Gaussian 09 GINC-KIMIK2027 CBGUSER 000202972 EM64L-G09RevD.01 7-Nov-2017 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 219.6054999999999 0 1 AuxInfo=1/0/N:10,11,16,14,13,8,6,15,9,12,7,5,4,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3/rA:31ClNNCC3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2s7;s5;s4;s4;s3s9;s9;s12;s1s13;s14s15;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s2;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26843.inp" -scrdir="/scratch/" chk=000202972.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 000202972 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 35 14 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 34.9688527 14.0030740 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 3 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 15 6 8 27 7 12 28 5 6 10 11 7 9 17 18 8 19 20 12 13 21 22 23 24 25 26 14 15 29 16 30 16 31 1.7317 1.496 1.5001 1.0267 1.4105 1.408 0.9997 1.5024 1.566 1.5369 1.5386 1.3888 1.4392 1.1109 1.1102 1.4911 1.1144 1.1168 1.4425 1.4056 1.0995 1.0948 1.0928 1.0974 1.0953 1.0938 1.408 1.3837 1.0898 1.3847 1.0856 1.4153 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 12 5 5 5 6 6 10 4 4 7 2 2 2 4 4 17 3 3 5 2 2 2 7 7 19 5 5 12 4 4 4 21 21 22 4 4 4 24 24 25 3 3 9 9 9 15 12 12 16 1 1 13 14 14 15 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 27 27 12 28 28 6 10 11 10 11 11 7 9 9 4 17 18 17 18 18 5 8 8 7 19 20 19 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 29 29 16 30 30 13 16 16 15 31 31 113.1492 108.8493 108.489 107.7654 126.3922 125.7983 108.1939 109.2137 110.8614 110.0848 108.1814 110.2742 122.1748 130.3492 107.4347 111.5398 107.0544 112.7346 109.0313 109.1312 107.1806 110.0202 124.0032 125.9719 109.2055 113.3796 106.3132 109.8137 110.8294 107.2429 106.9637 134.0397 118.9964 110.272 111.4048 111.9511 107.363 107.5821 108.0759 110.9659 111.6302 111.766 106.8963 107.2213 108.1237 107.8116 129.9681 122.2202 117.5215 120.3396 122.1389 117.6087 121.0139 121.3774 118.7516 117.5749 123.6735 119.9794 120.6333 119.3873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 8 8 8 27 27 27 6 6 6 27 27 27 12 12 28 28 7 7 28 28 6 6 10 10 11 11 5 5 5 10 10 10 11 11 11 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 4 4 9 9 4 4 7 7 3 3 3 5 5 5 5 5 13 13 5 5 12 12 3 3 9 9 9 9 29 29 12 12 30 30 1 1 13 13 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 9 9 9 9 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 17 18 4 17 18 7 19 20 7 19 20 5 8 5 8 9 14 9 14 7 9 7 9 7 9 2 17 18 2 17 18 2 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 8 3 8 12 13 12 13 2 19 20 2 19 20 3 14 3 14 15 29 15 29 16 30 16 30 1 16 1 16 15 31 15 31 14 31 14 31 -64.8963 175.9091 58.2934 174.4134 55.2188 -62.397 44.1176 -78.6779 163.7405 165.0122 42.2166 -75.3649 0.6787 179.9273 178.368 -2.3833 -0.435 179.698 -178.1417 1.9913 -18.9082 163.7341 100.9165 -76.4412 -137.381 45.2613 48.4597 166.4733 -76.7583 -70.8164 47.1972 163.9656 168.6245 -73.3619 43.4065 -64.5024 54.6073 175.7585 54.1499 173.2596 -65.5892 173.4408 -67.4495 53.7017 -66.1419 52.9866 174.2285 175.3778 -65.4937 55.7482 54.9368 174.0653 -64.6928 -178.5321 2.2375 -0.6426 -179.8729 178.0154 -1.7883 0.3594 -179.4442 167.179 -67.9202 50.3859 -13.6933 111.2075 -130.4864 0.05 179.9295 179.8886 -0.2318 179.9656 -0.0708 0.1803 -179.8561 179.9873 -0.1028 0.1369 -179.9532 179.9542 -0.0502 -0.0088 179.9869 -0.0002 179.9373 -179.9098 0.0277 179.952 0.0138 -0.0437 -179.9819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7845 LenP2D= 26302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.49D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00278 0.00489 0.00692 0.01197 0.01292 0.01454 0.01584 0.01724 0.01754 0.01784 0.02014 0.02058 0.02101 0.02140 0.02161 0.02195 0.02637 0.03980 0.04621 0.05002 0.05299 0.05385 0.05471 0.05526 0.05614 0.05697 0.06857 0.07262 0.08266 0.08975 0.09176 0.09744 0.11822 0.13046 0.14996 0.15908 0.15986 0.16000 0.16000 0.16000 0.16008 0.16022 0.16054 0.16145 0.16397 0.18289 0.20735 0.22323 0.22591 0.23832 0.24650 0.24903 0.24980 0.25796 0.27408 0.28163 0.28744 0.29325 0.31289 0.31899 0.31976 0.32197 0.32503 0.32600 0.32803 0.33766 0.34166 0.34227 0.34352 0.34439 0.34625 0.34864 0.35009 0.35319 0.35692 0.38062 0.41696 0.41888 0.42398 0.42712 0.43079 0.44762 0.45026 0.47198 0.47928 0.50185 RFO step: Lambda=-1.21849123D-06. 1 2 0.00101205 0.00000087 0.00000112 0.00000094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.46861 2.79835 2.79554 1.93934 2.65141 2.64570 1.92284 2.88116 2.95506 2.93951 2.93446 2.63583 2.74853 2.08936 2.11591 2.84309 2.12057 2.09501 2.73092 2.68853 2.08577 2.08847 2.09264 2.08564 2.08869 2.09192 2.66403 2.64907 2.06431 2.66571 2.06999 2.68058 2.06610 1.97922 1.97363 1.96373 1.90148 2.19107 2.19004 1.86983 1.92227 1.95362 1.91474 1.88031 1.92169 2.13234 2.29038 1.86026 1.94832 1.88809 1.95655 1.90130 1.88728 1.88053 1.91957 2.16705 2.19644 1.87496 1.97483 1.90149 1.91170 1.93259 1.86892 1.87162 2.34310 2.06839 1.91445 1.93964 1.93161 1.89278 1.89823 1.88612 1.94744 1.94290 1.92231 1.88323 1.87457 1.89102 1.87170 2.27051 2.14093 2.05653 2.12603 2.10060 2.06060 2.12684 2.09574 2.06863 2.05610 2.15845 2.08144 2.10684 