Gaussian 09 GINC-KIMIK2020 CBGUSER 000276806 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 269.59639999999985 0 1 AuxInfo=1/0/N:19,18,17,11,12,14,15,13,9,16,7,8,10,1,6,5,2,4,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.1,18.1/rA:35ClOOO1O1NCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s8;s3s4s7;s9;s9;s5s6;s11;s12;s1s14s15;s3;s13;s17;s7;s8;s6;s11;s12;s2;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-871.inp" -scrdir="/scratch/" chk=000276806.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 000276806 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 17 17 17 18 18 18 19 19 19 16 8 25 10 17 10 13 7 13 22 8 10 20 9 21 11 12 14 23 15 24 18 16 26 16 27 19 28 29 30 31 32 33 34 35 1.7253 1.4409 0.9799 1.3766 1.4649 1.2026 1.2182 1.465 1.405 1.0188 1.5536 1.5379 1.1368 1.5111 1.1197 1.4028 1.4021 1.397 1.0907 1.3968 1.0921 1.4993 1.3974 1.0901 1.3969 1.0898 1.5133 1.1051 1.1045 1.1033 1.0998 1.0976 1.0963 1.1011 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 7 7 13 6 6 6 8 8 10 2 2 2 7 7 9 8 8 11 3 3 4 9 9 14 9 9 15 5 5 6 11 11 16 12 12 16 1 1 14 3 3 3 19 19 28 13 13 13 30 30 31 17 17 17 33 33 34 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 25 17 13 22 22 8 10 20 10 20 20 7 9 21 9 21 21 11 12 12 4 7 7 14 23 23 15 24 24 6 18 18 16 26 26 16 27 27 14 15 15 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 110.3084 118.1528 120.4437 115.7933 123.372 111.7081 109.3707 109.3617 109.8322 108.8773 107.5978 104.9173 111.1667 107.6946 111.8047 109.5274 111.4526 119.5552 120.3105 120.1331 122.9345 107.3421 129.719 120.1608 120.3684 119.4699 120.2933 119.4378 120.2683 120.2234 125.0271 114.7433 118.7028 120.6844 120.6125 118.6033 120.7584 120.6375 118.9349 118.9613 122.1038 109.7342 100.7622 108.3791 113.3856 112.7737 111.0386 109.8359 111.9638 112.8146 106.9039 107.1381 107.8987 111.5535 111.254 111.6693 107.3998 107.7808 106.9463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 17 17 10 10 10 13 13 13 22 22 22 7 7 22 22 6 6 6 10 10 10 20 20 20 6 6 8 8 20 20 2 2 7 7 21 21 8 8 12 12 8 8 11 11 9 9 23 23 9 9 24 24 5 5 5 6 6 6 11 11 26 26 12 12 27 27 3 3 3 28 28 28 29 29 29 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 8 8 8 10 10 17 17 17 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 7 9 21 4 7 19 28 29 8 10 20 8 10 20 5 18 5 18 2 9 21 2 9 21 2 9 21 3 4 3 4 3 4 11 12 11 12 11 12 14 23 14 23 15 24 15 24 16 26 16 26 16 27 16 27 30 31 32 30 31 32 1 15 1 15 1 14 1 14 33 34 35 33 34 35 33 34 35 -178.3565 -57.3349 65.0226 2.3026 -177.0033 77.074 -163.0966 -46.4672 134.4124 -103.7816 13.8143 -52.5265 69.2794 -173.1247 -3.9888 176.8666 -176.5046 4.3508 48.0362 -72.5643 163.391 -73.5034 165.8961 41.8515 168.9168 48.3163 -75.7284 176.9797 -2.263 -60.0918 120.6656 58.2819 -120.9608 150.2586 -30.1447 -92.8547 86.742 30.1031 -150.3002 -179.9382 0.3952 0.4644 -179.2022 179.7565 -0.5302 -0.6492 179.0641 0.0015 -179.7788 179.671 -0.1093 0.3598 -179.9811 -179.3511 0.308 -2.7975 115.8081 -122.2429 176.2999 -65.0945 56.8545 179.6979 -0.2941 -0.5216 179.4864 -179.8782 0.1137 0.4623 -179.5458 171.5092 -68.5821 50.8291 59.7155 179.6242 -60.9646 -67.5669 52.3418 171.753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 9879 LenP2D= 31428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.29D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00089 0.00308 0.00389 0.00525 0.00594 0.00750 0.00902 0.01087 0.01510 0.01985 0.02027 0.02073 0.02092 0.02116 0.02126 0.02128 0.02130 0.02144 0.02157 0.04212 0.04695 0.04929 0.05109 0.05224 0.05613 0.05656 0.05694 0.05801 0.05888 0.06471 0.06824 0.07649 0.07893 0.11660 0.13775 0.15038 0.15690 0.15967 0.15981 0.16002 0.16005 0.16014 0.16034 0.16049 0.16193 0.16297 0.16519 0.17437 0.17894 0.18985 0.19579 0.21106 0.21968 0.22016 0.22328 0.23342 0.23767 0.24887 0.24998 0.25298 0.25696 0.26735 0.26955 0.28254 0.29168 0.30152 0.30649 0.31014 0.31623 0.32037 0.33098 0.33150 0.33208 0.33533 0.33608 0.33720 0.33947 0.34054 0.34140 0.34591 0.34741 0.34812 0.34963 0.36370 0.37019 0.39535 0.41821 0.41837 0.44454 0.44768 0.45486 0.46045 0.46223 0.47022 0.49685 0.51746 0.87975 1.03513 RFO step: Lambda=-3.18809453D-08. 1 2 0.00089794 0.00000097 0.00000093 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 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 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 3.44787 2.78934 1.87092 2.63207 2.83304 2.35961 2.39792 2.74732 2.62539 1.92904 2.94541 2.90950 2.09193 2.87474 2.09490 2.67702 2.67779 2.66805 2.07290 2.66879 2.06829 2.87803 2.66122 2.06657 2.66077 2.06708 2.89207 2.08185 2.08628 2.08536 2.08558 2.08513 2.08984 2.08373 2.08535 1.90426 2.03326 2.11757 2.04441 2.11071 1.96613 1.92486 1.86100 1.91662 1.89416 1.89901 1.81497 1.96455 1.92379 1.97671 1.86430 1.91507 2.09218 2.11272 2.07822 2.16881 1.91723 2.19712 2.11127 2.09392 2.07799 2.10755 2.08290 2.09273 2.12766 2.13780 2.01772 2.06916 2.11111 2.10291 2.07246 2.11061 2.10012 2.07768 2.07781 2.12768 1.93007 1.80712 1.89010 1.95962 1.94600 1.92507 1.90241 1.90160 1.98123 1.87161 1.90383 1.90007 1.91316 1.93358 1.93741 1.88786 1.88904 1.90155 3.13539 -1.00162 1.14265 0.00524 -3.12950 1.49631 -2.68440 -0.64074 2.10439 -2.03060 0.02842 -1.19101 0.95718 3.01620 -0.06103 3.08363 -3.04299 0.10167 1.04867 -1.08952 3.08342 -1.10412 3.04088 0.93064 3.10520 