Gaussian 09 GINC-KIMIK2024 CBGUSER 000289886 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 235.46399999999988 0 1 AuxInfo=1/0/N:10,11,12,6,8,5,3,9,7,4,1,2/E:(1,2,3)/rA:30BrClCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s6;s1s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15353.inp" -scrdir="/scratch/" chk=000289886.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 000289886 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 79 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 9 7 4 5 6 13 10 11 12 7 14 15 8 16 17 9 18 9 19 20 21 22 23 24 25 26 27 28 29 30 1.9987 1.8182 1.565 1.5422 1.5415 1.1197 1.543 1.5386 1.5428 1.5233 1.1093 1.112 1.5329 1.107 1.1085 1.5281 1.117 1.523 1.1085 1.1135 1.1151 1.0949 1.0951 1.0945 1.0948 1.0951 1.095 1.0949 1.0951 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 5 5 6 3 3 3 10 10 11 3 3 3 7 7 14 3 3 3 8 8 16 2 2 2 5 5 9 6 6 6 9 9 19 1 1 1 7 7 8 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 6 13 6 13 13 10 11 12 11 12 12 7 14 15 14 15 15 8 16 17 16 17 17 5 9 18 9 18 18 9 19 20 19 20 20 7 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 111.9931 112.3259 106.993 109.2978 107.9429 108.0966 109.2256 111.5996 109.4299 109.2041 108.0918 109.2206 112.6955 109.9229 109.6628 109.6413 108.8318 105.8512 111.2392 110.1453 110.113 109.3707 109.9919 105.8378 108.6505 105.9594 105.0062 114.1297 110.925 111.5913 112.4643 109.9339 109.6284 110.631 108.2977 105.6412 107.5965 110.3182 103.7474 112.7941 111.1059 110.8471 111.848 111.1471 111.6135 107.075 107.6454 107.2648 111.7321 111.6706 111.2578 107.3722 107.2881 107.272 111.6078 111.1632 111.9534 107.2675 107.57 107.0236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 5 5 5 18 18 18 6 6 6 19 19 19 20 20 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 11 12 10 11 12 10 11 12 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 9 18 2 9 18 2 9 18 9 19 20 9 19 20 9 19 20 1 8 21 1 8 21 1 8 21 1 7 21 1 7 21 1 7 21 176.8792 -62.2739 58.7308 -59.6743 61.1725 -177.8228 58.7904 179.6372 -59.3581 179.9813 -57.3951 58.5829 54.8468 177.4704 -66.5516 -62.4966 60.127 176.105 177.175 55.7343 -60.6198 -57.8837 -179.3244 64.3215 59.3628 -62.0779 -178.4321 63.3522 -177.0258 -57.3205 -58.9445 60.6775 -179.6173 -177.6645 -58.0425 61.6628 59.6493 -60.6325 179.5395 -179.4914 60.2269 -59.6012 -61.4773 178.241 58.4129 55.3571 175.0729 -65.2884 -63.4964 56.2193 175.8581 177.7941 -62.4902 57.1486 67.9259 -50.0545 -177.1369 -54.8554 -172.8358 60.0817 -170.2047 71.8149 -55.2675 56.2642 -179.9882 -64.2772 178.156 -58.0964 57.6146 -66.0111 57.7366 173.4475 165.3626 -72.7388 52.4299 -75.1281 46.7704 171.9392 51.6092 173.5077 -61.3235 70.6524 -49.6977 -175.0069 -52.7068 -173.0569 61.6339 -168.0429 71.607 -53.7022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 6216 NPrTT= 29451 LenC2= 6000 LenP2D= 20301. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 1.66D-03 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00248 0.00261 0.00372 0.00494 0.00540 0.00617 0.01734 0.02010 0.02703 0.03478 0.03595 0.03920 0.04402 0.04649 0.04786 0.04920 0.04987 0.05079 0.05280 0.05309 0.05375 0.05504 0.05517 0.05527 0.05683 0.05785 0.06275 0.06475 0.07403 0.08188 0.08286 0.08445 0.09104 0.09306 0.10376 0.10990 0.12422 0.13165 0.14627 0.14731 0.15712 0.15798 0.15994 0.16000 0.16000 0.16002 0.16003 0.16018 0.16097 0.16162 0.16617 0.17588 0.17873 0.20629 0.22019 0.27110 0.27771 0.28105 0.28359 0.28389 0.28714 0.29255 0.29586 0.30277 0.31352 0.31656 0.31902 0.32056 0.32295 0.32435 0.32717 0.32786 0.33158 0.33268 0.34233 0.34235 0.34241 0.34250 0.34265 0.34286 0.34463 0.34511 0.35538 RFO step: Lambda=-8.36936398D-08. 1 2 0.00111600 0.00000094 0.00000143 0.00000114 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.92321 3.66674 2.98161 2.93445 2.93569 2.10296 2.93960 2.93523 2.93983 2.89495 2.08405 2.09623 2.92082 2.08695 2.09230 2.89569 2.07873 2.89491 2.08685 2.09831 2.07923 2.08744 2.09013 2.09200 2.08958 2.08833 2.09039 2.09140 2.08991 2.08772 1.97452 1.99256 1.84799 1.90127 1.86601 1.87382 1.90798 1.96147 1.91371 1.89899 1.87950 1.90036 1.98260 1.94503 1.91526 1.88880 1.85622 1.87060 1.94963 1.92716 1.92234 1.88900 1.90405 1.86956 1.90277 1.83199 1.78101 2.00676 1.96636 1.95465 1.97736 1.93834 1.90790 1.91326 1.85275 1.86921 1.85153 1.92146 1.77002 1.98497 1.94826 1.97120 1.95739 1.92286 1.93943 1.87326 1.88648 1.88152 1.95320 1.95220 1.91974 1.88581 1.87385 1.87564 1.94025 1.92316 1.95707 1.88315 1.88579 1.87147 3.05791 -1.11489 1.00120 -1.03768 1.07269 -3.09440 1.01981 3.13019 -1.03690 -3.10214 -0.96315 1.10602 0.94511 3.08410 -1.12991 -1.07469 1.06431 3.13348 3.05615 0.95309 -1.10820 -1.00127 -3.10433 1.11756 1.01349 -1.08957 3.13232 1.16861 -3.02920 -0.94506 -0.97936 1.10602 -3.09303 -3.03653 -0.95116 1.13298 1.05422 -1.06472 3.13554 -3.11343 1.05082 -1.03211 -1.06950 3.09475 1.01182 0.89862 2.98553 -1.21453 -1.17576 0.91116 2.99428 3.05114 -1.14513 0.93799 1.21624 -0.83473 -3.10295 -0.95347 -3.00444 1.01053 -2.95840 1.27382 -0.99440 0.95364 3.11588 -1.10859 3.07886 -1.04209 1.01663 -1.17575 0.98649 3.04521 2.82629 -1.34241 0.91294 -1.36632 0.74816 3.00352 0.90761 3.02209 -1.00575 1.26849 -0.80645 -3.05014 -0.90739 -2.98232 1.05716 -2.92072 1.28753 -0.95617 -0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00002 0.00003 0.00004 0.00003 0.00004 0.00002 0.00004 0.00003 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00029 -0.00053 0.00004 0.00008 