2.09491 -1.20506 2.98642 0.91540 2.81552 0.72381 -1.34721 0.84416 -1.26802 2.93855 3.11177 0.99959 -1.07703 0.01304 -3.11255 3.11902 -0.00656 -0.00344 3.12837 -3.10946 0.02236 -0.25621 2.91007 1.82540 -1.29151 -2.31375 0.85253 0.81893 2.90283 -1.34117 -1.26752 0.81638 2.85557 2.92371 -1.27556 0.76362 -1.14316 0.94968 3.04549 0.91087 3.00372 -1.18367 2.97736 -1.21297 0.88283 -1.19282 0.91222 3.01014 3.03909 -1.13906 0.95885 0.95155 3.05659 -1.12868 -3.13917 -0.01392 -0.01695 3.10830 3.13428 0.00652 0.01450 -3.11327 2.86623 -1.26551 0.79173 -0.25680 1.89464 -2.33130 -0.00684 -3.13954 3.12348 -0.00922 3.13295 -0.00338 0.00639 -3.12994 -3.12540 0.01290 0.00510 -3.13979 -3.13949 0.00006 -0.00308 3.13647 0.00156 3.13999 -3.13679 0.00163 3.13534 -0.00310 -0.00422 3.14052 -0.00037 -0.00031 -0.00026 -0.00012 -0.00005 0.00001 0.00003 0.00002 0.00000 -0.00009 -0.00007 -0.00003 0.00008 0.00003 0.00003 -0.00003 0.00006 0.00002 -0.00003 0.00005 0.00004 0.00003 0.00001 -0.00002 0.00003 0.00001 0.00003 0.00002 0.00001 -0.00010 0.00001 0.00010 0.00003 0.00010 -0.00002 -0.00006 -0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00005 0.00001 -0.00004 0.00003 -0.00003 0.00005 -0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00006 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00010 -0.00008 0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00002 0.00004 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00007 0.00006 0.00008 -0.00006 -0.00002 -0.00001 -0.00003 0.00004 0.00007 0.00003 -0.00009 0.00005 -0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00005 -0.00002 -0.00002 -0.00005 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00005 0.00001 0.00002 0.00005 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00062 -0.00031 -0.00012 -0.00012 -0.00003 0.00011 -0.00004 -0.00013 0.00020 -0.00019 -0.00008 -0.00006 0.00003 0.00004 0.00004 -0.00001 0.00003 0.00006 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0.00021 0.00014 -0.00067 -0.00006 -0.00013 -0.00095 0.00094 0.00044 0.00106 0.00048 -0.00001 0.00061 0.00006 -0.00043 0.00019 0.00130 0.00089 0.00091 0.00145 0.00104 0.00106 0.00170 0.00129 0.00131 0.00142 0.00158 -0.00084 -0.00068 -0.00043 -0.00171 0.00210 0.00082 -0.00007 0.00079 -0.00001 -0.00025 0.00061 -0.00019 -0.00259 -0.00138 -0.00154 -0.00033 0.00154 0.00122 0.00014 -0.00018 0.00177 0.00110 0.00026 -0.00041 -0.00019 0.00009 0.00012 0.00041 -0.00002 -0.00029 0.00064 0.00037 0.00012 0.00039 -0.00016 0.00011 3.46667 2.79681 2.79437 1.93890 2.65123 2.64581 1.92284 2.88115 2.95530 2.93895 2.93406 2.63574 2.74873 2.08951 2.11606 2.84292 2.12082 2.09511 2.73081 2.68870 2.08598 2.08857 2.09258 2.08563 2.08877 2.09188 2.66413 2.64910 2.06435 2.66538 2.07002 2.68095 2.06618 1.98034 1.97434 1.96381 1.90134 2.19140 2.18992 1.86973 1.92196 1.95415 1.91451 1.87979 1.92229 2.13256 2.29019 1.86019 1.94839 1.88821 1.95734 1.90090 1.88705 1.88014 1.91974 2.16732 2.19600 1.87521 1.97545 1.90138 1.91161 1.93244 1.86838 1.87151 2.34363 2.06798 1.91462 1.94005 1.93206 1.89208 1.89781 1.88616 1.94785 1.94264 1.92264 1.88283 1.87451 1.89099 1.87182 2.27011 2.14120 2.05702 2.12549 2.10066 2.06048 2.12646 2.09624 2.06903 2.05624 2.15792 2.08173 2.10685 2.09459 -1.20406 2.98780 0.91671 2.81473 0.72341 -1.34769 0.84364 -1.26899 2.93793 3.11333 1.00070 -1.07556 0.01224 -3.11350 3.12047 -0.00526 -0.00133 3.12915 -3.10961 0.02088 -0.25732 2.91184 1.82377 -1.29026 -2.31446 0.85469 0.81858 2.90242 -1.34240 -1.26731 0.81653 2.85490 2.92365 -1.27570 0.76267 -1.14223 0.95013 3.04655 0.91135 3.00370 -1.18306 2.97743 -1.21341 0.88302 -1.19152 0.91311 3.01104 3.04054 -1.13802 0.95991 0.95325 3.05788 -1.12737 -3.13775 -0.01234 -0.01779 3.10762 3.13385 0.00480 0.01660 -3.11245 2.86616 -1.26472 0.79172 -0.25706 1.89525 -2.33149 -0.00943 -3.14092 3.12195 -0.00955 3.13449 -0.00216 0.00653 -3.13012 -3.12363 0.01400 0.00536 -3.14019 -3.13968 0.00015 -0.00295 3.13687 0.00155 3.13970 -3.13615 0.00200 3.13546 -0.00272 -0.00438 3.14063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000370 0.000053 0.005266 0.001012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.812251e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 15 6 8 27 7 12 28 5 6 10 11 7 9 17 18 8 19 20 12 13 21 22 23 24 25 26 14 15 29 16 30 16 31 1.8355 1.4808 1.4793 1.0263 1.4031 1.4 1.0175 1.5246 1.5637 1.5555 1.5529 1.3948 1.4545 1.1056 1.1197 1.5045 1.1222 1.1086 1.4451 1.4227 1.1037 1.1052 1.1074 1.1037 1.1053 1.107 1.4097 1.4018 1.0924 1.4106 1.0954 1.4185 1.0933 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 8 7 7 12 5 5 5 6 6 10 4 4 7 2 2 2 4 4 17 3 3 5 2 2 2 7 7 19 5 5 12 4 4 4 21 21 22 4 4 4 24 24 25 3 3 9 9 9 15 12 12 16 1 1 13 14 14 15 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 27 27 12 28 28 6 10 11 10 11 11 7 9 9 4 17 18 17 18 18 5 8 8 7 19 20 19 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 29 29 16 30 30 13 16 16 15 31 31 113.4009 113.0806 112.5134 108.9465 125.5391 125.4801 107.1336 110.138 111.934 109.7063 107.7338 110.1049 122.1742 131.2291 106.5851 111.6306 108.1797 112.1018 108.9367 108.1334 107.7465 109.9832 124.1631 125.8467 107.427 113.1495 108.9475 109.5326 110.729 107.0811 107.2357 134.2499 118.5101 