0.96702 -1.14323 3.08082 -0.05378 -1.02555 2.12304 1.04533 -2.08927 2.60319 -0.55045 -1.62727 1.50227 0.45403 -2.69961 3.12329 -0.01375 -0.00649 3.13965 -3.12868 0.01326 0.00096 -3.14029 0.00703 -3.13803 -3.13907 -0.00094 0.00382 -3.14114 -3.13812 0.00011 -0.99606 1.04104 -3.12181 2.14244 -2.10364 0.01670 3.13388 -0.00209 -0.00427 -3.14024 -3.13924 -0.00327 0.00570 -3.14151 3.06730 -1.13379 0.98134 1.05849 3.14060 -1.02746 -1.11186 0.97024 3.08537 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00007 0.00005 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 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 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00005 3.44785 2.78937 1.87091 2.63201 2.83300 2.35955 2.39795 2.74736 2.62534 1.92907 2.94542 2.90953 2.09194 2.87475 2.09491 2.67701 2.67777 2.66804 2.07290 2.66880 2.06829 2.87797 2.66122 2.06656 2.66076 2.06708 2.89205 2.08184 2.08629 2.08538 2.08558 2.08513 2.08983 2.08375 2.08535 1.90438 2.03327 2.11760 2.04436 2.11073 1.96618 1.92480 1.86093 1.91663 1.89419 1.89906 1.81510 1.96456 1.92370 1.97671 1.86428 1.91503 2.09217 2.11271 2.07825 2.16883 1.91720 2.19714 2.11126 2.09391 2.07800 2.10754 2.08289 2.09275 2.12765 2.13791 2.01761 2.06915 2.11112 2.10291 2.07244 2.11061 2.10012 2.07767 2.07780 2.12770 1.93006 1.80704 1.89009 1.95966 1.94604 1.92509 1.90261 1.90163 1.98108 1.87169 1.90367 1.90009 1.91324 1.93358 1.93743 1.88781 1.88905 1.90150 3.13479 -1.00212 1.14205 0.00527 -3.12959 1.49626 -2.68446 -0.64082 2.10348 -2.03151 0.02749 -1.19189 0.95630 3.01530 -0.06108 3.08334 -3.04308 0.10135 1.04876 -1.08953 3.08347 -1.10399 3.04091 0.93072 3.10525 0.96697 -1.14322 3.08051 -0.05421 -1.02582 2.12264 1.04512 -2.08960 2.60376 -0.55011 -1.62652 1.50280 0.45474 -2.69913 3.12321 -0.01380 -0.00635 3.13982 -3.12854 0.01332 0.00088 -3.14045 0.00692 -3.13803 -3.13922 -0.00098 0.00381 -3.14121 -3.13804 0.00012 -0.99803 1.03929 -3.12361 2.14071 -2.10515 0.01513 3.13398 -0.00207 -0.00427 -3.14032 -3.13928 -0.00323 0.00572 -3.14141 3.06732 -1.13377 0.98130 1.05860 3.14069 -1.02743 -1.11184 0.97025 3.08532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.004987 0.000898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.702566e-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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 17 17 17 18 18 18 19 19 19 16 8 25 10 17 10 13 7 13 22 8 10 20 9 21 11 12 14 23 15 24 18 16 26 16 27 19 28 29 30 31 32 33 34 35 1.8245 1.4761 0.99 1.3928 1.4992 1.2487 1.2689 1.4538 1.3893 1.0208 1.5586 1.5396 1.107 1.5212 1.1086 1.4166 1.417 1.4119 1.0969 1.4123 1.0945 1.523 1.4083 1.0936 1.408 1.0939 1.5304 1.1017 1.104 1.1035 1.1036 1.1034 1.1059 1.1027 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 10 7 7 13 6 6 6 8 8 10 2 2 2 7 7 9 8 8 11 3 3 4 9 9 14 9 9 15 5 5 6 11 11 16 12 12 16 1 1 14 3 3 3 19 19 28 13 13 13 30 30 31 17 17 17 33 33 34 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 25 17 13 22 22 8 10 20 10 20 20 7 9 21 9 21 21 11 12 12 4 7 7 14 23 23 15 24 24 6 18 18 16 26 26 16 27 27 14 15 15 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 109.1063 116.4974 121.328 117.1359 120.9348 112.6509 110.2864 106.6274 109.8142 108.5274 108.8054 103.99 112.5604 110.2251 113.2571 106.8163 109.7252 119.8732 121.0498 119.0735 124.2637 109.8494 125.8856 120.9668 119.9726 119.0601 120.754 119.3412 119.9048 121.9059 122.4871 115.6067 118.5541 120.9577 120.488 118.743 120.9289 120.3278 119.0424 119.0497 121.9072 110.5847 103.5404 108.295 112.278 111.4978 110.2982 109.0002 108.9539 113.516 107.2353 109.0815 108.8659 109.6159 110.7861 111.0056 108.1665 108.2341 108.951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 17 17 10 10 10 13 13 13 22 22 22 7 7 22 22 6 6 6 10 10 10 20 20 20 6 6 8 8 20 20 2 2 7 7 21 21 8 8 12 12 8 8 11 11 9 9 23 23 9 9 24 24 5 5 5 6 6 6 11 11 26 26 12 12 27 27 3 3 3 28 28 28 29 29 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 8 8 8 10 10 17 17 17 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 7 9 21 4 7 19 28 29 8 10 20 8 10 20 5 18 5 18 2 9 21 2 9 21 2 9 21 3 4 3 4 3 4 11 12 11 12 11 12 14 23 14 23 15 24 15 24 16 26 16 26 16 27 16 27 30 31 32 30 31 32 1 15 1 15 1 14 1 14 33 34 35 33 34 35 33 34 179.6444 -57.3887 65.4691 0.3004 -179.307 85.7322 -153.805 -36.7116 120.5727 -116.3449 1.6283 -68.24 54.8423 172.8155 -3.4968 176.6792 -174.3507 5.8253 60.0843 -62.4246 176.6672 -63.2613 174.2298 53.3216 177.9149 55.406 -65.5022 176.518 -3.0815 -58.7594 121.6411 59.893 -119.7064 149.1518 -31.5387 -93.2356 86.0739 26.0142 -154.6763 178.9512 -0.7881 -0.3719 179.8888 -179.2601 0.7596 0.0548 -179.9254 0.4028 -179.7957 -179.8556 -0.0541 0.219 -179.9739 -179.8008 0.0062 -57.07 59.6472 -178.8663 122.7528 -120.5299 0.9566 179.5579 -0.12 -0.2445 -179.9225 -179.8653 -0.1873 0.3265 -179.9955 175.7433 -64.9611 56.2269 60.6472 179.9429 -58.8691 -63.7051 55.5906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.59639999999985 AuxInfo=1/0/N:19,18,17,11,12,14,15,13,9,16,7,8,10,1,6,5,2,4,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.1,18.1/rA:35ClOOO1O1NCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s8;s3s4s7;s9;s9;s5s6;s11;s12;s1s14s15;s3;s13;s17;s7;s8;s6;s11;s12;s2;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.669953 0.000000 8.390345 3.571171 0.000000 9.213790 3.581104 