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00011 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00018 -0.00001 0.00008 0.00002 -0.00003 0.00000 0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00008 -0.00002 -0.00002 0.00008 0.00007 -0.00004 -0.00004 0.00000 0.00002 0.00004 0.00003 0.00005 -0.00003 -0.00001 -0.00003 0.00009 -0.00006 0.00006 0.00000 -0.00003 0.00004 -0.00002 -0.00006 0.00015 0.00027 0.00023 -0.00014 -0.00023 -0.00020 0.00000 -0.00001 0.00002 0.00003 0.00004 -0.00008 0.00022 0.00005 0.00012 -0.00011 -0.00012 -0.00011 0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00015 0.00012 0.00013 0.00005 0.00002 0.00003 0.00007 0.00005 0.00005 -0.00015 -0.00019 -0.00029 -0.00003 -0.00006 -0.00017 -0.00014 -0.00017 -0.00028 0.00025 0.00016 0.00026 0.00016 0.00007 0.00017 0.00028 0.00019 0.00028 -0.00046 -0.00046 -0.00047 -0.00040 -0.00040 -0.00041 -0.00046 -0.00046 -0.00048 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 0.00001 0.00001 0.00001 0.00044 0.00042 0.00042 0.00047 0.00045 0.00045 0.00041 0.00039 0.00039 0.00012 -0.00024 0.00036 0.00015 -0.00021 0.00040 0.00020 -0.00017 0.00044 0.00004 0.00007 -0.00003 0.00010 0.00013 0.00004 0.00004 0.00007 -0.00002 -0.00009 0.00006 -0.00029 0.00020 0.00035 0.00000 -0.00042 -0.00027 -0.00062 -0.00003 -0.00027 0.00008 -0.00004 -0.00028 0.00008 0.00002 -0.00023 0.00013 -0.00019 0.00016 0.00013 -0.00002 -0.00010 -0.00013 -0.00003 -0.00003 -0.00005 -0.00012 0.00007 -0.00005 -0.00013 0.00006 -0.00002 -0.00006 -0.00004 0.00002 -0.00001 0.00004 -0.00006 0.00006 0.00010 0.00006 0.00009 0.00004 0.00010 0.00007 0.00010 0.00006 0.00007 0.00012 -0.00004 0.00007 -0.00026 -0.00001 -0.00017 0.00025 -0.00016 0.00004 0.00012 -0.00008 -0.00005 -0.00005 -0.00014 0.00005 0.00018 0.00003 -0.00004 0.00003 -0.00008 0.00011 -0.00013 0.00011 -0.00021 -0.00017 0.00004 0.00018 0.00011 -0.00001 -0.00013 -0.00002 0.00015 0.00004 -0.00003 -0.00001 0.00009 0.00009 0.00011 -0.00012 -0.00014 0.00001 0.00011 0.00004 -0.00005 -0.00001 -0.00008 -0.00001 0.00010 0.00015 -0.00010 -0.00006 -0.00005 -0.00005 0.00001 0.00000 0.00001 -0.00002 -0.00002 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0.00007 0.00011 0.00010 0.00013 0.00009 0.00006 0.00005 -0.00006 0.00005 -0.00018 0.00006 -0.00021 0.00021 -0.00016 0.00006 0.00016 -0.00005 0.00000 -0.00008 -0.00016 0.00002 0.00027 -0.00003 0.00002 0.00003 -0.00011 0.00015 -0.00014 0.00005 -0.00006 0.00011 0.00027 0.00005 -0.00012 -0.00020 -0.00012 -0.00004 0.00017 0.00007 0.00001 -0.00008 0.00031 0.00014 0.00023 -0.00023 -0.00026 -0.00010 0.00015 0.00002 -0.00004 -0.00002 -0.00010 -0.00001 0.00014 0.00018 -0.00012 -0.00010 -0.00005 -0.00006 0.00002 -0.00001 0.00006 -0.00003 -0.00003 0.00000 -0.00137 -0.00130 -0.00134 -0.00121 -0.00114 -0.00118 -0.00115 -0.00108 -0.00112 -0.00016 -0.00020 -0.00040 -0.00031 -0.00035 -0.00055 -0.00031 -0.00036 -0.00055 -0.00014 -0.00036 -0.00038 0.00002 -0.00020 -0.00022 -0.00013 -0.00035 -0.00037 -0.00221 -0.00213 -0.00216 -0.00237 -0.00229 -0.00232 -0.00243 -0.00234 -0.00238 -0.00142 -0.00151 -0.00147 -0.00150 -0.00160 -0.00156 -0.00131 -0.00141 -0.00137 0.00043 0.00039 0.00042 0.00068 0.00064 0.00067 0.00055 0.00051 0.00054 0.00017 0.00005 0.00040 0.00027 0.00015 0.00050 0.00016 0.00004 0.00039 0.00043 0.00040 0.00038 0.00058 0.00055 0.00053 0.00065 0.00062 0.00060 0.00011 0.00036 -0.00021 0.00013 0.00038 -0.00019 -0.00018 0.00007 -0.00050 -0.00022 -0.00056 0.00009 -0.00014 -0.00048 0.00018 -0.00008 -0.00042 0.00024 3.92274 3.66637 2.98178 2.93451 2.93562 2.10282 2.93958 2.93520 2.93979 2.89494 2.08414 2.09615 2.92071 2.08701 2.09229 2.89581 2.07868 2.89501 2.08686 2.09832 2.07918 2.08754 2.09025 2.09208 2.08970 2.08839 2.09050 2.09150 2.09004 2.08781 1.97459 1.99260 1.84793 1.90131 1.86583 1.87388 1.90777 1.96168 1.91355 1.89905 1.87966 1.90030 1.98260 1.94495 1.91510 1.88882 1.85650 1.87056 1.94965 1.92718 1.92223 1.88915 1.90391 1.86961 1.90271 1.83210 1.78129 2.00680 1.96624 1.95446 1.97724 1.93830 1.90807 1.91333 1.85276 1.86913 1.85183 1.92160 1.77026 1.98474 1.94800 1.97110 1.95754 1.92288 1.93939 1.87324 1.88639 1.88150 1.95334 1.95238 1.91962 1.88571 1.87380 1.87558 1.94027 1.92315 1.95713 1.88312 1.88576 1.87148 3.05655 -1.11619 0.99986 -1.03889 1.07156 -3.09558 1.01867 3.12911 -1.03802 -3.10230 -0.96335 1.10563 0.94480 3.08375 -1.13046 -1.07500 1.06395 3.13293 3.05601 0.95272 -1.10858 -1.00125 -3.10454 1.11734 1.01336 -1.08993 3.13195 1.16640 -3.03133 -0.94722 -0.98173 1.10373 -3.09535 -3.03896 -0.95350 1.13061 1.05281 -1.06623 3.13407 -3.11493 1.04922 -1.03367 -1.07081 3.09334 1.01045 0.89905 2.98592 -1.21411 -1.17508 0.91179 2.99495 3.05169 -1.14463 0.93853 1.21641 -0.83468 -3.10254 -0.95320 -3.00429 1.01102 -2.95824 1.27386 -0.99401 0.95407 3.11628 -1.10821 3.07944 -1.04154 1.01715 -1.17510 0.98711 3.04580 2.82640 -1.34206 0.91273 -1.36618 0.74854 3.00333 0.90743 3.02216 -1.00624 1.26827 -0.80701 -3.05005 -0.90753 -2.98280 1.05734 -2.92080 1.28711 -0.95593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000013 0.004716 0.001116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.230406e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 9 7 4 5 6 13 10 11 12 7 14 15 8 16 17 9 18 9 19 20 21 22 23 24 25 26 27 28 29 30 2.0761 1.9404 1.5778 1.5528 1.5535 1.1128 1.5556 1.5533 1.5557 1.5319 1.1028 1.1093 1.5456 1.1044 1.1072 1.5323 1.1 1.5319 1.1043 1.1104 1.1003 1.1046 1.106 1.107 1.1058 1.1051 1.1062 1.1067 1.1059 