109.69 111.1333 110.6733 108.4483 108.7603 108.0665 111.5801 111.3199 110.1403 107.9009 107.4052 108.3473 107.2407 130.0909 122.666 117.8307 121.8128 120.3558 118.0635 121.8591 120.0771 118.524 117.8057 123.6702 119.2574 120.7131 120.0292 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 8 8 8 27 27 27 6 6 6 27 27 27 12 12 28 28 7 7 28 28 6 6 10 10 11 11 5 5 5 10 10 10 11 11 11 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 4 4 9 9 4 4 7 7 3 3 3 5 5 5 5 5 13 13 5 5 12 12 3 3 9 9 9 9 29 29 12 12 30 30 1 1 13 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 9 9 9 9 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 17 18 4 17 18 7 19 20 7 19 20 5 8 5 8 9 14 9 14 7 9 7 9 7 9 2 17 18 2 17 18 2 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 8 3 8 12 13 12 13 2 19 20 2 19 20 3 14 3 14 15 29 15 29 16 30 16 30 1 16 1 16 15 31 15 31 14 31 14 -69.0448 171.1092 52.4484 161.3174 41.4714 -77.1894 48.3671 -72.652 168.3665 178.2912 57.2721 -61.7094 0.7469 -178.336 178.7068 -0.3761 -0.1974 179.2425 -178.1588 1.2811 -14.6797 166.7349 104.5874 -73.9979 -132.5683 48.8463 46.921 166.3201 -76.8432 -72.6237 46.7754 163.6121 167.5165 -73.0845 43.7522 -65.4984 54.4129 174.4935 52.189 172.1003 -67.8191 170.5904 -69.4983 50.5823 -68.3434 52.2666 172.4681 174.1268 -65.2632 54.9383 54.5197 175.1296 -64.6688 -179.8613 -0.7974 -0.9713 178.0925 179.5812 0.3735 0.8305 -178.3772 164.2229 -72.5086 45.3629 -14.7138 108.5547 -133.5739 -0.3917 -179.8827 178.9624 -0.5285 179.5048 -0.1938 0.3659 -179.3326 -179.0722 0.7389 0.2923 -179.8966 -179.8795 0.0033 -0.1764 179.7064 0.0896 179.908 -179.725 0.0934 179.6419 -0.1778 -0.2417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.6054999999999 AuxInfo=1/0/N:10,11,16,14,13,8,6,15,9,12,7,5,4,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3/rA:31ClNNCC3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2s7;s5;s4;s4;s3s9;s9;s12;s1s13;s14s15;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s2;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.106330 0.000000 5.863422 3.781029 0.000000 5.986120 2.531922 3.725734 0.000000 5.301255 2.831609 2.293402 1.502367 0.000000 7.463704 1.496046 4.175270 1.565954 2.485652 0.000000 6.247850 2.438293 1.410527 2.531414 1.388813 2.782761 0.000000 7.713229 1.500101 2.562293 3.065748 2.566112 2.500597 1.491091 0.000000 3.982402 4.238473 2.303470 2.669883 1.439211 3.885057 2.279887 3.731396 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74380 1.22406 0.97424 1.00997 1.08375 0.92786 1.79281 1.79387 1.80251 0.22774 0.22766 0.22777 0.80130 0.81459 0.91596 0.73622 0.76309 0.97647 1.15947 0.83088 0.84229 0.78441 0.92279 0.89228 1.19598 0.13349 0.07676 0.45124 1.15910 0.83115 0.82132 0.74403 0.96795 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AuxInfo=1/0/N:10,11,16,14,13,8,6,15,9,12,7,5,4,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3/rA:31ClNNCC3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2s7;s5;s4;s4;s3s9;s9;s12;s1s13;s14s15;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s2;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.199708 0.000000 5.981140 3.738492 0.000000 6.142458 2.518993 3.744721 0.000000 5.439362 2.797376 2.291663 1.524645 0.000000 7.627153 1.480822 4.155307 1.563748 2.484875 0.000000 6.381196 2.405218 1.403063 2.556343 1.394822 2.766935 0.000000 7.860681 1.479334 2.569604 3.088616 2.582034 2.474132 1.504499 0.000000 4.110999 4.209522 2.290825 2.713487 1.454458 3.908747 2.284539 3.751011 0.000000 6.296791 3.126339 4.580561 1.555521 2.525311 2.550566 3.500226 3.953675 3.400237 0.000000 5.875797 3.837712 4.731369 1.552851 2.550417 2.517127 3.725246 4.357042 3.252897 2.547860 0.000000 4.602330 4.630923 1.400042 3.837035 2.334411 4.706604 2.281292 3.728567 1.445140 4.558545 4.539680 0.000000 2.791348 5.415822 3.625057 3.454421 2.650919 4.886230 3.693923 5.130684 1.422707 3.853686 3.513808 2.464802 0.000000 4.114952 6.027868 2.547476 5.143306 3.686336 6.101268 3.663762 5.060357 2.504999 5.756222 5.678729 1.409745 2.885834 0.000000 1.835507 6.611490 4.147071 4.825229 3.842669 6.205137 4.625451 6.123550 2.418971 5.180956 4.864777 2.767127 1.401828 2.440890 0.000000 2.794697 6.900712 3.770074 5.545243 4.275615 6.744558 4.650092 6.130092 2.853526 6.013011 5.808058 2.418341 2.486397 1.410633 1.418504 0.000000 8.301082 2.106400 5.221161 2.188588 3.435479 1.105643 3.825690 3.404233 4.815327 2.669959 2.849533 5.725660 5.641005 7.109425 7.010322 7.668499 0.000000 7.828114 2.166620 4.295635 2.188354 2.850520 1.119691 3.018582 2.720469 4.162110 3.493487 2.595280 4.867854 5.138641 6.222449 6.401623 6.888884 1.797454 0.000000 8.375482 2.180115 2.973918 3.713364 3.229394 2.892833 2.156778 1.122159 4.316526 4.820366 4.715175 4.179460 5.689474 5.439717 6.628757 6.559473 3.812644 2.696533 0.000000 8.402282 2.117199 2.817701 3.975746 3.366576 3.410328 2.161782 1.108630 4.365684 4.560889 5.354422 4.095956 5.756963 5.308370 6.631145 6.479908 4.213604 3.777623 1.794191 0.000000 6.924513 2.743359 4.465670 2.189713 2.812288 2.719734 3.392267 3.601481 3.775136 1.103743 3.500545 4.670978 4.447748 5.891411 5.680196 6.322101 2.849893 3.796285 4.600772 3.972770 0.000000 5.415559 4.057104 4.693972 2.209224 2.745746 