Gaussian 09 GINC-KIMIK2107 CBGUSER 000148899 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 327.0400999999998 0 1 AuxInfo=1/0/N:15,21,20,19,18,14,13,17,16,2,1,8,7,12,11,10,9,4,3,6,5/CRV:8.3,9.3,14.2,15.2,18.1,19.1,20.1,21.1/rA:37ClClO1O1O1O1NNNNN2N2CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;s7;s8s13;s13;s3s7s9;s4s8s10;s9;s10;s1s18;s2s19;s13;s14;s14;s15;s15;s15;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17569.inp" -scrdir="/scratch/" chk=000148899.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000148899 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 35 35 16 16 16 16 14 14 14 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 15 15 15 18 18 18 19 19 19 20 20 21 21 20 21 16 17 11 12 13 16 28 14 17 29 11 16 18 12 17 19 14 15 22 23 24 25 26 27 20 30 31 21 32 33 34 35 36 37 1.7809 1.7809 1.2354 1.2352 1.2357 1.2357 1.444 1.3938 1.0137 1.4452 1.3931 1.0134 1.4913 1.4036 1.4575 1.491 1.4038 1.4576 1.5297 1.5257 1.0974 1.0962 1.0957 1.0955 1.0957 1.0948 1.5195 1.0963 1.0973 1.5194 1.0962 1.0974 1.0944 1.0946 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 13 13 16 14 14 17 11 11 16 12 12 17 5 6 7 7 7 14 14 15 8 8 8 13 13 23 13 13 13 25 25 26 3 3 7 4 4 8 9 9 9 20 20 30 10 10 10 21 21 32 1 1 1 18 18 34 2 2 2 19 19 36 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 28 28 17 29 29 16 18 18 17 19 19 9 10 14 15 22 15 22 22 13 23 24 23 24 24 25 26 27 26 27 27 7 9 9 8 10 10 20 30 31 30 31 31 21 32 33 32 33 33 18 34 35 34 35 35 19 36 37 36 37 37 122.0278 117.3185 120.3976 121.983 117.1497 120.8648 120.1589 118.4624 121.3784 120.1692 118.4665 121.3639 113.6059 113.6114 111.0669 110.6045 107.7798 112.6877 107.268 107.1778 113.1753 108.9468 106.6845 110.4887 109.9301 107.3887 111.7398 110.5178 110.9622 107.1841 108.2821 107.996 121.856 122.7198 115.4241 121.9091 122.7232 115.3676 112.5864 109.9585 107.8572 111.4676 108.8346 105.8397 112.5951 109.9542 107.8508 111.4701 108.8227 105.8507 111.3336 107.5338 107.6727 111.1647 111.1125 107.8476 111.3339 107.6858 107.5461 111.0964 111.1674 107.8362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 28 28 28 13 13 28 28 17 17 17 29 29 29 14 14 29 29 16 18 11 11 18 18 11 11 11 16 16 16 17 19 12 12 19 19 12 12 12 17 17 17 7 7 7 15 15 15 22 22 22 7 7 7 14 14 14 22 22 22 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 16 16 16 16 14 14 14 14 14 14 17 17 17 17 11 11 16 16 16 16 18 18 18 18 18 18 12 12 17 17 17 17 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 14 15 22 14 15 22 3 9 3 9 13 23 24 13 23 24 4 10 4 10 5 5 3 7 3 7 20 30 31 20 30 31 6 6 4 8 4 8 21 32 33 21 32 33 8 23 24 8 23 24 8 23 24 25 26 27 25 26 27 25 26 27 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 87.1679 -146.9298 -30.0635 -87.0354 38.8669 155.7332 0.0035 179.9035 174.0319 -6.0681 -90.0067 33.327 148.9692 89.4206 -147.2456 -31.6034 0.0136 179.9105 -179.3928 0.5041 179.9933 -0.2011 179.7902 -0.1088 -0.0096 -179.9086 -89.7977 35.1457 150.1117 90.0054 -145.0512 -30.0852 179.9995 -0.2094 179.7863 -0.1097 0.0014 -179.8945 -89.784 35.1658 150.1391 90.0044 -145.0458 -30.0725 64.5804 -57.8994 -176.2485 -60.155 177.3652 59.0161 -177.8763 59.644 -58.7052 -59.7646 59.4996 179.2769 65.2234 -175.5124 -55.7351 -177.0022 -57.7379 62.0393 -179.801 60.3287 -59.7901 56.085 -63.7853 176.0959 -60.2763 179.8535 59.7347 -179.8055 -59.7887 60.3067 56.0776 176.0944 -63.8102 -60.2912 59.7256 179.821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 222 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 37 37 37 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= 13861 NPrTT= 69122 LenC2= 11469 LenP2D= 35328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.50D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00118 0.00217 0.00422 0.00498 0.00517 0.00740 0.00819 0.01067 0.01148 0.01197 0.01429 0.01614 0.01688 0.01907 0.02475 0.03563 0.03744 0.04103 0.04459 0.04537 0.04627 0.04785 0.04857 0.05074 0.05296 0.05463 0.05494 0.05531 0.05566 0.05646 0.05896 0.05987 0.06095 0.06503 0.09088 0.09302 0.09636 0.12455 0.12586 0.13094 0.14769 0.15276 0.15691 0.15959 0.15989 0.16008 0.16027 0.16087 0.16119 0.17268 0.18054 0.19070 0.21797 0.22016 0.22226 0.22358 0.22638 0.23121 0.23855 0.24724 0.24868 0.25023 0.25068 0.25227 0.26463 0.27253 0.27621 0.29271 0.29819 0.30031 0.30350 0.30584 0.32367 0.33813 0.33947 0.34015 0.34067 0.34087 0.34133 0.34169 0.34199 0.34247 0.34271 0.34301 0.34307 0.34392 0.35093 0.35517 0.36655 0.37132 0.37951 0.39211 0.41452 0.43493 0.45067 0.45304 0.45596 0.46492 0.47162 0.53198 0.81123 0.88169 0.88391 0.89045 RFO step: Lambda=-3.19274799D-08. 