Gaussian 09 GINC-KIMIK2075 CBGUSER 000012831 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.10789999999997 0 1 AuxInfo=1/0/N:9,10,7,8,13,14,11,12,6,4,5,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,13.1,14.1/rA:28O1O1ONNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4s5;s5;s3s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28540.inp" -scrdir="/scratch/" chk=000012831.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000012831 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 13 14 14 11 12 14 28 6 12 23 11 12 13 7 8 11 9 15 16 10 17 18 10 19 20 21 22 14 24 25 26 27 1.2245 1.2242 1.4218 0.9721 1.4423 1.3951 1.0153 1.3779 1.3807 1.4495 1.5306 1.533 1.5312 1.5229 1.0951 1.0974 1.5261 1.0956 1.0966 1.5194 1.0963 1.0937 1.0965 1.0939 1.5178 1.0955 1.095 1.0939 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 12 11 11 12 4 4 4 7 7 8 6 6 6 9 9 15 6 6 6 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 1 1 5 2 2 4 5 5 5 14 14 24 3 3 3 13 13 26 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 28 12 23 23 12 13 13 7 8 11 8 11 11 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 5 6 6 4 5 5 14 24 25 24 25 25 13 26 27 26 27 27 107.4952 113.1689 123.7168 123.1139 111.2228 124.7896 123.9861 112.5966 113.0524 100.3178 107.0549 111.7236 112.1583 104.2045 113.573 110.8338 111.3222 109.2727 107.5971 105.0574 113.1548 111.4083 110.5315 109.3583 107.3185 103.1851 110.3298 112.273 110.3218 112.3788 108.3087 104.0702 109.9288 112.2433 110.0611 112.4273 108.0796 127.3133 124.2199 108.4666 125.6109 127.5661 106.8229 111.558 107.9731 108.8546 109.6983 109.6819 109.0227 109.3952 108.0938 108.5395 110.3832 111.909 108.4243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 12 12 12 23 23 23 6 6 23 23 12 12 13 13 11 11 13 13 11 11 11 12 12 12 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 4 4 7 7 8 8 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 5 5 5 24 24 24 25 25 25 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 6 6 6 6 6 6 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 26 27 7 8 11 7 8 11 2 5 2 5 1 6 1 6 2 4 2 4 14 24 25 14 24 25 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 1 5 1 5 1 5 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22 3 26 27 3 26 27 3 26 27 67.6635 -172.1053 -54.701 -118.9343 119.5754 -0.0356 61.2969 -60.1934 -179.8044 -179.6762 0.2191 0.0942 179.9895 -179.8466 0.3118 -0.2741 179.8842 179.5641 -0.3285 -0.0125 -179.9051 91.93 -28.6789 -146.8999 -88.5506 150.8404 32.6195 -143.3555 95.3341 -25.9286 -18.5132 -139.8236 98.9137 104.6416 -16.6688 -137.9315 118.2065 -2.4616 -123.4879 -6.3588 -127.027 111.9468 -129.2443 110.0876 -10.9387 179.9898 -0.1625 -60.4756 119.3721 59.7324 -120.4199 36.3533 -81.4987 157.5862 159.1489 41.2968 -79.6182 -82.147 160.0009 39.0859 28.9332 -88.9082 150.7654 151.3158 33.4744 -86.852 -90.747 151.4116 31.0852 -40.6968 77.0533 -162.4069 77.1609 -165.089 -44.5492 -161.858 -44.1079 76.4319 -61.5112 179.6684 58.8148 58.0825 -60.7379 178.4086 177.8014 58.981 -61.8725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5966 LenP2D= 20562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.38D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00290 0.00421 0.00479 0.00656 0.00909 0.01445 0.01591 0.02137 0.02166 0.02300 0.02646 0.03473 0.04223 0.04523 0.04608 0.04920 0.04992 0.05149 0.05360 0.05533 0.05555 0.05617 0.05944 0.06017 0.06424 0.06880 0.06979 0.07319 0.07375 0.08881 0.09147 0.09801 0.10542 0.11171 0.11423 0.11993 0.13081 0.14978 0.16070 0.18781 0.19627 0.20496 0.21964 0.23187 0.24942 0.25056 0.25605 0.25950 0.27405 0.28430 0.28542 0.29415 0.30823 0.31253 0.33874 0.34025 0.34082 0.34119 0.34189 0.34242 0.34261 0.34345 0.34386 0.34446 0.34507 0.34844 0.35602 0.37418 0.40077 0.42410 0.44763 0.45172 0.47482 0.52631 0.66533 0.90514 0.94231 RFO step: Lambda=-9.80446209D-09. 1 2 3 0.00455260 0.00001694 0.00000000 0.00001480 0.00000758 0.00000758 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 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 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 2.39250 2.36868 2.75224 1.89372 2.79475 2.61258 1.92356 2.62330 2.73963 2.79492 2.96685 2.94746 2.91122 2.95728 2.08552 2.08563 2.92100 2.08501 2.09080 2.93672 2.08780 2.08577 2.09445 2.08567 2.92325 2.09101 2.08831 2.08524 2.10223 1.88103 1.98741 2.17420 2.12152 1.94368 2.22021 2.11905 1.98445 1.97219 1.76178 1.81129 1.97598 1.96521 1.86001 1.90365 1.91361 1.93806 1.96835 1.87962 1.80502 1.95283 1.88517 1.99824 1.92464 1.89426 1.84213 1.91653 1.95723 1.91519 1.96012 1.87289 1.80506 1.92582 