249890 0.249884 0.249888 0.249883 0.00000 -1.51628509e-02 1.24479815e+00 3.45485653e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0385 3.1640 0.0001 3.1642 -143.6316 -126.7835 -111.7698 -0.2244 -0.0132 0.0115 -16.2367 0.6115 15.6252 -0.2244 -0.0132 0.0115 0.0546 156.4549 -0.0078 0.2304 60.1918 0.0257 0.1780 33.2325 -0.0195 -0.0646 -8638.1367 -2615.3907 -594.2993 -39.5661 0.2614 -37.4773 -0.0517 0.4632 0.0186 -1850.1484 -1389.7894 -544.8241 0.0281 0.3311 -10.7500 0 -643.9844249 4.648E-9 3.516E-4 -12.0715725,0.4546316,11.6169409,-0.166853,-0.0098192,0.0085771 C01 [X(C16H14Br2)] -0.0151629 1.2447982 0.0000345 @ 0.000252513 -0.000195709 -0.000000021 -0.000246810 -0.000200755 0.000000072 -0.000014022 -0.000823528 -0.000004224 -0.000188582 0.000202898 -0.000011033 0.000192753 0.000212667 0.000009931 0.000028768 -0.000335838 0.000004537 -0.000195174 0.000079653 0.000596590 0.000190805 0.000079927 -0.000592543 -0.000204031 0.000070862 -0.000597594 0.000201791 0.000068505 0.000593751 -0.001268950 0.000235341 0.000000312 0.001257204 0.000257410 0.000002231 0.000543324 -0.000321255 -0.000258698 -0.000532355 -0.000331065 0.000258507 0.000542221 -0.000320924 0.000258839 -0.000530135 -0.000330936 -0.000258883 -0.001036761 0.000674010 -0.000000580 0.001016577 0.000698437 0.000000907 0.000024681 0.000017952 -0.000028056 -0.000025977 0.000021274 0.000027070 0.000024564 0.000015782 0.000028208 -0.000027118 0.000019147 -0.000027450 0.000239763 0.000024948 -0.000100975 0.000238821 0.000022922 0.000098803 0.000477113 -0.000014199 0.000000650 -0.000238051 0.000019670 0.000100023 -0.000239252 0.000020389 -0.000100984 -0.000478039 -0.000024813 0.000000638 -0.000051420 0.000037789 0.000196204 0.000048842 0.000039637 -0.000196570 -0.000051168 0.000038750 -0.000196122 0.000048104 0.000041051 0.000196463 351.97919999999976 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,6,4,5,17,18,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32BrBrC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s6;s6;s7;s8;s9;s10;s1s13s15;s2s14s16;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000285959 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H14Br2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.97919999999976 0 1 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,6,4,5,17,18,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32BrBrC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s6;s6;s7;s8;s9;s10;s1s13s15;s2s14s16;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11998.inp" -scrdir="/scratch/" chk=000285959-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 000285959 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 79 79 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 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 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 (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| 0.001272 0.000352 0.009684 0.003156 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.173421e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1121.0819870946 210 478 210 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.97919999999976 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,6,4,5,17,18,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32BrBrC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s6;s6;s7;s8;s9;s10;s1s13s15;s2s14s16;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.508163 0.000000 6.308848 6.308791 0.000000 4.799117 7.051123 1.509952 0.000000 7.052688 4.799112 1.509938 2.540680 0.000000 7.157883 7.159256 1.369820 2.528261 2.528382 0.000000 4.248453 7.577257 2.548899 1.419771 3.396678 3.424915 0.000000 7.579606 4.248433 2.548841 