3.520364 3.878350 4.643386 3.129477 1.105173 2.885315 4.360729 3.230218 5.372712 4.467922 5.411508 3.738218 4.359315 5.536532 5.191972 1.792116 0.000000 6.975489 3.650858 5.623676 2.205038 3.490362 2.865056 4.464255 4.727062 4.389200 1.107379 2.726322 5.613587 4.693271 6.805197 6.040049 6.983479 2.546333 3.766632 5.510962 5.368149 1.797420 1.790747 0.000000 4.983022 4.700772 5.027115 2.211369 2.893868 3.498950 4.235194 5.118299 3.122698 2.768427 1.103674 4.526720 2.924751 5.478717 4.219910 5.345812 3.815350 3.666652 5.560915 6.049446 3.820942 2.669464 2.973891 0.000000 6.019520 4.099728 4.622485 2.209307 2.765805 2.811577 3.732629 4.363076 3.370366 3.519693 1.105286 4.473197 3.720145 5.564690 4.946250 5.758909 3.322767 2.436673 4.468313 5.434003 4.364647 3.861718 3.781296 1.785963 0.000000 6.762538 4.147133 5.707222 2.195575 3.501765 2.707348 4.580343 4.951036 4.325952 2.830076 1.106994 5.612255 4.536890 6.776044 5.889765 6.889236 2.599020 2.797893 5.278029 5.941613 3.779756 3.325602 2.559432 1.781701 1.793705 0.000000 9.222744 1.026257 4.593295 3.413798 3.817010 2.106553 3.327992 2.098630 5.230754 3.902094 4.613548 5.590846 6.438248 6.976262 7.636328 7.898794 2.339449 2.616032 2.501540 2.457433 3.433174 4.904504 4.233663 5.545996 4.842140 4.743529 0.000000 6.729878 4.229039 1.017521 4.663437 3.268137 4.870462 2.159536 2.869810 3.275501 5.473690 5.688450 2.156192 4.552945 2.909340 4.901854 4.278276 5.931645 4.957838 3.101054 2.810138 5.234192 5.627467 6.511711 6.031125 5.519673 6.635878 4.946467 0.000000 2.908630 5.607013 4.494177 3.322547 3.015600 4.852497 4.282024 5.596234 2.203616 3.536030 3.063580 3.472604 1.092386 3.977701 2.169379 3.466576 5.431337 5.146998 6.179693 6.305374 4.328940 2.818515 4.176033 2.217610 3.455775 3.951436 6.599789 5.471023 0.000000 4.971437 6.591296 2.893010 6.031800 4.526147 6.836535 4.214035 5.457103 3.502964 6.669433 6.649402 2.194868 3.981199 1.095391 3.437137 2.176824 7.880620 6.917040 5.743896 5.544456 6.692371 6.344264 7.742237 6.523508 6.471835 7.742922 7.475067 2.866766 5.072951 0.000000 2.901945 7.969892 4.705450 6.631721 5.367816 7.836254 5.688425 7.148423 3.946337 7.056988 6.839850 3.420309 3.462508 2.181899 2.181697 1.093334 8.760910 7.959835 7.544975 7.440062 7.355820 6.397709 8.014864 6.317501 6.762468 7.912865 8.960694 5.077146 4.347158 2.518027 0.000000 0.9038706 0.2968713 0.2362839 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7820 LenP2D= 26159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1072.71769497096 -1072.77600154699 -0.058306576025 -1072.97452205099 -0.198520503995 -1072.97236735241 0.002154698571 -1073.02509787016 -0.052730517746 -1073.02622993317 -0.001132063011 -1073.02635803070 -0.000128097533 -1073.02638580921 -0.000027778508 -1073.02638815709 -0.000002347875 -1073.02638582811 0.000002328979 -1073.02638599638 -0.000000168268 -1073.02638599783 -0.000000001454 -1073.02638621499 -0.000000217156 -1073.02638622034 -0.000000005357 -1073.02638622089 -0.000000000551 -1073.02638622089 0.000000000004 -1073.02638622089 -0.000000000004 -1073.02638622 17 1.069152541658e+03 -4.899939727304e+03 1.566903464806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37164160e+00 1.36004143e+00 4.09311985e-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 17 7 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 0.033780472 -0.031932318 0.000555695 0.006476478 0.000423430 0.008895618 0.002241695 -0.026856590 0.000339899 -0.009306975 -0.002062045 0.004918249 -0.003319636 0.005816586 0.000314152 -0.000295694 -0.002081161 -0.008237655 0.005065358 0.005087508 0.000535578 -0.008402409 0.001891914 -0.010316381 -0.004490697 0.012675490 -0.000506632 -0.002061400 0.003191914 -0.007511223 0.003398051 -0.001628793 0.001073884 -0.003922786 0.004923226 0.000770386 -0.008670247 -0.004962572 -0.000435820 -0.016210583 0.009665856 -0.000291204 -0.010303960 0.020857979 -0.000541577 0.011412370 -0.006726046 0.000119775 0.002342565 0.001456805 0.000147639 0.002015528 0.001646702 0.004598586 -0.001050879 0.000756331 0.002813841 0.001825752 -0.000826071 0.004467115 -0.001637654 0.002763433 -0.001003771 0.006657940 -0.002185479 -0.001293777 -0.004921294 -0.008141521 0.001262557 0.001640948 -0.002959705 -0.001031884 0.000086269 0.003208462 0.006089465 -0.006432527 -0.005335190 -0.000563814 -0.004642105 0.000501929 -0.003899635 -0.001058289 0.016122955 -0.000642349 0.003855646 -0.001642489 -0.000533164 0.003016945 0.006139262 -0.000098500 0.002911120 0.000210198 0.000004948 0.033780472 0.007814628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.03591960672 -1073.03594712606 -0.000027519335 -1073.03594668352 0.000000442535 -1073.03594735677 -0.000000673253 -1073.03594737063 -0.000000013857 -1073.03594737927 -0.000000008635 -1073.03594737965 -0.000000000388 -1073.03594737961 0.000000000043 -1073.03594737965 -0.000000000037 -1073.03594738 9 1.068592357947e+03 -4.874129848533e+03 1.554349654726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.686180 -14.044598 -13.989082 -9.950828 -9.941876 -9.940310 -9.938482 -9.920383 -9.915635 -9.912631 -9.909003 -9.907969 -9.906791 -9.894682 -9.880010 -9.870986 -9.165205 -6.990860 -6.977202 -6.977083 -0.901628 -0.834715 -0.790667 -0.746413 -0.735645 -0.703633 -0.675703 -0.658847 -0.625911 -0.608309 -0.587200 -0.555747 -0.539184 -0.530832 -0.485985 -0.470635 -0.456757 -0.422126 -0.420762 -0.409766 -0.400504 -0.397870 -0.390295 -0.383379 -0.375946 -0.366958 -0.348078 -0.339021 -0.332253 -0.328922 -0.320987 -0.318589 -0.314471 -0.289382 -0.286179 -0.275720 -0.259697 -0.253907 -0.243917 -0.193746 -0.178271 -0.174305 -0.046382 -0.013867 -0.002967 0.025470 0.044493 0.057914 0.084573 0.100291 0.107590 0.115537 0.120564 0.124427 0.128370 0.134362 0.140554 0.145126 0.149206 0.158644 0.166392 0.170014 0.172534 0.180678 0.181004 0.195522 0.202694 0.214237 0.216835 0.225740 0.230702 0.243187 0.245869 0.256496 0.269838 0.276896 0.278066 0.293155 0.301166 0.308832 0.316733 0.317672 0.327167 0.337012 0.349502 0.354768 0.364767 0.366800 0.373067 0.384620 0.391237 0.393968 0.396036 0.406971 0.413564 0.421153 0.426846 0.433056 0.441469 0.455856 0.464362 0.479667 0.493924 0.504431 0.510403 0.516013 0.532739 0.546030 0.578369 0.589025 0.603319 0.611274 0.618556 0.625653 0.649613 0.654546 0.666852 0.675880 0.705221 0.709876 0.751535 0.780577 0.803647 0.816841 0.829874 0.837038 0.865107 0.875252 0.903997 0.917286 0.951507 0.954657 0.971183 0.975917 0.998908 1.028283 1.038784 1.063788 1.083261 1.099881 1.100852 1.111998 1.130282 1.142663 1.161705 1.174024 1.188323 1.221384 1.222713 1.246901 1.260154 1.310253 1.328579 1.350329 1.416460 1.435172 1.494448 1.525496 5.891520 5.924905 5.928383 8.838860 22.324930 22.489672 22.550608 22.580234 22.589841 22.619429 22.641279 22.653398 22.680648 22.705865 22.729949 22.772381 22.819742 31.494716 31.518685 217.742853 137.016905 22.044910 22.049425 15.956419 15.957965 15.953839 15.954286 15.958372 15.959306 15.955184 15.952491 15.955452 15.953812 15.952979 15.956262 15.956258 21.398105 20.479247 20.497549 20.497312 1.805123 1.723861 1.942418 1.970707 1.831350 1.581613 1.682249 1.894262 1.598331 1.337196 1.508445 1.481359 1.679285 1.595201 1.274839 1.421099 1.496375 1.263160 1.151776 1.616027 1.327698 1.186031 1.379841 1.255305 1.160918 1.127014 1.289176 1.355801 1.115322 1.624217 1.455849 1.305147 1.234565 1.233584 1.435974 1.449112 1.843293 2.368765 1.227217 1.601382 1.389038 1.670181 1.457026 1.672504 2.617862 1.618607 1.363386 1.166097 1.204630 1.353592 1.555138 1.234759 1.137767 1.176373 1.221229 1.339443 1.393871 1.404152 1.072869 1.180423 1.512401 1.258535 1.103761 1.343386 1.201358 1.347938 1.364038 1.217537 1.391627 1.444697 1.440679 1.856840 1.450776 1.478295 1.492422 1.533100 1.386529 1.517998 1.506182 1.543907 1.558604 1.760357 1.546249 1.498070 1.841687 1.787031 2.122191 1.574682 1.623101 1.966365 1.784910 1.642795 2.142966 2.108577 2.525629 2.150677 2.381082 1.990252 2.148966 1.665116 2.116711 1.984808 2.132698 2.227412 2.062264 1.965006 2.217116 2.036092 2.166909 2.013666 2.458163 2.405773 2.570218 2.462238 2.501511 2.165783 2.725761 2.293466 2.922743 3.128978 2.419771 2.446240 2.924077 2.760191 2.744671 2.668729 2.589974 2.760806 2.896683 2.948016 2.904036 2.988201 3.014265 3.030081 2.883437 2.946032 2.756218 2.637050 2.731047 2.671739 2.955946 2.772873 2.857829 2.685322 2.830963 2.668372 2.720869 2.927177 3.128323 2.786697 2.926063 2.882601 3.007562 2.956132 3.277374 3.011481 3.706636 3.580559 16.520032 16.517142 16.579731 34.868108 57.407901 57.408716 57.408516 57.401422 57.407762 57.399246 57.396389 57.396065 57.402891 57.400098 57.396412 57.390556 57.387773 80.072725 80.072094 561.938640 1.068592357947D+03 PT1407.500S Tue Nov 7 03:45:29 2017 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 Cl N 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 -0.043678 -0.289588 -0.473043 0.213710 0.235005 -0.494453 0.146515 -0.513086 0.168493 -0.751464 -0.755941 0.192390 -0.328908 -0.350482 -0.224415 -0.221648 0.212548 0.199178 0.211659 0.231366 0.252243 0.222795 0.210302 0.215995 0.225645 0.216061 0.265283 0.294432 0.245653 0.238715 0.248719 0.00000 -9.94031 -9.93848 -9.92038 -9.91564 -9.91263 -9.90900 -9.90797 -9.90679 -9.89468 -9.88001 -9.87099 -9.16521 -6.99086 -6.97720 -6.97708 -0.90163 -0.83471 -0.79067 -0.74641 -0.73565 -0.70363 -0.67570 -0.65885 -0.62591 -0.60831 -0.58720 -0.55575 -0.53918 -0.53083 -0.48599 -0.47064 -0.45676 -0.42213 -0.42076 -0.40977 -0.40050 -0.39787 -0.39029 -0.38338 -0.37595 -0.36696 -0.34808 -0.33902 -0.33225 -0.32892 -0.32099 -0.31859 -0.31447 -0.28938 -0.28618 -0.27572 -0.25970 -0.25391 -0.24392 -0.19375 -0.17827 -0.17430 -0.04638 -0.01387 -0.00297 0.02547 0.04449 0.05791 0.08457 0.10029 0.10759 0.11554 0.12056 0.12443 0.12837 0.13436 0.14055 0.14513 0.14921 0.15864 0.16639 0.17001 0.17253 0.18068 0.18100 0.19552 0.20269 0.21424 0.21684 0.22574 0.23070 0.24319 0.24587 0.25650 0.26984 0.27690 0.27807 0.29315 0.30117 0.30883 0.31673 0.31767 0.32717 0.33701 0.34950 0.35477 0.36477 0.36680 0.37307 0.38462 0.39124 0.39397 0.39604 0.40697 0.41356 0.42115 0.42685 0.43306 0.44147 0.45586 0.46436 0.47967 0.49392 0.50443 0.51040 0.51601 0.53274 0.54603 0.57837 0.58902 0.60332 0.61127 0.61856 0.62565 0.64961 0.65455 0.66685 0.67588 0.70522 0.70988 0.75154 0.78058 0.80365 0.81684 0.82987 0.83704 0.86511 0.87525 0.90400 0.91729 0.95151 0.95466 0.97118 0.97592 0.99891 1.02828 1.03878 1.06379 1.08326 