1.96299 1.93300 1.96873 1.86921 2.21223 2.18376 1.88717 2.25775 2.18113 1.84429 1.99497 1.90983 1.83451 1.89052 1.93838 1.89316 1.98023 1.83532 1.95887 1.88643 1.91004 1.88812 0.98175 3.03972 -1.19471 -2.14330 2.08104 -0.02174 1.01000 -1.04885 3.13157 -3.13741 0.00815 -0.00713 3.13843 3.10913 -0.02516 -0.05599 3.09290 -3.12649 0.01136 0.03706 -3.10828 0.88598 -1.23746 3.01579 -2.28128 1.87846 -0.15147 -1.83880 2.35086 0.29661 0.31077 -1.78276 2.44618 2.44690 0.35337 -1.70087 1.51592 -0.64343 -2.72727 -0.64168 -2.80102 1.39832 -2.78493 1.33891 -0.74493 -3.10703 0.02742 -0.97952 2.15492 1.06843 -2.08032 0.13352 -1.92962 2.27302 2.20467 0.14153 -1.93902 -1.96701 2.25303 0.17248 0.73019 -1.33783 2.85941 2.85942 0.79140 -1.29455 -1.28181 2.93336 0.84741 -0.53117 1.53186 -2.65653 1.53286 -2.68729 -0.59250 -2.66881 -0.60578 1.48901 -1.45656 2.79853 0.74599 0.67745 -1.35064 2.88001 2.75473 0.72664 -1.32589 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00055 -0.00020 -0.00009 0.00038 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00042 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00007 -0.00005 0.00008 -0.00001 -0.00001 0.00002 -0.00001 0.00020 -0.00014 0.00006 -0.00056 0.00031 0.00018 -0.00015 -0.00082 0.00065 -0.00025 0.00055 -0.00002 -0.00050 0.00020 -0.00005 -0.00010 0.00040 0.00004 0.00033 0.00010 0.00001 0.00032 -0.00042 -0.00030 0.00049 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-0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00004 -0.00003 -0.00001 0.00038 0.00036 0.00038 -0.00061 0.00022 0.00007 -0.00197 -0.00114 -0.00130 -0.00026 -0.00027 0.00106 0.00105 0.00000 -0.00035 -0.00017 -0.00052 0.00037 0.00039 0.00053 0.00054 -0.00042 -0.00040 -0.00039 -0.00060 -0.00058 -0.00057 0.00826 0.00914 0.00925 0.00773 0.00861 0.00873 0.00772 0.00860 0.00872 -0.00484 -0.00451 -0.00468 -0.00455 -0.00423 -0.00439 -0.00474 -0.00441 -0.00457 -0.00017 0.00017 0.00034 0.00068 -0.00011 0.00023 -0.00804 -0.00863 -0.00834 -0.00927 -0.00987 -0.00957 -0.00912 -0.00972 -0.00942 -0.00042 -0.00059 -0.00020 -0.00053 -0.00071 -0.00031 -0.00018 -0.00035 0.00004 0.00521 0.00523 0.00490 0.00563 0.00566 0.00533 0.00520 0.00522 0.00490 0.00011 0.00008 0.00013 0.00008 0.00005 0.00010 0.00006 0.00004 0.00009 2.39251 2.36869 2.75216 1.89371 2.79474 2.61259 1.92356 2.62331 2.73963 2.79494 2.96624 2.94722 2.91114 2.95768 2.08556 2.08559 2.92097 2.08500 2.09079 2.93717 2.08777 2.08578 2.09444 2.08566 2.92328 2.09102 2.08831 2.08524 2.10223 1.88100 1.98733 2.17428 2.12153 1.94368 2.22027 2.11899 1.98465 1.97204 1.76186 1.81063 1.97641 1.96536 1.85978 1.90286 1.91432 1.93779 1.96895 1.87956 1.80448 1.95308 1.88505 1.99814 1.92506 1.89433 1.84245 1.91660 1.95727 1.91551 1.95968 1.87259 1.80555 1.92560 1.96302 1.93301 1.96865 1.86900 2.21228 2.18375 1.88713 2.25773 2.18112 1.84433 1.99501 1.90979 1.83452 1.89051 1.93838 1.89316 1.98024 1.83535 1.95889 1.88640 1.91002 1.88811 0.98212 3.04008 -1.19433 -2.14390 2.08126 -0.02167 1.00803 -1.04999 3.13027 -3.13767 0.00788 -0.00607 3.13948 3.10913 -0.02551 -0.05616 3.09239 -3.12612 0.01174 0.03758 -3.10774 0.88556 -1.23786 3.01540 -2.28189 1.87788 -0.15204 -1.83054 2.35999 0.30587 0.31849 -1.77415 2.45490 2.45462 0.36197 -1.69216 1.51108 -0.64794 -2.73195 -0.64623 -2.80525 1.39393 -2.78966 1.33450 -0.74950 -3.10719 0.02759 -0.97918 2.15560 1.06832 -2.08008 0.12549 -1.93825 2.26468 2.19540 0.13166 -1.94860 -1.97613 2.24332 0.16306 0.72978 -1.33842 2.85921 2.85889 0.79069 -1.29486 -1.28199 2.93300 0.84745 -0.52596 1.53709 -2.65163 1.53850 -2.68164 -0.58717 -2.66361 -0.60056 1.49391 -1.45646 2.79861 0.74612 0.67753 -1.35059 2.88011 2.75480 0.72668 -1.32581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.025855 0.004553 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.426890e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 13 14 14 11 12 14 28 6 12 23 11 12 13 7 8 11 9 15 16 10 17 18 10 19 20 21 22 14 24 25 26 27 1.2661 1.2535 1.4564 1.0021 1.4789 1.3825 1.0179 1.3882 1.4498 1.479 1.57 1.5597 1.5406 1.5649 1.1036 1.1037 1.5457 1.1033 1.1064 1.554 1.1048 1.1037 1.1083 1.1037 1.5469 1.1065 1.1051 1.1035 1.1124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 6 6 12 11 11 12 4 4 4 7 7 8 6 6 6 9 9 15 6 6 6 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 1 1 5 2 2 4 5 5 5 14 14 24 3 3 3 13 13 26 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 28 12 23 23 12 13 13 7 8 11 8 11 11 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 5 6 6 4 5 5 14 24 25 24 25 25 13 26 27 26 27 27 107.7749 113.8702 124.5723 121.554 111.3648 127.2086 121.4128 113.7007 