3.396788 1.419770 3.424781 4.470243 0.000000 4.248451 7.575245 2.548850 1.419773 3.395632 3.425603 2.436524 3.746435 0.000000 7.575648 4.248429 2.548864 3.394689 1.419770 3.426657 3.745030 2.436505 4.466667 0.000000 8.656813 6.937857 2.535632 3.940744 3.006897 1.518040 4.804200 3.675230 4.804674 3.678930 0.000000 6.934715 8.657900 2.535644 3.006708 3.940814 1.518013 3.675444 4.804021 3.676883 4.805478 2.553992 0.000000 2.926999 8.520827 3.853296 2.469685 4.646356 4.715398 1.413384 5.552865 2.825669 4.981257 6.154313 4.722811 0.000000 8.522512 2.926991 3.853233 4.645729 2.469688 4.715902 5.551932 1.413374 4.981929 2.825655 4.723982 6.154612 6.572002 0.000000 2.926999 8.519027 3.853260 2.469683 4.645585 4.715897 2.825668 4.983656 1.413380 5.548766 6.154680 4.723931 2.457088 6.093951 0.000000 8.518978 2.926989 3.853239 4.644182 2.469678 4.717260 4.981552 2.825644 5.548418 1.413367 4.726861 6.155745 6.092544 2.457077 6.567998 0.000000 1.964959 8.941779 4.343901 2.834164 5.141819 5.226255 2.432181 5.750464 2.432183 5.746872 6.712229 5.152753 1.409896 6.792446 1.409901 6.789390 0.000000 8.942324 1.964935 4.343871 5.140581 2.834183 5.227402 5.748643 2.432179 5.746816 2.432184 5.155296 6.713086 6.791409 1.409899 6.789853 1.409904 7.241919 0.000000 5.095953 7.480419 2.757194 2.179765 3.464777 3.464512 1.095653 4.741593 3.432571 3.447415 4.659826 3.797806 2.169129 5.724962 3.921289 4.699753 3.422348 5.690407 0.000000 7.483540 5.095960 2.757094 3.465526 2.179744 3.463649 4.742318 1.095660 3.449576 3.432547 3.796232 4.659041 5.726634 2.169142 4.702655 3.921273 5.692985 3.422363 5.197952 0.000000 5.095954 7.476713 2.757108 2.179764 3.462909 3.465748 3.432569 3.446916 1.095653 4.737839 4.660711 3.800341 3.921291 4.698066 2.169130 5.720746 3.422352 5.687050 4.343107 2.853366 0.000000 7.476416 5.095932 2.757163 3.461890 2.179763 3.466986 3.445280 3.432558 4.737503 1.095658 3.802639 4.661752 4.696961 3.921282 5.720548 2.169118 5.686541 3.422354 2.850940 4.343085 5.193811 0.000000 9.174005 7.522550 3.263310 4.574104 3.774516 2.170780 5.587809 4.128461 5.186654 4.626747 1.108142 2.817643 6.867583 5.175947 6.542545 5.584764 7.260310 5.805657 5.578186 3.985389 4.838595 4.864143 0.000000 9.174270 7.524757 3.264045 4.574612 3.776013 2.170753 5.186750 4.624364 5.588558 4.134684 1.108132 2.816594 6.542630 5.583365 6.868192 5.181539 7.260637 5.807750 4.838373 4.858639 5.579212 3.995144 1.775446 0.000000 8.998291 5.919408 2.690682 4.199368 2.554397 2.195485 5.076506 3.063838 5.077085 3.067165 1.102110 3.518980 6.459386 3.883379 6.459841 3.885999 7.033413 4.220611 4.895751 3.388857 4.896816 3.394235 1.789143 1.789179 0.000000 7.519996 9.175761 3.263651 3.775003 4.574459 2.170741 4.129677 5.587729 4.625304 5.188121 2.817169 1.108132 5.175706 6.868143 5.582442 6.544363 5.803836 7.261723 3.988247 5.577280 4.862226 4.840527 3.171243 2.626033 3.832125 0.000000 7.520156 9.175542 3.263688 3.775113 4.574399 2.170736 4.623993 5.186103 4.131408 5.589403 2.817070 1.108136 5.581396 6.542687 5.177134 6.869426 5.803989 7.261540 4.859845 4.836772 3.991374 5.580418 2.627074 3.169432 3.832586 1.775476 0.000000 5.915675 8.998140 2.690494 2.553977 4.199174 2.195301 3.063434 5.076427 3.065065 5.076819 3.518871 1.102086 3.881443 6.459298 3.882732 6.459600 4.217417 7.033270 3.389649 4.895725 3.392337 4.896485 3.832639 3.831931 4.372848 1.789198 1.789194 0.000000 3.029797 9.099962 4.730279 3.460065 5.457240 5.531120 2.182576 6.452766 3.919892 5.567449 6.920813 5.476775 1.094223 7.389729 3.448002 6.623948 2.180360 7.449877 2.501479 6.721768 5.015509 5.119916 7.700859 7.182102 7.224714 5.758894 6.394694 4.641985 0.000000 9.101981 3.029807 4.730200 5.456706 3.460065 5.531470 