Gaussian 09 GINC-KIMIK2069 CBGUSER 000275886 EM64L-G09RevD.01 19-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:15,16,18,17,11,12,14,13,7,8,10,9,3,4,6,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28BrBrC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5s8;s6s7;s7;s8;s9;s10;s11;s12;s13s16;s14s15;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6569.inp" -scrdir="/scratch/" chk=000275886.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 000275886 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 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 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 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 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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 6 4 5 7 6 8 9 19 10 20 10 11 9 12 13 14 15 21 16 22 17 23 18 24 18 25 17 26 27 28 1.969 1.969 1.3789 1.4958 1.4565 1.4958 1.4565 1.5197 1.1117 1.5197 1.1117 1.4388 1.3846 1.4388 1.3846 1.3815 1.3815 1.4079 1.0883 1.4079 1.0883 1.4094 1.0886 1.4094 1.0886 1.3941 1.0898 1.3941 1.0898 1.0895 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 1 3 3 9 2 2 2 4 4 10 3 3 10 4 4 9 5 5 8 6 6 7 7 7 15 8 8 16 9 9 17 10 10 18 11 11 18 12 12 17 13 13 16 14 14 15 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 7 7 6 8 8 3 9 19 9 19 19 4 10 20 10 20 20 10 11 11 9 12 12 8 13 13 7 14 14 15 21 21 16 22 22 17 23 23 18 24 24 18 25 25 17 26 26 16 27 27 15 28 28 111.3087 110.1237 138.5668 111.3088 110.1238 138.5666 111.2589 111.3662 106.0714 101.9671 113.4134 112.9092 111.259 111.3662 106.0716 101.9671 113.4131 112.9092 106.581 132.6573 120.7594 106.5809 132.6574 120.7593 109.9946 129.4128 120.5918 109.9946 129.4129 120.5917 118.1476 121.0448 120.8052 118.1477 121.0449 120.8051 118.2667 121.2609 120.467 118.2667 121.2609 120.467 121.0962 119.1199 119.7833 121.0962 119.1199 119.7834 121.1374 119.0458 119.8157 121.1374 119.0458 119.8157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 3 8 8 8 3 3 6 6 1 1 3 3 19 19 2 2 4 4 20 20 3 3 11 11 3 3 10 10 4 4 12 12 4 4 9 9 5 5 8 8 6 6 7 7 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 9 9 9 9 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 18 18 18 18 17 17 17 17 6 8 6 8 1 9 19 1 9 19 10 11 10 11 2 10 20 2 10 20 9 12 9 12 8 13 8 13 8 13 7 14 7 14 7 14 6 14 6 14 15 21 15 21 5 13 5 13 16 22 16 22 17 23 17 23 18 24 18 24 18 25 18 25 17 26 17 26 16 27 16 27 15 28 15 28 14 28 14 28 13 27 13 27 178.4338 -1.3092 -1.3089 178.9481 120.4229 1.6018 -120.0937 -59.9422 -178.7633 59.5412 0.388 -179.0424 -179.2497 1.3199 120.4227 1.6014 -120.0939 -59.9421 -178.7633 59.5413 0.388 -179.0422 -179.2501 1.3197 -120.0847 60.2496 -1.3397 178.9946 120.7027 -58.963 -120.0845 60.2495 -1.3394 178.9946 120.7027 -58.9634 0.6565 -179.6432 -179.831 -0.1307 179.67 0.2203 0.3053 -179.1445 0.6567 -179.6433 -179.8309 -0.131 179.6701 0.2201 0.3056 -179.1444 179.4753 -1.3682 -0.1597 178.9967 179.4756 -1.3679 -0.1599 178.9966 -0.1953 -179.9226 179.2558 -0.4715 -0.1955 -179.9228 179.2558 -0.4714 0.2718 179.8995 -178.8916 0.7361 0.2719 179.8997 -178.8916 0.7362 -0.0957 -179.7206 179.6298 0.0049 -0.0956 -179.7204 179.6299 0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 8001 NPrTT= 40281 LenC2= 7414 LenP2D= 25135. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 2.98D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00597 0.00920 0.01184 0.01330 0.01408 0.01418 0.01620 0.01744 0.01848 0.02033 0.02047 0.02077 0.02077 0.02082 0.02083 0.02144 0.02164 0.02177 0.02189 0.02201 0.02236 0.04017 0.04823 0.06363 0.07575 0.09287 0.09503 0.13507 0.14100 0.14592 0.15255 0.15996 0.15997 0.16000 0.16000 0.16000 0.16000 0.16010 0.16250 0.21987 0.22000 0.22608 0.22800 0.24143 0.24320 0.24509 0.24578 0.24928 0.25063 0.29731 0.29836 0.31627 0.31702 0.32425 0.32767 0.34837 0.34840 0.34866 0.34888 0.34975 0.34991 0.35012 0.35184 0.35949 0.36116 0.36695 0.36872 0.41520 0.41539 0.43059 0.43272 0.45376 0.45595 0.45700 0.47131 0.47233 0.48240 0.49761 RFO step: Lambda=-2.66220885D-07. 1 2 0.00070040 0.00000036 0.00000205 0.00000202 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 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.90813 3.90813 2.61664 2.83694 2.76884 2.83694 2.76884 2.88265 2.08157 2.88265 2.08157 2.71633 2.66227 2.71633 2.66227 2.64535 2.64535 2.68040 2.06886 2.68040 2.06886 2.68682 2.07018 2.68682 2.07018 2.67356 2.07017 2.67356 2.07017 2.06969 2.06969 1.92176 1.93036 2.43040 1.92176 1.93036 2.43040 1.93817 1.95278 1.76659 1.79997 2.01270 1.99950 1.93817 1.95278 1.76659 1.79997 2.01270 1.99950 1.86522 2.31625 2.10167 1.86522 2.31625 2.10167 1.90722 2.26631 2.10945 1.90722 2.26631 2.10945 2.06828 2.10973 2.10515 2.06828 2.10973 2.10515 2.07047 2.10956 2.10292 2.07047 2.10956 2.10292 2.11103 2.08640 2.08575 2.11103 2.08640 2.08575 2.10546 2.08889 2.08882 2.10546 2.08889 2.08882 3.09383 -0.01639 -0.01639 -3.12661 2.11506 0.02077 -2.17193 -1.07154 3.11736 0.92466 0.00434 3.13671 -3.09211 0.04026 2.11506 0.02077 -2.17193 -1.07154 3.11736 0.92466 0.00434 3.13671 -3.09211 0.04026 -2.10219 1.06194 -0.01796 -3.13702 2.18323 -0.93584 -2.10219 1.06194 -0.01796 -3.13702 2.18323 -0.93584 0.00919 3.13064 -3.12454 -0.00310 -3.13076 0.01810 0.00060 -3.13372 0.00919 3.13064 -3.12454 -0.00310 -3.13076 0.01810 0.00060 -3.13372 3.11957 -0.04477 0.00275 3.12160 3.11957 -0.04477 0.00275 3.12160 0.00214 -3.13606 3.13649 -0.00171 0.00214 -3.13606 3.13649 -0.00171 0.00000 3.13508 -3.11894 0.01614 0.00000 3.13508 -3.11894 0.01614 -0.00249 -3.13757 3.13572 0.00063 -0.00249 -3.13757 3.13572 0.00063 -0.00004 -0.00004 -0.00011 0.00007 -0.00001 0.00007 -0.00001 0.00007 -0.00003 0.00007 -0.00003 0.00001 -0.00003 0.00001 -0.00003 -0.00005 -0.00005 0.00006 0.00001 0.00006 0.00001 0.00008 0.00001 0.00008 0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00000 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00035 -0.00007 0.00012 0.00015 0.00012 0.00015 0.00018 0.00001 0.00018 0.00001 0.00019 -0.00009 0.00019 -0.00009 -0.00004 -0.00004 0.00018 0.00002 0.00018 0.00002 0.00014 0.00002 0.00014 0.00002 -0.00009 0.00000 -0.00009 0.00000 0.00002 0.00002 0.00010 0.00001 -0.00011 0.00010 0.00001 -0.00011 -0.00024 -0.00029 0.00081 -0.00008 -0.00017 -0.00009 -0.00024 -0.00029 0.00081 -0.00008 -0.00017 -0.00009 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00002 0.00001 0.00006 -0.00006 0.00001 0.00006 -0.00006 0.00004 0.00004 -0.00007 0.00004 0.00004 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-0.00009 -0.00004 -0.00011 -0.00011 0.00002 0.00001 0.00002 0.00001 0.00008 0.00001 0.00008 0.00001 -0.00007 0.00001 -0.00007 0.00001 0.00000 0.00000 0.00003 0.00012 -0.00014 0.00003 0.00012 -0.00014 -0.00011 -0.00009 -0.00003 -0.00017 0.00028 0.00011 -0.00011 -0.00009 -0.00003 -0.00017 0.00028 0.00011 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00017 -0.00017 0.00001 0.00017 -0.00017 0.00003 0.00017 -0.00019 0.00003 0.00017 -0.00019 -0.00003 -0.00015 0.00018 -0.00003 -0.00015 0.00018 -0.00002 -0.00017 0.00019 -0.00002 -0.00017 0.00019 0.00022 -0.00011 -0.00011 -0.00043 -0.00059 -0.00033 -0.00052 -0.00011 0.00015 -0.00004 0.00053 0.00006 0.00005 -0.00042 -0.00059 -0.00033 -0.00052 -0.00011 0.00015 -0.00004 0.00053 0.00006 0.00005 -0.00042 0.00093 0.00065 0.00065 0.00038 0.00096 0.00068 0.00093 0.00065 0.00065 0.00038 0.00096 0.00068 -0.00073 -0.00048 -0.00033 -0.00008 0.00100 -0.00001 0.00048 -0.00054 -0.00073 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0.00000 -0.00024 0.00024 0.00000 -0.00024 0.00024 0.00059 0.00003 0.00003 -0.00053 -0.00127 -0.00050 -0.00043 -0.00045 0.00031 0.00038 0.00049 0.00026 -0.00033 -0.00056 -0.00127 -0.00050 -0.00043 -0.00045 0.00031 0.00038 0.00049 0.00026 -0.00033 -0.00056 0.00155 0.00107 0.00080 0.00032 0.00080 0.00032 0.00155 0.00107 0.00080 0.00032 0.00080 0.00032 -0.00080 -0.00037 -0.00061 -0.00018 0.00072 -0.00011 0.00047 -0.00036 -0.00080 -0.00037 -0.00061 -0.00018 0.00072 -0.00011 0.00047 -0.00036 0.00028 0.00072 -0.00025 0.00019 0.00028 0.00072 -0.00025 0.00019 -0.00034 -0.00039 0.00049 0.00044 -0.00034 -0.00039 0.00049 0.00044 0.00039 0.00028 -0.00006 -0.00017 0.00039 0.00028 -0.00006 -0.00017 -0.00009 0.00002 -0.00004 0.00006 -0.00009 0.00002 -0.00004 0.00006 3.90774 3.90774 2.61633 2.83721 2.76882 2.83721 2.76882 2.88299 2.08147 2.88299 2.08147 2.71643 2.66214 2.71643 2.66214 2.64520 2.64520 2.68060 2.06889 2.68060 2.06889 2.68705 2.07021 2.68705 2.07021 2.67339 2.07018 2.67339 2.07018 2.06972 2.06972 1.92189 1.93050 2.43016 1.92189 1.93050 2.43016 1.93783 1.95239 1.76738 1.79973 2.01283 1.99953 1.93783 1.95239 1.76738 1.79973 2.01283 1.99953 1.86515 2.31628 2.10172 1.86515 2.31628 2.10172 1.90728 2.26634 2.10936 1.90728 2.26634 2.10936 2.06833 2.10994 2.10490 2.06833 2.10994 2.10490 2.07053 2.10979 2.10264 2.07053 2.10979 2.10264 2.11095 2.08622 2.08601 2.11095 2.08622 2.08601 2.10547 2.08864 2.08906 2.10547 2.08864 2.08906 3.09442 -0.01636 -0.01636 -3.12714 2.11379 0.02026 -2.17236 -1.07199 3.11767 0.92505 0.00482 3.13697 -3.09245 0.03970 2.11379 0.02026 -2.17236 -1.07199 3.11767 0.92505 0.00482 3.13697 -3.09245 0.03970 -2.10064 1.06301 -0.01716 -3.13670 2.18402 -0.93552 -2.10064 1.06301 -0.01716 -3.13670 2.18402 -0.93552 0.00839 3.13027 -3.12515 -0.00328 -3.13004 0.01799 0.00107 -3.13408 0.00839 3.13027 -3.12515 -0.00328 -3.13004 0.01799 0.00107 -3.13408 3.11985 -0.04404 0.00250 3.12179 3.11985 -0.04404 0.00250 3.12179 0.00181 -3.13644 3.13698 -0.00127 0.00181 -3.13644 3.13698 -0.00127 0.00038 3.13536 -3.11901 0.01597 0.00038 3.13536 -3.11901 0.01597 -0.00258 -3.13755 3.13567 0.00070 -0.00258 -3.13755 3.13567 0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000026 0.003746 0.000700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.149001e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 6 4 5 7 6 8 9 19 10 20 10 11 9 12 13 14 15 21 16 22 17 23 18 24 18 25 17 26 27 28 2.0681 2.0681 1.3847 1.5012 1.4652 1.5012 1.4652 1.5254 1.1015 1.5254 1.1015 1.4374 1.4088 1.4374 1.4088 1.3999 1.3999 1.4184 1.0948 1.4184 1.0948 1.4218 1.0955 1.4218 1.0955 1.4148 1.0955 1.4148 1.0955 1.0952 1.0952 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 5 3 3 6 1 1 1 3 3 9 2 2 2 4 4 10 3 3 10 4 4 9 5 5 8 6 6 7 7 7 15 8 8 16 9 9 17 10 10 18 11 11 18 12 12 17 13 13 16 14 14 15 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 7 7 6 8 8 3 9 19 9 19 19 4 10 20 10 20 20 10 11 11 9 12 12 8 13 13 7 14 14 15 21 21 16 22 22 17 23 23 18 24 24 18 25 25 17 26 26 16 27 27 15 28 28 110.1087 110.6017 139.2516 110.1087 110.6017 139.2516 111.0492 111.8859 101.2182 103.1309 115.3194 114.5629 111.0492 111.8859 101.2182 103.1309 115.3194 114.5629 106.8694 132.7115 120.4171 106.8694 132.7115 120.4171 109.2754 129.85 120.8623 109.2754 129.85 120.8623 118.5039 120.8787 120.616 118.5039 120.8787 120.616 118.6293 120.8691 120.4886 118.6293 120.8691 120.4886 120.953 