112.9984 100.9424 103.7794 113.2153 112.5982 106.5706 109.071 109.6417 111.0428 112.7779 107.694 103.42 111.8888 108.0121 114.4907 110.2736 108.5329 105.546 109.8089 112.1408 109.7324 112.3068 107.3086 103.422 110.3413 112.4712 110.753 112.8002 107.098 126.7515 125.1201 108.1269 129.3597 124.9697 105.6703 114.3035 109.425 105.1094 108.319 111.0608 108.4703 113.4588 105.1559 112.2349 108.0847 109.4373 108.1815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 28 28 28 12 12 12 23 23 23 6 6 23 23 12 12 13 13 11 11 13 13 11 11 11 12 12 12 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 4 4 7 7 8 8 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 5 5 5 24 24 24 25 25 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 6 6 6 6 6 6 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 13 26 27 7 8 11 7 8 11 2 5 2 5 1 6 1 6 2 4 2 4 14 24 25 14 24 25 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 1 5 1 5 1 5 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22 3 26 27 3 26 27 3 26 56.2499 174.163 -68.4516 -122.802 119.2346 -1.2454 57.869 -60.0944 179.4255 -179.7603 0.467 -0.4086 179.8187 178.14 -1.4417 -3.2079 177.2104 -179.1348 0.6508 2.1231 -178.0913 50.763 -70.9011 172.792 -130.7079 107.628 -8.6788 -105.3555 134.6943 16.9945 17.8057 -102.1446 140.1557 140.1971 20.2469 -97.4529 86.8558 -36.8658 -156.2611 -36.7653 -160.4869 80.1178 -159.5645 76.7139 -42.6814 -178.0194 1.5708 -56.1222 123.468 61.2163 -119.1934 7.6503 -110.5588 130.2343 126.3181 8.109 -111.0979 -112.7017 129.0892 9.8824 41.8371 -76.6519 163.8319 163.8328 45.3438 -74.1723 -73.4421 168.0689 48.5527 -30.4338 87.7692 -152.2081 87.8266 -153.9704 -33.9477 -152.9114 -34.7085 85.3142 -83.4549 160.3439 42.7423 38.815 -77.3862 165.0122 157.8347 41.6334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 184.10789999999997 AuxInfo=1/0/N:9,10,7,8,13,14,11,12,6,4,5,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,13.1,14.1/rA:28O1O1ONNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4s5;s5;s3s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.603041 0.000000 3.144815 4.486923 0.000000 3.471803 2.331080 4.643041 0.000000 2.333146 2.337961 2.873126 2.228819 0.000000 2.439825 3.542034 4.409946 1.442322 2.362183 0.000000 3.064574 4.556880 4.669734 2.473753 3.460487 1.530579 0.000000 3.069308 4.567412 5.690290 2.482330 3.476278 1.532997 2.463549 0.000000 3.504635 5.858985 5.745724 3.626503 4.568212 2.409533 1.522903 2.401005 0.000000 3.930710 5.755002 6.527191 3.464560 4.712613 2.427884 2.383953 1.526103 1.519355 0.000000 1.224479 3.461141 3.184312 2.283855 1.377930 1.531205 2.534197 2.542703 3.372028 3.621057 0.000000 3.460657 1.224204 3.896958 1.395106 1.380707 2.368539 3.471090 3.483756 4.720191 4.676076 2.276499 0.000000 2.955180 2.946464 2.399718 3.629143 1.449533 3.770998 4.771356 4.786808 5.839868 6.055339 2.505809 2.499002 0.000000 3.649153 3.587072 1.421788 4.403755 2.453951 4.553264 5.163212 5.811557 6.364801 6.884657 3.344305 3.308306 1.517847 0.000000 2.903721 4.773051 3.941330 3.064845 3.458265 2.209653 1.095106 3.354207 2.175158 3.345422 2.592864 3.716895 4.562949 4.660828 0.000000 4.086909 4.580449 5.309428 2.548457 4.032913 2.177582 1.097441 3.047143 2.151018 2.796994 3.380816 3.680666 5.382511 5.690662 1.769267 0.000000 3.932727 4.431465 6.375981 2.549205 3.837830 2.207092 3.279069 1.095594 3.327893 2.168438 3.235025 3.542023 5.132655 6.280229 4.237089 3.600583 0.000000 2.701114 5.051976 5.653968 3.246380 3.589246 2.186275 3.158293 1.096586 2.895696 2.154284 2.552333 3.942350 4.689486 5.813833 3.842878 3.946182 1.765816 0.000000 3.055554 6.302357 5.489070 4.215881 4.647782 2.828942 2.163604 2.780251 1.096296 2.160382 3.316685 5.102149 5.751237 6.253632 2.412631 3.044047 3.833109 2.862483 0.000000 4.505901 6.661279 6.496976 4.423899 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13246 0.85919 0.97347 0.84113 1.30980 1.05802 1.03358 0.41528 0.21025 0.33568 1.13244 0.85925 0.97094 0.83238 1.20058 1.11854 1.09158 0.34836 0.29110 0.38276 1.13229 0.85954 0.94522 0.89291 1.07382 1.10851 1.28352 0.27027 0.37830 0.46344 1.15906 0.83114 0.81159 0.75551 0.96501 1.00093 1.17894 0.14095 0.17671 0.44845 1.15911 0.83099 0.82726 0.66490 0.99954 1.01195 1.12518 0.07990 0.09402 0.38107 1.17431 0.81382 0.73907 0.48155 0.90988 0.79642 0.89232 -0.07068 -0.13347 0.01157 1.17426 0.81412 0.72805 0.63156 0.88745 0.91459 0.88148 0.13350 0.23118 0.12602 1.17424 0.81414 0.72564 0.63987 0.84838 0.94138 0.90025 0.06247 0.27201 0.15439 1.17425 0.81424 0.72735 0.59947 0.87663 0.91048 0.89800 0.12955 0.13502 0.16986 1.17425 0.81423 0.72765 