6.451947 2.182564 5.568254 3.919879 5.477665 6.920970 7.389876 1.094225 6.625594 3.447998 7.451135 2.180365 6.720206 2.501491 5.121174 5.015501 5.758770 6.396284 4.643721 7.701177 7.181926 7.224672 8.249507 0.000000 3.029793 9.096974 4.730230 3.460065 5.456077 5.531878 3.919890 5.569315 2.182575 6.448189 6.921397 5.478494 3.448000 6.624602 1.094223 7.384886 2.180362 7.447361 5.015507 5.125437 2.501482 6.715429 7.182225 7.701592 7.225439 6.396398 5.761087 4.643902 4.351243 7.006062 0.000000 9.096141 3.029795 4.730213 5.454385 3.460055 5.533519 5.566690 3.919869 6.447453 2.182556 5.482055 6.922755 6.622490 3.447996 7.384330 1.094225 7.446221 2.180367 5.121988 5.015493 6.715337 2.501453 6.399517 5.766462 4.647591 7.184541 7.703286 7.225156 7.003594 4.351250 8.243023 0.000000 C16H14Br2 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 0 351.97919999999976 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,6,4,5,17,18,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32BrBrC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s6;s6;s7;s8;s9;s10;s1s13s15;s2s14s16;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3790045 0.0898808 0.0767319 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= 9045 NPrTT= 44941 LenC2= 8438 LenP2D= 27659. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 210 RedAO= T EigKep= 7.84D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -643.706436927224 -643.791215008571 -0.084778081347 -643.972200535501 -0.180985526930 -643.961277726066 0.010922809435 -643.982652040274 -0.021374314207 -643.984383062920 -0.001731022646 -643.984413062209 -0.000029999289 -643.984425129986 -0.000012067778 -643.984425408841 -0.000000278854 -643.984425453055 -0.000000044214 -643.984425458864 -0.000000005809 -643.984425458933 -0.000000000069 -643.984425458945 -0.000000000012 -643.984425459 13 6.228163441442e+02 -3.725190989701e+03 1.337308233003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283728. IVT= 153778 IEndB= 153778 NGot= 402653184 MDV= 157066317 LenX= 157066317 LenY= 157021776 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652650 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139660. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.27D-15 1.01D-09 XBig12= 4.07D+02 1.18D+01. AX will form 99 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.27D-15 1.01D-09 XBig12= 6.27D+01 1.77D+00. 96 vectors produced by pass 2 Test12= 9.27D-15 1.01D-09 XBig12= 6.33D-01 1.62D-01. 96 vectors produced by pass 3 Test12= 9.27D-15 1.01D-09 XBig12= 1.33D-03 4.69D-03. 76 vectors produced by pass 4 Test12= 9.27D-15 1.01D-09 XBig12= 2.97D-07 7.50D-05. 14 vectors produced by pass 5 Test12= 9.27D-15 1.01D-09 XBig12= 3.46D-11 5.79D-07. 2 vectors produced by pass 6 Test12= 9.27D-15 1.01D-09 XBig12= 4.87D-15 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 479 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.890 -0.005 188.600 -0.072 -0.047 160.520 410.658 -0.058 310.358 -0.205 -0.112 350.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2401.600S 2018-03-28T09:25:03.000+02:00 -9.96692 -9.96691 -9.93031 -9.93028 -9.92574 -9.92574 -9.92573 -9.92572 -9.92423 -9.92192 -9.92191 -9.92191 -9.92189 -9.91666 -9.89418 -9.89416 -0.80912 -0.80249 -0.76939 -0.74995 -0.73638 -0.69405 -0.69257 -0.69165 -0.67304 -0.62833 -0.61493 -0.56918 -0.56193 -0.54655 -0.54346 -0.49530 -0.47390 -0.43590 -0.43222 -0.42038 -0.41996 -0.41893 -0.40431 -0.39675 -0.39346 -0.38982 -0.38834 -0.35391 -0.34908 -0.34557 -0.34524 -0.34144 -0.32750 -0.32291 -0.32257 -0.31994 -0.29821 -0.28031 -0.27255 -0.25636 -0.25608 -0.24467 -0.24131 -0.22523 -0.21743 -0.21439 -0.06124 -0.06020 -0.04949 -0.04917 -0.04746 -0.04264 -0.02398 