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 5 5 6 3 3 3 10 10 11 3 3 3 7 7 14 3 3 3 8 8 16 2 2 2 5 5 9 6 6 6 9 9 19 1 1 1 7 7 8 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 6 13 6 13 13 10 11 12 11 12 12 7 14 15 14 15 15 8 16 17 16 17 17 5 9 18 9 18 18 9 19 20 19 20 20 7 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 113.1318 114.1652 105.8822 108.9345 106.9144 107.362 109.3191 112.384 109.6477 108.8039 107.6875 108.8824 113.5946 111.4423 109.7363 108.2205 106.3538 107.1773 111.7054 110.4179 110.1417 108.2315 109.094 107.1178 109.0209 104.9654 102.0446 114.9786 112.664 111.9935 113.2943 111.0588 109.3149 109.6217 106.1547 107.0979 106.0847 110.0913 101.4149 113.7306 111.627 112.9415 112.1501 110.1715 111.121 107.33 108.0876 107.8031 111.9101 111.8531 109.9931 108.0487 107.3636 107.4663 111.1684 110.1891 112.1321 107.8967 108.048 107.2275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 5 5 5 18 18 18 6 6 6 19 19 19 20 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 11 12 10 11 12 10 11 12 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 9 18 2 9 18 2 9 18 9 19 20 9 19 20 9 19 20 1 8 21 1 8 21 1 8 21 1 7 21 1 7 21 1 7 175.2055 -63.8788 57.3645 -59.4548 61.4609 -177.2958 58.431 179.3467 -59.41 -177.7394 -55.1842 63.3705 54.1507 176.706 -64.7393 -61.575 60.9803 179.535 175.1044 54.6079 -63.4952 -57.3688 -177.8652 64.0316 58.0686 -62.4279 179.469 66.9563 -173.5604 -54.1481 -56.1133 63.37 -177.2177 -173.9805 -54.4972 64.9151 60.4026 -61.0037 179.6533 -178.3862 60.2075 -59.1355 -61.2778 177.3159 57.9729 51.4873 171.0585 -69.5873 -67.3658 52.2053 171.5596 174.8177 -65.6112 53.7431 69.6855 -47.8263 -177.7857 -54.6298 -172.1417 57.899 -169.5038 72.9844 -56.975 54.6397 178.5267 -63.5175 176.4057 -59.7073 58.2484 -67.3653 56.5217 174.4775 161.9346 -76.9146 52.3076 -78.2842 42.8666 172.0888 52.002 173.1528 -57.625 72.6793 -46.2059 -174.7603 -51.9894 -170.8746 60.5711 -167.3448 73.7699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.46399999999988 AuxInfo=1/0/N:10,11,12,6,8,5,3,9,7,4,1,2/E:(1,2,3)/rA:30BrClCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s6;s1s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.478729 0.000000 4.072740 3.230874 0.000000 5.190309 4.616193 1.565008 0.000000 3.434104 2.719839 1.542223 2.575938 0.000000 3.408226 3.838126 1.541469 2.580350 2.515127 0.000000 2.859469 1.818166 2.551801 3.941604 1.523285 2.950176 0.000000 2.903183 3.228718 2.537283 3.938517 2.956742 1.532877 2.541206 0.000000 1.998736 2.677407 2.990871 4.467474 2.560957 2.540343 1.528062 1.522997 0.000000 6.185053 5.487548 2.533872 1.543018 3.918462 3.021024 5.085015 4.404632 5.339695 0.000000 4.979586 5.609118 2.566942 1.538566 3.086449 3.081290 4.486235 4.505329 4.872470 2.511951 0.000000 6.189011 4.782051 2.536923 1.542828 3.009172 3.923303 4.415008 5.072190 5.344804 2.497954 2.512051 0.000000 4.799218 2.780554 1.119727 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-0.20464 -0.67581 -0.94333 0.72769 0.30059 0.35801 0.04656 -0.01932 -0.02798 -0.08933 -0.08748 -0.03590 0.04057 -0.01316 -0.06374 0.02990 -0.13667 -0.05187 0.04466 -0.03028 0.01531 -0.01893 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21283 0.76737 1.34690 1.15043 1.16610 0.54059 0.36355 0.37329 0.03030 0.02880 0.03040 0.74382 1.22405 0.97392 1.01180 1.07904 0.93046 1.80276 1.79092 1.79485 0.22748 0.22854 0.22806 0.92175 0.76988 0.82186 0.96809 0.72546 0.78163 1.17434 0.81405 0.71867 0.59385 0.86142 0.87703 0.87410 -0.02293 0.03330 0.04788 1.17438 0.81400 0.72526 0.48758 0.85420 0.85687 0.85668 0.02420 -0.07160 -0.07267 1.17424 0.81413 0.71787 0.64126 0.84642 0.93201 0.89902 0.03380 0.25429 0.13923 1.17424 0.81417 0.71844 0.64634 0.86514 0.89102 0.91890 0.09503 0.13349 0.20665 1.17447 0.81387 0.72265 0.77757 0.93621 0.77315 0.85318 0.12826 0.06725 0.22372 1.17426 0.81417 0.72088 0.63436 0.87345 0.92334 0.87411 0.05437 0.23798 0.12841 1.17454 0.81396 0.72415 0.76123 0.93953 0.78509 0.81380 0.24320 0.08532 0.12731 1.17423 0.81422 0.72501 0.70711 0.90856 0.92117 0.89017 0.21817 0.23339 0.17290 1.17422 0.81423 0.72384 0.71097 0.92408 0.90197 0.89899 0.23734 0.19255 0.19015 1.17423 0.81422 0.72503 0.70746 0.91526 0.88611 0.91920 0.22669 0.16336 0.23350 0.51095 0.27669 0.51217 0.23757 0.50886 0.25357 0.51629 0.26459 0.51273 0.25792 0.50647 0.17212 0.51092 0.24478 0.50646 0.25801 0.50691 0.16667 0.51769 0.26303 0.51527 0.26877 0.51584 0.26734 0.51754 0.26303 0.51686 0.25805 0.51489 0.26901 0.51555 0.26443 0.51520 0.26916 0.51822 0.26306 -1.4879 0.1681 0.4866 1.5745 -94.6927 -97.6655 -90.6914 -0.9601 2.2449 3.3940 -0.3428 -3.3156 3.6584 -0.9601 2.2449 3.3940 -103.0597 1.6035 20.9444 -41.6270 -8.0938 12.9560 -27.4738 -3.6659 6.0341 7.4307 -2572.7378 -1121.4702 -622.9702 -79.9389 89.7630 -33.7628 75.9079 50.8972 77.1004 -649.5295 -538.8477 -275.8246 38.9563 8.2473 -12.5534 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 0 235.46399999999988 AuxInfo=1/0/N:10,11,12,6,8,5,3,9,7,4,1,2/E:(1,2,3)/rA:30BrClCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s6;s1s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.626869 0.000000 4.180639 3.367286 0.000000 5.356967 4.732532 1.577799 0.000000 3.517034 2.837141 1.552843 2.612620 0.000000 3.511016 3.980960 1.553500 2.628617 2.527891 0.000000 2.901881 1.940354 2.581182 3.988461 1.531940 2.973768 0.000000 2.973530 3.363367 2.564836 3.991548 2.975993 1.545630 2.565968 0.000000 2.076074 2.765616 3.023803 4.535412 2.584076 