1 2 0.00090359 0.00000053 0.00000033 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 3.55805 3.55826 2.38017 2.38306 2.41786 2.41081 2.78840 2.58966 1.93707 2.77887 2.59516 1.93602 2.63311 2.76145 2.79648 2.64797 2.75603 2.79922 2.95225 2.90806 2.08896 2.08478 2.08785 2.09153 2.08477 2.08651 2.90555 2.08514 2.07938 2.90960 2.08520 2.07928 2.07693 2.07746 2.07696 2.07707 2.11415 2.08733 2.04169 2.12121 2.11786 2.04412 2.02811 2.14320 2.10314 2.03314 2.14627 2.10376 2.00883 2.00540 1.91343 1.91495 1.87472 1.97281 1.86385 1.92104 1.97118 1.88958 1.90073 1.89856 1.90996 1.89227 1.94615 1.93232 1.92671 1.88610 1.88416 1.88647 2.20279 2.09367 1.98671 2.20607 2.08549 1.99163 1.93373 1.88105 1.87101 1.92167 1.93049 1.92472 1.94422 1.87666 1.87534 1.91748 1.92356 1.92574 1.89073 1.84864 1.85009 1.96206 1.95739 1.94706 1.88045 1.85008 1.84757 1.96843 1.96120 1.94702 1.33051 -2.77641 -0.68845 -1.50195 0.67431 2.76227 0.24864 -2.89997 3.08884 -0.05976 -1.63722 0.46621 2.52032 1.50371 -2.67604 -0.62193 -0.02737 3.11142 3.11485 -0.02954 3.07531 0.07487 -2.99692 0.15120 0.00698 -3.12808 -1.52728 0.57621 2.64795 1.76134 -2.41836 -0.34662 -3.12283 0.02460 3.13186 -0.00714 -0.01541 3.12877 -1.50655 0.59526 2.66818 1.64110 -2.54027 -0.46735 1.02698 -1.07131 -3.13577 -1.11534 3.06955 1.00510 3.05284 0.95454 -1.10991 -1.07494 1.02564 3.11390 1.06653 -3.11607 -1.02782 -3.13433 -1.03375 1.05451 -3.13873 1.10774 -1.10294 1.06528 -0.97143 3.10107 -1.06641 -3.10312 0.96938 3.11539 -1.13214 1.08687 1.03775 3.07341 -0.99076 -1.08784 0.94781 -3.11636 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00006 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00007 0.00000 -0.00004 -0.00006 0.00003 0.00007 -0.00008 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00012 0.00002 0.00009 -0.00013 0.00011 0.00012 0.00007 0.00004 0.00003 0.00003 0.00003 0.00004 0.00004 0.00002 -0.00003 0.00003 -0.00002 -0.00010 0.00004 0.00003 0.00003 0.00005 0.00004 0.00003 0.00000 0.00012 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00008 0.00010 0.00002 0.00004 -0.00006 -0.00005 0.00009 -0.00002 0.00003 0.00011 -0.00002 -0.00007 -0.00003 -0.00002 0.00000 0.00006 -0.00006 0.00007 -0.00005 0.00007 0.00001 -0.00006 -0.00003 0.00001 0.00000 0.00001 0.00007 -0.00008 0.00006 0.00000 -0.00006 0.00004 -0.00004 -0.00007 -0.00003 0.00002 0.00008 0.00000 -0.00004 -0.00006 0.00006 0.00011 -0.00008 -0.00005 -0.00003 0.00003 0.00015 0.00000 -0.00011 -0.00002 0.00005 0.00004 0.00003 0.00003 -0.00013 -0.00037 -0.00039 -0.00034 -0.00089 -0.00091 -0.00086 -0.00029 -0.00027 0.00023 0.00026 0.00027 0.00018 0.00015 -0.00026 -0.00035 -0.00037 -0.00040 -0.00042 0.00010 0.00009 0.00019 0.00002 -0.00019 -0.00022 -0.00005 -0.00007 0.00145 0.00142 0.00145 0.00129 0.00126 0.00129 0.00006 0.00000 -0.00009 -0.00008 -0.00003 -0.00002 0.00044 0.00049 0.00034 0.00038 0.00043 0.00028 0.00001 0.00006 0.00012 0.00000 0.00005 0.00011 0.00010 0.00015 0.00021 -0.00017 -0.00015 -0.00018 -0.00019 -0.00017 -0.00020 -0.00031 -0.00029 -0.00032 -0.00004 -0.00006 -0.00003 0.00001 -0.00002 0.00001 -0.00009 -0.00011 -0.00008 0.00028 0.00034 0.00021 0.00028 0.00035 0.00022 0.00027 0.00034 0.00021 -0.00005 -0.00009 0.00003 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00007 0.00002 0.00000 -0.00002 0.00009 0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00011 0.00004 0.00002 0.00003 -0.00005 0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00009 0.00007 0.00000 0.00005 -0.00002 -0.00006 -0.00003 0.00007 0.00002 0.00003 -0.00003 -0.00007 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00006 0.00008 0.00006 -0.00007 0.00000 -0.00004 0.00004 -0.00005 -0.00001 0.00007 -0.00001 -0.00003 -0.00005 0.00004 0.00003 0.00002 -0.00001 0.00001 0.00006 0.00005 -0.00008 0.00001 -0.00004 0.00006 0.00005 0.00005 -0.00005 -0.00002 -0.00008 -0.00030 -0.00028 -0.00028 -0.00076 -0.00074 -0.00074 -0.00032 -0.00028 0.00014 0.00018 0.00008 0.00011 0.00011 -0.00011 -0.00009 -0.00009 -0.00009 0.00003 0.00010 0.00022 0.00006 -0.00010 -0.00008 -0.00011 0.00007 0.00004 0.00086 0.00085 0.00083 0.00069 0.00068 0.00066 0.00003 0.00002 -0.00022 -0.00033 -0.00022 -0.00033 -0.00044 -0.00045 -0.00047 -0.00044 -0.00046 -0.00048 0.00029 0.00024 0.00032 0.00026 0.00021 0.00029 0.00035 0.00030 0.00038 0.00002 0.00003 0.00002 0.00009 0.00010 0.00009 -0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00012 0.00003 0.00000 0.00011 0.00000 -0.00003 0.00008 0.00011 0.00018 0.00002 0.00017 0.00025 0.00009 0.00015 0.00023 0.00007 0.00002 -0.00009 -0.00001 -0.00004 0.00004 0.00007 -0.00011 -0.00001 -0.00001 -0.00003 -0.00004 0.00002 -0.00005 0.00004 0.00009 -0.00015 0.00020 0.00015 0.00009 0.00007 0.00004 0.00004 0.00004 0.00004 0.00005 0.00002 -0.00002 0.00004 0.00000 -0.00012 0.00005 0.00003 0.00002 0.00007 0.00006 0.00005 -0.00004 0.00024 0.00006 0.00000 0.00003 -0.00003 0.00004 -0.00011 0.00010 0.00002 0.00005 -0.00006 -0.00001 0.00000 0.00004 0.00002 0.00017 -0.00004 -0.00013 -0.00006 0.00005 0.00002 0.00008 -0.00009 0.00000 -0.00007 0.00005 0.00001 -0.00007 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00013 -0.00007 -0.00006 0.00001 -0.00001 -0.00012 -0.00003 0.00009 0.00007 -0.00002 -0.00009 -0.00003 0.00009 0.00013 -0.00009 -0.00003 0.00003 0.00008 0.00007 0.00001 -0.00015 0.00004 0.00010 0.00009 -0.00001 0.00001 -0.00021 -0.00067 -0.00067 -0.00063 -0.00165 -0.00165 -0.00161 -0.00061 -0.00055 0.00038 0.00043 0.00035 0.00029 0.00026 -0.00037 -0.00044 -0.00046 -0.00049 -0.00038 0.00021 0.00031 0.00025 -0.00008 -0.00027 -0.00032 0.00002 -0.00003 0.00231 0.00227 0.00228 0.00199 0.00194 0.00195 0.00008 0.00002 -0.00031 -0.00041 -0.00025 -0.00035 