119.542 119.5047 120.953 119.542 119.5047 120.6341 119.6845 119.6804 120.6341 119.6845 119.6804 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 3 8 8 8 3 3 6 6 1 1 3 3 19 19 2 2 4 4 20 20 3 3 11 11 3 3 10 10 4 4 12 12 4 4 9 9 5 5 8 8 6 6 7 7 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 9 9 9 9 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 18 18 18 18 17 17 17 6 8 6 8 1 9 19 1 9 19 10 11 10 11 2 10 20 2 10 20 9 12 9 12 8 13 8 13 8 13 7 14 7 14 7 14 6 14 6 14 15 21 15 21 5 13 5 13 16 22 16 22 17 23 17 23 18 24 18 24 18 25 18 25 17 26 17 26 16 27 16 27 15 28 15 28 14 28 14 28 13 27 13 177.2633 -0.939 -0.939 -179.1414 121.1839 1.1898 -124.4424 -61.3945 178.6114 52.9792 0.2484 179.7201 -177.165 2.3066 121.1839 1.1898 -124.4425 -61.3945 178.6114 52.9792 0.2484 179.7201 -177.165 2.3066 -120.4464 60.8444 -1.0291 -179.7382 125.0896 -53.6195 -120.4464 60.8445 -1.029 -179.7382 125.0896 -53.6195 0.5268 179.3723 -179.023 -0.1775 -179.3793 1.0371 0.0344 -179.5492 0.5268 179.3723 -179.023 -0.1775 -179.3793 1.0371 0.0344 -179.5492 178.7382 -2.565 0.1578 178.8546 178.7382 -2.565 0.1578 178.8546 0.1228 -179.6828 179.7075 -0.0981 0.1228 -179.6828 179.7075 -0.0981 -0.0003 179.6266 -178.7022 0.9247 -0.0003 179.6266 -178.7022 0.9247 -0.1424 -179.7693 179.6633 0.0364 -0.1424 -179.7693 179.6633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.97919999999976 AuxInfo=1/0/N:15,16,18,17,11,12,14,13,7,8,10,9,3,4,6,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28BrBrC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5s8;s6s7;s7;s8;s9;s10;s11;s12;s13s16;s14s15;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.864127 0.000000 2.872348 3.841017 0.000000 3.841019 2.872348 1.378852 0.000000 1.969042 5.021878 1.495802 2.374372 0.000000 5.021881 1.969040 2.374374 1.495803 3.721218 0.000000 3.664137 3.888985 1.456483 2.324750 2.761430 2.423863 0.000000 3.888988 3.664135 2.324751 1.456482 2.423863 2.761429 3.626259 0.000000 2.892596 4.852161 2.343007 2.321120 1.519724 3.813451 3.798829 1.438821 0.000000 4.852165 2.892596 2.321122 2.343008 3.813452 1.519725 1.438821 3.798829 4.455654 0.000000 3.948264 5.064757 2.602222 3.685264 3.516352 3.736907 1.384620 4.904937 4.827226 2.454619 0.000000 5.064759 3.948264 3.685265 2.602223 3.736906 3.516353 4.904938 1.384620 2.454618 4.827226 6.228924 0.000000 3.501108 5.968288 3.705618 3.636476 2.623770 5.103669 5.155257 2.449904 1.381522 5.832816 6.105763 2.850044 0.000000 5.968290 3.501108 3.636477 3.705618 5.103669 2.623771 2.449903 5.155256 5.832815 1.381522 2.850044 6.105764 7.211558 0.000000 5.268771 5.418121 3.816208 4.663981 4.890001 4.287377 2.395555 6.016612 6.126636 2.784673 1.407920 7.264898 7.443311 2.441724 0.000000 5.418124 5.268772 4.663983 3.816210 4.287377 4.890003 6.016614 2.395557 2.784673 6.126638 7.264899 1.407921 2.441724 7.443313 8.409619 0.000000 4.775729 6.128726 4.671899 4.209424 3.862384 5.532191 6.118241 2.781249 2.395711 6.540683 7.213745 2.439896 1.409449 7.912554 8.485793 1.394071 0.000000 6.128726 4.775728 4.209424 4.671899 5.532190 3.862385 2.781248 6.118240 6.540681 2.395710 2.439895 7.213745 7.912553 1.409449 1.394070 8.485794 8.785357 0.000000 2.514923 5.929977 2.189678 3.154636 1.111657 4.406310 3.186008 3.204026 2.204682 4.347650 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1.61195 -1.42973 -0.80672 1.08136 -0.05476 0.15813 -1.75966 -1.90459 -0.17878 -0.29421 -0.04488 0.02832 0.05635 0.08633 0.04896 -0.03120 -0.00313 -0.05059 -0.05458 0.01450 -0.02158 -0.00706 0.05905 -0.03863 -0.01524 -0.05029 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 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 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 1.21455 0.77641 1.36777 1.21074 1.07394 0.55313 0.40340 0.28699 0.02867 0.02582 0.02138 1.21455 0.77641 1.36777 1.21074 1.07394 0.55313 0.40340 0.28699 0.02867 0.02582 0.02138 1.17435 0.81366 0.75497 0.39008 0.91397 0.90594 0.78081 -0.06470 -0.07840 0.21693 1.17435 0.81366 0.75497 0.39008 0.91397 0.90594 0.78081 -0.06470 -0.07840 0.21693 1.17437 0.81393 0.70454 0.94662 0.90275 0.87606 0.82338 0.21023 0.16142 0.21976 1.17437 0.81393 0.70454 0.94663 0.90275 0.87606 0.82338 0.21023 0.16142 0.21976 1.17432 0.81369 0.75512 0.45224 0.91660 0.92579 0.78429 -0.05178 -0.19327 0.19817 1.17432 0.81369 0.75512 0.45224 0.91660 0.92579 0.78429 -0.05178 -0.19327 0.19817 1.17436 0.81372 0.75432 0.38397 0.91801 0.88986 0.79080 -0.12319 -0.18190 0.21751 1.17436 0.81372 0.75432 0.38397 0.91801 0.88986 0.79080 -0.12319 -0.18190 0.21751 1.17432 0.81398 0.75076 0.54906 0.92312 0.95083 0.76628 0.07010 0.18027 0.23811 1.17432 0.81398 0.75076 0.54906 0.92312 0.95083 0.76628 0.07010 0.18027 0.23811 1.17433 0.81397 0.75099 0.56414 0.92805 0.95107 0.75897 0.04510 0.19260 0.22522 1.17433 0.81397 0.75099 0.56414 0.92805 0.95107 0.75897 0.04510 0.19260 0.22522 1.17439 0.81411 0.75628 0.51519 0.93058 0.93377 0.75279 0.06213 0.05501 0.24046 1.17439 0.81411 0.75628 0.51519 0.93058 0.93377 0.75279 0.06213 0.05501 0.24046 1.17438 0.81413 0.75561 0.51234 0.94145 0.91814 0.76132 0.14980 -0.03351 0.24421 1.17438 0.81413 0.75561 0.51234 0.94145 0.91814 0.76132 0.14980 -0.03351 0.24421 0.50147 0.17451 0.50147 0.17452 0.51723 0.22203 0.51723 0.22203 0.51767 0.22429 0.51767 0.22429 0.51836 0.24798 0.51836 0.24798 0.51826 0.24822 0.51826 0.24822 0.0000 0.0000 2.5685 2.5685 -104.5795 -117.3472 -127.7009 -1.4650 0.0001 0.0000 11.9630 -0.8047 -11.1584 -1.4650 0.0001 0.0000 -0.0015 -0.0014 58.4499 -0.0006 -0.0004 23.2547 -0.0005 -0.0004 34.4115 5.4959 -4039.5915 -2376.4681 -492.4217 -122.5044 -0.0026 -143.4005 -0.0022 -0.0058 -0.0020 -1067.5096 -966.5375 -457.4769 -0.0002 -0.0016 -24.6844 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:15,16,18,17,11,12,14,13,7,8,10,9,3,4,6,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28BrBrC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5s8;s6s7;s7;s8;s9;s10;s11;s12;s13s16;s14s15;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.006779 0.000000 2.959895 3.926035 0.000000 3.926035 2.959895 1.384669 0.000000 2.068094 5.104030 1.501242 2.366511 0.000000 5.104030 2.068094 2.366511 1.501242 3.713000 0.000000 3.757936 3.979977 1.465210 2.343483 2.780896 2.416771 0.000000 3.979977 3.757936 2.343483 1.465210 2.416771 2.780896 3.655102 0.000000 2.992637 4.950226 2.370899 2.331391 1.525433 3.829272 3.835475 1.437422 0.000000 4.950226 2.992637 2.331391 2.370899 3.829272 1.525433 1.437422 3.835475 4.493740 0.000000 4.047716 5.178911 2.632855 3.727136 3.558794 3.754018 1.408813 4.955741 4.884616 2.470116 0.000000 5.178911 4.047716 3.727136 2.632855 3.754018 3.558794 4.955741 1.408813 2.470116 4.884616 6.303026 0.000000 3.609094 6.086946 3.751214 3.666009 2.650126 5.139885 5.209656 2.467831 1.399856 5.889525 6.179286 2.868818 0.000000 6.086946 3.609095 3.666009 3.751214 5.139885 2.650126 2.467831 5.209656 5.889525 1.399856 2.868818 6.179286 7.286699 0.000000 5.380088 5.544162 3.857495 4.719879 4.941808 4.320561 2.429787 6.080576 6.194948 2.813466 1.418408 7.351775 7.527971 2.464373 0.000000 5.544162 5.380088 4.719879 3.857495 4.320561 4.941808 6.080576 2.429787 2.813466 6.194948 7.351775 1.418408 2.464373 7.527971 8.508279 0.000000 4.895657 6.258603 4.732535 4.256134 3.899500 5.588787 6.187624 2.818503 2.426607 6.614919 7.303117 2.465315 1.421806 8.004560 8.587236 1.414786 0.000000 6.258603 4.895657 4.256134 4.732535 5.588787 3.899500 2.818503 6.187624 6.614919 2.426607 2.465315 7.303117 8.004560 1.421806 1.414786 8.587236 8.893407 0.000000 2.525219 6.036585 2.209408 3.184515 1.101520 4.430598 3.203154 3.232413 2.221994 4.375631 3.690066 4.499526 3.029470 5.592332 5.075784 4.935162 4.349924 5.873489 0.000000 6.036585 2.525219 3.184515 2.209409 4.430598 1.101520 3.232413 3.203154 4.375631 2.221994 4.499526 3.690067 5.592332 3.029470 4.935162 5.075784 5.873489 4.349924 5.016566 0.000000 3.583397 6.035615 2.967768 4.264771 3.432561 4.598903 2.183227 5.286850 4.909637 3.468485 1.094795 6.686054 6.072830 3.963597 2.189099 7.579154 7.323513 3.457712 3.354436 5.370327 0.000000 6.035616 3.583397 4.264771 2.967768 4.598903 3.432561 5.286850 2.183227 3.468485 4.909637 6.686054 1.094796 3.963597 6.072830 7.579154 2.189099 3.457712 7.323512 5.370327 3.354436 7.216267 0.000000 3.473888 7.018034 4.303491 4.504992 2.948819 6.004253 5.702805 3.465956 2.175627 6.573990 6.481014 3.964167 1.095494 7.949932 7.880091 3.457304 2.191384 8.520460 3.059266 6.513706 6.188756 5.058905 0.000000 7.018034 3.473888 4.504992 4.303491 6.004253 2.948819 3.465956 5.702805 6.573990 2.175627 3.964167 6.481014 7.949932 1.095494 3.457304 7.880091 8.520460 2.191384 6.513706 3.059266 5.058905 6.188756 8.700960 0.000000 5.924383 6.592749 4.787357 5.753716 5.712621 5.414878 3.423794 7.072575 7.062593 3.908845 2.178132 8.377503 8.348369 3.451714 1.095486 9.489830 9.480504 2.174471 5.725252 6.016678 2.516135 8.647038 8.599086 4.355536 0.000000 6.592749 5.924383 5.753716 4.787357 5.414878 5.712621 7.072575 3.423794 3.908845 7.062593 8.377503 2.178132 3.451714 8.348369 9.489830 1.095486 2.174471 9.480504 6.016677 5.725252 8.647039 2.516135 4.355536 8.599086 10.493956 0.000000 5.612696 7.288838 5.770805 5.349339 4.816848 6.681533 7.233218 3.913658 3.419951 7.704178 8.300620 3.452251 2.182522 9.095857 9.613032 2.176163 1.095234 9.964746 5.157543 6.941150 8.247688 4.355591 2.520066 9.615283 10.477541 2.496626 0.000000 7.288838 5.612696 5.349339 5.770805 6.681533 4.816848 3.913658 7.233218 7.704178 3.419951 3.452251 8.300620 9.095857 2.182522 2.176163 9.613032 9.964746 1.095234 6.941150 5.157543 4.355591 8.247688 9.615283 2.520066 2.496626 10.477541 11.040742 0.000000 0.3072255 0.2279074 0.1495593 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= 199 199 199 199 199 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8001 NPrTT= 40281 LenC2= 7392 LenP2D= 24991. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 3.07D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -641.396202716770 -641.465857464095 -0.069654747325 -641.599565282806 -0.133707818711 -641.597132579457 0.002432703349 -641.608928689258 -0.011796109801 -641.611114523340 -0.002185834082 -641.611148002313 -0.000033478973 -641.611150829694 -0.000002827381 -641.611151610676 -0.000000780982 -641.611151640810 -0.000000030134 -641.611151648094 -0.000000007285 -641.611151648210 -0.000000000116 -641.611151648231 -0.000000000021 -641.611151648243 -0.000000000012 -641.611151648 14 6.212775269052e+02 -3.716889882843e+03 1.334964412813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522810. IVT= 143442 IEndB= 143442 NGot= 402653184 MDV= 192312987 LenX= 192312987 LenY= 192271742 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.77339678e-06 1.52130454e-07 1.01054046e+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 26 27 28 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 0.001736387 -0.016510330 -0.016925149 -0.001736331 0.016510569 -0.016925304 0.006264649 0.003150288 0.001348386 -0.006263555 -0.003149370 0.001347576 -0.000972120 0.009379691 0.018840503 0.000971615 -0.009380699 0.018841587 -0.011666687 0.013432755 0.000199235 0.011665864 -0.013433111 0.000198725 0.005974499 0.005241812 0.001638970 -0.005975312 -0.005241934 0.001638298 0.005633742 -0.011292085 0.000126043 -0.005634319 0.011293050 0.000126526 -0.004216296 -0.006427426 0.001041794 0.004216601 0.006427683 0.001041926 0.004139115 -0.012460082 -0.000128780 -0.004137909 0.012459169 -0.000128986 -0.011730061 -0.007637198 -0.000100013 0.011729979 0.007637799 -0.000099871 -0.000169602 0.001119974 -0.005685863 0.000169953 -0.001119874 -0.005686204 -0.000672555 -0.004299114 0.000121635 0.000672487 0.004298216 0.000121648 -0.001162095 -0.004512559 -0.000233935 0.001162087 0.004512435 -0.000233852 0.003316718 -0.002315416 -0.000131920 -0.003317095 0.002315689 -0.000131966 -0.004189576 -0.000372280 -0.000110449 0.004189816 0.000372347 -0.000110557 0.018841587 0.007130763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -641.619402802674 -641.619479494969 -0.000076692295 -641.619479629698 -0.000000134730 -641.619481392078 -0.000001762380 -641.619481537965 -0.000000145887 -641.619481566994 -0.000000029029 -641.619481569953 -0.000000002959 -641.619481570103 -0.000000000150 -641.619481570191 -0.000000000088 -641.619481570190 0.000000000001 -641.619481570 10 6.205930210325e+02 -3.690015767743e+03 1.321864367769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522810. IVT= 143442 IEndB= 143442 NGot= 402653184 MDV= 192312987 LenX= 192312987 LenY= 192271742 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= 20503 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 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 -9.980364 -9.980358 -9.935038 -9.934636 -9.932288 -9.932285 -9.931173 -9.931164 -9.921124 -9.921118 -9.919349 -9.919341 -9.918918 -9.918918 -9.918142 -9.918139 -0.846063 -0.804401 -0.767718 -0.760261 -0.733200 -0.712279 -0.694735 -0.693628 -0.652845 -0.652751 -0.608711 -0.585477 -0.552884 -0.533596 -0.525850 -0.509058 -0.469021 -0.461128 -0.443213 -0.429509 -0.420084 -0.406772 -0.403020 -0.394816 -0.391450 -0.385637 -0.371847 -0.365870 -0.351477 -0.337820 -0.328019 -0.324586 -0.323692 -0.311893 -0.310422 -0.288229 -0.256208 -0.250595 -0.247259 -0.246355 -0.245143 -0.235069 -0.233509 -0.194646 -0.123309 -0.083806 -0.066361 -0.037992 -0.029592 -0.017831 0.013618 0.037685 0.038996 0.045109 0.050499 0.061266 0.063906 0.087255 0.090428 0.105920 0.105933 0.110500 0.119445 0.124079 0.126076 0.136025 0.138027 0.151445 0.151999 0.164328 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22.681642 22.702152 22.717904 22.766171 22.789281 22.819706 15.957729 15.958342 15.951002 15.952223 15.952204 15.952498 15.952327 15.953361 15.953998 15.954704 15.955088 15.956025 15.954916 15.954954 15.956063 15.956397 1.419012 1.428381 1.455480 1.068924 0.778302 1.324370 1.449545 1.552893 1.469002 1.688475 1.496553 1.495999 1.416006 1.528611 1.521514 1.215103 1.178027 1.103507 1.370492 1.368446 0.982398 1.340485 1.322058 1.167989 1.297034 1.355540 1.055607 1.376265 1.354383 0.955132 1.079197 1.434909 1.383515 1.373204 1.435900 1.031394 0.931338 0.870881 0.997345 0.749637 0.751340 1.092511 1.075995 1.281978 1.303321 1.374874 1.389601 1.408788 1.470528 1.447097 1.205135 0.374441 0.465701 0.302739 0.376742 0.464885 0.741211 1.162917 1.342624 1.342256 1.667965 1.291581 1.274142 1.133999 1.286162 1.124337 1.110015 1.341779 1.228332 1.393757 1.366056 1.676249 1.555013 1.532907 1.149736 1.034723 1.092387 1.442591 1.520661 1.583860 1.344566 1.399701 1.274762 1.384758 1.604342 1.008301 1.694845 1.371547 1.347485 1.369158 1.592400 1.541101 1.792229 2.040192 1.477385 1.761566 1.648245 1.541973 1.522662 1.535555 1.518962 2.326551 1.642650 1.801959 1.857181 1.455026 1.499553 1.254617 2.203339 1.722363 1.926537 1.832660 1.269178 1.784368 1.719289 1.661993 1.598513 1.356721 1.662175 1.575832 1.763821 1.503533 2.002846 1.596958 2.456055 2.067206 1.940049 2.467055 2.796865 2.554369 3.103142 2.754591 2.085859 1.864078 2.081903 1.996869 2.779858 2.370754 2.821868 2.365096 2.356772 2.647875 2.288447 2.884834 2.916641 2.907418 2.896164 3.000817 2.816565 2.981696 2.922616 3.001346 3.059078 2.851171 2.585959 2.550700 2.883122 2.959332 2.588732 2.667128 3.012391 3.202436 2.716503 2.892453 2.929521 2.923384 2.876263 2.886914 3.104718 3.196873 57.401244 57.408095 57.410100 57.413591 57.414134 57.406018 57.404887 57.403423 57.398340 57.395004 57.392093 57.393349 57.400166 57.385577 57.382832 57.390573 6.205930210325D+02 PT1650.800S 2018-03-19T22:15:34.000+01:00 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 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 0.037214 0.037214 0.192373 0.192373 -0.833071 -0.833071 0.224828 0.224827 0.362543 0.362544 -0.416836 -0.416835 -0.404451 -0.404452 -0.234715 -0.234715 -0.237863 -0.237863 0.324019 0.324018 0.260739 0.260738 0.258043 0.258043 0.233666 0.233666 0.233512 0.233512 0.00000 -9.93228 -9.93117 -9.93116 -9.92112 -9.92112 -9.91935 -9.91934 -9.91892 -9.91892 -9.91814 -9.91814 -0.84606 -0.80440 -0.76772 -0.76026 -0.73320 -0.71228 -0.69474 -0.69363 -0.65285 -0.65275 -0.60871 -0.58548 -0.55288 -0.53360 -0.52585 -0.50906 -0.46902 -0.46113 -0.44321 -0.42951 -0.42008 -0.40677 -0.40302 -0.39482 -0.39145 -0.38564 -0.37185 -0.36587 -0.35148 -0.33782 -0.32802 -0.32459 -0.32369 -0.31189 -0.31042 -0.28823 -0.25621 -0.25060 -0.24726 -0.24635 -0.24514 -0.23507 -0.23351 -0.19465 -0.12331 -0.08381 -0.06636 -0.03799 -0.02959 -0.01783 0.01362 0.03768 0.03900 0.04511 0.05050 0.06127 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22.66211 22.68164 22.70215 22.71790 22.76617 22.78928 22.81971 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 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 -9.98036 -9.98036 -9.93504 -9.93464 -9.93229 -9.93228 -9.93117 -9.93116 -9.92112 -9.92112 -9.91935 -9.91934 -9.91892 -9.91892 -9.91814 -9.91814 -0.84606 -0.80440 -0.76772 -0.76026 -0.73320 -0.71228 -0.69474 -0.69363 -0.65285 -0.65275 -0.60871 -0.58548 -0.55288 -0.53360 -0.52585 -0.50906 -0.46902 -0.46113 -0.44321 -0.42951 -0.42008 -0.40677 -0.40302 -0.39482 -0.39145 -0.38564 -0.37185 -0.36587 -0.35148 -0.33782 -0.32802 -0.32459 -0.32369 -0.31189 -0.31042 -0.28823 -0.25621 -0.25060 -0.24726 -0.24635 -0.24514 -0.23507 -0.23351 -0.19465 -0.12331 -0.08381 -0.06636 -0.03799 -0.02959 -0.01783 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-0.17647 -0.95031 0.54859 0.11988 0.02346 -0.43962 -0.24606 -0.03311 -0.09821 -1.15952 -1.57114 -1.23132 1.12690 -1.51721 0.07590 -1.44479 1.26732 -0.18488 0.29855 0.37039 0.24766 -0.28054 -0.45554 0.56630 -0.90001 0.10129 0.38650 0.64242 -0.14941 0.10928 -0.00379 0.10375 0.52235 -0.39037 0.08449 -2.06803 -1.60422 0.14015 1.02289 1.81732 1.39403 1.31010 -1.37634 -0.76786 1.00287 -0.29590 0.18169 -1.75123 -1.91446 0.18183 0.28867 -0.04372 0.03229 0.05747 0.07973 0.04770 -0.03289 0.00413 -0.03839 -0.05256 0.02256 -0.02045 0.00975 0.06813 -0.04033 -0.01519 -0.04966 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 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 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 1.21645 0.77254 1.36093 1.19537 1.07958 0.56481 0.42001 0.31789 0.03045 0.02570 0.02231 1.21645 0.77254 1.36093 1.19536 1.07958 0.56481 0.42001 0.31789 0.03045 0.02570 0.02231 1.17437 0.81369 0.75465 0.41021 0.91049 0.90312 0.77853 -0.07079 -0.08129 0.21517 1.17437 0.81369 0.75465 0.41021 0.91049 0.90312 0.77853 -0.07079 -0.08129 0.21517 1.17446 0.81391 0.71207 0.92093 0.89576 0.87147 0.79358 0.21315 0.17197 0.23082 1.17446 0.81391 0.71207 0.92093 0.89576 0.87147 0.79358 0.21315 0.17197 0.23082 1.17434 0.81372 0.75345 0.47471 0.90794 0.92176 0.78152 -0.05686 -0.19661 0.20226 1.17434 0.81372 0.75345 0.47471 0.90794 0.92176 0.78152 -0.05686 -0.19661 0.20226 1.17437 0.81376 0.75300 0.41170 0.91159 0.88779 0.79101 -0.11892 -0.18774 0.21618 1.17437 0.81376 0.75300 0.41170 0.91159 0.88779 0.79101 -0.11892 -0.18774 0.21618 1.17436 0.81400 0.75087 0.56182 0.91358 0.94403 0.76005 0.06611 0.17729 0.24093 1.17436 0.81400 0.75087 0.56182 0.91358 0.94403 0.76005 0.06611 0.17729 0.24093 1.17437 0.81400 0.75107 0.57714 0.91801 0.94680 0.75256 0.04695 0.18509 0.22822 1.17437 0.81400 0.75107 0.57714 0.91801 0.94680 0.75256 0.04695 0.18509 0.22822 1.17443 0.81413 0.75665 0.52647 0.92519 0.92612 0.74691 0.05929 0.05442 0.24352 1.17443 0.81413 0.75665 0.52647 0.92519 0.92612 0.74691 0.05929 0.05442 0.24352 1.17441 0.81416 0.75559 0.52714 0.93660 0.90882 0.75592 0.14418 -0.02780 0.24762 1.17441 0.81416 0.75559 0.52714 0.93660 0.90882 0.75592 0.14418 -0.02780 0.24762 0.50543 0.16732 0.50543 0.16732 0.51401 0.22892 0.51401 0.22892 0.51420 0.23100 0.51420 0.23100 0.51539 0.25323 0.51539 0.25323 0.51519 0.25303 0.51519 0.25303 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 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 -0.006044 -0.006044 0.191854 0.191854 -0.798121 -0.798121 0.223759 0.223759 0.347274 0.347274 -0.403035 -0.403035 -0.394203 -0.394203 -0.227131 -0.227131 -0.236632 -0.236632 0.327246 0.327246 0.257064 0.257064 0.254805 0.254805 0.231380 0.231380 0.231783 0.231783 0.00000 -2.85387480e-06 -2.71162451e-06 1.19596398e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 3.0398 3.0398 -102.2999 -118.6371 -129.2928 -2.1957 0.0001 0.0000 14.4434 -1.8938 -12.5495 -2.1957 0.0001 0.0000 -0.0014 -0.0016 67.9479 -0.0006 -0.0005 30.4918 -0.0005 -0.0004 40.9325 6.2241 -4067.1067 -2475.4837 -548.2364 -134.5867 -0.0026 -153.6532 -0.0021 -0.0059 -0.0019 -1094.6776 -999.0419 -485.6262 -0.0002 -0.0015 -27.6252 0 -641.6194816 3.244E-9 7.115E-5 10.7382933,-1.4080282,-9.3302651,-1.6324754,0.0000546,0.0000232 C01 [X(C16H10Br2)] -0.0000029 -0.0000027 1.195964 @ -0.000004438 0.000051285 0.000007319 0.000004438 -0.000051293 0.000007325 0.000010942 0.000245513 0.000017446 -0.000010941 -0.000245524 0.000017463 0.000051223 -0.000236457 0.000010360 -0.000051221 0.000236471 0.000010359 0.000019161 -0.000061223 -0.000023636 -0.000019155 0.000061240 -0.000023648 -0.000099444 0.000033453 0.000012623 0.000099432 -0.000033459 0.000012617 -0.000111861 0.000024967 -0.000045645 0.000111864 -0.000024968 -0.000045651 0.000142322 -0.000039247 -0.000025673 -0.000142317 0.000039246 -0.000025688 0.000090260 0.000071224 0.000013712 -0.000090256 -0.000071232 0.000013714 -0.000045935 0.000121535 0.000012519 0.000045930 -0.000121530 0.000012521 -0.000012644 0.000043207 -0.000005027 0.000012642 -0.000043208 -0.000005027 0.000026515 -0.000018345 0.000016900 -0.000026517 0.000018342 0.000016899 -0.000033822 -0.000002419 0.000010427 0.000033823 0.000002419 0.000010428 -0.000014852 -0.000024543 -0.000000538 0.000014851 0.000024545 -0.000000536 0.000000608 -0.000033659 -0.000000781 -0.000000607 0.000033660 -0.000000781 