0.59501 0.89358 0.89497 0.89331 0.12777 0.15089 0.16765 1.17445 0.81392 0.78995 0.25750 0.88492 0.87189 0.77177 0.11506 0.10432 0.17533 1.17437 0.81433 0.79006 0.09096 0.87514 0.86591 0.80718 0.13495 0.13701 0.16171 1.17424 0.81423 0.73861 0.60752 0.77964 0.97201 0.92618 0.06515 0.15774 0.12363 1.17434 0.81426 0.74816 0.58029 0.90910 0.80098 0.91271 0.14539 0.10654 0.14996 0.51769 0.23944 0.51620 0.25402 0.51613 0.24808 0.51535 0.22306 0.51619 0.23559 0.51925 0.25217 0.51999 0.27123 0.51885 0.24371 0.48975 0.19584 0.50977 0.22954 0.51125 0.25264 0.51857 0.25133 0.52039 0.25989 0.50010 0.15186 -3.3497 1.6926 -0.5545 3.7938 -76.5509 -100.0597 -80.1227 -2.8257 5.1762 2.1062 9.0269 -14.4819 5.4551 -2.8257 5.1762 2.1062 14.2422 12.0429 2.7553 -43.0094 7.0916 14.5493 1.8532 3.9229 -0.3212 -0.2269 -2313.2484 -902.5328 -359.4165 22.7993 40.4850 -16.3960 -4.7691 0.1119 -7.7690 -616.5866 -451.4773 -195.1354 -25.1439 29.8067 3.5169 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 0 184.10789999999997 AuxInfo=1/0/N:9,10,7,8,13,14,11,12,6,4,5,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,13.1,14.1/rA:28O1O1ONNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4s5;s5;s3s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.713605 0.000000 2.784318 5.341538 0.000000 3.561878 2.383379 5.390371 0.000000 2.373433 2.399156 3.267100 2.257404 0.000000 2.494059 3.618743 4.878994 1.478916 2.372991 0.000000 3.134919 4.707210 5.542167 2.553166 3.554834 1.569989 0.000000 3.152268 4.660140 5.766756 2.534251 3.504491 1.559728 2.462544 0.000000 4.204987 5.817997 6.852415 3.460554 4.838217 2.513020 1.564926 2.433003 0.000000 4.385183 5.513750 7.079607 3.181325 4.733237 2.437438 2.483475 1.545726 1.554046 0.000000 1.266057 3.539982 3.353923 2.329259 1.388189 1.540551 2.597106 2.579285 3.794783 3.820140 0.000000 3.569206 1.253453 4.673644 1.382519 1.449752 2.398612 3.572129 3.527528 4.715903 4.469205 2.344184 0.000000 3.045123 2.948709 2.511553 3.667795 1.479010 3.821545 4.924076 4.843980 6.257304 6.164306 2.568597 2.554284 0.000000 3.147990 4.195227 1.456424 4.697410 2.542382 4.569634 5.305838 5.707121 6.749363 6.959923 3.157684 3.746741 1.546920 0.000000 2.700597 5.280323 5.009767 3.359227 3.719939 2.194325 1.103607 3.057295 2.215220 3.283694 2.600407 4.112435 4.904371 4.979369 0.000000 3.857012 4.479929 5.916502 2.578841 3.773022 2.201778 1.103667 3.337760 2.237063 3.202344 3.155990 3.522386 5.100392 5.446092 1.782252 0.000000 3.675414 4.442442 6.029159 2.677338 3.585883 2.221092 3.437313 1.103341 3.434574 2.240673 2.995153 3.468841 4.811788 5.903106 4.076332 4.180313 0.000000 2.770926 5.417864 5.464650 3.425137 3.834893 2.173500 2.839129 1.106403 2.776908 2.190565 2.673740 4.228921 5.013235 5.686042 3.053949 3.879069 1.793743 0.000000 4.277607 6.696197 6.960151 4.366819 5.408878 3.184578 2.200326 2.906641 1.104814 2.189757 4.191811 5.528351 6.742058 7.075855 2.340194 3.008440 3.958281 2.826586 0.000000 5.192971 6.271426 7.742867 3.982666 5.608645 3.345948 2.229171 3.387366 1.103741 2.221580 4.697410 5.286468 7.046396 7.528127 2.918080 2.414611 4.285775 3.850650 1.778893 0.000000 5.097800 5.224871 7.654078 3.018552 4.952680 2.812739 2.970601 2.192879 2.205470 1.108334 4.306391 4.358704 6.406574 7.342518 3.960543 3.365979 2.515099 3.102249 3.077993 2.444071 0.000000 5.062227 6.511008 7.811284 4.228442 5.659719 3.426516 3.433358 2.216198 2.227672 1.103689 4.673659 5.474825 7.041978 7.830767 4.074559 4.211792 2.714806 2.498597 2.430250 2.769746 1.779276 0.000000 4.528474 2.712031 6.397239 1.017904 3.231652 2.220761 2.951371 2.944665 3.538292 3.155831 3.323132 2.102462 4.583938 5.645629 3.929481 2.781241 3.006663 3.978141 4.571012 3.817443 2.648741 4.180443 0.000000 3.236308 3.574648 2.612377 4.213981 2.121412 4.248901 5.508033 4.960648 6.695709 6.409793 2.962000 3.189892 1.106516 2.166410 5.483045 5.850092 4.762220 5.007159 7.108350 7.574663 6.705360 7.172841 5.126431 0.000000 4.065453 2.422963 3.430778 3.862957 2.064162 4.392576 5.497475 5.476763 6.843574 6.706589 3.390439 2.534396 1.105087 2.200638 5.615096 5.493031 5.344937 5.814869 7.452275 7.529457 6.780244 7.638238 4.632545 1.794545 0.000000 4.221204 4.680245 2.044294 5.586858 3.438191 5.607072 6.368089 6.738167 7.828228 8.010488 4.220535 4.489424 2.161099 1.103460 6.055944 6.436471 6.852113 6.736780 8.175495 8.581950 8.342615 8.888882 6.490551 2.593788 2.403173 0.000000 3.264392 4.179183 2.141237 4.518775 2.687055 4.406576 4.855895 5.732510 6.380404 6.806401 3.179383 3.699252 2.185367 1.112450 4.487259 4.828081 6.086125 5.785831 6.732573 7.049876 7.161337 7.740847 