0.00000 0.00004 -0.00013 -0.00007 -0.00003 -0.00020 0.00030 0.00030 0.00044 0.00026 0.00026 0.00040 0.00045 0.00045 0.00059 -0.00015 -0.00012 -0.00016 -0.00010 -0.00007 -0.00011 -0.00033 -0.00030 -0.00034 0.00001 -0.00004 0.00009 0.00003 -0.00002 0.00012 -0.00009 -0.00014 0.00000 0.00038 0.00053 0.00024 0.00045 0.00060 0.00031 0.00042 0.00056 0.00027 3.55807 3.55817 2.38016 2.38302 2.41790 2.41088 2.78829 2.58965 1.93706 2.77884 2.59511 1.93604 2.63306 2.76149 2.79657 2.64782 2.75623 2.79937 2.95234 2.90813 2.08900 2.08482 2.08788 2.09157 2.08482 2.08653 2.90554 2.08518 2.07938 2.90947 2.08525 2.07930 2.07695 2.07753 2.07702 2.07712 2.11412 2.08757 2.04175 2.12121 2.11788 2.04409 2.02816 2.14309 2.10325 2.03315 2.14632 2.10370 2.00882 2.00540 1.91347 1.91497 1.87488 1.97278 1.86372 1.92098 1.97123 1.88960 1.90081 1.89847 1.90997 1.89219 1.94620 1.93233 1.92664 1.88609 1.88418 1.88647 2.20277 2.09368 1.98671 2.20620 2.08541 1.99157 1.93373 1.88104 1.87089 1.92163 1.93057 1.92479 1.94420 1.87657 1.87531 1.91756 1.92369 1.92565 1.89069 1.84867 1.85016 1.96213 1.95740 1.94692 1.88049 1.85018 1.84766 1.96841 1.96121 1.94681 1.32984 -2.77708 -0.68908 -1.50360 0.67266 2.76066 0.24803 -2.90052 3.08922 -0.05933 -1.63687 0.46650 2.52058 1.50334 -2.67647 -0.62239 -0.02786 3.11104 3.11505 -0.02923 3.07555 0.07479 -2.99719 0.15088 0.00701 -3.12811 -1.52496 0.57848 2.65023 1.76333 -2.41641 -0.34466 -3.12275 0.02462 3.13155 -0.00755 -0.01566 3.12842 -1.50655 0.59530 2.66805 1.64104 -2.54030 -0.46755 1.02729 -1.07101 -3.13533 -1.11507 3.06982 1.00550 3.05329 0.95499 -1.10933 -1.07509 1.02552 3.11374 1.06643 -3.11614 -1.02792 -3.13466 -1.03405 1.05417 -3.13873 1.10769 -1.10285 1.06531 -0.97145 3.10119 -1.06650 -3.10326 0.96938 3.11577 -1.13161 1.08711 1.03821 3.07401 -0.99046 -1.08742 0.94838 -3.11609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.004516 0.000904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.252681e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 15 15 15 18 18 18 19 19 19 20 20 21 21 20 21 16 17 11 12 13 16 28 14 17 29 11 16 18 12 17 19 14 15 22 23 24 25 26 27 20 30 31 21 32 33 34 35 36 37 1.8828 1.8829 1.2595 1.2611 1.2795 1.2757 1.4756 1.3704 1.0251 1.4705 1.3733 1.0245 1.3934 1.4613 1.4798 1.4012 1.4584 1.4813 1.5623 1.5389 1.1054 1.1032 1.1048 1.1068 1.1032 1.1041 1.5376 1.1034 1.1004 1.5397 1.1034 1.1003 1.0991 1.0993 1.0991 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 13 13 16 14 14 17 11 11 16 12 12 17 5 6 7 7 7 14 14 15 8 8 8 13 13 23 13 13 13 25 25 26 3 3 7 4 4 8 9 9 9 20 20 30 10 10 10 21 21 32 1 1 1 18 18 34 2 2 2 19 19 36 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 28 28 17 29 29 16 18 18 17 19 19 9 10 14 15 22 15 22 22 13 23 24 23 24 24 25 26 27 26 27 27 7 9 9 8 10 10 20 30 31 30 31 31 21 32 33 32 33 33 18 34 35 34 35 35 19 36 37 36 37 37 121.1321 119.5954 116.9802 121.5362 121.3444 117.1194 116.2024 122.7964 120.5012 116.4902 122.9723 120.5367 115.0976 114.901 109.6315 109.7184 107.4134 113.0338 106.7908 110.0675 112.9403 108.2647 108.9039 108.7796 109.4329 108.4188 111.506 110.714 110.3921 108.0655 107.9544 108.0867 126.2104 119.9584 113.83 126.3985 119.4896 114.1118 110.7944 107.7763 107.2011 110.1035 110.6088 110.2785 111.3959 107.5249 107.4491 109.8633 110.2119 110.3367 108.3306 105.9192 106.0022 112.418 112.1502 111.5586 107.7416 106.0018 105.858 112.7826 112.3683 111.5558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 28 28 28 13 13 28 28 17 17 17 29 29 29 14 14 29 29 16 18 11 11 18 18 11 11 11 16 16 16 17 19 12 12 19 19 12 12 12 17 17 17 7 7 7 15 15 15 22 22 22 7 7 7 14 14 14 22 22 22 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 13 13 13 13 13 13 16 16 16 16 14 14 14 14 14 14 17 17 17 17 11 11 16 16 16 16 18 18 18 18 18 18 12 12 17 17 17 17 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 14 15 22 14 15 22 3 9 3 9 13 23 24 13 23 24 4 10 4 10 5 5 3 7 3 7 20 30 31 20 30 31 6 6 4 8 4 8 21 32 33 21 32 33 8 23 24 8 23 24 8 23 24 25 26 27 25 26 27 25 26 27 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 76.2327 -159.0767 -39.4453 -86.0556 38.635 158.2664 14.2459 -166.1559 176.9778 -3.424 -93.806 26.7119 144.4036 86.1564 -153.3256 -35.6339 -1.5683 178.2713 178.4677 -1.6927 176.202 4.2895 -171.711 8.6631 0.4001 -179.2257 -87.5066 33.0143 151.7162 100.9175 -138.5616 -19.8597 -178.9251 1.4092 179.4425 -0.4092 -0.8832 179.2652 -86.3192 34.1061 152.8756 94.0282 -145.5465 -26.777 58.8418 -61.3818 -179.6663 -63.904 175.8724 57.5879 174.9147 54.6911 -63.5934 -61.5897 58.7647 178.413 61.1077 -178.5379 -58.8895 -179.5839 -59.2295 60.4189 -179.8362 63.4686 -63.1939 61.036 -55.6591 177.6784 -61.1008 -177.796 55.5415 178.4987 -64.8666 62.2732 59.4589 176.0936 -56.7666 -62.3289 54.3058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.0400999999998 AuxInfo=1/0/N:15,21,20,19,18,14,13,17,16,2,1,8,7,12,11,10,9,4,3,6,5/CRV:8.3,9.3,14.2,15.2,18.1,19.1,20.1,21.1/rA:37ClClO1O1O1O1NNNNN2N2CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;s7;s8s13;s13;s3s7s9;s4s8s10;s9;s10;s1s18;s2s19;s13;s14;s14;s15;s15;s15;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.772822 0.000000 