2.570689 1.532334 1.531918 0.000000 6.365171 5.589082 2.556015 1.555571 3.959204 3.081086 5.133894 4.459404 5.405067 0.000000 5.220014 5.787242 2.601652 1.553258 3.165543 3.161645 4.586976 4.608396 5.015792 2.527854 0.000000 6.342290 4.850542 2.561297 1.555690 3.046009 3.974206 4.450267 5.120820 5.396704 2.512067 2.529190 0.000000 4.872402 2.876674 1.112840 2.165380 2.157608 2.164150 2.807228 2.759488 3.305163 2.720458 3.521738 2.735357 0.000000 4.458942 2.921228 2.208989 2.844847 1.102831 3.503822 2.149322 3.972732 3.504168 4.254695 3.500184 2.667984 2.514810 0.000000 3.100141 3.804157 2.192076 2.885475 1.109279 2.802197 2.129390 3.389255 2.898936 4.319577 2.847885 3.456927 3.084636 1.780258 0.000000 4.461261 4.701306 2.197734 2.845733 3.497636 1.104366 3.988038 2.162558 3.501531 2.693895 3.469020 4.266872 2.517628 4.366250 3.816969 0.000000 3.080450 4.742486 2.196318 2.911530 2.801390 1.107198 3.348965 2.175884 2.873957 3.512154 2.856917 4.334140 3.091160 3.826099 2.619561 1.779133 0.000000 2.976944 2.421942 3.547521 4.811071 2.203531 3.976263 1.100016 3.522081 2.195585 6.083604 5.232899 5.096172 3.821773 2.508084 2.475903 5.029804 4.173372 0.000000 3.037876 4.331686 3.529084 4.817228 3.974804 2.198891 3.504085 1.104315 2.168518 5.116218 5.251401 6.076434 3.779635 5.015529 4.207755 2.511270 2.505689 4.336752 0.000000 3.939531 2.967526 2.831921 4.269965 3.391669 2.181108 2.882429 1.110378 2.127500 4.545629 5.190811 5.230484 2.567016 4.208611 4.073959 2.478282 3.090526 3.882229 1.781424 0.000000 2.534733 2.857244 4.013439 5.563794 3.531174 3.538679 2.191224 2.207127 1.100282 6.365420 6.111958 6.347046 4.102964 4.319383 3.898755 4.348481 3.892357 2.547724 2.551366 2.463645 0.000000 6.141995 5.994267 2.879472 2.221654 4.342906 2.808959 5.377881 4.205806 5.342282 1.104628 2.765057 3.498028 3.184489 4.868473 4.576843 2.144299 3.106973 6.366212 4.645857 4.399238 6.291306 0.000000 7.291057 6.533022 3.523278 2.197665 4.787748 4.126692 6.079348 5.547849 6.446162 1.106047 2.795248 2.700683 3.703748 4.932039 5.050930 3.730826 4.418337 6.968253 6.183017 5.650212 7.429573 1.780846 0.000000 6.748047 5.252746 2.759553 2.210518 4.202725 3.351081 5.188080 4.471135 5.473906 1.107036 3.505606 2.802921 2.458205 4.420794 4.803643 2.879296 4.059765 6.188720 5.177632 4.282575 6.320300 1.790268 1.788184 0.000000 4.827558 5.657369 2.879322 2.217457 2.855322 3.544747 4.266827 4.796940 4.861770 3.511193 1.105760 2.804533 3.871224 3.092127 2.252938 4.126054 3.116632 4.704827 5.482111 5.469231 5.942603 3.805775 3.805820 4.385780 0.000000 4.866931 6.131284 2.882922 2.216236 3.574583 2.854386 4.794155 4.313859 4.882717 2.792985 1.105095 3.510888 3.867590 4.175348 3.151675 3.045823 2.280659 5.489076 4.746832 5.024394 5.970630 2.573170 3.177134 3.804444 1.789171 0.000000 6.287916 6.726462 3.557350 2.193440 4.158980 4.167255 5.629935 5.656620 6.115699 2.756324 1.106185 2.748322 4.343194 4.316208 3.854723 4.302726 3.878262 6.244546 6.274851 6.181253 7.209642 3.073272 2.564986 3.791264 1.782252 1.782890 0.000000 6.696297 4.379319 2.746402 2.210988 3.273513 4.212779 4.439223 5.143021 5.435664 2.824762 3.505427 1.106723 2.458518 2.787943 3.972409 4.447308 4.810176 5.127178 6.156273 5.019877 6.269984 3.862087 3.126019 2.664449 3.801749 4.384773 3.793690 0.000000 7.284511 5.931841 3.524646 2.197912 4.103803 4.802989 5.541640 6.068351 6.441841 2.682616 2.816263 1.105935 3.701094 3.719508 4.383423 4.936029 5.077725 6.169007 6.965421 6.183240 7.414930 3.697457 2.397447 3.065607 3.221081 3.816056 2.580130 1.788905 0.000000 6.116520 4.780967 2.908030 2.221645 2.799974 4.361099 4.212792 5.385260 5.354374 3.495703 2.748055 1.104775 3.235544 2.161380 3.052420 4.881008 4.579926 4.640961 6.371984 5.599715 6.288833 4.382143 3.697845 3.852170 2.567627 3.795871 3.030077 1.789684 1.779702 0.000000 0.7399057 0.3712316 0.2939350 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6216 NPrTT= 29451 LenC2= 5982 LenP2D= 20172. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 1.82D-03 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -864.370410454033 -864.446237976420 -0.075827522387 -864.662055341549 -0.215817365129 -864.664826341237 -0.002770999688 -864.671037907667 -0.006211566430 -864.671142705889 -0.000104798222 -864.671156177151 -0.000013471262 -864.671156510332 -0.000000333181 -864.671156525317 -0.000000014985 -864.671156528779 -0.000000003462 -864.671156528937 -0.000000000158 -864.671156528966 -0.000000000028 -864.671156529 12 8.526711857657e+02 -3.735043797943e+03 1.163170121213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172690. IVT= 102265 IEndB= 102265 NGot= 939524096 MDV= 845638472 LenX= 845638472 LenY= 845610806 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.85388018e-01 6.61315954e-02 1.91451893e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004443141 0.011426906 -0.011236965 0.004795976 -0.030386157 0.021589074 -0.003631964 0.000400009 0.001969125 -0.002316210 -0.003861226 0.002364208 -0.007926880 -0.000899197 -0.007310806 -0.003968192 0.003810481 0.003568523 0.004838949 0.011451145 -0.028496808 -0.001049959 0.007850656 0.011207679 0.012607351 -0.007054924 0.012235045 -0.000467384 0.001686486 -0.000610627 0.000550668 0.001727478 -0.000748168 -0.000724983 0.000046951 -0.001239818 -0.000283633 0.003420809 -0.003525879 0.005049521 0.001463116 0.001360623 0.003004928 -0.001146057 0.003054573 0.002887202 -0.001276423 0.000111861 0.002113872 -0.001490603 0.000346569 -0.003782981 