5.410335 3.076140 2.644822 1.794777 0.000000 1.856905 5.255288 1.002116 4.876835 2.953194 4.149155 4.767512 4.935652 5.990286 6.225508 2.655056 4.389988 2.659952 2.004126 4.198046 5.270916 5.284951 4.548589 6.033306 6.922456 6.877087 6.909873 5.890774 2.752882 3.715474 2.876322 2.452749 0.000000 1.1514049 0.4799234 0.3783658 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5920 LenP2D= 20210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.17D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -685.303605811667 -685.098195395048 0.205410416619 -685.569167752337 -0.470972357289 -685.627746459673 -0.058578707336 -685.685496688725 -0.057750229052 -685.690788253911 -0.005291565186 -685.691122240993 -0.000333987082 -685.691139970143 -0.000017729150 -685.691141988837 -0.000002018694 -685.691325076940 -0.000183088103 -685.691325158431 -0.000000081490 -685.691325393673 -0.000000235243 -685.691325483707 -0.000000090034 -685.691325517642 -0.000000033935 -685.691325518366 -0.000000000724 -685.691325518444 -0.000000000078 -685.691325518442 0.000000000002 -685.691325518470 -0.000000000028 -685.691325518 18 6.836495352811e+02 -3.556495650698e+03 1.210113494607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31786453e+00 6.65931967e-01 -2.18156014e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000009951 -0.043266978 0.019182707 0.037154390 0.034242683 -0.005643696 0.006441872 -0.030531120 -0.006641480 0.011264783 0.009798604 -0.002670748 0.010458532 -0.016847480 0.008907154 0.012405637 0.010567268 0.000336496 -0.005736704 -0.012127343 -0.009815475 -0.011801652 -0.000968579 0.013269051 -0.007279525 -0.009389613 -0.004558121 -0.011612641 -0.000005194 0.003780260 -0.016040623 0.012525787 -0.006777000 -0.040404564 0.015893665 -0.013529168 0.009627344 0.008191114 0.008955119 0.006408721 0.008180449 -0.000609883 0.005498203 -0.002002852 -0.002739493 0.001464104 0.006175947 -0.002528498 0.005556545 0.005298254 0.001614495 0.003415250 -0.003687874 0.003132133 0.001121414 -0.005057042 0.002540673 -0.004472506 -0.003318137 -0.004949210 -0.004633535 0.004797494 -0.003396371 -0.005573474 -0.000798458 0.003807419 0.003030721 0.002895336 -0.000614508 -0.001121749 -0.004494679 0.002836444 0.001364540 0.006607075 0.003233082 0.003972984 -0.003056172 0.002497630 0.004324062 0.012765396 -0.002719207 -0.014842081 -0.002387552 -0.006899802 0.043266978 0.011733509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.717802092009 -685.717817909057 -0.000015817049 -685.717817797332 0.000000111726 -685.717817960666 -0.000000163334 -685.717817971718 -0.000000011052 -685.717817975166 -0.000000003447 -685.717817975306 -0.000000000141 -685.717817975346 -0.000000000039 -685.717817975341 0.000000000005 -685.717817975 9 6.825358923925e+02 -3.506705889549e+03 1.185857837441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.775772 -18.761395 -18.731639 -14.069368 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57.380731 57.407152 57.374532 57.374817 80.072442 80.075508 105.849488 105.846433 105.843249 6.825358923925D+02 PT4956.900S 2017-04-21T08:12:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.168860 -0.227934 -0.407797 -0.468280 -0.173914 0.385203 -0.522208 -0.532786 -0.434847 -0.439309 0.040897 0.148389 -0.358932 -0.341731 0.242876 0.229783 0.235785 0.261590 0.248216 0.228575 0.208775 0.237441 0.314412 0.260697 0.236105 0.230096 0.219721 0.348039 0.00000 -10.05063 -10.03267 -9.98455 -9.94664 -9.94388 -9.92106 -9.91967 -9.91692 -9.91385 -1.00217 -0.97516 -0.91307 -0.90514 -0.85598 -0.77709 -0.70525 -0.67810 -0.66745 -0.60609 -0.60128 -0.55545 -0.54092 -0.52818 -0.48567 -0.46634 -0.45989 -0.44503 -0.43423 -0.42554 -0.40167 -0.39684 -0.39160 -0.37803 -0.36603 -0.35928 -0.35350 -0.34277 -0.33633 -0.32830 -0.32018 -0.31954 -0.30121 -0.27626 -0.25253 -0.24587 -0.23789 -0.23020 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77577 -18.76140 -18.73164 -14.06937 -14.04915 -10.05063 -10.03267 -9.98455 -9.94664 -9.94388 -9.92106 -9.91967 -9.91692 -9.91385 -1.00217 -0.97516 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13249 0.85921 0.96841 0.86855 1.29109 1.04069 1.05404 0.45039 0.21918 0.38851 1.13253 0.85918 0.97606 0.84733 1.21340 1.09127 1.07556 0.37678 0.27487 0.39247 1.13233 0.85952 0.94366 0.90240 1.11328 1.05130 1.28118 0.32770 0.33530 0.50296 1.15910 0.83116 0.81514 0.74525 0.96434 0.97069 1.19439 0.15512 0.13708 0.47106 1.15924 0.83096 0.82872 0.70553 0.98388 0.97179 1.12448 0.10286 0.08784 0.42352 1.17441 0.81384 0.73557 0.53727 0.90479 0.75267 0.89483 -0.05571 -0.11945 0.04493 1.17431 0.81416 0.72417 