4.823956 8.161014 0.000000 7.407267 4.823903 3.935606 0.000000 4.618749 5.771304 4.601568 4.749569 0.000000 11.594590 4.618706 8.075122 4.601519 7.770757 0.000000 6.182341 6.847967 2.299211 3.045253 3.980384 6.259238 0.000000 8.771649 6.181372 4.453638 2.299043 6.101488 3.979156 2.982547 0.000000 4.057687 6.703379 2.317523 3.745567 2.286202 7.638856 2.364859 4.882046 0.000000 9.464449 4.057763 5.960075 2.317596 6.012187 2.286074 4.396218 2.363708 5.577769 0.000000 4.911531 5.786121 3.657705 3.878152 1.235726 7.035425 2.751369 4.983299 1.491254 5.203076 0.000000 10.702161 4.911435 6.945576 3.657614 7.125104 1.235714 5.163339 2.750151 6.707871 1.491037 6.260009 0.000000 7.296636 7.671665 2.817039 3.500017 5.420330 6.181499 1.444003 2.483728 3.720105 4.525672 4.187812 4.988463 0.000000 8.089345 7.296633 3.428657 2.817077 6.143345 5.420325 2.452195 1.445238 4.469424 3.720124 4.953326 4.187812 1.529731 0.000000 8.333559 8.106117 4.184167 4.540946 6.055686 6.083983 2.442055 3.017473 4.737862 4.913925 4.848389 4.971234 1.525726 2.543298 0.000000 4.899736 7.204839 1.235388 3.361712 3.570208 7.291715 1.393785 3.985119 1.403619 5.225648 2.509419 6.222049 2.482438 3.276709 3.696357 0.000000 8.412395 4.899765 4.614552 1.235222 5.438031 3.570354 3.240170 1.393092 4.540470 1.403820 4.477728 2.509531 3.336351 2.482383 4.042842 3.990599 0.000000 2.729376 7.417534 2.837677 4.723416 2.684831 8.874513 3.726654 6.134872 1.457459 6.738578 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2.183091 6.389198 4.907301 4.571136 6.218081 6.661221 6.445305 7.132937 4.360641 6.716543 1.808292 0.000000 9.696610 2.931529 7.475232 3.797704 5.833064 2.429377 6.298072 4.424568 6.427356 2.096700 5.681639 2.660322 6.664188 5.782583 7.117031 6.665833 3.375007 7.208681 1.103438 8.549262 2.177787 7.620358 5.867985 6.408608 6.394039 7.927180 7.655259 5.796995 4.432230 6.735629 7.501483 0.000000 8.089702 2.963219 6.072120 2.434579 4.745475 3.745227 5.338743 3.946835 5.067882 2.093403 4.578684 3.362260 5.876253 5.024354 6.677984 5.385301 2.615206 5.652233 1.100305 7.072306 2.179895 6.697143 4.819372 5.814850 6.180660 7.444209 7.311688 5.008573 4.371493 5.150444 5.847096 1.808908 0.000000 2.426557 7.436075 4.454204 5.971618 2.896958 9.276002 4.855446 7.286711 2.801974 7.486733 3.178717 8.502904 6.254276 7.066991 7.097168 3.972348 6.745988 2.204746 7.473130 1.099062 6.768139 6.373048 6.768768 8.096475 7.256576 6.832712 8.121818 4.793607 8.067840 2.524847 3.111060 8.546042 7.202524 0.000000 2.427932 8.563273 3.376625 5.995167 4.065658 9.754138 4.424349 7.077162 2.796015 7.815640 3.783564 8.798227 5.593098 6.498476 6.567927 3.352684 6.787443 2.201642 8.065430 1.099342 7.657648 5.407617 6.114244 7.413026 6.997123 6.265231 7.471331 4.736187 7.926699 3.107054 2.526538 9.167837 7.721091 1.817810 0.000000 7.156898 2.427853 5.839945 3.199324 2.820631 4.105967 4.629579 4.426622 4.045699 2.832011 2.978646 3.818103 5.615832 5.425216 6.154079 4.788551 3.295880 4.812242 2.211160 5.894161 1.099082 6.523120 5.468454 6.406915 5.539546 6.611346 7.048067 3.924162 4.795345 4.310416 5.455892 3.111083 2.524508 5.671672 6.591221 0.000000 8.937399 2.425834 7.269555 4.312709 4.409223 2.920075 5.680205 4.823270 5.644129 2.805835 4.479641 3.178232 6.401740 6.102088 6.587483 6.173390 3.899747 6.567471 2.206088 7.600322 1.099140 7.436147 6.386238 6.916380 5.733230 7.111168 7.362281 4.859462 4.811598 6.121021 7.196621 2.529103 3.108781 7.300456 8.230645 1.817630 0.000000 0.2745087 0.1536927 0.1075789 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 69122 LenC2= 11669 LenP2D= 36031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.48D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 243 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1900.06527118779 -1900.00032958639 0.064941601397 -1899.78145201129 0.218877575099 -1896.54981781507 3.231634196220 -1896.54999804704 -0.000180231967 -1893.30634769854 3.243650348501 -1896.03003378548 -2.723686086947 -1826.36883219670 69.661201588789 -1893.80839005863 -67.439557861937 -1898.49039342834 -4.682003369704 -1900.25594228397 -1.765548855628 -1900.17740342029 0.078538863675 -1900.16574851557 0.011654904722 -1900.58819368897 -0.422445173399 -1900.57895172876 0.009241960211 -1900.59867209503 -0.019720366278 -1900.60921794062 -0.010545845586 -1900.60962457624 -0.000406635625 -1900.60965094844 -0.000026372191 -1900.60965530842 -0.000004359981 -1900.60965740715 -0.000002098736 -1900.60965806113 -0.000000653975 -1900.60965841985 -0.000000358722 -1900.60965851236 -0.000000092512 -1900.60965853595 -0.000000023585 -1900.60965853784 -0.000000001896 -1900.60965853801 -0.000000000170 -1900.60965853801 0.000000000004 -1900.60965854 28 1.894814216548e+03 -8.496977996382e+03 2.693155425647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072954. IVT= 221928 IEndB= 221928 NGot= 2818572288 MDV= 2260186195 LenX= 2260186195 LenY= 2260119190 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.83828791e-01 -1.72532498e+00 -7.89098970e-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 31 32 33 34 35 36 37 17 17 8 8 8 8 7 7 7 7 7 7 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 