2.267480 0.000000 6.904396 4.780609 4.535543 4.087536 0.000000 6.876430 2.709275 3.631677 2.829802 2.276250 0.000000 6.745290 2.375429 2.349976 2.484967 2.769713 1.464993 0.000000 6.009195 1.440932 2.841631 3.521256 4.042640 2.498746 1.553638 0.000000 4.498143 2.435580 4.118966 4.880154 4.170300 3.120106 2.537951 1.511077 0.000000 8.212827 2.978618 1.376629 1.202587 3.664370 2.450695 1.537903 2.529860 3.866556 0.000000 3.988553 3.682182 4.498909 5.741209 4.716474 4.215130 3.387349 2.518400 1.402793 4.603306 0.000000 3.987578 2.821318 5.284759 5.591989 4.415938 3.313326 3.341254 2.527424 1.402122 4.759003 2.430755 0.000000 6.997668 4.072978 4.536345 3.665248 1.218210 1.405030 2.491229 3.683639 3.953658 3.410209 4.831860 3.980944 0.000000 2.694800 4.815283 5.869152 7.040047 5.410416 5.203160 4.608085 3.805856 2.426614 5.926305 1.396952 2.808563 5.598110 0.000000 2.694765 4.189955 6.495638 6.919519 5.152535 4.501664 4.575950 3.812638 2.427530 6.050094 2.810974 1.396820 4.881323 2.445132 0.000000 1.725264 4.992133 6.716629 7.527683 5.588701 5.298828 5.071524 4.283950 2.772891 6.520486 2.403977 2.402216 5.600265 1.397363 1.396887 0.000000 9.805253 4.738277 1.464884 2.736601 5.705330 4.879058 3.740559 4.222466 5.545279 2.438023 5.864850 6.712861 5.724992 7.232604 7.940481 8.140759 0.000000 7.631678 4.895810 5.855504 4.577076 2.414254 2.446522 3.818857 4.849123 5.038355 4.605997 6.038221 4.699374 1.499310 6.657203 5.467448 6.388669 6.958163 0.000000 10.522518 5.874634 2.435783 3.164646 5.654604 5.359762 4.379651 5.235842 6.448957 3.101840 6.685515 7.587472 5.880423 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74381 1.22405 0.97427 1.01007 1.08657 0.92480 1.78482 1.80297 1.80127 0.22819 0.22722 0.22736 0.70183 0.92725 0.90570 0.55902 0.95684 0.92260 1.13226 0.85955 0.93692 0.91354 1.26051 1.22702 0.98059 0.46260 0.45020 0.23676 1.13233 0.85935 0.94520 0.88609 1.11266 1.09063 1.24369 0.30580 0.24081 0.45671 1.13244 0.85921 0.97480 0.82917 1.17403 1.20511 1.03545 0.27657 0.35746 0.33834 1.13243 0.85928 0.97005 0.83628 1.03344 1.30259 1.08095 0.37882 0.42835 0.21689 1.15915 0.83118 0.82090 0.72185 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AuxInfo=1/0/N:19,18,17,11,12,14,15,13,9,16,7,8,10,1,6,5,2,4,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.1,18.1/rA:35ClOOO1O1NCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s8;s3s4s7;s9;s9;s5s6;s11;s12;s1s14s15;s3;s13;s17;s7;s8;s6;s11;s12;s2;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.876618 0.000000 8.745904 3.432245 0.000000 9.336954 3.469971 2.336115 0.000000 6.548101 4.853925 4.764988 4.387609 0.000000 6.886059 2.839409 3.670919 2.798563 2.324607 0.000000 6.914569 2.391755 2.401410 2.486648 2.821541 1.453821 0.000000 6.159644 1.476057 2.886194 3.545349 3.943228 2.507649 1.558643 0.000000 4.638539 2.493170 4.261450 4.895527 3.916089 3.067815 2.572165 1.521246 0.000000 8.405380 2.867663 1.392833 1.248654 3.897257 2.456872 1.539639 2.535103 3.907529 0.000000 4.105197 3.747490 4.757801 5.848123 4.339353 4.142621 3.440445 2.543177 1.416616 4.720070 0.000000 4.106899 2.907681 5.394985 5.537513 4.211119 3.284313 3.392528 2.558484 1.417025 4.771404 2.442470 0.000000 6.742558 4.148391 4.650561 3.789475 1.268925 1.389294 2.478720 3.594781 3.735719 3.515532 4.548274 3.786814 0.000000 2.794067 4.907389 6.152447 7.136996 4.967048 5.121986 4.675563 3.848851 2.461387 6.051287 1.411870 2.831807 5.269389 0.000000 2.793973 4.293113 6.661647 6.884002 4.858811 4.452943 4.641306 3.857910 2.459493 6.092669 2.827675 1.412265 4.626429 2.462067 0.000000 1.824537 5.099552 6.957315 7.560852 5.184460 5.226690 5.144062 4.335115 2.814010 6.612163 2.424318 2.426824 5.282931 1.408259 1.408020 0.000000 10.223127 4.549481 1.499178 2.782002 6.031411 4.913497 3.802974 4.286724 5.713997 2.459830 6.199307 6.817781 5.884309 7.599999 8.116577 8.432301 0.000000 7.283352 5.053711 5.968330 4.661404 2.450645 2.465475 3.833145 4.823376 4.857938 4.703691 5.774429 4.509038 1.522989 6.310332 5.171731 6.025020 7.092679 0.000000 11.006939 5.796047 2.490595 3.350341 6.156461 5.507172 4.522686 5.346433 6.670521 3.226335 7.032263 7.787385 6.199688 8.379096 9.028339 9.265357 1.530415 7.379375 0.000000 6.704621 3.361287 2.655431 3.175024 2.298566 2.063999 1.107004 2.179762 2.773953 2.166745 3.208871 3.740437 2.496317 4.369871 4.778916 5.014478 4.074056 4.007938 4.517355 0.000000 6.612959 2.130509 2.446938 3.820624 4.616772 3.423278 2.158257 1.108576 2.163676 2.674684 2.656893 3.427866 4.464829 4.053484 4.598365 4.820723 3.773011 5.795786 4.899239 2.506386 0.000000 7.377243 2.657131 4.034963 2.720753 3.238060 1.020805 2.123537 2.876493 3.550508 2.723644 4.800755 3.530879 2.104819 5.771062 4.759761 5.729676 5.120544 2.622370 5.833278 2.977069 3.834251 0.000000 4.962234 4.086678 4.309544 5.786112 4.617543 4.526632 3.525459 2.747255 2.182362 4.571404 1.096932 3.439467 4.976584 2.168213 3.924586 3.416795 5.671853 6.345888 6.434921 3.127067 2.436307 5.251114 0.000000 4.969605 2.585748 5.473510 5.202464 4.395036 3.013587 3.430169 2.760186 2.173891 4.653452 3.432843 1.094490 3.663166 3.926285 2.175698 3.422006 6.807469 4.132161 7.819922 4.033962 3.768581 2.946359 4.342576 0.000000 6.717104 0.990047 4.105592 4.387207 5.663522 3.751341 3.275860 2.028696 2.667293 3.759444 3.808824 2.972466 4.999514 4.860531 4.228138 