1.09988 1.10085 1.11200 1.13028 1.14266 1.16171 1.17402 1.18832 1.22138 1.22271 1.24690 1.26015 1.31025 1.32858 1.35033 1.41646 1.43517 1.49445 1.52550 5.89152 5.92491 5.92838 8.83886 22.32493 22.48967 22.55061 22.58023 22.58984 22.61943 22.64128 22.65340 22.68065 22.70586 22.72995 22.77238 22.81974 31.49472 31.51868 217.74285 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 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22403 0.97452 1.01039 1.08484 0.93144 1.79186 1.79320 1.80261 0.22828 0.22818 0.22805 0.78331 0.80024 0.91371 0.76665 0.79504 0.99287 1.15933 0.83107 0.83060 0.75523 0.94965 0.90192 1.19705 0.15569 0.07956 0.44605 1.15910 0.83114 0.82146 0.74568 0.97094 0.99066 1.16615 0.14782 0.16983 0.47141 1.17436 0.81387 0.72384 0.53300 0.85077 0.85795 0.86432 0.00789 0.01727 -0.05687 1.17427 0.81384 0.73973 0.42935 0.88492 0.89850 0.83714 -0.15007 -0.10285 0.24542 1.17437 0.81415 0.72946 0.66584 0.89960 0.82967 0.88775 0.17643 0.09911 0.20800 1.17434 0.81394 0.75383 0.35428 0.85874 0.88373 0.83189 -0.08380 0.03583 0.22746 1.17427 0.81422 0.72710 0.66038 0.85535 0.86490 0.93413 0.13420 0.13322 0.20269 1.17430 0.81378 0.74670 0.49207 0.91532 0.89849 0.80972 -0.08994 -0.14313 0.23071 1.17427 0.81423 0.72445 0.71372 0.91993 0.91056 0.86974 0.23651 0.22387 0.15338 1.17426 0.81424 0.72346 0.72289 0.91775 0.89111 0.89376 0.20783 0.19741 0.19653 1.17430 0.81395 0.75775 0.30366 0.87940 0.88468 0.83476 -0.05870 -0.00612 0.20740 1.17432 0.81396 0.74635 0.54982 0.89649 0.94644 0.78830 0.00240 0.20404 0.23725 1.17432 0.81415 0.74482 0.53652 0.90401 0.93394 0.79479 0.02048 0.16944 0.26106 1.17449 0.81393 0.74378 0.67793 0.83900 0.84500 0.84776 -0.02474 -0.03537 0.26134 1.17436 0.81412 0.74993 0.53404 0.94245 0.88699 0.78884 0.13816 -0.04582 0.24496 0.51621 0.27132 0.51241 0.29352 0.50957 0.28383 0.51313 0.25825 0.50796 0.24296 0.51178 0.26764 0.51188 0.28474 0.51378 0.26864 0.51033 0.26784 0.51099 0.28043 0.50693 0.22118 0.49382 0.20629 0.51310 0.23670 0.51451 0.25161 0.51200 0.23847 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 Cl N 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 -0.093051 -0.306159 -0.474179 0.213580 0.229739 -0.484386 0.149764 -0.500459 0.151970 -0.740659 -0.739221 0.208924 -0.359376 -0.353520 -0.143101 -0.228038 0.212474 0.194066 0.206599 0.228621 0.249082 0.220582 0.203382 0.217579 0.221823 0.208585 0.271885 0.299893 0.250196 0.233876 0.249527 0.00000 -1.66985249e+00 1.47103349e+00 3.45730643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2443 3.7390 0.8788 5.7242 -101.0183 -88.3236 -107.8015 4.7703 -2.6466 -0.1324 -1.9705 10.7242 -8.7537 4.7703 -2.6466 -0.1324 -144.6084 96.7068 -0.1120 -33.1326 57.3965 6.2312 -24.0866 16.3708 -1.9786 0.7831 -4059.9653 -1354.4812 -312.0121 233.7328 -3.5489 150.1438 -4.5183 -1.7495 -4.5043 -919.7075 -798.0313 -317.8783 -4.4961 5.7037 38.0837 0 -1073.0359474 6.493E-9 1.166E-4 -1.465012,7.9732018,-6.5081899,3.5465716,-1.9676561,-0.0984129 C01 [X(C13H15Cl1N2)] -1.6698525 1.4710335 0.3457306 @ -0.000262811 0.000255596 0.000024990 0.000176394 -0.000088248 0.000243023 -0.000068237 -0.000009265 -0.000119899 0.000125558 -0.000151755 -0.000033385 -0.000137487 0.000081253 0.000111458 -0.000123818 0.000351901 -0.000204162 0.000086580 0.000054724 -0.000040324 -0.000158381 -0.000318888 -0.000096793 -0.000065321 -0.000035767 -0.000114790 -0.000012791 0.000053145 0.000200084 -0.000100939 0.000038228 -0.000093372 0.000000649 -0.000118476 0.000093385 0.000084310 0.000139179 0.000001840 0.000152267 -0.000019397 0.000016327 0.000357901 -0.000470418 -0.000017807 -0.000174083 0.000166216 0.000011767 -0.000014740 -0.000025496 -0.000001526 0.000012654 -0.000045287 0.000041191 0.000004348 0.000077901 0.000025011 -0.000006366 0.000017081 -0.000012511 -0.000005690 0.000004762 -0.000051870 0.000017568 0.000002120 -0.000035546 -0.000018357 -0.000001085 -0.000027366 -0.000016307 0.000000341 0.000041094 0.000009354 0.000022881 0.000025261 0.000000208 -0.000012982 0.000014028 0.000128305 0.000009792 -0.000011080 0.000027029 0.000026741 0.000019540 -0.000021364 -0.000007390 0.000002525 -0.000027378 0.000018245 -0.000007894 0.000030946 -0.000015651 -0.000003200 219.6054999999999 AuxInfo=1/0/N:10,11,16,14,13,8,6,15,9,12,7,5,4,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3/rA:31ClNNCC3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2s7;s5;s4;s4;s3s9;s9;s12;s1s13;s14s15;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s2;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000202972 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.6054999999999 0 1 AuxInfo=1/0/N:10,11,16,14,13,8,6,15,9,12,7,5,4,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3/rA:31ClNNCC3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2s7;s5;s4;s4;s3s9;s9;s12;s1s13;s14s15;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s2;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14873.inp" -scrdir="/scratch/" chk=000202972-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 000202972 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 35 14 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 34.9688527 14.0030740 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 