0.026476312 0.015273230 0.018876340 -0.005924644 0.033471209 0.009800175 0.025686721 -0.018790393 0.028648649 0.024998536 0.027832091 0.020543674 0.011508264 0.026712778 -0.004079089 -0.022479798 0.015854918 -0.006121197 0.015731640 0.015721967 -0.003515037 -0.013335395 0.014777338 -0.002865561 0.002105384 0.034254949 -0.018324373 -0.035285415 0.006558865 -0.015000638 -0.010374401 -0.041924228 0.014250813 0.038015681 -0.016468196 0.013098734 0.006223698 -0.013620130 0.001379235 -0.000413608 -0.004895182 0.011054840 0.000082983 0.001540434 -0.005228048 -0.044341458 -0.007939961 -0.028923946 -0.004436049 -0.047706948 -0.015564319 -0.000594622 -0.002491594 0.019664082 0.004926541 0.005244100 0.018584239 -0.017069179 -0.014711804 -0.026137111 0.006762199 -0.026965664 -0.019641816 0.004794751 -0.001887657 0.004884720 0.004374099 0.002129321 0.002432493 0.000830163 -0.007826763 0.001067638 -0.006356083 0.003758789 -0.002387335 0.004070493 -0.000796942 -0.003317199 -0.002566384 -0.005418235 0.001039322 0.000900607 0.008363524 -0.003983684 -0.009604966 0.002963604 -0.002739042 -0.001661899 0.005848076 -0.005394355 -0.000452022 -0.004065610 0.003318700 -0.006812860 -0.001512768 -0.004308114 0.004219830 -0.000260213 0.003077765 -0.000389379 0.003305014 -0.004034169 -0.000598433 -0.004664770 0.001876458 0.004780325 -0.001033518 0.001576991 -0.003791634 -0.000629633 -0.003609833 0.047706948 0.015143103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1900.63621943611 -1900.63629149652 -0.000072060408 -1900.63628099020 0.000010506320 -1900.63629171044 -0.000010720235 -1900.63648396251 -0.000192252080 -1900.63648396916 -0.000000006648 -1900.63648405904 -0.000000089874 -1900.63648442746 -0.000000368421 -1900.63648454669 -0.000000119235 -1900.63648454997 -0.000000003279 -1900.63648455031 -0.000000000342 -1900.63648455040 -0.000000000087 -1900.63648455042 -0.000000000018 -1900.63648455 13 1.893840948735e+03 -8.554624064544e+03 2.722507291605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072954. IVT= 221928 IEndB= 221928 NGot= 2818572288 MDV= 2260186195 LenX= 2260186195 LenY= 2260119190 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695824 -100.695228 -18.824659 -18.818411 -18.777953 -18.770941 -14.153655 -14.147622 -14.108269 -14.102899 -14.062574 -14.051681 -10.070016 -10.061726 -9.976405 -9.969808 -9.969207 -9.968605 -9.966010 -9.963968 -9.921478 -9.174431 -9.173826 -7.000407 -6.999813 -6.986538 -6.986186 -6.985942 -6.985563 -1.088144 -1.081368 -1.005560 -0.997745 -0.912782 -0.907757 -0.888653 -0.869236 -0.785851 -0.784812 -0.743647 -0.718962 -0.713698 -0.679470 -0.651966 -0.642878 -0.609808 -0.597035 -0.571242 -0.559665 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22403 0.97401 1.01230 1.08429 0.92610 1.79342 1.79807 1.79581 0.22845 0.22803 0.22819 0.80011 0.86016 0.83155 0.80274 0.87408 0.83331 0.74383 1.22403 0.97402 1.01226 1.08462 0.92551 1.80298 1.78328 1.80102 0.22764 0.22921 0.22779 0.92265 0.67157 0.89765 0.97188 0.59573 0.94089 1.13252 0.85917 0.97475 0.85640 1.10956 1.21642 1.05371 0.35746 0.38824 0.30700 1.13252 0.85917 0.97267 0.86399 1.09603 1.23647 1.04861 0.30751 0.39763 0.34690 1.13274 0.85887 0.99053 0.93737 1.22840 0.92670 1.13773 0.42723 0.19806 0.40781 1.13274 0.85885 0.99271 0.93135 1.01242 1.23486 1.04459 0.28094 0.37064 0.36885 1.15912 0.83115 0.82293 0.71757 1.05062 0.99934 1.07456 0.26533 0.17493 0.28949 1.15910 0.83120 0.82046 0.70597 1.03293 0.95846 1.13569 0.22692 0.09962 0.40865 1.15944 0.83069 0.84782 0.73149 1.00797 0.96886 1.03110 0.21396 0.13608 0.24180 1.15945 0.83070 0.84762 0.72862 0.97509 0.96873 1.06259 0.14111 0.15109 0.31441 1.16041 0.82970 0.95258 0.84875 0.93362 0.92011 0.85476 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0.50357 0.21963 0.50882 0.20712 0.50938 0.21181 0.50742 0.19022 0.50897 0.21153 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl O O O O N N N N N N 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 -0.038460 -0.036586 -0.255224 -0.261475 -0.245426 -0.227954 -0.385046 -0.378999 -0.169216 -0.179402 0.033860 0.036230 -0.040912 -0.413598 -0.722506 0.356397 0.345775 -0.333680 -0.333796 -0.568065 -0.575383 0.261411 0.286051 0.232281 0.214387 0.248355 0.225150 0.337677 0.344415 0.272720 0.281160 0.268317 0.276800 0.284060 0.278810 0.302366 0.279506 0.00000 -5.96595970e-01 -2.36846849e+00 -7.49897448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5164 -6.0200 -1.9060 6.4941 -162.0545 -141.0274 -139.0275 4.4795 -11.7167 5.1918 -14.6847 6.3424 8.3423 4.4795 -11.7167 5.1918 -77.1453 -245.4818 -23.1281 -43.9708 -76.3277 -13.0114 -29.6909 -43.5527 -8.1447 3.9467 -8353.6279 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-0.000021321 -0.000005844 0.000026448 0.000027500 -0.000027242 0.000025487 0.000051361 -0.000000701 -0.000015526 0.000006369 0.000010347 0.000002104 0.000009014 0.000003148 -0.000012701 0.000009649 -0.000009213 0.000005788 -0.000006645 0.000009485 0.000000784 -0.000010951 -0.000001613 -0.000008744 0.000006442 0.000013816 0.000002417 -0.000005926 -0.000002974 0.000002613 -0.000009404 -0.000007209 0.000009222 -0.000005155 