351.97919999999976 AuxInfo=1/0/N:15,16,18,17,11,12,14,13,7,8,10,9,3,4,6,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28BrBrC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5s8;s6s7;s7;s8;s9;s10;s11;s12;s13s16;s14s15;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000275886 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C16H10Br2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.97919999999976 0 1 AuxInfo=1/0/N:15,16,18,17,11,12,14,13,7,8,10,9,3,4,6,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28BrBrC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5s8;s6s7;s7;s8;s9;s10;s11;s12;s13s16;s14s15;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7064.inp" -scrdir="/scratch/" chk=000275886-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 000275886 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 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 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 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 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| 0.000319 0.000092 0.017349 0.005341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.954951e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1105.9389536821 202 462 202 60 60 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 28 28 28 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 0 351.97919999999976 AuxInfo=1/0/N:15,16,18,17,11,12,14,13,7,8,10,9,3,4,6,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28BrBrC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5s8;s6s7;s7;s8;s9;s10;s11;s12;s13s16;s14s15;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.006778 0.000000 2.959895 3.926034 0.000000 3.926034 2.959895 1.384668 0.000000 2.068094 5.104029 1.501242 2.366511 0.000000 5.104030 2.068094 2.366511 1.501242 3.712999 0.000000 3.757935 3.979976 1.465209 2.343483 2.780895 2.416772 0.000000 3.979976 3.757934 2.343483 1.465209 2.416771 2.780895 3.655102 0.000000 2.992636 4.950226 2.370898 2.331390 1.525432 3.829272 3.835474 1.437423 0.000000 4.950226 2.992637 2.331390 2.370899 3.829272 1.525432 1.437423 3.835474 4.493740 0.000000 4.047716 5.178910 2.632855 3.727136 3.558793 3.754018 1.408813 4.955741 4.884616 2.470116 0.000000 5.178910 4.047716 3.727136 2.632855 3.754018 3.558794 4.955741 1.408813 2.470116 4.884616 6.303026 0.000000 3.609094 6.086946 3.751214 3.666009 2.650127 5.139884 5.209656 2.467831 1.399857 5.889525 6.179287 2.868817 0.000000 6.086946 3.609095 3.666008 3.751213 5.139884 2.650126 2.467831 5.209655 5.889524 1.399856 2.868817 6.179286 7.286699 0.000000 5.380088 5.544162 3.857495 4.719879 4.941808 4.320562 2.429787 6.080575 6.194947 2.813467 1.418408 7.351775 7.527971 2.464373 0.000000 5.544161 5.380088 4.719879 3.857495 4.320561 4.941808 6.080575 2.429787 2.813466 6.194947 7.351775 1.418408 2.464372 7.527970 8.508279 0.000000 4.895656 6.258603 4.732535 4.256134 3.899501 5.588787 6.187624 2.818504 2.426608 6.614919 7.303118 2.465315 1.421805 8.004560 8.587236 1.414786 0.000000 6.258602 4.895657 4.256133 4.732535 5.588786 3.899501 2.818503 6.187623 6.614918 2.426607 2.465314 7.303117 8.004560 1.421806 1.414786 8.587235 8.893407 0.000000 2.525219 6.036584 2.209409 3.184514 1.101520 4.430597 3.203154 3.232413 2.221994 4.375631 3.690067 4.499526 3.029470 5.592332 5.075784 4.935162 4.349924 5.873488 0.000000 6.036585 2.525219 3.184515 2.209409 4.430598 1.101520 3.232414 3.203154 4.375631 2.221994 4.499526 3.690067 5.592333 3.029469 4.935163 5.075784 5.873489 4.349924 5.016566 0.000000 3.583397 6.035615 2.967768 4.264771 3.432561 4.598903 2.183227 5.286850 4.909637 3.468486 1.094796 6.686054 6.072831 3.963596 2.189098 7.579154 7.323513 3.457711 3.354437 5.370327 0.000000 6.035615 3.583397 4.264771 2.967768 4.598903 3.432561 5.286850 2.183227 3.468486 4.909637 6.686054 1.094795 3.963596 6.072830 7.579154 2.189099 3.457712 7.323513 5.370326 3.354436 7.216267 0.000000 3.473887 7.018033 4.303490 4.504991 2.948819 6.004252 5.702805 3.465956 2.175626 6.573990 6.481014 3.964166 1.095494 7.949931 7.880090 3.457303 2.191384 8.520459 3.059266 6.513706 6.188756 5.058904 0.000000 7.018033 3.473888 4.504992 4.303491 6.004252 2.948819 3.465956 5.702805 6.573990 2.175626 3.964166 6.481014 7.949931 1.095494 3.457304 7.880090 8.520460 2.191385 6.513706 3.059266 5.058904 6.188756 8.700959 0.000000 5.924383 6.592749 4.787357 5.753716 5.712620 5.414878 3.423794 7.072574 7.062592 3.908845 2.178131 8.377503 8.348369 3.451714 1.095486 9.489830 9.480504 2.174471 5.725252 6.016677 2.516134 8.647039 8.599085 4.355536 0.000000 6.592748 5.924382 5.753716 4.787357 5.414878 5.712620 7.072574 3.423794 3.908845 7.062592 8.377503 2.178131 3.451714 8.348368 9.489830 1.095486 2.174472 9.480503 6.016677 5.725252 8.647038 2.516134 4.355536 8.599085 10.493956 0.000000 5.612695 7.288838 5.770805 5.349339 4.816848 6.681532 7.233217 3.913659 3.419951 7.704177 8.300620 3.452250 2.182521 9.095857 9.613032 2.176163 1.095233 9.964745 5.157542 6.941150 8.247688 4.355591 2.520065 9.615282 10.477540 2.496627 0.000000 7.288838 5.612697 5.349339 5.770805 6.681532 4.816849 3.913659 7.233217 7.704177 3.419951 3.452250 8.300620 9.095858 2.182522 2.176163 9.613032 9.964746 1.095234 6.941150 5.157543 4.355590 8.247688 9.615282 2.520066 2.496626 10.477540 11.040742 0.000000 C16H10Br2 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 0 351.97919999999976 AuxInfo=1/0/N:15,16,18,17,11,12,14,13,7,8,10,9,3,4,6,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28BrBrC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5s8;s6s7;s7;s8;s9;s10;s11;s12;s13s16;s14s15;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3072256 0.2279074 0.1495593 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= 8001 NPrTT= 40281 LenC2= 7392 LenP2D= 24991. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 3.07D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -641.424426678923 -641.494568814411 -0.070142135487 -641.604004956412 -0.109436142002 -641.603294755787 0.000710200626 -641.615393287646 -0.012098531859 -641.619324835359 -0.003931547713 -641.619389303913 -0.000064468554 -641.619392461533 -0.000003157620 -641.619394072266 -0.000001610734 -641.619394102954 -0.000000030688 -641.619394118559 -0.000000015605 -641.619394118651 -0.000000000092 -641.619394118633 0.000000000018 -641.619394118650 -0.000000000017 -641.619394119 14 6.205934377617e+02 -3.690016629613e+03 1.321864844050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523138. IVT= 143770 IEndB= 143770 NGot= 402653184 MDV= 192312659 LenX= 192312659 LenY= 192271414 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652698 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387968. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 85 vectors produced by pass 0 Test12= 9.79D-15 1.15D-09 XBig12= 8.20D+02 1.55D+01. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.79D-15 1.15D-09 XBig12= 2.33D+02 3.35D+00. 84 vectors produced by pass 2 Test12= 9.79D-15 1.15D-09 XBig12= 1.40D+00 1.68D-01. 84 vectors produced by pass 3 Test12= 9.79D-15 1.15D-09 XBig12= 4.37D-04 1.93D-03. 75 vectors produced by pass 4 Test12= 9.79D-15 1.15D-09 XBig12= 1.53D-07 3.95D-05. 9 vectors produced by pass 5 Test12= 9.79D-15 1.15D-09 XBig12= 1.98D-11 4.68D-07. 3 vectors produced by pass 6 Test12= 9.79D-15 1.15D-09 XBig12= 4.11D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 424 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.086 41.274 262.469 -0.001 0.005 113.546 533.897 86.435 608.232 0.001 0.000 202.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1968.500S 2018-03-19T22:23:56.000+01:00 -9.98036 -9.98036 -9.93503 -9.93463 -9.93228 -9.93228 -9.93116 -9.93116 -9.92111 -9.92111 -9.91934 -9.91933 -9.91891 -9.91891 -9.91813 -9.91813 -0.84606 -0.80439 -0.76771 -0.76026 -0.73320 -0.71228 -0.69473 -0.69363 -0.65284 -0.65275 -0.60871 -0.58547 -0.55288 -0.53359 -0.52585 -0.50905 -0.46902 -0.46111 -0.44321 -0.42950 -0.42008 -0.40677 -0.40302 -0.39482 -0.39145 -0.38564 -0.37185 -0.36587 -0.35147 -0.33781 -0.32801 -0.32458 -0.32369 -0.31189 -0.31042 -0.28822 -0.25621 -0.25059 -0.24726 -0.24636 -0.24515 -0.23507 -0.23351 -0.19464 -0.12331 -0.08381 -0.06636 -0.03799 -0.02959 -0.01783 0.01362 0.03782 0.03913 0.04510 0.05051 0.06137 0.06391 0.08733 0.09045 0.10594 0.10595 0.11051 0.11947 0.12408 0.12609 0.13603 0.13805 0.15145 0.15200 0.16435 0.16959 0.18071 0.18593 0.20054 0.21153 0.22096 0.22194 0.24171 0.24260 0.25798 0.25943 0.26816 0.27037 0.27647 0.29075 0.29445 0.29909 0.30751 0.30967 0.32174 0.32674 0.33320 0.34533 0.34972 0.35027 0.35471 0.35865 0.37451 0.37627 0.37709 0.38096 0.38377 0.38647 0.39756 0.40445 0.40454 0.41045 0.41926 0.42210 0.42333 0.43147 0.43982 0.44357 0.45200 0.45516 0.46412 0.47304 0.47451 0.49853 0.51662 0.52408 0.52498 0.53290 0.53981 0.54732 0.56342 0.57456 0.58480 0.59947 0.60280 0.61494 0.61985 0.63873 0.64286 0.67265 0.67532 0.71341 0.72583 0.73189 0.74495 0.78675 0.85457 0.87841 0.91392 0.92327 0.92883 0.94626 0.96587 0.98656 0.98818 0.99893 1.00929 1.02512 1.06318 1.12731 1.13392 1.15925 1.16385 1.18254 1.18430 1.22015 1.25055 1.28892 1.30497 1.32420 1.33969 1.44742 1.46217 6.52695 6.72972 22.26833 22.43109 22.47747 22.53411 22.56887 22.57267 22.58373 22.59756 22.64582 22.66212 22.68165 22.70216 22.71791 22.76618 22.78929 22.81971 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 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 -0.006066 -0.006066 0.191980 0.191980 -0.798156 -0.798156 0.223756 0.223756 0.347443 0.347444 -0.403095 -0.403096 -0.394306 -0.394307 -0.227124 -0.227123 -0.236670 -0.236669 0.327236 0.327236 0.257050 0.257051 0.254790 0.254790 0.231366 0.231366 0.231795 0.231794 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 -0.006066 -0.006066 0.191980 0.191980 -0.470920 -0.470920 0.223756 0.223756 0.347443 0.347444 -0.146045 -0.146045 -0.139516 -0.139517 0.004243 0.004243 -0.004875 -0.004875 0.00000 3.42041922e-06 -2.03745470e-06 -1.19617607e+00 2.88085600e+02 4.12736111e+01 2.62469115e+02 -9.26648804e-04 5.38328465e-03 1.13545932e+02 -9.4666 -5.4663 -3.9888 -0.0006 -0.0005 -0.0002 31.0880 52.5998 77.5662 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0878 52.5980 77.5660 81.1719 86.1742 128.9991 138.2539 195.8728 222.9593 236.4185 306.3689 349.7734 391.7991 402.4034 420.9798 440.0245 517.0145 557.2986 561.7011 579.0884 605.2589 627.1607 643.5732 666.3949 722.2118 757.4863 763.1879 769.0892 782.4656 783.8026 786.7930 834.9120 881.3173 887.3755 894.4804 951.7778 952.4531 989.8642 990.0373 1012.3562 1019.5784 1033.5609 1066.1667 1101.6831 1105.1848 1113.6723 1114.1589 1153.1405 1160.5298 1173.0899 1179.4755 1183.5035 1196.4980 1275.8440 1284.2172 1322.5729 1378.3574 1399.7089 1411.0707 1442.3722 1451.6953 1465.6319 1484.5307 1539.7283 1593.1414 1596.8898 1612.2021 1620.9969 3075.4355 3075.5932 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