5.005107 5.150072 5.858709 6.495287 4.145892 2.432337 3.554388 4.189516 2.719903 0.000000 2.922658 5.870512 6.755374 7.947168 5.628198 6.044528 5.496745 4.727898 3.455601 6.808291 2.185812 3.925352 6.105236 1.093582 3.449497 2.177573 8.157824 7.186788 8.851766 5.042178 4.754135 6.759201 2.507311 5.019838 5.803075 0.000000 2.919767 4.950646 7.561786 7.544811 5.459054 5.024068 5.446756 4.742705 3.454509 6.874923 3.921475 2.186091 5.103774 3.448679 1.093854 2.175877 8.995403 5.345639 9.916571 5.660535 5.562676 5.186905 5.018360 2.520169 4.853146 4.345938 0.000000 10.375031 4.867746 2.057809 3.770619 6.782194 5.675717 4.430470 4.584265 5.950231 3.279376 6.289356 7.140267 6.693385 7.680709 8.396693 8.607664 1.101665 7.967526 2.198674 4.658354 3.843425 5.901220 5.650594 7.218362 5.288822 8.156591 9.321356 0.000000 10.643693 4.436451 2.122614 2.464281 6.386121 4.949985 4.054347 4.526279 6.031367 2.577699 6.724263 6.979506 6.026447 8.130512 8.344577 8.825931 1.104013 7.070790 2.190748 4.566416 4.182831 4.935461 6.335920 6.797852 5.039784 8.789570 9.139009 1.810073 0.000000 6.656717 5.589248 6.762650 5.661329 2.755590 3.199465 4.492215 5.279506 4.991218 5.567349 5.787155 4.438204 2.152117 6.075451 4.801179 5.613993 7.982208 1.103524 8.296755 4.552839 6.278924 3.427626 6.472648 4.163106 6.289604 6.916679 4.834486 8.799755 8.021822 0.000000 8.205407 5.911987 6.352711 4.895275 2.770392 3.185524 4.452308 5.641746 5.796679 5.096302 6.635143 5.566200 2.151605 7.196614 6.221049 6.992195 7.344560 1.103639 7.418739 4.514267 6.536384 3.359542 7.103969 5.216102 6.775827 8.008642 6.405872 8.295002 7.320394 1.776936 0.000000 7.655490 4.771586 6.097457 4.538669 3.365975 2.575073 4.028016 4.872619 5.029496 4.752755 6.138088 4.537000 2.208626 6.734605 5.306791 6.351899 7.144845 1.103404 7.573654 4.476374 5.900045 2.284986 6.763450 3.910130 5.540734 7.695666 5.374165 8.020913 6.960932 1.797605 1.795286 0.000000 12.065402 6.654614 3.445254 4.157308 7.233467 6.524049 5.570803 6.324405 7.689330 4.200283 8.053715 8.804916 7.243313 9.412424 10.068760 10.315883 2.168306 8.363497 1.105896 5.616557 5.826428 6.768868 7.422894 8.800144 7.303300 9.866132 10.952245 2.542154 2.551689 9.313911 8.356277 8.504230 0.000000 11.016234 5.830451 2.793655 2.879651 5.642728 5.073020 4.336195 5.422426 6.720608 3.042292 7.196635 7.713775 5.635963 8.509518 8.956394 9.285951 2.180774 6.689043 1.102662 4.343398 5.191955 5.372175 6.720375 7.662853 6.640708 9.046473 9.780017 3.110704 2.516505 7.652175 6.609023 6.891359 1.788647 0.000000 10.727918 6.152408 2.727839 4.031330 6.038907 5.748360 4.657948 5.450693 6.623830 3.629976 6.767183 7.834344 6.301068 8.054219 8.977850 9.050984 2.184192 7.588616 1.103521 4.399959 4.908504 6.241610 6.055565 8.014454 6.824091 8.406463 9.923129 2.550922 3.108226 8.421093 7.629355 7.923613 1.790106 1.795540 0.000000 0.5698004 0.1627000 0.1446384 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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 9822 LenP2D= 31239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.02D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1319.09802791047 -1319.03766754832 0.060360362152 -1319.38028835827 -0.342620809952 -1319.38942625615 -0.009137897880 -1319.52443771498 -0.135011458831 -1319.52866983795 -0.004232122966 -1319.52916303287 -0.000493194917 -1319.52935499146 -0.000191958588 -1319.52937044233 -0.000015450876 -1319.52934856126 0.000021881068 -1319.52934855204 0.000000009224 -1319.52934883345 -0.000000281406 -1319.52934903212 -0.000000198673 -1319.52934906879 -0.000000036676 -1319.52934907152 -0.000000002731 -1319.52934907160 -0.000000000071 -1319.52934907164 -0.000000000047 -1319.52934907164 0.000000000003 -1319.52934907 18 1.315130932082e+03 -6.227405167707e+03 2.030231702652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96243149e-01 -9.93660536e-01 -1.08474154e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044310277 0.001989123 0.013375953 0.010016579 0.012326633 -0.017824752 -0.014986707 -0.011246582 0.006764242 0.046239308 0.044980737 -0.028677757 -0.000394112 -0.009384489 0.070208230 -0.003468063 -0.005558112 0.007530931 0.001840892 0.006508117 0.009317114 0.000966071 -0.009183904 0.007064398 0.010002787 -0.004804064 -0.000454858 -0.044392999 -0.032078812 0.023669392 0.002605879 -0.003515608 0.002369543 0.002484759 0.005990316 -0.006571671 0.000720472 -0.006626067 -0.064048112 0.000606586 -0.005130021 0.005837044 -0.001479943 0.004857889 -0.003574548 0.021134099 -0.000948998 -0.006429215 -0.000627295 -0.009788243 -0.003420946 -0.000853542 0.018821287 0.001315139 0.007010392 0.006936289 0.005897338 0.003341258 0.005396219 -0.018425688 -0.003625565 0.007455708 0.008015485 -0.000024030 0.002646324 -0.001671087 0.002684364 -0.002710892 0.000945940 0.000344578 0.000319762 -0.001127504 -0.004155467 -0.004445105 -0.004493979 -0.001864185 -0.001303433 0.001620212 -0.002528253 0.001675941 -0.000647177 0.007624041 0.000107001 -0.000926664 0.002760448 -0.001317638 0.000659207 0.000276462 -0.002602579 0.000692741 0.003312588 -0.001156202 -0.002843463 -0.003199423 -0.002348964 -0.004087639 0.004823208 -0.003871866 -0.000636618 0.000256376 0.001081402 -0.002111558 -0.003141281 -0.003071166 0.002690328 0.070208230 0.014934935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1319.54797223263 -1319.54808431154 -0.000112078914 -1319.54807190575 0.000012405788 -1319.54806645895 0.000005446804 -1319.54807277842 -0.000006319474 -1319.54807280752 -0.000000029099 -1319.54807289109 -0.000000083565 -1319.54807289694 -0.000000005853 -1319.54807289749 -0.000000000546 -1319.54807289757 -0.000000000084 -1319.54807289759 -0.000000000021 -1319.54807290 11 1.314184957068e+03 -6.193266505193e+03 2.013723458765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.705337 -18.812635 -18.782078 -18.768216 -18.729289 -14.028026 -10.035755 -10.002077 -9.978113 -9.973616 -9.963233 -9.963187 -9.930887 -9.927687 -9.927372 -9.926596 -9.924247 -9.901196 -9.898311 -9.184359 -7.010097 -6.996424 -6.996049 -1.014577 -0.952329 -0.943861 -0.937754 -0.849466 -0.815377 -0.770624 -0.730122 -0.703596 -0.697140 -0.684154 -0.656346 -0.609661 -0.584207 -0.572058 -0.543556 -0.539314 -0.516033 -0.488691 -0.477273 -0.459513 -0.439793 -0.430165 -0.427779 -0.422570 -0.415182 -0.407479 -0.405495 -0.395253 -0.392122 -0.384332 -0.373033 -0.359382 -0.356926 -0.351937 -0.341955 -0.339998 -0.335525 -0.328217 -0.325993 -0.315012 -0.305899 -0.297215 -0.292641 -0.271271 -0.263677 -0.249769 -0.246048 -0.236358 -0.224696 -0.218090 -0.202205 -0.062918 -0.056829 -0.045660 -0.021322 -0.017053 0.025885 0.043681 0.066573 0.072521 0.085571 0.095375 0.099234 0.101981 0.108706 0.122266 0.124137 0.136284 0.138285 0.143847 0.150226 0.153745 0.157402 0.158466 0.164647 0.165316 0.174372 0.175872 0.183036 0.187966 0.199268 0.199866 0.225590 0.227482 0.236490 0.244849 0.248003 0.258240 0.265031 0.268167 0.276150 0.280995 0.281971 0.293300 0.296337 0.302138 0.315953 0.321668 0.332213 0.339473 0.344329 0.347755 0.356758 0.359491 0.371799 0.377888 0.381861 0.388715 0.395923 0.407555 0.417152 0.424284 0.429739 0.439370 0.441331 0.450385 0.470399 0.492134 0.501129 0.504399 0.510774 0.519477 0.529175 0.541950 0.555936 0.583189 0.608115 0.614932 0.625366 0.632497 0.653740 0.666798 0.680498 0.686959 0.693868 0.706378 0.735539 0.743370 0.763572 0.773578 0.785601 0.790392 0.799733 0.817221 0.836054 0.843911 0.865558 0.868796 0.883149 0.889802 0.900416 0.908287 0.938034 0.948637 0.957704 0.967887 0.978423 0.998654 1.033336 1.040253 1.059870 1.067059 1.075204 1.079993 1.084654 1.107955 1.111492 1.125851 1.164503 1.179413 1.194846 1.208650 1.247991 1.257922 1.303034 1.343878 1.386873 1.450180 1.550786 1.663990 1.686770 1.699722 1.754795 5.872858 5.903679 5.908095 8.800827 22.282122 22.407788 22.429186 22.482448 22.514284 22.557833 22.590298 22.608187 22.610464 22.648699 22.655932 22.689662 22.766752 31.494480 41.494012 41.515669 41.535286 41.556835 217.701905 137.016895 29.115713 29.118123 29.116935 29.117832 22.045116 15.956437 15.958754 15.958635 15.956665 15.955932 15.959701 15.954104 15.954686 15.954780 15.954767 15.954560 15.955239 15.956808 21.398074 20.479083 20.497494 20.497566 2.479700 2.461657 2.495657 2.795550 2.153090 1.857654 2.241238 1.714211 1.683522 1.619589 1.761079 1.626747 1.780195 1.638419 1.467073 1.529163 1.609183 1.580778 1.461058 1.463460 1.502141 1.487230 1.579577 1.497983 1.439753 1.470020 1.465841 1.857459 1.211426 1.218627 1.521135 1.497307 1.300983 1.270391 1.276807 1.602149 1.824373 1.835120 1.521847 1.599498 1.624838 1.790509 1.960925 1.809518 2.379947 2.339101 2.082973 1.288205 2.398654 1.891646 1.941635 2.351942 1.795083 1.419867 2.101468 2.146095 2.630507 1.584036 2.183747 1.333237 1.692945 1.193882 1.202612 1.221187 1.559606 1.554087 1.505757 1.297910 1.372496 1.463478 1.775982 1.146528 1.245302 1.171674 1.439323 1.254806 1.381158 1.291989 1.612246 1.444809 1.424983 1.486223 1.545971 1.456792 1.675339 1.581478 1.733140 1.367043 1.396582 1.268066 1.679566 1.314501 1.631360 1.656201 1.558426 1.603561 1.787587 1.801949 1.373953 1.349372 1.840061 1.889678 1.704984 1.930057 2.020572 1.836600 2.246189 2.188943 2.101146 2.220704 2.048645 1.994578 2.101252 2.395232 1.882998 2.014505 1.956430 2.177841 2.352009 2.453386 2.263100 2.547020 2.655938 2.468042 2.300078 2.388980 2.401578 2.882766 2.335299 2.790072 2.161548 2.300513 2.477101 2.516168 2.538145 2.826031 2.496392 2.633596 2.581208 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97457 1.01043 1.08787 0.92796 1.78327 1.80250 1.80177 0.22884 0.22763 0.22759 0.67526 0.91693 0.90860 0.59322 0.96953 0.95110 1.13234 0.85947 0.94225 0.92606 1.24767 1.22171 0.97000 0.46317 0.43908 0.25584 1.13240 0.85929 0.94949 0.90202 1.09309 1.08612 1.23709 0.30468 0.25766 0.45486 1.13254 0.85915 0.97746 0.85180 1.18166 1.16998 1.02494 0.31988 0.36110 0.34539 1.13252 0.85921 0.97229 0.86065 1.05342 1.28669 1.03862 0.39219 0.44282 0.23618 1.15916 0.83114 0.82541 0.70594 1.16228 0.95505 0.99900 0.45391 0.12711 0.16062 1.17428 0.81395 0.72956 0.62259 0.85794 0.79489 0.97118 0.04695 -0.01690 0.20194 1.17443 0.81392 0.73403 0.68438 0.89703 0.94174 0.70971 0.09073 0.22357 0.01269 1.17438 0.81391 0.75318 0.40532 0.88788 0.84143 0.86401 -0.14452 -0.03790 -0.01819 1.17466 0.81387 0.80613 0.23960 0.90617 0.78213 0.73883 0.06265 0.07324 0.14562 1.17439 0.81404 0.75207 0.55925 0.90837 0.84365 0.85990 0.12052 0.22069 0.15389 1.17439 0.81400 0.75299 0.54684 0.90470 0.82881 0.87672 0.04467 0.18279 0.24091 1.17459 0.81417 0.79714 0.22243 0.72922 0.89053 0.84563 0.14866 0.06312 0.03552 1.17438 0.81409 0.75377 0.51967 0.90492 0.83673 