0.000000437 -0.000004288 -0.000003865 -0.000017634 -0.000004542 0.000009093 -0.000005067 -0.000003324 0.000014015 0.000002870 -0.000004324 -0.000019656 0.000002809 -0.000017204 -0.000017807 0.000010868 -0.000012769 -0.000017961 0.000002255 -0.000009715 -0.000017469 327.0400999999998 AuxInfo=1/0/N:15,21,20,19,18,14,13,17,16,2,1,8,7,12,11,10,9,4,3,6,5/CRV:8.3,9.3,14.2,15.2,18.1,19.1,20.1,21.1/rA:37ClClO1O1O1O1NNNNN2N2CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;s7;s8s13;s13;s3s7s9;s4s8s10;s9;s10;s1s18;s2s19;s13;s14;s14;s15;s15;s15;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000148899 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C9H16Cl2N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.0400999999998 0 1 AuxInfo=1/0/N:15,21,20,19,18,14,13,17,16,2,1,8,7,12,11,10,9,4,3,6,5/CRV:8.3,9.3,14.2,15.2,18.1,19.1,20.1,21.1/rA:37ClClO1O1O1O1NNNNN2N2CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;s7;s8s13;s13;s3s7s9;s4s8s10;s9;s10;s1s18;s2s19;s13;s14;s14;s15;s15;s15;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22512.inp" -scrdir="/scratch/" chk=000148899-Freq.chk nprocshared=8 mem=21GB #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 000148899 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 35 35 16 16 16 16 14 14 14 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000041 0.103898 0.028421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.996736e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2037.6393239908 258 592 258 89 89 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.0400999999998 AuxInfo=1/0/N:15,21,20,19,18,14,13,17,16,2,1,8,7,12,11,10,9,4,3,6,5/CRV:8.3,9.3,14.2,15.2,18.1,19.1,20.1,21.1/rA:37ClClO1O1O1O1NNNNN2N2CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;s7;s8s13;s13;s3s7s9;s4s8s10;s9;s10;s1s18;s2s19;s13;s14;s14;s15;s15;s15;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.594453 0.000000 4.981251 7.977657 0.000000 6.844639 4.910736 3.750203 0.000000 4.724517 4.733737 4.602874 4.093512 0.000000 10.804133 4.711582 7.822431 4.604448 6.574671 0.000000 6.298650 7.001300 2.346001 3.210990 3.916197 6.082144 0.000000 8.502408 6.294377 4.356775 2.351922 5.449632 3.919803 2.956496 0.000000 4.135568 6.209229 2.357976 3.341354 2.256317 6.987313 2.373081 4.528256 0.000000 8.775998 4.136017 5.765577 2.351169 4.981216 2.257517 4.373990 2.376837 5.021561 0.000000 4.981496 5.249494 3.574022 3.349001 1.279477 6.128803 2.636998 4.401653 1.393382 4.407125 0.000000 9.965163 4.974208 6.650224 3.583814 5.977376 1.275743 4.951813 2.644476 6.037598 1.401246 5.337423 0.000000 7.519825 7.896116 2.901543 3.670203 5.343430 6.119389 1.475556 2.528625 3.752207 4.595141 4.067783 4.897731 0.000000 8.096305 7.448021 3.429527 2.900714 5.793651 5.381909 2.483320 1.470515 4.321959 3.765112 4.603410 4.106608 1.562261 0.000000 8.655924 8.438429 4.312372 4.772878 6.042085 6.051642 2.465293 3.105875 4.821092 5.043884 4.810712 4.944064 1.538879 2.586533 0.000000 5.066346 7.048959 1.259532 3.182149 3.571621 6.909646 1.370389 3.765296 1.461298 4.938738 2.423839 5.796219 2.479138 3.171430 3.735872 0.000000 7.885345 5.039349 4.404431 1.261063 4.641708 3.572906 3.240442 1.373299 4.060635 1.458425 3.802564 2.431785 3.389797 2.482109 4.165435 3.708766 0.000000 2.780300 6.631559 2.847321 4.151630 2.740447 8.128481 3.747628 5.741018 1.479833 6.068333 2.522930 7.225374 5.016659 5.461650 6.201798 2.553518 5.126314 0.000000 8.645735 2.771830 6.441014 2.837486 4.805117 2.746057 5.302563 3.752538 5.324605 1.481285 4.603287 2.533173 5.796034 5.028823 6.356455 5.603661 2.552745 6.121607 0.000000 1.882837 7.703544 3.677271 5.610526 3.323175 9.342607 4.568474 6.983652 2.483852 7.394840 3.319979 8.468022 5.868458 6.604105 6.889216 3.463427 6.487721 1.537553 7.458618 0.000000 8.189443 1.882949 6.656222 3.554639 3.916456 3.342723 5.360757 4.555183 5.046718 2.495780 4.022980 3.330466 6.153540 5.753778 6.595056 5.643580 3.411255 5.827232 1.539692 6.968487 0.000000 7.401227 8.801275 2.582515 4.355156 5.940422 7.178601 2.091771 3.440173 4.058413 5.577275 4.673495 5.937778 1.105429 2.158796 2.181175 2.627209 4.274072 5.126948 6.733659 5.852356 7.120356 0.000000 7.496012 7.391709 2.885065 2.532492 5.687883 5.907531 2.730427 2.096754 4.032933 4.013187 4.563209 4.650493 2.183447 1.103216 3.520702 2.911676 2.588592 4.939731 5.064881 6.176398 5.856305 2.436437 0.000000 9.063017 8.338416 4.232982 3.847725 6.890278 5.778432 3.434606 2.106139 5.384893 4.440422 5.690692 4.531318 2.193138 1.104841 2.814290 4.152283 3.307286 6.491422 5.783925 7.598701 6.633630 2.506708 1.791087 0.000000 8.977333 7.746393 4.914037 4.599146 5.793347 5.128537 2.755794 2.823671 4.964567 4.389773 4.649219 4.115762 2.200440 2.868688 1.106791 4.119706 3.794073 6.418645 5.703631 7.174165 5.873764 3.110858 3.878307 3.192345 0.000000 8.502487 8.971442 4.486935 5.521284 6.095276 6.870492 2.719874 4.109508 4.902089 5.891347 4.902596 5.827230 2.187736 3.542797 1.103210 3.900117 5.035417 6.251819 7.116075 6.697781 7.160808 2.524932 4.352314 3.820347 1.788673 0.000000 9.567688 9.249665 4.980206 5.419849 7.105737 6.426047 3.426072 3.474912 5.798055 5.586692 