0.66196 0.85280 0.93484 0.86739 0.09221 0.25503 0.13211 1.17431 0.81415 0.72656 0.64485 0.83633 0.94227 0.87773 0.06220 0.24336 0.13803 1.17431 0.81428 0.72531 0.61419 0.85963 0.91735 0.87467 0.11328 0.19933 0.12807 1.17432 0.81423 0.72662 0.61894 0.88294 0.90661 0.86272 0.15248 0.19238 0.12182 1.17451 0.81394 0.78730 0.28740 0.89484 0.85945 0.73907 0.06348 0.07303 0.15884 1.17447 0.81438 0.79232 0.11574 0.85999 0.85598 0.78402 0.15466 0.10019 0.16121 1.17431 0.81423 0.73727 0.62529 0.73733 0.96458 0.94264 0.05874 0.13170 0.17079 1.17441 0.81431 0.74270 0.60311 0.94984 0.74221 0.89360 0.19770 0.05945 0.13144 0.51139 0.22543 0.51236 0.25394 0.51247 0.24424 0.50917 0.24792 0.51467 0.25371 0.51504 0.26332 0.51516 0.28205 0.51373 0.24951 0.48748 0.18416 0.50763 0.23753 0.50521 0.25456 0.51507 0.26230 0.51208 0.30203 0.46603 0.16216 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 O O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.272570 -0.239453 -0.449629 -0.443326 -0.218819 0.316862 -0.508994 -0.459790 -0.420430 -0.453056 0.148141 0.187057 -0.356894 -0.308745 0.263189 0.233702 0.243300 0.242904 0.231623 0.221635 0.202782 0.236761 0.328363 0.254840 0.240229 0.222621 0.185883 0.371812 0.00000 -2.06460363e+00 6.52933859e-01 -2.93761564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2477 1.6596 -0.7467 5.5543 -81.0198 -101.8305 -80.6917 3.6959 -0.2025 1.9746 6.8275 -13.9832 7.1556 3.6959 -0.2025 1.9746 -28.3199 -6.1936 3.6718 -54.8118 35.4249 -5.0006 -0.7065 1.7016 -2.9540 8.1537 -2619.0077 -1070.2048 -314.1021 211.0548 -94.5167 56.8657 10.4872 -65.4641 4.8037 -706.0626 -484.6611 -208.5904 13.8046 -22.3916 22.0969 0 -685.717818 4.473E-9 1.158E-5 5.0760958,-10.396137,5.3200412,2.7478393,-0.1505561,1.4680351 C01 [X(C9H14N2O3)] -2.0646036 0.6529339 -0.2937616 @ -0.000005360 0.000001979 0.000002345 -0.000014614 -0.000015774 -0.000012532 -0.000009203 0.000023949 -0.000006588 -0.000004008 0.000005803 0.000007180 -0.000013492 -0.000022057 -0.000015732 -0.000035159 -0.000008792 -0.000004355 0.000008020 0.000002086 0.000010159 0.000006171 -0.000012448 -0.000004305 -0.000006732 -0.000015265 0.000023136 0.000013362 0.000009916 0.000005031 0.000026469 0.000018478 0.000008803 0.000013866 0.000031463 -0.000004279 0.000002316 0.000027306 -0.000005310 0.000004350 -0.000027072 0.000007581 -0.000005011 -0.000005259 -0.000003216 0.000008914 -0.000018081 -0.000005862 -0.000000527 0.000000380 0.000001612 0.000004741 -0.000002207 0.000002903 0.000002200 -0.000007160 0.000010908 -0.000010040 -0.000014801 0.000006884 0.000000497 0.000002987 -0.000000961 0.000001387 0.000001802 0.000006259 -0.000004703 -0.000006064 -0.000013785 0.000004504 0.000010590 -0.000001011 -0.000004148 0.000001100 -0.000005479 -0.000001329 0.000005807 -0.000008256 -0.000000897 0.000001406 -0.000004417 0.000018428 0.000009926 0.000003286 184.10789999999997 AuxInfo=1/0/N:9,10,7,8,13,14,11,12,6,4,5,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,13.1,14.1/rA:28O1O1ONNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4s5;s5;s3s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000012831 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:9,10,7,8,13,14,11,12,6,4,5,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,13.1,14.1/rA:28O1O1ONNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4s5;s5;s3s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29819.inp" -scrdir="/scratch/" chk=000012831-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000012831 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000169 0.000052 0.050333 0.012147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.775428e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.5943070771 168 392 168 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:9,10,7,8,13,14,11,12,6,4,5,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,13.1,14.1/rA:28O1O1ONNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4s5;s5;s3s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.713605 0.000000 2.784318 5.341538 0.000000 3.561878 2.383379 5.390372 0.000000 2.373434 2.399156 3.267100 2.257405 0.000000 2.494059 3.618742 4.878994 1.478916 2.372991 0.000000 3.134919 4.707209 5.542167 2.553166 3.554834 1.569988 0.000000 3.152268 4.660140 5.766756 2.534251 3.504491 1.559728 2.462544 0.000000 4.204987 5.817997 6.852416 3.460554 4.838217 2.513020 1.564927 2.433003 0.000000 4.385183 5.513750 7.079607 3.181325 4.733238 2.437438 2.483475 1.545725 1.554047 0.000000 1.266058 3.539982 3.353923 2.329259 1.388188 1.540551 2.597106 2.579285 3.794783 3.820140 0.000000 3.569207 1.253452 