0.004172511 0.007826312 0.001646926 -0.001861160 -0.002340143 0.000321002 -0.000164279 -0.003683732 -0.006846013 0.001230600 -0.004734981 0.000815814 0.005710570 0.002012250 -0.006863821 0.000372159 -0.002875593 0.001534962 -0.005958678 0.005523852 0.002366787 -0.001741497 -0.006180509 0.001469658 0.006062225 0.001892128 -0.007135070 -0.000197208 -0.000875783 0.001632620 -0.005094960 0.005885504 -0.007044534 0.002037271 -0.001103761 0.001962245 -0.001737005 -0.005983753 0.030386157 0.006796551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -864.679589043455 -864.679610582816 -0.000021539360 -864.679610162493 0.000000420323 -864.679610759971 -0.000000597478 -864.679610766106 -0.000000006136 -864.679610767623 -0.000000001517 -864.679610767643 -0.000000000019 -864.679610767654 -0.000000000011 -864.679610768 8 8.522120518725e+02 -3.705125890096e+03 1.148496101958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172690. IVT= 102265 IEndB= 102265 NGot= 939524096 MDV= 845638472 LenX= 845638472 LenY= 845610806 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= 13695 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 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 -100.688041 -9.977327 -9.973408 -9.916426 -9.913291 -9.908170 -9.905873 -9.897146 -9.882284 -9.882119 -9.881953 -9.166690 -6.991926 -6.979271 -6.978921 -0.805144 -0.751886 -0.744032 -0.708495 -0.680891 -0.657691 -0.616293 -0.615670 -0.568771 -0.562626 -0.496703 -0.478293 -0.454875 -0.416240 -0.410502 -0.401177 -0.395095 -0.393121 -0.379620 -0.367136 -0.360514 -0.337345 -0.332366 -0.325909 -0.324676 -0.313660 -0.310424 -0.299415 -0.295645 -0.277520 -0.268803 -0.266387 -0.260013 -0.253184 -0.246643 -0.243757 -0.080445 -0.023108 0.034056 0.036653 0.051340 0.077211 0.088740 0.096513 0.102890 0.107995 0.111444 0.115172 0.122357 0.127493 0.138372 0.143418 0.149993 0.156020 0.161655 0.167684 0.179476 0.183372 0.184756 0.191721 0.195088 0.201591 0.207712 0.209326 0.221087 0.225298 0.234415 0.256177 0.262979 0.284010 0.287349 0.303994 0.308811 0.315569 0.317750 0.328588 0.339500 0.346773 0.363144 0.373085 0.384508 0.387567 0.396434 0.401283 0.406456 0.424856 0.436090 0.441970 0.450176 0.453646 0.473032 0.486378 0.512502 0.517319 0.521100 0.544904 0.560735 0.576065 0.606255 0.634106 0.684975 0.711589 0.734020 0.751225 0.783638 0.806772 0.851287 0.890568 0.937828 0.951465 0.958576 0.975769 1.007106 1.018476 1.041288 1.045711 1.067894 1.081142 1.090381 1.117935 1.123538 1.132597 1.151984 1.164224 1.205062 1.220582 1.235784 1.265854 1.292951 1.317294 1.324440 1.331477 1.441311 1.466198 5.916093 5.917754 5.938525 6.607402 8.710083 22.425088 22.524499 22.578500 22.610249 22.645318 22.649108 22.653839 22.682772 22.688080 22.705188 217.564601 137.017101 15.958653 15.959298 15.961197 15.956999 15.956141 15.958707 15.957038 15.956266 15.956338 15.956407 21.398371 20.480487 20.496842 20.497289 1.482377 1.442404 1.679442 1.253841 1.682350 1.603330 1.321422 1.334783 1.384303 1.433593 1.389316 1.140746 1.029383 1.097369 0.993265 1.201258 1.078281 1.097459 1.005368 1.154698 1.129325 1.125444 1.158951 1.223157 1.184043 1.257408 1.127317 1.235030 1.225212 1.352974 1.412577 1.502079 1.910976 2.101088 1.001234 0.887089 1.762150 1.906531 0.476880 0.340972 0.454921 0.977702 1.059370 1.234835 1.107552 1.059049 1.095337 1.022714 1.094253 1.017357 1.152022 1.281421 1.295721 1.250173 0.994389 1.126225 1.236949 1.073417 0.995248 1.336827 1.087789 1.403889 1.290820 1.392435 1.276692 1.328013 1.525168 1.406482 1.605862 1.256938 1.335897 1.285771 1.405341 1.664525 1.222775 1.685558 1.515672 1.978681 1.700692 1.576331 1.613637 1.451287 1.974424 2.141185 1.957692 1.915246 2.308817 2.495559 1.667324 1.852431 1.726006 1.640783 2.216017 2.258848 2.235149 1.984813 1.928873 2.069456 2.542473 2.182723 2.093902 2.517983 2.390260 2.874703 2.334623 2.519735 2.578123 3.000203 3.190185 3.196217 3.140074 3.099532 3.131246 3.201553 2.772301 2.989476 2.744894 2.735919 2.831371 2.728980 2.763685 2.629564 2.650222 2.824087 2.743522 2.658858 2.731947 2.692718 2.722645 2.987910 2.781794 2.831092 2.955888 3.069921 16.479758 16.490011 16.479479 3.651983 34.477748 57.418693 57.410032 57.404883 57.396110 57.382697 57.398962 57.392350 57.389748 57.391048 57.383126 561.744155 8.522120518725D+02 PT1297.800S 2018-04-13T01:15:31.000+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 Br Cl C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.010556 -0.024373 0.028286 0.351102 -0.452270 -0.463418 -0.470332 -0.435355 -0.468119 -0.764920 -0.768339 -0.765066 0.212359 0.250260 0.237570 0.219122 0.229353 0.321402 0.244293 0.235528 0.326417 0.219283 0.215963 0.216821 0.219432 0.225090 0.216093 0.220023 0.215633 0.218720 0.00000 -9.90817 -9.90587 -9.89715 -9.88228 -9.88212 -9.88195 -9.16669 -6.99193 -6.97927 -6.97892 -0.80514 -0.75189 -0.74403 -0.70850 -0.68089 -0.65769 -0.61629 -0.61567 -0.56877 -0.56263 -0.49670 -0.47829 -0.45488 -0.41624 -0.41050 -0.40118 -0.39510 -0.39312 -0.37962 -0.36714 -0.36051 -0.33734 -0.33237 -0.32591 -0.32468 -0.31366 -0.31042 -0.29941 -0.29564 -0.27752 -0.26880 -0.26639 -0.26001 -0.25318 -0.24664 -0.24376 -0.08045 -0.02311 0.03406 0.03665 0.05134 0.07721 0.08874 0.09651 0.10289 0.10800 0.11144 0.11517 0.12236 0.12749 0.13837 0.14342 0.14999 0.15602 0.16165 0.16768 0.17948 0.18337 0.18476 0.19172 0.19509 0.20159 0.20771 0.20933 0.22109 0.22530 0.23441 0.25618 0.26298 0.28401 0.28735 0.30399 0.30881 0.31557 0.31775 0.32859 