3 2 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 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| 0.000373 0.000120 0.014581 0.003750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.540257e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1178.1518921659 198 456 198 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 219.6054999999999 AuxInfo=1/0/N:10,11,16,14,13,8,6,15,9,12,7,5,4,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3/rA:31ClNNCC3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2s7;s5;s4;s4;s3s9;s9;s12;s1s13;s14s15;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s2;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.199708 0.000000 5.981141 3.738491 0.000000 6.142459 2.518992 3.744720 0.000000 5.439363 2.797376 2.291663 1.524644 0.000000 7.627153 1.480821 4.155306 1.563748 2.484874 0.000000 6.381196 2.405219 1.403062 2.556343 1.394822 2.766936 0.000000 7.860681 1.479334 2.569603 3.088616 2.582034 2.474132 1.504499 0.000000 4.110999 4.209522 2.290825 2.713487 1.454458 3.908747 2.284540 3.751011 0.000000 6.296792 3.126339 4.580561 1.555521 2.525312 2.550566 3.500227 3.953676 3.400238 0.000000 5.875797 3.837711 4.731368 1.552851 2.550416 2.517127 3.725246 4.357042 3.252896 2.547860 0.000000 4.602330 4.630923 1.400042 3.837035 2.334412 4.706604 2.281292 3.728567 1.445141 4.558546 4.539680 0.000000 2.791348 5.415822 3.625057 3.454422 2.650919 4.886229 3.693923 5.130684 1.422707 3.853687 3.513808 2.464803 0.000000 4.114952 6.027868 2.547477 5.143306 3.686336 6.101268 3.663762 5.060357 2.504999 5.756223 5.678728 1.409745 2.885834 0.000000 1.835508 6.611489 4.147071 4.825229 3.842669 6.205137 4.625451 6.123549 2.418971 5.180956 4.864777 2.767127 1.401828 2.440889 0.000000 2.794697 6.900712 3.770074 5.545243 4.275616 6.744558 4.650092 6.130092 2.853526 6.013012 5.808058 2.418341 2.486397 1.410633 1.418504 0.000000 8.301083 2.106400 5.221160 2.188588 3.435479 1.105642 3.825690 3.404233 4.815327 2.669959 2.849533 5.725660 5.641005 7.109425 7.010321 7.668499 0.000000 7.828114 2.166620 4.295635 2.188353 2.850520 1.119690 3.018582 2.720469 4.162111 3.493487 2.595280 4.867854 5.138641 6.222449 6.401622 6.888884 1.797453 0.000000 8.375483 2.180116 2.973917 3.713364 3.229394 2.892834 2.156778 1.122159 4.316526 4.820366 4.715175 4.179461 5.689474 5.439717 6.628756 6.559473 3.812643 2.696534 0.000000 8.402282 2.117199 2.817700 3.975745 3.366576 3.410328 2.161782 1.108629 4.365684 4.560889 5.354421 4.095956 5.756963 5.308370 6.631144 6.479908 4.213603 3.777622 1.794191 0.000000 6.924514 2.743358 4.465670 2.189713 2.812289 2.719734 3.392267 3.601482 3.775136 1.103743 3.500545 4.670978 4.447749 5.891411 5.680196 6.322102 2.849893 3.796285 4.600772 3.972770 0.000000 5.415560 4.057103 4.693972 2.209224 2.745746 3.520364 3.878351 4.643387 3.129477 1.105173 2.885314 4.360730 3.230219 5.372713 4.467922 5.411508 3.738217 4.359315 5.536532 5.191971 1.792116 0.000000 6.975490 3.650858 5.623676 2.205038 3.490362 2.865056 4.464256 4.727063 4.389201 1.107379 2.726322 5.613588 4.693272 6.805197 6.040049 6.983479 2.546333 3.766632 5.510962 5.368149 1.797421 1.790747 0.000000 4.983022 4.700771 5.027114 2.211368 2.893868 3.498949 4.235194 5.118298 3.122698 2.768427 1.103674 4.526720 2.924751 5.478716 4.219910 5.345812 3.815349 3.666651 5.560914 6.049445 3.820942 2.669463 2.973891 0.000000 6.019520 4.099727 4.622484 2.209307 2.765804 2.811577 3.732628 4.363076 3.370366 3.519693 1.105286 4.473197 3.720144 5.564690 4.946249 5.758909 3.322767 2.436672 4.468313 5.434002 4.364647 3.861718 3.781296 1.785963 0.000000 6.762539 4.147132 5.707221 2.195576 3.501765 2.707348 4.580343 4.951036 4.325952 2.830076 1.106995 5.612255 4.536891 6.776044 5.889766 6.889236 2.599019 2.797892 5.278029 5.941613 3.779757 3.325602 2.559432 1.781701 1.793705 0.000000 9.222744 1.026257 4.593295 3.413797 3.817010 2.106553 3.327993 2.098631 5.230754 3.902093 4.613548 5.590846 6.438248 6.976262 7.636328 7.898795 2.339449 2.616032 2.501541 2.457433 3.433174 4.904504 4.233662 5.545995 4.842140 4.743528 0.000000 6.729878 4.229039 1.017521 4.663437 3.268137 4.870462 2.159536 2.869810 3.275501 5.473690 5.688449 2.156191 4.552944 2.909340 4.901853 4.278275 5.931645 4.957839 3.101054 2.810138 5.234192 5.627466 6.511711 6.031124 5.519672 6.635878 4.946467 0.000000 2.908630 5.607013 4.494177 3.322547 3.015600 4.852497 4.282025 5.596234 2.203616 3.536030 3.063579 3.472605 1.092386 3.977701 2.169379 3.466576 5.431336 5.146997 6.179693 6.305374 4.328941 2.818515 4.176033 2.217609 3.455774 3.951436 6.599789 5.471023 0.000000 4.971437 6.591296 2.893010 6.031800 4.526147 6.836535 4.214034 5.457102 3.502964 6.669433 6.649401 2.194867 3.981198 1.095391 3.437136 2.176824 7.880619 6.917040 5.743895 5.544456 6.692370 6.344264 7.742237 6.523508 6.471834 7.742922 7.475067 2.866766 5.072951 0.000000 2.901945 7.969892 4.705450 6.631721 5.367816 7.836254 5.688425 7.148423 3.946337 7.056989 6.839849 3.420309 3.462508 2.181899 2.181697 1.093334 8.760909 7.959835 7.544975 7.440062 7.355821 6.397710 8.014864 6.317501 6.762467 7.912865 8.960694 5.077146 4.347158 2.518026 0.000000 C13H15ClN2 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 0 