4.673645 1.382520 1.449753 2.398612 3.572128 3.527528 4.715902 4.469205 2.344184 0.000000 3.045124 2.948709 2.511553 3.667796 1.479010 3.821546 4.924076 4.843981 6.257305 6.164306 2.568597 2.554285 0.000000 3.147991 4.195227 1.456424 4.697411 2.542382 4.569634 5.305838 5.707121 6.749363 6.959923 3.157684 3.746742 1.546920 0.000000 2.700598 5.280323 5.009768 3.359227 3.719939 2.194325 1.103607 3.057295 2.215220 3.283694 2.600408 4.112435 4.904372 4.979370 0.000000 3.857013 4.479929 5.916502 2.578841 3.773023 2.201778 1.103668 3.337760 2.237062 3.202344 3.155991 3.522386 5.100393 5.446093 1.782252 0.000000 3.675414 4.442442 6.029159 2.677338 3.585883 2.221092 3.437314 1.103341 3.434574 2.240673 2.995153 3.468841 4.811788 5.903107 4.076333 4.180313 0.000000 2.770926 5.417864 5.464650 3.425137 3.834893 2.173501 2.839129 1.106404 2.776908 2.190565 2.673740 4.228922 5.013236 5.686042 3.053949 3.879070 1.793743 0.000000 4.277607 6.696197 6.960152 4.366820 5.408878 3.184579 2.200327 2.906641 1.104814 2.189758 4.191812 5.528351 6.742059 7.075856 2.340195 3.008440 3.958281 2.826586 0.000000 5.192971 6.271425 7.742867 3.982666 5.608645 3.345948 2.229171 3.387365 1.103741 2.221580 4.697410 5.286467 7.046397 7.528127 2.918080 2.414610 4.285775 3.850650 1.778893 0.000000 5.097800 5.224870 7.654078 3.018552 4.952680 2.812739 2.970602 2.192878 2.205470 1.108334 4.306391 4.358703 6.406574 7.342519 3.960543 3.365979 2.515098 3.102250 3.077993 2.444072 0.000000 5.062227 6.511007 7.811283 4.228442 5.659719 3.426516 3.433358 2.216197 2.227672 1.103689 4.673659 5.474824 7.041977 7.830767 4.074558 4.211791 2.714806 2.498596 2.430249 2.769746 1.779277 0.000000 4.528475 2.712030 6.397240 1.017904 3.231653 2.220762 2.951371 2.944665 3.538293 3.155832 3.323133 2.102462 4.583939 5.645629 3.929481 2.781242 3.006664 3.978142 4.571013 3.817443 2.648741 4.180443 0.000000 3.236308 3.574648 2.612377 4.213982 2.121413 4.248901 5.508032 4.960649 6.695709 6.409793 2.962000 3.189893 1.106516 2.166409 5.483046 5.850093 4.762220 5.007159 7.108350 7.574663 6.705360 7.172841 5.126431 0.000000 4.065453 2.422963 3.430778 3.862957 2.064162 4.392576 5.497474 5.476763 6.843573 6.706589 3.390438 2.534396 1.105087 2.200639 5.615096 5.493032 5.344937 5.814869 7.452275 7.529456 6.780243 7.638237 4.632545 1.794545 0.000000 4.221205 4.680245 2.044295 5.586858 3.438191 5.607072 6.368089 6.738168 7.828228 8.010489 4.220535 4.489424 2.161099 1.103460 6.055944 6.436472 6.852114 6.736780 8.175495 8.581950 8.342615 8.888882 6.490551 2.593789 2.403174 0.000000 3.264392 4.179183 2.141237 4.518776 2.687055 4.406576 4.855895 5.732510 6.380404 6.806401 3.179383 3.699253 2.185367 1.112450 4.487259 4.828082 6.086125 5.785831 6.732574 7.049876 7.161337 7.740847 5.410335 3.076140 2.644823 1.794777 0.000000 1.856905 5.255288 1.002116 4.876835 2.953195 4.149156 4.767512 4.935652 5.990286 6.225508 2.655056 4.389988 2.659953 2.004126 4.198047 5.270917 5.284951 4.548589 6.033306 6.922456 6.877087 6.909873 5.890775 2.752882 3.715475 2.876323 2.452749 0.000000 C9H14N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:9,10,7,8,13,14,11,12,6,4,5,3,1,2/E:(1,2)(3,4)/CRV:7.3,8.3,13.1,14.1/rA:28O1O1ONNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4s5;s5;s3s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1514049 0.4799234 0.3783658 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= 6328 NPrTT= 32214 LenC2= 5920 LenP2D= 20210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.17D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -685.355181699669 -685.064882679860 0.290299019809 -685.588844528073 -0.523961848214 -685.679740924197 -0.090896396124 -685.710731290666 -0.030990366469 -685.717372739985 -0.006641449319 -685.717726583048 -0.000353843062 -685.717767332196 -0.000040749148 -685.717779001237 -0.000011669041 -685.717824234603 -0.000045233366 -685.717823893997 0.000000340606 -685.717824550086 -0.000000656089 -685.717824599324 -0.000000049239 -685.717824642867 -0.000000043543 -685.717824645085 -0.000000002218 -685.717824645165 -0.000000000080 -685.717824645201 -0.000000000036 -685.717824645193 0.000000000007 -685.717824645 18 6.825359130572e+02 -3.506705970361e+03 1.185857925581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191916. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.01D-15 1.15D-09 XBig12= 1.87D+02 6.92D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.01D-15 1.15D-09 XBig12= 8.48D+01 2.10D+00. 84 vectors produced by pass 2 Test12= 7.01D-15 1.15D-09 XBig12= 2.57D-01 5.15D-02. 84 vectors produced by pass 3 Test12= 7.01D-15 1.15D-09 XBig12= 1.89D-04 1.36D-03. 