5.864870 5.322507 2.184344 2.833038 1.104133 4.602794 4.724726 7.130471 6.988832 7.847987 7.390770 2.528167 3.811702 2.610966 1.788158 1.786759 0.000000 6.521401 6.339679 3.221056 3.237708 3.375253 5.486800 1.025053 3.001228 2.463366 3.952471 2.147670 4.469140 2.173013 3.010413 2.670368 2.050193 3.104970 3.941651 4.811099 4.727904 4.658978 3.000297 3.400535 3.977701 2.559127 2.879813 3.731255 0.000000 9.422468 6.538274 5.287076 3.226960 6.083383 3.383141 3.650796 1.024498 5.372653 2.472143 5.075025 2.156690 3.080770 2.186173 3.173040 4.639044 2.053836 6.652792 3.951624 7.845118 4.754289 4.034455 3.003339 2.438777 2.648800 4.212190 3.375036 3.538810 0.000000 2.961309 5.842172 3.755312 4.108869 2.430085 7.923948 4.408214 5.997970 2.098678 5.896428 2.650331 7.141655 5.702886 5.955581 6.864321 3.349367 5.152821 1.103411 5.685798 2.178957 5.300568 5.952249 5.414779 7.018676 6.935880 6.998690 7.811977 4.426178 6.886149 0.000000 2.968394 7.213854 2.387058 4.139050 3.740619 8.471629 3.927376 5.738483 2.088968 6.302614 3.346436 7.484687 4.969066 5.268033 6.314609 2.586021 5.202480 1.100361 6.437275 2.183091 6.389198 4.907301 4.571136 6.218080 6.661221 6.445306 7.132936 4.360641 6.716543 1.808292 0.000000 9.696609 2.931529 7.475232 3.797703 5.833064 2.429377 6.298072 4.424567 6.427356 2.096700 5.681639 2.660322 6.664188 5.782582 7.117031 6.665832 3.375006 7.208681 1.103437 8.549261 2.177787 7.620357 5.867985 6.408607 6.394038 7.927180 7.655259 5.796995 4.432230 6.735629 7.501482 0.000000 8.089703 2.963219 6.072120 2.434579 4.745475 3.745227 5.338743 3.946834 5.067882 2.093403 4.578684 3.362259 5.876253 5.024353 6.677983 5.385301 2.615206 5.652234 1.100305 7.072306 2.179895 6.697143 4.819372 5.814850 6.180659 7.444209 7.311688 5.008573 4.371493 5.150445 5.847096 1.808907 0.000000 2.426558 7.436075 4.454204 5.971618 2.896957 9.276001 4.855446 7.286711 2.801973 7.486732 3.178717 8.502904 6.254277 7.066992 7.097167 3.972348 6.745988 2.204746 7.473130 1.099062 6.768139 6.373049 6.768768 8.096475 7.256576 6.832712 8.121818 4.793607 8.067840 2.524847 3.111061 8.546041 7.202524 0.000000 2.427932 8.563274 3.376625 5.995168 4.065659 9.754138 4.424349 7.077162 2.796015 7.815640 3.783564 8.798228 5.593098 6.498477 6.567927 3.352685 6.787443 2.201643 8.065431 1.099343 7.657649 5.407617 6.114244 7.413026 6.997123 6.265231 7.471331 4.736187 7.926699 3.107055 2.526538 9.167836 7.721091 1.817811 0.000000 7.156897 2.427854 5.839946 3.199324 2.820631 4.105967 4.629580 4.426622 4.045700 2.832011 2.978646 3.818103 5.615832 5.425216 6.154079 4.788551 3.295880 4.812242 2.211160 5.894161 1.099082 6.523120 5.468455 6.406915 5.539546 6.611346 7.048067 3.924162 4.795346 4.310416 5.455892 3.111083 2.524508 5.671671 6.591222 0.000000 8.937398 2.425834 7.269555 4.312709 4.409223 2.920075 5.680206 4.823271 5.644129 2.805836 4.479641 3.178232 6.401741 6.102088 6.587483 6.173389 3.899747 6.567471 2.206089 7.600321 1.099140 7.436147 6.386239 6.916380 5.733230 7.111168 7.362281 4.859462 4.811599 6.121020 7.196620 2.529103 3.108781 7.300455 8.230645 1.817630 0.000000 C9H16Cl2N6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.0400999999998 AuxInfo=1/0/N:15,21,20,19,18,14,13,17,16,2,1,8,7,12,11,10,9,4,3,6,5/CRV:8.3,9.3,14.2,15.2,18.1,19.1,20.1,21.1/rA:37ClClO1O1O1O1NNNNN2N2CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;s7;s8s13;s13;s3s7s9;s4s8s10;s9;s10;s1s18;s2s19;s13;s14;s14;s15;s15;s15;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2745087 0.1536927 0.1075789 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= 13861 NPrTT= 69122 LenC2= 11669 LenP2D= 36031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.48D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 243 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1900.08675754372 -1900.02242289901 0.064334644711 -1897.77321003258 2.249212866429 -1897.80982976410 -0.036619731523 -1898.00053559150 -0.190705827395 -1900.54955581251 -2.549020221012 -1900.52760473931 0.021951073204 -1900.52067444949 0.006930289814 -1900.63117565368 -0.110501204181 -1900.63579842888 -0.004622775203 -1900.63625141852 -0.000452989643 -1900.63634915255 -0.000097734033 -1900.63636923108 -0.000020078529 -1900.63645729989 -0.000088068808 -1900.63643031368 0.000026986210 -1900.63645880517 -0.000028491484 -1900.63645981750 -0.000001012331 -1900.63646004810 -0.000000230599 -1900.63646012555 -0.000000077458 -1900.63646013254 -0.000000006990 -1900.63646013288 -0.000000000338 -1900.63646013302 -0.000000000140 -1900.63646013313 -0.000000000112 -1900.63646013 23 1.893841051100e+03 -8.554624147972e+03 2.722507312749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073378. IVT= 222352 IEndB= 222352 NGot= 2818572288 MDV= 2260185771 LenX= 2260185771 LenY= 2260118766 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862108. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.68D+02 1.06D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 4.03D+02 5.79D+00. 111 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.48D+00 1.44D-01. 111 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.17D-03 3.74D-03. 90 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.69D-07 6.52D-05. 