0.87481 0.01340 0.13515 0.17438 1.17438 0.81408 0.75291 0.52657 0.91692 0.84505 0.85526 0.05796 0.18251 0.08438 1.17452 0.81399 0.75196 0.65076 0.75533 0.88058 0.89230 -0.02962 0.12723 0.09034 1.17445 0.81419 0.75181 0.60514 0.69154 0.92895 0.95012 0.05200 0.16272 0.12493 1.17419 0.81433 0.72655 0.71230 0.93877 0.87861 0.92115 0.23819 0.16816 0.20464 1.17423 0.81440 0.72783 0.67548 0.89950 0.93396 0.88628 0.17112 0.22637 0.15100 0.49875 0.19277 0.51245 0.23799 0.48835 0.18536 0.51413 0.24609 0.51248 0.22257 0.48604 0.16237 0.51133 0.23269 0.51159 0.23383 0.51619 0.26165 0.51027 0.25252 0.50374 0.24219 0.50356 0.24121 0.51056 0.27472 0.50675 0.27550 0.50813 0.23867 0.50847 0.26256 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 Cl O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.054920 -0.457588 -0.276712 -0.223873 -0.274600 -0.379620 -0.196374 -0.282247 0.460506 0.257118 -0.406766 -0.366813 0.278986 -0.201301 -0.210024 -0.107376 -0.255852 -0.776899 -0.660160 0.308482 0.249564 0.326289 0.239779 0.264950 0.351595 0.255975 0.254586 0.222159 0.237210 0.254069 0.255229 0.214716 0.217751 0.253195 0.228967 0.00000 6.04883030e-01 -1.10948729e+00 -1.05540302e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5375 -2.8200 -2.6826 4.1848 -124.0700 -105.9775 -120.6833 -8.9120 7.6217 -8.4018 -7.1598 10.9328 -3.7730 -8.9120 7.6217 -8.4018 229.7414 25.2097 -50.4212 51.1066 -34.5418 1.4458 23.1606 -21.3666 -25.5579 12.0063 -7274.9095 -1668.7938 -727.8843 -122.8010 248.4598 135.5717 -14.5915 128.6207 -23.6503 -1403.1376 -1304.1034 -423.7276 -32.9931 28.2384 65.2857 0 -1319.5480729 5.259E-9 1.803E-5 -5.323112,8.1282404,-2.8051284,-6.6258508,5.6665141,-6.2465162 C01 [X(C13H16Cl1N1O4)] 0.604883 -1.1094873 -1.055403 @ -0.000002108 0.000002671 -0.000004973 -0.000020707 -0.000015288 -0.000008694 0.000001201 0.000006178 -0.000010546 -0.000044414 -0.000045683 0.000029730 0.000003548 -0.000021091 0.000043929 -0.000007741 0.000041623 0.000035998 -0.000015171 -0.000038013 0.000008474 0.000018684 0.000031093 0.000013472 -0.000018025 -0.000004497 -0.000012256 0.000073212 0.000030851 -0.000017305 0.000000052 0.000006369 0.000006846 0.000011330 -0.000007438 -0.000002359 -0.000015911 0.000010130 -0.000072186 -0.000006366 -0.000004237 -0.000001584 -0.000015782 -0.000000327 0.000001130 0.000018219 0.000002003 -0.000012260 -0.000002821 0.000008278 0.000014480 0.000014555 -0.000012461 0.000045191 -0.000000186 -0.000017469 -0.000008190 0.000003451 0.000010106 0.000002334 -0.000002743 -0.000003390 -0.000009016 0.000006075 -0.000003065 -0.000014284 0.000000155 0.000004992 -0.000000832 0.000002434 0.000001230 -0.000001338 0.000015086 -0.000000859 -0.000007891 -0.000002728 0.000004527 -0.000005420 0.000003228 0.000001566 -0.000003156 -0.000007991 0.000001862 0.000005695 -0.000003429 0.000000615 0.000001748 -0.000005929 0.000007510 -0.000029696 0.000010228 0.000003631 -0.000006969 -0.000004027 -0.000014179 -0.000006788 -0.000002604 0.000004772 0.000012098 0.000001315 0.000003027 0.000007795 -0.000004092 0.000004965 0.000006822 269.59639999999985 AuxInfo=1/0/N:19,18,17,11,12,14,15,13,9,16,7,8,10,1,6,5,2,4,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.1,18.1/rA:35ClOOO1O1NCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s8;s3s4s7;s9;s9;s5s6;s11;s12;s1s14s15;s3;s13;s17;s7;s8;s6;s11;s12;s2;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000276806 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H16ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.59639999999985 0 1 AuxInfo=1/0/N:19,18,17,11,12,14,15,13,9,16,7,8,10,1,6,5,2,4,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.1,18.1/rA:35ClOOO1O1NCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s8;s3s4s7;s9;s9;s5s6;s11;s12;s1s14s15;s3;s13;s17;s7;s8;s6;s11;s12;s2;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2121.inp" -scrdir="/scratch/" chk=000276806-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 000276806 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000157 0.000038 0.109258 0.029179 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.445574e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1545.8100073264 230 532 230 75 75 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 35 35 35 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 0 269.59639999999985 AuxInfo=1/0/N:19,18,17,11,12,14,15,13,9,16,7,8,10,1,6,5,2,4,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.1,18.1/rA:35ClOOO1O1NCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s8;s3s4s7;s9;s9;s5s6;s11;s12;s1s14s15;s3;s13;s17;s7;s8;s6;s11;s12;s2;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.876618 0.000000 8.745904 3.432245 0.000000 9.336954 3.469970 2.336114 0.000000 6.548101 4.853925 4.764988 4.387609 0.000000 6.886059 2.839409 3.670919 2.798563 2.324607 0.000000 6.914570 2.391754 2.401410 2.486648 2.821541 1.453822 0.000000 6.159644 1.476056 2.886194 3.545348 3.943228 2.507649 1.558643 0.000000 4.638539 2.493169 4.261450 4.895527 3.916089 3.067815 2.572165 1.521246 0.000000 8.405379 2.867662 1.392833 1.248654 3.897257 2.456872 1.539639 2.535103 3.907529 0.000000 4.105198 3.747490 4.757801 5.848123 4.339353 4.142621 3.440444 2.543177 1.416616 4.720069 0.000000 4.106898 2.907681 5.394985 5.537513 4.211119 3.284313 3.392529 2.558484 1.417026 4.771404 2.442470 0.000000 