49 vectors produced by pass 4 Test12= 7.01D-15 1.15D-09 XBig12= 2.32D-08 1.22D-05. 6 vectors produced by pass 5 Test12= 7.01D-15 1.15D-09 XBig12= 1.67D-12 1.22D-07. 1 vectors produced by pass 6 Test12= 7.01D-15 1.15D-09 XBig12= 6.98D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 392 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.472 -7.792 118.967 0.623 1.959 85.424 209.379 -21.927 246.345 2.702 12.096 135.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1283.600S 2017-04-21T08:17:47.000+02:00 -18.77576 -18.76139 -18.73164 -14.06937 -14.04914 -10.05062 -10.03267 -9.98455 -9.94664 -9.94388 -9.92106 -9.91968 -9.91692 -9.91385 -1.00217 -0.97516 -0.91306 -0.90514 -0.85598 -0.77709 -0.70525 -0.67809 -0.66745 -0.60609 -0.60128 -0.55545 -0.54092 -0.52818 -0.48566 -0.46634 -0.45989 -0.44503 -0.43423 -0.42554 -0.40167 -0.39684 -0.39159 -0.37803 -0.36603 -0.35927 -0.35350 -0.34277 -0.33633 -0.32830 -0.32018 -0.31954 -0.30121 -0.27626 -0.25253 -0.24587 -0.23788 -0.23020 -0.20152 -0.07372 -0.00723 0.03487 0.05967 0.06638 0.07012 0.08827 0.09049 0.09535 0.10736 0.10971 0.11288 0.12620 0.13128 0.14171 0.15139 0.15200 0.15964 0.16569 0.17860 0.18331 0.19537 0.20137 0.20393 0.20913 0.22020 0.22517 0.23407 0.24683 0.24711 0.25423 0.26623 0.27785 0.28722 0.29360 0.30451 0.31406 0.32484 0.33467 0.34878 0.35762 0.36476 0.36893 0.37746 0.38983 0.39613 0.41192 0.41974 0.43961 0.44661 0.46915 0.47534 0.49454 0.50048 0.51152 0.52629 0.56141 0.57866 0.60620 0.61481 0.64781 0.66069 0.66746 0.71455 0.75397 0.77371 0.79499 0.80553 0.82057 0.82932 0.86465 0.88300 0.89123 0.90452 0.92224 0.93401 0.95563 0.97311 0.98417 0.99231 1.00097 1.04154 1.04876 1.06187 1.09627 1.11012 1.11196 1.14258 1.16810 1.18800 1.19074 1.21432 1.24692 1.28608 1.35896 1.38454 1.43493 1.51399 1.64302 1.68241 1.69275 22.35000 22.41078 22.48267 22.53483 22.59150 22.59475 22.62108 22.65016 22.66083 31.45144 31.51618 41.52026 41.52605 41.53761 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 O O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.272599 -0.239494 -0.449634 -0.443300 -0.218859 0.316722 -0.508941 -0.459820 -0.420491 -0.452958 0.148073 0.187209 -0.356693 -0.308792 0.263193 0.233706 0.243314 0.242912 0.231637 0.221652 0.202775 0.236747 0.328351 0.254779 0.240193 0.222620 0.185885 0.371812 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 O O O N N C C C C C C C C C -0.272599 -0.239494 -0.077822 -0.114950 -0.218859 0.316722 -0.012042 0.026406 0.032799 -0.013435 0.148073 0.187209 0.138279 0.099713 0.00000 2.12833846e+00 4.69024762e-01 1.59444542e-01 1.42472241e+02 -7.79178547e+00 1.18967051e+02 6.23483000e-01 1.95896865e+00 8.54242574e+01 -15.9844 -5.7338 -0.0004 0.0007 0.0008 13.0946 26.6824 52.1556 65.7234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5922 52.0972 65.6737 114.0909 150.4006 173.8334 182.3469 206.1432 224.7114 299.0281 327.5271 334.8372 402.3707 436.7796 477.7954 489.4550 562.0660 578.7387 631.1306 662.0713 668.7556 689.9445 714.7078 735.0156 789.1315 841.8060 852.2654 857.6364 892.2051 909.1969 949.5174 969.7676 1010.7522 1020.7873 1033.9273 1055.4969 1066.2151 1094.0725 1101.6489 1118.1237 1170.8423 1193.5370 1204.8825 1211.5104 1234.9969 1273.6556 1277.4843 1295.9616 1301.6104 1311.3576 1316.4164 1338.0661 1355.7401 1364.1423 1388.0118 1422.2417 1457.9060 1458.2322 1463.3546 1466.5717 1475.9091 1488.5324 1626.9861 1715.7834 2947.4400 2985.4941 3005.8752 3006.4959 3009.3043 3022.8358 3061.5360 3067.3286 3071.1419 3073.3782 3083.2047 3093.0441 3355.4915 3608.3971 2.3978 5.3666 3.3719 4.1168 3.6109 6.3525 2.6779 2.5537 5.5127 3.2497 4.1359 3.5867 3.7027 3.3135 1.6872 1.6138 2.1805 5.7092 3.6466 1.9642 2.2656 4.1790 3.4211 5.9478 1.4659 2.2509 2.3169 3.2517 1.9851 2.0897 2.2451 2.4162 4.0807 1.6476 1.6410 2.7419 2.4438 2.4670 3.6733 2.6903 1.7822 1.8190 1.1494 1.5114 1.5656 1.5927 1.2697 1.2966 1.4284 1.4400 1.5772 2.2105 1.3040 1.5787 2.3695 1.1783 1.1149 1.0985 1.0784 1.1102 1.0825 1.0971 9.6287 9.8957 1.0696 1.0665 1.0597 1.0610 1.0602 1.0630 1.0982 1.0975 1.1021 1.0995 1.1040 1.1051 1.0667 1.0800 0.0008 0.0086 0.0086 0.0316 0.0481 0.1131 0.0525 0.0639 0.1640 0.1712 0.2614 0.2369 0.3532 0.3724 0.2269 0.2278 0.4059 1.1267 0.8558 0.5073 0.5970 1.1721 1.0296 1.8932 0.5378 0.9398 0.9915 1.4092 0.9310 1.0178 1.1926 1.3388 2.4563 1.0115 1.0336 1.7998 1.6369 1.7398 2.6266 1.9817 1.4394 1.5267 0.9831 1.3070 1.4069 1.5223 1.2209 1.2831 1.4258 1.4590 1.6104 2.3318 1.4122 1.7309 2.6896 1.4043 1.3962 1.3763 1.3606 1.4068 1.3894 1.4323 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