13 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.13D-11 3.39D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.80D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 550 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.700 -8.593 208.703 28.740 0.422 125.914 365.153 -3.507 381.894 116.133 22.094 255.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2748.700S 2017-07-22T16:18:48.000+02:00 -100.69582 -100.69523 -18.82466 -18.81841 -18.77793 -18.77094 -14.15365 -14.14762 -14.10826 -14.10290 -14.06257 -14.05168 -10.07001 -10.06172 -9.97640 -9.96981 -9.96921 -9.96861 -9.96601 -9.96397 -9.92148 -9.17443 -9.17383 -7.00041 -6.99982 -6.98654 -6.98618 -6.98594 -6.98557 -1.08814 -1.08137 -1.00555 -0.99775 -0.91278 -0.90776 -0.88865 -0.86924 -0.78585 -0.78481 -0.74365 -0.71896 -0.71370 -0.67947 -0.65197 -0.64288 -0.60981 -0.59704 -0.57124 -0.55966 -0.55489 -0.51684 -0.50759 -0.48820 -0.47950 -0.46935 -0.46518 -0.45562 -0.44573 -0.44104 -0.43851 -0.43235 -0.40878 -0.39834 -0.39590 -0.39155 -0.38823 -0.38617 -0.38097 -0.37614 -0.37418 -0.37149 -0.36150 -0.35967 -0.35410 -0.34998 -0.34679 -0.34189 -0.28095 -0.27532 -0.26670 -0.26339 -0.26029 -0.25916 -0.25882 -0.25786 -0.25479 -0.23944 -0.22719 -0.22211 -0.14426 -0.13813 -0.04477 -0.03906 -0.02763 -0.02183 0.03437 0.05181 0.06051 0.06553 0.07410 0.07823 0.08001 0.08234 0.08499 0.08965 0.09570 0.10159 0.10669 0.12310 0.12766 0.12982 0.13306 0.13843 0.14523 0.15147 0.15674 0.15989 0.17080 0.17135 0.17460 0.18151 0.19766 0.20069 0.20986 0.21394 0.22595 0.22953 0.23259 0.24066 0.24738 0.25013 0.25791 0.26649 0.26950 0.27757 0.28712 0.29508 0.31180 0.31365 0.32599 0.33541 0.33749 0.34561 0.34815 0.35779 0.35958 0.36851 0.37163 0.37753 0.40606 0.41314 0.42262 0.42930 0.43950 0.44602 0.45394 0.46330 0.47756 0.48553 0.50388 0.53779 0.54438 0.55648 0.56591 0.57144 0.58767 0.60209 0.61352 0.62399 0.63287 0.63815 0.64251 0.65169 0.67313 0.68431 0.70162 0.70917 0.71895 0.72239 0.72816 0.72999 0.74087 0.75216 0.77124 0.78215 0.79299 0.80536 0.83243 0.84244 0.84974 0.86382 0.86665 0.88539 0.89183 0.91051 0.92379 0.92929 0.94035 0.95348 0.96644 0.97184 1.00823 1.01408 1.04462 1.05765 1.06420 1.06969 1.07595 1.09033 1.10404 1.10659 1.12227 1.12737 1.13654 1.17043 1.18860 1.20812 1.23771 1.26586 1.28238 1.33140 1.42601 1.44644 1.45670 1.51882 1.65230 1.65852 1.66716 1.73069 5.89872 5.89973 5.90004 5.90114 5.91393 5.91555 8.64960 8.65316 22.32898 22.35184 22.46220 22.46917 22.48143 22.57944 22.58304 22.58852 22.60567 31.27336 31.28358 31.42308 31.44157 31.46622 31.49157 41.46528 41.47388 41.52276 41.53679 217.52340 217.52721 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl O O O O N N N N N N 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 -0.038487 -0.036582 -0.255239 -0.261560 -0.245422 -0.227955 -0.385180 -0.378994 -0.169160 -0.179448 0.033833 0.036232 -0.040578 -0.413779 -0.722600 0.356506 0.345913 -0.333799 -0.333795 -0.568030 -0.575379 0.261359 0.286060 0.232305 0.214398 0.248354 0.225146 0.337673 0.344416 0.272745 0.281191 0.268324 0.276791 0.284061 0.278818 0.302364 0.279495 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O O O N N N N N N C C C C C C C C C -0.038487 -0.036582 -0.255239 -0.261560 -0.245422 -0.227955 -0.047506 -0.034578 -0.169160 -0.179448 0.033833 0.036232 0.220781 0.104587 -0.034702 0.356506 0.345913 0.220137 0.211321 -0.005151 0.006480 0.00000 6.81829404e-01 -2.40132384e+00 5.44974891e-01 1.97699850e+02 -8.59306084e+00 2.08703270e+02 2.87395531e+01 4.21984651e-01 1.25913891e+02 -1.7014 -0.0014 -0.0009 0.0015 2.6409 4.8296 14.4381 16.2830 24.8265 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3122 16.1174 24.8077 31.1275 34.6984 53.5034 55.9035 62.4017 71.8958 82.2585 112.8356 126.6211 133.1008 140.5795 178.0418 201.2865 216.7646 228.3354 234.2587 249.2140 253.0343 288.3256 315.1500 328.4264 330.0905 351.4665 400.7884 411.7740 419.1394 457.4801 473.6136 499.1624 508.9504 639.0173 666.3938 680.8886 693.2492 694.6425 708.3748 716.2397 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2.7453 2.7114 1.6479 1.7210 3.9362 2.1790 2.5192 2.2809 2.5208 3.0150 1.7691 1.7946 2.3685 2.6059 1.2107 1.1916 1.1849 1.4339 1.1951 1.2400 1.4897 2.0946 1.3649 1.4871 1.7561 6.9185 1.2473 1.1101 1.0999 1.1018 1.0943 1.0925 1.2037 1.1497 1.3600 1.8793 8.9946 10.4214 1.0381 1.0622 1.0843 1.0604 1.0600 1.0558 1.0560 1.0975 1.1043 1.1001 1.1037 1.1040 1.1125 1.1128 1.0771 1.0775 0.0011 0.0017 0.0037 0.0035 0.0058 0.0118 0.0100 0.0087 0.0161 0.0108 0.0519 0.0456 0.0789 0.0842 0.0817 0.1986 0.1565 0.1571 0.0432 0.1479 0.2562 0.2337 0.2792 0.1949 0.2182 0.2381 0.2982 0.5317 0.5282 1.4810 1.2736 0.9711 0.9704 0.5709 0.3667 0.4106 1.0150 1.4377 1.8155 1.4949 0.9445 0.6816 0.5373 0.7222 1.8734 1.3959 1.8358 1.0348 0.9612 1.3103 1.4359 1.5735 1.7379 1.0655 1.1205 2.5641 1.4542 1.8456 1.7509 1.9778 2.5081 1.5279 1.5599 2.1679 2.3948 1.1442 1.1272 1.1237 1.4248 1.2277 1.2838 1.5761 2.2731 1.4844 1.6329 1.9302 7.6852 1.4359 1.3512 1.3443 1.3701 1.3675 1.3740 1.5378 1.4832 1.7791 2.4777 14.5641 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