6.742558 4.148391 4.650561 3.789475 1.268925 1.389294 2.478720 3.594781 3.735719 3.515531 4.548274 3.786814 0.000000 2.794067 4.907389 6.152447 7.136996 4.967048 5.121986 4.675564 3.848852 2.461387 6.051287 1.411870 2.831807 5.269389 0.000000 2.793973 4.293113 6.661647 6.884003 4.858812 4.452943 4.641307 3.857911 2.459494 6.092669 2.827676 1.412265 4.626430 2.462068 0.000000 1.824537 5.099552 6.957315 7.560852 5.184460 5.226690 5.144062 4.335115 2.814010 6.612163 2.424318 2.426824 5.282931 1.408259 1.408020 0.000000 10.223127 4.549481 1.499178 2.782002 6.031411 4.913497 3.802974 4.286724 5.713996 2.459830 6.199306 6.817781 5.884309 7.599999 8.116578 8.432301 0.000000 7.283351 5.053711 5.968330 4.661404 2.450645 2.465475 3.833146 4.823376 4.857939 4.703691 5.774429 4.509037 1.522990 6.310332 5.171732 6.025020 7.092679 0.000000 11.006939 5.796047 2.490595 3.350341 6.156461 5.507173 4.522686 5.346433 6.670520 3.226335 7.032262 7.787385 6.199688 8.379096 9.028340 9.265357 1.530416 7.379375 0.000000 6.704621 3.361287 2.655430 3.175024 2.298567 2.064000 1.107004 2.179762 2.773953 2.166744 3.208870 3.740437 2.496318 4.369872 4.778917 5.014478 4.074056 4.007938 4.517354 0.000000 6.612959 2.130509 2.446939 3.820624 4.616772 3.423278 2.158257 1.108576 2.163676 2.674684 2.656892 3.427866 4.464829 4.053484 4.598366 4.820723 3.773011 5.795787 4.899239 2.506386 0.000000 7.377243 2.657130 4.034962 2.720753 3.238061 1.020804 2.123537 2.876493 3.550507 2.723644 4.800754 3.530878 2.104818 5.771062 4.759761 5.729675 5.120544 2.622371 5.833278 2.977069 3.834251 0.000000 4.962234 4.086679 4.309545 5.786113 4.617543 4.526632 3.525459 2.747256 2.182362 4.571404 1.096931 3.439467 4.976585 2.168213 3.924587 3.416795 5.671853 6.345888 6.434922 3.127067 2.436308 5.251114 0.000000 4.969605 2.585748 5.473510 5.202463 4.395036 3.013587 3.430169 2.760185 2.173891 4.653452 3.432842 1.094490 3.663166 3.926285 2.175698 3.422006 6.807468 4.132161 7.819922 4.033962 3.768581 2.946358 4.342576 0.000000 6.717104 0.990047 4.105592 4.387207 5.663522 3.751341 3.275861 2.028696 2.667293 3.759445 3.808823 2.972467 4.999514 4.860531 4.228138 5.005107 5.150072 5.858709 6.495287 4.145893 2.432337 3.554388 4.189516 2.719902 0.000000 2.922658 5.870512 6.755374 7.947167 5.628198 6.044528 5.496745 4.727898 3.455601 6.808291 2.185812 3.925352 6.105236 1.093582 3.449497 2.177573 8.157824 7.186788 8.851765 5.042178 4.754134 6.759201 2.507310 5.019838 5.803075 0.000000 2.919767 4.950646 7.561787 7.544811 5.459054 5.024068 5.446757 4.742706 3.454510 6.874923 3.921475 2.186091 5.103774 3.448679 1.093854 2.175878 8.995403 5.345639 9.916572 5.660535 5.562676 5.186904 5.018360 2.520169 4.853146 4.345938 0.000000 10.375032 4.867745 2.057809 3.770618 6.782194 5.675718 4.430470 4.584266 5.950231 3.279376 6.289356 7.140267 6.693385 7.680709 8.396693 8.607665 1.101665 7.967526 2.198674 4.658354 3.843425 5.901220 5.650594 7.218362 5.288822 8.156591 9.321357 0.000000 10.643693 4.436451 2.122614 2.464281 6.386121 4.949985 4.054346 4.526279 6.031367 2.577700 6.724263 6.979507 6.026447 8.130512 8.344578 8.825931 1.104013 7.070791 2.190748 4.566416 4.182831 4.935461 6.335920 6.797852 5.039785 8.789570 9.139009 1.810072 0.000000 6.656716 5.589248 6.762650 5.661329 2.755590 3.199465 4.492215 5.279506 4.991218 5.567349 5.787155 4.438203 2.152117 6.075450 4.801179 5.613993 7.982208 1.103524 8.296755 4.552840 6.278924 3.427626 6.472648 4.163106 6.289604 6.916678 4.834486 8.799755 8.021822 0.000000 8.205406 5.911988 6.352711 4.895275 2.770391 3.185524 4.452309 5.641746 5.796679 5.096302 6.635142 5.566200 2.151605 7.196614 6.221049 6.992194 7.344561 1.103639 7.418740 4.514267 6.536384 3.359542 7.103969 5.216102 6.775828 8.008641 6.405872 8.295002 7.320394 1.776936 0.000000 7.655490 4.771586 6.097456 4.538669 3.365975 2.575072 4.028016 4.872619 5.029496 4.752754 6.138088 4.536999 2.208626 6.734605 5.306791 6.351899 7.144844 1.103404 7.573654 4.476374 5.900045 2.284985 6.763450 3.910130 5.540734 7.695666 5.374165 8.020912 6.960931 1.797606 1.795287 0.000000 12.065402 6.654613 3.445253 4.157308 7.233467 6.524049 5.570802 6.324405 7.689330 4.200283 8.053714 8.804915 7.243313 9.412424 10.068760 10.315883 2.168306 8.363498 1.105896 5.616557 5.826428 6.768868 7.422895 8.800144 7.303300 9.866132 10.952245 2.542153 2.551688 9.313911 8.356277 8.504229 0.000000 11.016234 5.830451 2.793655 2.879651 5.642727 5.073020 4.336194 5.422426 6.720608 3.042292 7.196635 7.713775 5.635962 8.509519 8.956394 9.285951 2.180775 6.689043 1.102663 4.343397 5.191955 5.372175 6.720375 7.662852 6.640708 9.046473 9.780017 3.110704 2.516505 7.652175 6.609023 6.891358 1.788647 0.000000 10.727918 6.152407 2.727839 4.031330 6.038907 5.748361 4.657948 5.450693 6.623829 3.629976 6.767183 7.834344 6.301068 8.054220 8.977850 9.050984 2.184192 7.588616 1.103521 4.399958 4.908505 6.241610 6.055566 8.014453 6.824092 8.406463 9.923130 2.550921 3.108226 8.421093 7.629355 7.923613 1.790106 1.795540 0.000000 C13H16ClNO4 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 0 269.59639999999985 AuxInfo=1/0/N:19,18,17,11,12,14,15,13,9,16,7,8,10,1,6,5,2,4,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.1,18.1/rA:35ClOOO1O1NCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s8;s3s4s7;s9;s9;s5s6;s11;s12;s1s14s15;s3;s13;s17;s7;s8;s6;s11;s12;s2;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5698004 