0.04253 0.04355 0.04869 0.05170 0.05260 0.05946 0.07376 0.08370 0.08898 0.08995 0.09575 0.11053 0.12139 0.12213 0.12995 0.14522 0.15039 0.15066 0.16060 0.16336 0.16783 0.17150 0.17955 0.17975 0.19232 0.19433 0.19909 0.20312 0.21108 0.21114 0.22691 0.25318 0.25346 0.26676 0.26722 0.26817 0.28527 0.28924 0.29192 0.29751 0.30784 0.31903 0.32226 0.33713 0.33793 0.34704 0.35000 0.35081 0.36333 0.37011 0.37123 0.37446 0.38094 0.38705 0.39090 0.39612 0.40323 0.40829 0.40981 0.41282 0.41836 0.42230 0.42257 0.42634 0.44259 0.45600 0.45621 0.45912 0.46227 0.47262 0.47524 0.49976 0.51678 0.52646 0.52700 0.53047 0.53806 0.56934 0.57726 0.60032 0.60219 0.60697 0.62905 0.62960 0.63997 0.67492 0.68716 0.70857 0.72632 0.75000 0.75812 0.78233 0.78631 0.84415 0.84780 0.87114 0.89745 0.90949 0.92390 0.93085 0.94739 0.95018 0.98052 1.01740 1.02794 1.03293 1.03349 1.04808 1.10465 1.12875 1.12965 1.14485 1.16296 1.18695 1.20217 1.22713 1.22724 1.23594 1.33467 1.35781 1.36750 1.43973 1.49060 7.39453 7.56189 22.26807 22.38484 22.47384 22.54812 22.55454 22.55583 22.56268 22.59867 22.62636 22.65063 22.66670 22.67033 22.69211 22.74178 22.76604 22.78954 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 Br Br 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 0.005599 0.005606 -0.082497 0.324696 0.324708 0.299466 -0.370578 -0.370683 -0.370610 -0.370610 -0.784182 -0.784146 -0.181527 -0.181476 -0.181500 -0.181483 -0.221608 -0.221626 0.237419 0.237440 0.237403 0.237378 0.222061 0.222038 0.252537 0.222048 0.222041 0.252539 0.249889 0.249885 0.249888 0.249884 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 Br Br C C C C C C C C C C C C C C C C 0.005599 0.005606 -0.082497 0.324696 0.324708 0.299466 -0.133159 -0.133243 -0.133207 -0.133232 -0.087546 -0.087518 0.068362 0.068409 0.068387 0.068401 -0.221608 -0.221626 0.00000 -4.06937430e-04 1.24488651e+00 -3.39756635e-05 2.71889821e+02 -4.75480628e-03 1.88600373e+02 -7.18272556e-02 -4.65196837e-02 1.60519962e+02 -43.3547 -22.2149 -0.0004 -0.0002 0.0003 3.0815 6.1782 7.9653 18.9464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -43.3332 -22.1955 18.9464 59.8963 65.4088 101.5254 113.4001 121.1167 131.5709 170.9234 176.3518 198.2982 240.8984 253.8989 307.8149 316.6806 341.1481 371.5735 398.2498 398.4705 405.0906 405.6021 465.6704 497.6387 552.3738 603.6712 620.1165 659.4919 683.2202 703.2151 709.9164 728.9272 815.0691 826.4809 829.0183 835.9477 889.7996 900.5834 950.1894 952.2897 957.7992 965.8296 966.4534 971.2438 994.9856 995.5072 1054.7368 1059.8937 1069.1513 1082.9707 1101.5116 1106.6110 1183.6653 1187.1395 1201.0666 1233.2063 1285.5936 1291.9102 1295.5472 1336.5342 1346.6426 1379.2473 1382.8805 1390.7749 1401.7034 1460.8467 1461.0771 1463.2732 1467.5901 1471.3844 1477.6606 1563.4673 1566.5734 1587.0226 1588.4624 1675.9166 2963.2735 2967.5415 3032.2234 3036.1092 3094.0020 3096.2152 3135.2670 3137.1589 3137.9706 3139.1670 3163.5428 3163.9132 3167.2642 3167.7354 3.6713 3.7367 19.2145 5.5596 4.6706 2.9021 1.0214 8.8748 5.2137 1.0921 6.1928 8.0512 4.9679 8.8533 4.8698 4.1933 3.5885 4.6136 2.6830 2.8638 4.3508 2.7781 3.6588 3.1915 2.9384 6.5253 7.1370 6.1428 7.0567 5.8106 3.9509 3.8204 1.5459 1.7332 1.2471 1.2424 2.7978 4.0514 1.3357 1.4922 1.3594 1.3586 1.2615 1.3623 5.1057 4.8971 2.9332 2.4295 1.7182 1.6590 1.4026 1.3933 1.1097 1.1156 3.0451 4.1592 1.2584 1.2523 4.3648 4.8615 5.7964 3.5550 3.3421 1.2630 1.2108 1.0514 1.0502 1.6507 2.4595 1.3501 1.0448 7.5475 7.6176 6.3751 6.2106 7.3816 1.0388 1.0386 1.0967 1.0961 1.0969 1.0971 1.0890 1.0888 1.0890 1.0888 1.0956 1.0958 1.0968 1.0970 0.0041 0.0011 0.0041 0.0118 0.0118 0.0176 0.0077 0.0767 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