0.33950 0.34677 0.36314 0.37309 0.38451 0.38757 0.39643 0.40128 0.40646 0.42486 0.43609 0.44197 0.45018 0.45365 0.47303 0.48638 0.51250 0.51732 0.52110 0.54490 0.56073 0.57606 0.60625 0.63411 0.68497 0.71159 0.73402 0.75122 0.78364 0.80677 0.85129 0.89057 0.93783 0.95147 0.95858 0.97577 1.00711 1.01848 1.04129 1.04571 1.06789 1.08114 1.09038 1.11793 1.12354 1.13260 1.15198 1.16422 1.20506 1.22058 1.23578 1.26585 1.29295 1.31729 1.32444 1.33148 1.44131 1.46620 5.91609 5.91775 5.93852 6.60740 8.71008 22.42509 22.52450 22.57850 22.61025 22.64532 22.64911 22.65384 22.68277 22.68808 22.70519 217.56460 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 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 -100.68804 -9.97733 -9.97341 -9.91643 -9.91329 -9.90817 -9.90587 -9.89715 -9.88228 -9.88212 -9.88195 -9.16669 -6.99193 -6.97927 -6.97892 -0.80514 -0.75189 -0.74403 -0.70850 -0.68089 -0.65769 -0.61629 -0.61567 -0.56877 -0.56263 -0.49670 -0.47829 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1.46620 5.91609 5.91775 5.93852 6.60740 8.71008 22.42509 22.52450 22.57850 22.61025 22.64532 22.64911 22.65384 22.68277 22.68808 22.70519 217.56460 -0.00003 -0.00021 0.00006 -0.00009 -0.00021 0.00006 -0.00003 0.00007 -0.00002 0.00002 -0.00003 -0.00043 -0.00010 -0.00001 -0.00001 0.15292 -0.10517 -0.36483 0.33612 0.07281 0.26841 -0.00082 -0.01114 -0.08164 0.01862 0.07431 0.06536 -0.00410 0.05538 0.05624 0.05585 0.00097 0.00001 0.04454 -0.00622 0.00580 -0.02297 0.01588 -0.01333 -0.00705 0.01421 0.02840 0.00109 0.02305 0.00540 0.00125 -0.00046 0.00230 0.00074 -0.00021 0.00041 -0.14468 -0.07919 -0.01858 0.01030 -0.01611 0.01530 0.04208 -0.00100 0.04932 -0.05184 0.01502 0.00597 -0.00011 -0.01031 -0.01518 0.01680 -0.00266 0.02084 0.00893 0.00797 0.02507 0.00858 0.00259 0.05335 -0.00177 -0.02285 -0.00636 0.00624 0.01091 0.01411 -0.01328 0.01275 -0.01318 -0.04315 0.02519 0.03985 0.00346 -0.00527 0.02158 0.03868 -0.02404 -0.02594 0.02141 -0.06676 -0.12706 -0.03297 0.03869 -0.01383 0.02832 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0.04632 -1.02969 -0.04390 -0.46403 -0.13180 -0.43170 -0.08318 1.10446 0.30415 0.30775 0.03399 -0.01420 -0.03822 -0.07571 -0.06532 -0.03320 0.04711 -0.00830 -0.06036 -0.01803 -0.12077 -0.06542 0.04965 -0.01913 0.00394 -0.01373 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21444 0.76613 1.33237 1.15253 1.16564 0.54556 0.38694 0.39213 0.03156 0.02875 0.03022 0.74383 1.22403 0.97414 1.01217 1.07921 0.93476 1.80242 1.78976 1.79509 0.22785 0.22913 0.22849 0.91326 0.74883 0.81948 0.98709 0.75122 0.82684 1.17436 0.81406 0.71948 0.60317 0.85522 0.87575 0.87208 -0.02294 0.02498 0.04256 1.17442 0.81401 0.72441 0.50487 0.84577 0.85121 0.85077 0.03527 -0.06122 -0.06431 1.17425 0.81414 0.72024 0.64789 0.84302 0.93373 0.89782 0.03832 0.24124 0.14033 1.17426 0.81418 0.71898 0.65522 0.85902 0.88953 0.91848 0.09229 0.13551 0.20908 1.17461 0.81383 0.73064 0.77619 0.93404 0.73668 0.83408 0.10934 0.08439 0.21008 1.17428 0.81418 0.72302 0.63694 0.87007 0.92330 0.87262 0.05736 0.22076 0.13085 1.17461 0.81394 0.73119 0.75588 0.93985 0.77053 0.79765 0.21759 0.09468 0.13831 1.17427 0.81424 0.72384 0.71412 0.90100 0.91542 0.88316 0.21559 0.23278 0.17064 1.17426 0.81426 0.72264 0.71812 0.91635 0.89551 0.89226 0.23022 0.19499 0.19294 1.17427 0.81424 0.72382 0.71478 0.90858 0.87866 0.91331 0.22524 0.16113 0.23179 0.51326 0.28532 0.51381 0.23263 0.50824 0.25714 0.51661 0.26230 0.51281 0.26009 0.51165 0.17466 0.51173 0.24425 0.50691 0.25953 0.51149 0.16090 0.51334 0.27090 0.51098 0.27801 0.51093 0.27625 0.51283 0.27065 0.51262 0.26559 0.51057 0.27800 0.51078 0.27171 0.51097 0.27825 0.51363 0.27145 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 Br Cl C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.046270 -0.087609 0.041283 0.324799 -0.450975 -0.466547 -0.403867 -0.423366 -0.434228 -0.745061 -0.751543 -0.745824 0.201421 0.253565 0.234620 0.221088 0.227096 0.313688 0.244025 0.233561 0.327618 0.215758 0.211006 0.212817 0.216514 0.221789 0.211430 0.217504 0.210780 0.214928 0.00000 -6.75479997e-01 1.55999549e-01 1.81035984e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7169 0.3965 0.4601 1.8212 -95.3176 -98.7934 -90.6962 -0.7330 2.3861 3.9642 -0.3819 -3.8576 4.2395 -0.7330 2.3861 3.9642 -114.6211 8.6954 19.8132 -45.9235 -7.2985 13.5851 -29.5757 -2.1582 5.3280 8.1129 -2721.7774 -1177.3676 -632.6552 -79.0066 94.2760 -26.4306 84.9849 52.1616 85.1056 -686.2376 -564.8641 -286.5196 43.5238 6.9773 -10.4562 0 -864.6796108 5.012E-9 2.854E-5 -0.2839293,-2.8680474,3.1519767,-0.5449987,1.7739941,2.9473059 C01 [X(C10H18Br1Cl1)] -0.67548 0.1559995 0.181036 @ 0.000004213 -0.000044930 0.000022005 -0.000021620 0.000001384 0.000016647 0.000018505 0.000011300 0.000055440 -0.000066493 0.000017725 -0.000025608 0.000038924 -0.000013366 -0.000016350 0.000019353 -0.000011597 -0.000006877 -0.000017853 -0.000066667 0.000036551 -0.000051653 0.000000891 0.000015380 0.000079177 0.000061217 -0.000072255 0.000060823 0.000026722 -0.000026253 0.000022834 -0.000034570 0.000041451 0.000047288 0.000030084 -0.000000738 -0.000005797 0.000027574 -0.000032524 -0.000020258 -0.000030578 0.000007860 -0.000018698 -0.000021835 0.000022122 -0.000013086 0.000015955 0.000003004 0.000019184 -0.000015628 -0.000018598 -0.000011527 0.000005280 0.000021956 -0.000000223 -0.000003900 -0.000002476 0.000009154 -0.000002321 0.000005730 -0.000030783 -0.000032102 0.000003945 0.000012988 0.000040637 0.000016939 -0.000037196 0.000030879 -0.000016367 -0.000002881 0.000002389 0.000019379 0.000026982 -0.000003179 -0.000041468 0.000010314 0.000027732 -0.000020740 -0.000030399 -0.000000571 -0.000019135 -0.000007402 -0.000015337 0.000028863 -0.000042898 0.000013356 -0.000001165 0.000009028 -0.000016543 -0.000016721 235.46399999999988 AuxInfo=1/0/N:10,11,12,6,8,5,3,9,7,4,1,2/E:(1,2,3)/rA:30BrClCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s6;s1s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000289886 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18BrCl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.46399999999988 0 1 AuxInfo=1/0/N:10,11,12,6,8,5,3,9,7,4,1,2/E:(1,2,3)/rA:30BrClCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s6;s1s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15888.inp" -scrdir="/scratch/" chk=000289886-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289886 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 79 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (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| 0.000423 0.000104 0.061687 0.025868 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.563083e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 839.7380785595 165 367 165 51 51 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 30 30 30 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 0 235.46399999999988 AuxInfo=1/0/N:10,11,12,6,8,5,3,9,7,4,1,2/E:(1,2,3)/rA:30BrClCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s6;s1s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.626870 0.000000 4.180639 3.367287 0.000000 5.356967 4.732533 1.577798 0.000000 3.517035 2.837141 1.552843 2.612620 0.000000 3.511016 3.980961 1.553500 2.628617 2.527891 0.000000 2.901881 1.940354 2.581181 3.988460 1.531939 2.973768 0.000000 2.973531 3.363368 2.564837 3.991549 2.975993 1.545630 2.565968 0.000000 2.076075 2.765617 3.023803 4.535411 2.584076 2.570688 1.532334 1.531917 0.000000 6.365172 5.589083 2.556015 1.555571 3.959204 3.081087 5.133894 4.459405 5.405067 0.000000 5.220015 5.787242 2.601652 1.553259 3.165543 3.161646 4.586976 4.608397 5.015792 2.527854 0.000000 6.342291 4.850542 2.561297 1.555690 3.046009 3.974206 4.450267 5.120820 5.396704 2.512067 2.529190 0.000000 4.872402 2.876674 1.112841 2.165380 2.157607 2.164150 2.807227 2.759488 3.305162 2.720458 3.521738 2.735357 0.000000 4.458942 2.921228 2.208989 2.844847 1.102832 3.503823 2.149323 3.972733 3.504169 4.254696 3.500184 2.667984 2.514811 0.000000 3.100141 3.804158 2.192076 2.885474 1.109280 2.802197 2.129390 3.389255 2.898936 4.319577 2.847885 3.456927 3.084636 1.780259 0.000000 4.461261 4.701306 2.197733 2.845733 3.497635 1.104366 3.988037 2.162558 3.501530 2.693896 3.469020 4.266872 2.517627 4.366250 3.816969 0.000000 3.080450 4.742487 2.196318 2.911530 2.801389 1.107197 3.348964 2.175884 2.873956 3.512155 2.856918 4.334140 3.091160 3.826099 2.619561 1.779134 0.000000 2.976945 2.421942 3.547521 4.811071 2.203531 3.976264 1.100017 3.522082 2.195586 6.083604 5.232899 5.096172 3.821773 2.508084 2.475903 5.029804 4.173371 0.000000 3.037877 4.331687 3.529085 4.817228 3.974804 2.198891 3.504085 1.104314 2.168518 5.116219 5.251402 6.076434 3.779635 5.015530 4.207756 2.511270 2.505690 4.336752 0.000000 3.939533 2.967527 2.831922 4.269965 3.391669 2.181108 2.882429 1.110379 2.127501 4.545629 5.190811 5.230484 2.567015 4.208611 4.073960 2.478281 3.090526 3.882230 1.781425 0.000000 2.534733 2.857245 4.013439 5.563794 3.531175 3.538679 2.191225 2.207127 1.100282 6.365421 6.111958 6.347047 4.102964 4.319384 3.898755 4.348481 3.892357 2.547725 2.551367 2.463646 0.000000 6.141996 5.994268 2.879472 2.221654 4.342906 2.808959 5.377881 4.205807 5.342281 1.104629 2.765057 3.498028 3.184489 4.868474 4.576843 2.144300 3.106973 6.366212 4.645857 4.399238 6.291306 0.000000 7.291057 6.533023 3.523277 2.197665 4.787748 4.126692 6.079347 5.547849 6.446162 1.106046 2.795248 2.700682 3.703748 4.932039 5.050930 3.730826 4.418337 6.968253 6.183017 5.650212 7.429573 1.780846 0.000000 6.748047 5.252746 2.759553 2.210519 4.202724 3.351081 5.188080 4.471135 5.473906 1.107037 3.505606 2.802921 2.458205 4.420794 4.803643 2.879296 4.059765 6.188719 5.177631 4.282574 6.320300 1.790268 1.788184 0.000000 4.827558 5.657369 2.879321 2.217457 2.855321 3.544747 4.266826 4.796940 4.861770 3.511193 1.105760 2.804533 3.871224 3.092126 2.252937 4.126053 3.116632 4.704827 5.482111 5.469231 5.942602 3.805775 3.805820 4.385780 0.000000 4.866931 6.131284 2.882921 2.216236 3.574583 2.854386 4.794154 4.313860 4.882717 2.792985 1.105095 3.510888 3.867590 4.175348 3.151674 3.045823 2.280660 5.489075 4.746833 5.024394 5.970630 2.573171 3.177134 3.804444 1.789171 0.000000 6.287916 6.726462 3.557349 2.193440 4.158980 4.167256 5.629934 5.656621 6.115699 2.756323 1.106185 2.748321 4.343193 4.316208 3.854723 4.302726 3.878262 6.244546 6.274852 6.181253 7.209642 3.073272 2.564986 3.791264 1.782253 1.782891 0.000000 6.696298 4.379319 2.746402 2.210988 3.273513 4.212779 4.439223 5.143021 5.435664 2.824762 3.505427 1.106723 2.458519 2.787943 3.972409 4.447308 4.810177 5.127178 6.156273 5.019876 6.269984 3.862087 3.126018 2.664449 3.801749 4.384774 3.793690 0.000000 7.284511 5.931841 3.524646 2.197912 4.103803 4.802989 5.541639 6.068352 6.441841 2.682615 2.816263 1.105935 3.701094 3.719508 4.383423 4.936029 5.077725 6.169006 6.965421 6.183240 7.414930 3.697457 2.397447 3.065607 3.221081 3.816056 2.580129 1.788905 0.000000 6.116520 4.780968 2.908030 2.221645 2.799974 4.361099 4.212791 5.385260 5.354374 3.495703 2.748055 1.104776 3.235545 2.161380 3.052420 4.881007 4.579926 4.640960 6.371985 5.599715 6.288833 4.382143 3.697846 3.852171 2.567627 3.795871 3.030076 1.789685 1.779702 0.000000 C10H18BrCl 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 0 235.46399999999988 AuxInfo=1/0/N:10,11,12,6,8,5,3,9,7,4,1,2/E:(1,2,3)/rA:30BrClCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s6;s1s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7399056 0.3712315 0.2939349 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= 6216 NPrTT= 29451 LenC2= 5982 LenP2D= 20172. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 1.82D-03 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -864.394772489736 -864.464325561477 -0.069553071741 -864.669212792321 -0.204887230843 -864.671051489464 -0.001838697143 -864.679419701856 -0.008368212392 -864.679539938487 -0.000120236631 -864.679555354391 -0.000015415904 -864.679555589522 -0.000000235131 -864.679555620324 -0.000000030802 -864.679555626743 -0.000000006419 -864.679555627038 -0.000000000295 -864.679555627045 -0.000000000007 -864.679555627032 0.000000000012 -864.679555627 13 8.522122484612e+02 -3.705125951049e+03 1.148496068401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=96172966. IVT= 102541 IEndB= 102541 NGot= 939524096 MDV= 845638196 LenX= 845638196 LenY= 845610530 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523627 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=96079314. 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 91 vectors produced by pass 0 Test12= 6.25D-15 1.08D-09 XBig12= 1.78D+02 3.98D+00. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.25D-15 1.08D-09 XBig12= 1.32D+01 1.08D+00. 90 vectors produced by pass 2 Test12= 6.25D-15 1.08D-09 XBig12= 6.58D-02 6.17D-02. 90 vectors produced by pass 3 Test12= 6.25D-15 1.08D-09 XBig12= 2.95D-05 5.19D-04. 42 vectors produced by pass 4 Test12= 6.25D-15 1.08D-09 XBig12= 2.10D-09 3.60D-06. 3 vectors produced by pass 5 Test12= 6.25D-15 1.08D-09 XBig12= 9.67D-14 2.65D-08. 1 vectors produced by pass 6 Test12= 6.25D-15 1.08D-09 XBig12= 1.57D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 407 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.929 12.098 140.294 3.688 7.549 110.300 199.553 39.090 263.090 14.579 30.981 183.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1592.800S 2018-04-13T01:22:16.000+02:00 -100.68803 -9.97733 -9.97340 -9.91643 -9.91329 -9.90816 -9.90586 -9.89715 -9.88228 -9.88211 -9.88196 -9.16668 -6.99192 -6.97927 -6.97892 -0.80514 -0.75189 -0.74403 -0.70850 -0.68089 -0.65770 -0.61629 -0.61567 -0.56877 -0.56263 -0.49670 -0.47829 -0.45487 -0.41624 -0.41050 -0.40118 -0.39509 -0.39313 -0.37963 -0.36714 -0.36051 -0.33734 -0.33237 -0.32591 -0.32468 -0.31366 -0.31042 -0.29942 -0.29565 -0.27752 -0.26880 -0.26639 -0.26001 -0.25318 -0.24664 -0.24376 -0.08045 -0.02311 0.03406 0.03666 0.05134 0.07721 0.08874 0.09651 0.10289 0.10800 0.11144 0.11517 0.12236 0.12750 0.13838 0.14342 0.14999 0.15602 0.16165 0.16768 0.17949 0.18337 0.18475 0.19173 0.19509 0.20159 0.20771 0.20933 0.22109 0.22530 0.23442 0.25618 0.26298 0.28400 0.28735 0.30399 0.30881 0.31557 0.31776 0.32859 0.33950 0.34678 0.36315 0.37308 0.38451 0.38757 0.39643 0.40128 0.40647 0.42486 0.43611 0.44197 0.45017 0.45365 0.47303 0.48637 0.51251 0.51733 0.52112 0.54491 0.56077 0.57609 0.60627 0.63411 0.68501 0.71160 0.73402 0.75123 0.78365 0.80677 0.85130 0.89055 0.93782 0.95146 0.95858 0.97577 1.00711 1.01848 1.04129 1.04571 1.06790 1.08114 1.09038 1.11793 1.12354 1.13260 1.15198 1.16422 1.20505 1.22058 1.23578 1.26586 1.29296 1.31731 1.32444 1.33147 1.44131 1.46622 5.91611 5.91775 5.93852 6.60740 8.71008 22.42509 22.52450 22.57850 22.61025 22.64532 22.64910 22.65384 22.68278 22.68808 22.70519 217.56461 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 Br Cl C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.046330 -0.087610 0.041790 0.324769 -0.450779 -0.466932 -0.403961 -0.423548 -0.434017 -0.745115 -0.751531 -0.745964 0.201350 0.253492 0.234544 0.221137 0.227170 0.313671 0.244053 0.233590 0.327608 0.215764 0.211021 0.212826 0.216473 0.221774 0.211445 0.217526 0.210829 0.214956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Cl C C C C C C C C C C -0.046330 -0.087610 0.243139 0.324769 0.037257 -0.018625 -0.090290 0.054095 -0.106409 -0.105504 -0.101839 -0.102652 0.00000 6.44407281e-01 -2.51094551e-01 1.87123973e-01 1.39929251e+02 1.20979982e+01 1.40294436e+02 3.68772173e+00 7.54941459e+00 1.10299701e+02 -23.1036 -11.2300 -4.2398 0.0016 0.0021 0.0028 27.1420 48.7019 106.5568 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8381 48.6449 106.5438 139.7869 147.3711 174.6930 206.4243 237.8802 239.7870 252.6425 257.5314 314.3235 323.9586 326.1077 340.5913 382.0510 432.1151 455.2006 476.9157 503.8727 535.7011 626.1745 661.1267 762.6169 805.2365 841.9601 878.0354 908.0490 916.1488 920.3216 931.3628 936.6514 974.1017 1012.1626 1016.2357 1036.7728 1073.7264 1084.0272 1125.1765 1147.9094 1172.3829 1175.9255 1195.8969 1206.8454 1232.2403 1241.8509 1257.3539 1290.6819 1308.8454 1325.1163 1338.2605 1344.2500 1348.6967 1367.0147 1374.3899 1376.6419 1403.2390 1443.6314 1447.8647 1461.0192 1466.8217 1467.9066 1471.6267 1485.4924 1489.7669 1500.6163 2948.7115 2970.2420 2971.1101 2975.4103 2976.5332 2983.0493 2994.6186 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