0.1627000 0.1446384 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= 11325 NPrTT= 57062 LenC2= 9822 LenP2D= 31239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.02D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 218 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1319.12322088096 -1318.30884786645 0.814373014513 -1319.20340570327 -0.894557836827 -1319.47047649777 -0.267070794495 -1319.50053551030 -0.030059012536 -1319.54258411627 -0.042048605968 -1319.54750027278 -0.004916156509 -1319.54806112016 -0.000560847380 -1319.54812126800 -0.000060147836 -1319.54812899714 -0.000007729139 -1319.54805983521 0.000069161925 -1319.54805263508 0.000007200136 -1319.54806081678 -0.000008181703 -1319.54806098656 -0.000000169784 -1319.54806105729 -0.000000070726 -1319.54806105981 -0.000000002522 -1319.54806105996 -0.000000000152 -1319.54806106003 -0.000000000064 -1319.54806106001 0.000000000017 -1319.54806106 19 1.314184999116e+03 -6.193266603893e+03 2.013723536391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036412. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 3.20D+02 7.53D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 9.04D+01 2.30D+00. 105 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 4.94D-01 1.20D-01. 105 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 5.00D-04 3.79D-03. 78 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 8.38D-08 2.78D-05. 6 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 7.70D-12 3.11D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.64D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 506 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.468 12.237 149.495 -11.127 16.794 134.687 349.877 17.355 255.837 -41.776 58.754 273.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2740.600S 2018-03-21T06:40:08.000+01:00 -100.70534 -18.81263 -18.78208 -18.76822 -18.72929 -14.02802 -10.03576 -10.00207 -9.97811 -9.97361 -9.96324 -9.96319 -9.93088 -9.92768 -9.92737 -9.92659 -9.92425 -9.90119 -9.89831 -9.18436 -7.01010 -6.99642 -6.99605 -1.01458 -0.95233 -0.94386 -0.93775 -0.84947 -0.81537 -0.77062 -0.73012 -0.70359 -0.69714 -0.68415 -0.65635 -0.60966 -0.58421 -0.57206 -0.54356 -0.53931 -0.51603 -0.48869 -0.47727 -0.45951 -0.43979 -0.43016 -0.42778 -0.42257 -0.41518 -0.40748 -0.40549 -0.39525 -0.39212 -0.38433 -0.37303 -0.35938 -0.35693 -0.35194 -0.34195 -0.34000 -0.33552 -0.32822 -0.32599 -0.31501 -0.30590 -0.29721 -0.29264 -0.27127 -0.26368 -0.24977 -0.24605 -0.23636 -0.22469 -0.21809 -0.20221 -0.06292 -0.05683 -0.04566 -0.02132 -0.01705 0.02588 0.04369 0.06657 0.07252 0.08558 0.09537 0.09924 0.10198 0.10870 0.12226 0.12412 0.13628 0.13828 0.14384 0.15022 0.15375 0.15741 0.15847 0.16465 0.16532 0.17439 0.17587 0.18304 0.18797 0.19925 0.19986 0.22559 0.22748 0.23649 0.24485 0.24800 0.25824 0.26503 0.26817 0.27617 0.28100 0.28197 0.29330 0.29634 0.30213 0.31596 0.32166 0.33222 0.33949 0.34434 0.34776 0.35678 0.35949 0.37181 0.37789 0.38185 0.38871 0.39594 0.40757 0.41717 0.42427 0.42973 0.43938 0.44136 0.45039 0.47043 0.49212 0.50115 0.50440 0.51079 0.51946 0.52916 0.54198 0.55592 0.58319 0.60813 0.61492 0.62537 0.63249 0.65372 0.66678 0.68049 0.68696 0.69385 0.70639 0.73554 0.74336 0.76358 0.77358 0.78560 0.79040 0.79973 0.81723 0.83605 0.84393 0.86556 0.86879 0.88317 0.88980 0.90044 0.90829 0.93804 0.94865 0.95770 0.96792 0.97842 0.99866 1.03334 1.04025 1.05987 1.06706 1.07521 1.08000 1.08466 1.10796 1.11150 1.12586 1.16449 1.17940 1.19485 1.20864 1.24800 1.25794 1.30303 1.34388 1.38689 1.45019 1.55079 1.66398 1.68678 1.69971 1.75481 5.87286 5.90366 5.90809 8.80082 22.28213 22.40779 22.42919 22.48245 22.51429 22.55783 22.59030 22.60819 22.61047 22.64870 22.65593 22.68966 22.76676 31.49448 41.49401 41.51567 41.53529 41.55683 217.70190 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 Cl O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.054922 -0.457555 -0.276704 -0.223875 -0.274632 -0.379663 -0.196592 -0.282266 0.460684 0.257201 -0.406734 -0.367054 0.279129 -0.201318 -0.209983 -0.107365 -0.255965 -0.776865 -0.660124 0.308537 0.249574 0.326291 0.239749 0.265029 0.351592 0.255977 0.254554 0.222178 0.237249 0.254048 0.255211 0.214709 0.217748 0.253191 0.228965 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 Cl O O O O N C C C C C C C C C C C C C -0.054922 -0.105964 -0.276704 -0.223875 -0.274632 -0.053371 0.111945 -0.032692 0.460684 0.257201 -0.166985 -0.102025 0.279129 0.054659 0.044571 -0.107365 0.203462 -0.052897 0.039781 0.00000 -7.19586111e-01 -1.05579643e+00 1.03837160e+00 2.23467932e+02 1.22367188e+01 1.49495168e+02 -1.11269156e+01 1.67944249e+01 1.34686616e+02 -7.7986 -2.8811 -0.0011 -0.0009 0.0011 4.4449 8.1774 28.8153 33.7868 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.6438 28.7814 33.7585 39.3731 47.4560 53.3005 70.0222 79.0260 90.8131 122.5342 138.7579 161.5648 170.4331 207.9209 240.1096 261.0783 278.8719 300.0997 320.2247 327.2182 332.5345 377.7967 410.8929 418.1861 444.4773 485.5319 515.5729 556.6666 568.5312 595.9380 610.7704 623.8305 656.0948 695.9760 719.3941 737.0945 789.3659 816.1108 822.8770 830.6225 842.8706 892.9802 917.0398 953.9136 961.8053 967.5199 986.6442 1000.5328 1013.5988 1019.3054 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