219.6054999999999 AuxInfo=1/0/N:10,11,16,14,13,8,6,15,9,12,7,5,4,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3/rA:31ClNNCC3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2s7;s5;s4;s4;s3s9;s9;s12;s1s13;s14s15;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s2;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9038707 0.2968713 0.2362839 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= 8515 NPrTT= 42575 LenC2= 7820 LenP2D= 26159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1072.74353002820 -1072.79527960460 -0.051749576398 -1072.98665420219 -0.191374597584 -1072.99104263957 -0.004388437384 -1073.03470210358 -0.043659464007 -1073.03586893279 -0.001166829210 -1073.03599370936 -0.000124776569 -1073.03602003532 -0.000026325962 -1073.03602274551 -0.000002710194 -1073.03601641997 0.000006325541 -1073.03601664925 -0.000000229274 -1073.03601665760 -0.000000008359 -1073.03601693527 -0.000000277667 -1073.03601694423 -0.000000008957 -1073.03601694458 -0.000000000351 -1073.03601694470 -0.000000000121 -1073.03601694467 0.000000000036 -1073.03601694 17 1.068592447856e+03 -4.874130455148e+03 1.554350098182e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023946. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 4.49D+02 1.17D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 9.87D+01 1.86D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 6.00D-01 1.44D-01. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 5.61D-04 3.15D-03. 58 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 1.38D-07 3.32D-05. 7 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 1.51D-11 3.00D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 3.10D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 439 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.639 8.742 168.031 -1.449 -0.185 91.352 404.791 37.857 329.420 -3.442 -1.907 146.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2055.199S Tue Nov 7 03:54:18 2017 -100.68615 -14.04460 -13.98909 -9.95082 -9.94188 -9.94031 -9.93850 -9.92038 -9.91563 -9.91262 -9.90901 -9.90796 -9.90679 -9.89470 -9.87999 -9.87097 -9.16518 -6.99084 -6.97718 -6.97705 -0.90163 -0.83472 -0.79066 -0.74641 -0.73564 -0.70363 -0.67570 -0.65885 -0.62591 -0.60830 -0.58720 -0.55575 -0.53918 -0.53083 -0.48598 -0.47063 -0.45676 -0.42213 -0.42076 -0.40976 -0.40050 -0.39787 -0.39029 -0.38338 -0.37594 -0.36696 -0.34807 -0.33901 -0.33225 -0.32892 -0.32099 -0.31859 -0.31447 -0.28938 -0.28618 -0.27571 -0.25969 -0.25391 -0.24392 -0.19375 -0.17828 -0.17430 -0.04638 -0.01387 -0.00295 0.02547 0.04449 0.05791 0.08457 0.10029 0.10759 0.11554 0.12057 0.12443 0.12837 0.13437 0.14056 0.14513 0.14921 0.15864 0.16639 0.17001 0.17253 0.18067 0.18101 0.19552 0.20269 0.21422 0.21683 0.22575 0.23070 0.24320 0.24588 0.25650 0.26988 0.27690 0.27813 0.29315 0.30117 0.30884 0.31673 0.31770 0.32714 0.33700 0.34951 0.35476 0.36477 0.36676 0.37306 0.38465 0.39131 0.39394 0.39603 0.40697 0.41357 0.42115 0.42683 0.43305 0.44149 0.45583 0.46436 0.47965 0.49392 0.50443 0.51038 0.51603 0.53274 0.54602 0.57834 0.58901 0.60332 0.61129 0.61856 0.62566 0.64960 0.65454 0.66686 0.67586 0.70523 0.70989 0.75156 0.78057 0.80370 0.81686 0.82987 0.83703 0.86515 0.87527 0.90400 0.91731 0.95152 0.95468 0.97119 0.97594 0.99892 1.02832 1.03879 1.06380 1.08329 1.09989 1.10087 1.11205 1.13030 1.14267 1.16173 1.17402 1.18833 1.22141 1.22273 1.24692 1.26015 1.31025 1.32861 1.35033 1.41649 1.43517 1.49447 1.52550 5.89147 5.92488 5.92839 8.83890 22.32493 22.48967 22.55061 22.58024 22.58985 22.61943 22.64129 22.65342 22.68065 22.70587 22.72995 22.77238 22.81974 31.49471 31.51868 217.74288 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 Cl N 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 -0.092992 -0.306261 -0.474080 0.214098 0.229434 -0.484505 0.149629 -0.500328 0.152059 -0.740798 -0.739141 0.208941 -0.359492 -0.353632 -0.143137 -0.228022 0.212482 0.194082 0.206602 0.228621 0.249103 0.220589 0.203405 0.217571 0.221790 0.208566 0.271910 0.299892 0.250209 0.233890 0.249516 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 Cl N N C C C C C C C C C C C C C -0.092992 -0.034351 -0.174188 0.214098 0.229434 -0.077941 0.149629 -0.065105 0.152059 -0.067701 -0.091214 0.208941 -0.109284 -0.119742 -0.143137 0.021494 0.00000 1.82483416e+00 1.27644652e+00 -3.34291454e-01 2.27639067e+02 8.74239874e+00 1.68030545e+02 -1.44927899e+00 -1.85278358e-01 9.13517852e+01 -6.6117 0.0012 0.0013 0.0018 7.8665 10.4838 50.8485 90.9448 114.6709 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.8000 90.9379 114.6688 126.3399 183.3753 206.3516 234.7017 243.5678 254.5762 265.4909 296.4589 330.4489 335.7674 345.8808 364.4506 420.5169 429.6413 447.4512 480.6697 494.2797 524.8283 541.5537 579.5090 585.6117 643.2751 668.3585 697.7949 749.1938 752.5802 791.3559 842.1187 846.9681 867.5071 891.6467 923.8181 932.9923 942.6994 963.7894 986.1745 1008.0981 1026.6000 1051.5901 1077.2477 1127.7947 1134.9840 1162.2692 1181.5311 1211.3982 1213.9303 1226.1261 1248.1263 1259.7677 1285.2681 1305.6869 1317.7617 1370.5115 1376.6396 1395.6722 1401.6738 1429.9200 1449.6639 1450.1355 1456.5628 1467.2577 1468.0543 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