Gaussian 09 GINC-KIMIK2035 CBGUSER 000033146 EM64L-G09RevD.01 2-May-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 257.6335999999999 0 1 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,5,8,6,9,11,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.2/rA:35ClNN2NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3;s7;s1s6;s6;s2s3s4;s8;s8;s9;s10;s14s15;s12;s13;s17s18;s5;s5;s2;s7;s7;s10;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12601.inp" -scrdir="/scratch/" chk=000033146.chk nprocshared=4 mem=7GB #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 000033146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 9 5 11 22 7 11 11 34 35 6 20 21 9 10 8 23 24 12 13 14 15 25 17 26 18 27 16 28 16 29 30 19 31 19 32 33 1.7259 1.4435 1.3851 1.0167 1.4571 1.3006 1.3795 1.0143 1.0137 1.5035 1.0979 1.0955 1.3902 1.3906 1.5031 1.0983 1.0984 1.3891 1.3891 1.3949 1.395 1.0866 1.395 1.0864 1.3949 1.0865 1.3949 1.087 1.3948 1.086 1.086 1.3949 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 7 11 11 34 2 2 2 6 6 20 5 5 9 3 3 3 8 8 23 7 7 12 1 1 6 6 6 15 2 2 3 8 8 17 8 8 18 9 9 16 10 10 16 14 14 15 12 12 19 13 13 19 17 17 18 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 22 22 11 34 35 35 6 20 21 20 21 21 9 10 10 8 23 24 23 24 24 12 13 13 6 14 14 15 25 25 3 4 4 17 26 26 18 27 27 16 28 28 16 29 29 15 30 30 19 31 31 19 32 32 18 33 33 124.7208 117.3383 117.9404 117.2922 121.0851 122.3099 116.6048 110.5277 109.2209 110.9093 109.2783 111.6633 105.0698 121.3363 118.0281 120.6356 111.853 110.3797 110.6409 108.7423 108.4538 106.601 119.5914 119.5896 120.819 121.621 118.693 119.6859 119.6783 121.134 119.1874 122.176 111.0131 126.8109 119.5933 121.0186 119.388 119.5956 121.0223 119.382 120.0015 120.9125 119.0859 119.9968 120.006 119.9972 120.0018 120.0137 119.9845 119.9921 120.0098 119.9982 119.9951 120.0061 119.9987 120.0049 119.9961 119.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 22 22 22 5 5 22 22 11 11 11 7 7 34 34 35 35 2 2 20 20 21 21 5 5 10 10 5 5 9 9 3 3 23 23 24 24 7 7 13 13 7 7 12 12 1 1 6 6 6 6 25 25 8 8 26 26 8 8 27 27 9 9 28 28 10 10 29 29 12 12 31 31 13 13 32 32 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 5 5 5 5 11 11 11 11 7 7 7 11 11 11 11 11 11 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 6 20 21 6 20 21 3 4 3 4 8 23 24 2 4 2 3 2 3 9 10 9 10 9 10 1 14 1 14 15 25 15 25 12 13 12 13 12 13 17 26 17 26 18 27 18 27 16 28 16 28 16 29 16 29 19 31 19 31 19 32 19 32 15 30 15 30 14 30 14 30 18 33 18 33 17 33 17 33 -178.5096 61.2321 -54.1057 1.7444 -118.5139 126.1483 -0.0246 179.9872 179.72 -0.2682 -177.6878 61.0946 -56.6562 -179.9721 0.014 -0.0636 179.9489 179.7378 -0.2497 89.9925 -89.9948 -149.7835 30.2292 -33.9789 146.0338 0.0254 -179.9825 -179.9876 0.0045 179.9825 0.1426 -0.0049 -179.8448 -90.0206 90.0013 32.1395 -147.8386 147.6885 -32.2896 -179.9822 0.1549 -0.0043 -179.8673 179.9829 -0.159 0.0051 179.8632 179.9901 -0.0055 -0.0022 -179.9978 0.0031 -179.9583 179.8461 -0.1153 0.0045 -179.962 179.8698 -0.0967 -0.0061 179.9526 -179.8665 0.0922 0.0004 179.9908 179.9961 -0.0135 -0.0009 -179.9913 179.9605 -0.0299 -0.0056 -179.9775 179.9609 -0.011 0.0064 179.9783 -179.9524 0.0195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57062 LenC2= 9469 LenP2D= 29814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.52D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00152 0.00339 0.00362 0.01108 0.01354 0.01628 0.01687 0.01717 0.02076 0.02118 0.02152 0.02154 0.02157 0.02159 0.02160 0.02162 0.02169 0.02176 0.02179 0.02199 0.02215 0.02229 0.02248 0.02490 0.02694 0.02947 0.04133 0.05701 0.06408 0.06645 0.07660 0.09669 0.11717 0.13391 0.14132 0.14831 0.14983 0.15649 0.15718 0.15907 0.15989 0.15998 0.16000 0.16003 0.16023 0.16031 0.16103 0.16792 0.21007 0.21876 0.22006 0.22025 0.22177 0.22624 0.23079 0.23753 0.24159 0.24888 0.26074 0.26400 0.27464 0.28149 0.29140 0.32998 0.33844 0.33972 0.34055 0.34239 0.34693 0.35163 0.35197 0.35264 0.35271 0.35275 0.35278 0.35291 0.35487 0.35966 0.37799 0.39945 0.42218 0.42510 0.43043 0.43703 0.43915 0.45023 0.45434 0.45616 0.46347 0.46533 0.46607 0.46754 0.47073 0.47203 0.49095 0.49348 0.50622 0.69532 RFO step: Lambda=-7.22162314D-09. 1 2 0.00051157 0.00000027 0.00000009 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.45449 2.77645 2.64467 1.92849 2.77940 2.48100 2.65993 1.92353 1.91946 2.87284 2.09790 2.08686 2.67718 2.68326 2.89137 2.11080 2.11290 2.68048 2.67205 2.66102 2.66952 2.07269 2.66858 2.07630 2.67309 2.06673 2.67226 2.06718 2.66999 2.06928 2.06958 2.67479 2.07179 2.67147 2.07217 2.07146 2.10766 2.05400 2.06009 2.07732 2.10102 2.08234 2.05874 1.94013 1.94578 1.85751 1.90938 1.95055 1.85879 2.14889 2.09667 2.03761 1.95431 1.93874 1.95605 1.87370 1.88672 1.84919 2.08781 2.11941 2.07597 2.09088 2.05046 2.14172 2.12602 2.06409 2.09307 2.10057 1.97147 2.21114 2.10743 2.08927 2.08648 2.10212 2.05422 2.12685 2.07901 2.09455 2.10960 2.08995 2.09495 2.09829 2.09205 2.08650 2.10463 2.09518 2.09282 2.09519 2.10111 2.08960 2.09247 2.08456 2.09791 2.10072 -2.71442 1.43329 -0.58675 0.80369 -1.33177 2.93137 -0.12390 3.01436 2.63989 -0.50504 -2.94757 1.24091 -0.82388 3.00886 -0.12890 -0.46957 2.66843 2.98212 -0.16306 1.26062 -1.88391 -2.86617 0.27249 -0.81199 2.32666 0.01952 -3.13951 -3.11923 0.00492 3.13810 -0.00778 -0.00624 3.13106 3.13598 -0.00770 -1.01489 2.12461 0.97296 -2.17073 3.14145 -0.00183 0.00191 -3.14138 3.14127 -0.00312 -0.00241 3.13639 3.12481 -0.00905 0.00028 -3.13359 0.00240 3.14033 -3.13484 0.00309 -0.00041 3.14003 -3.14031 0.00013 0.00143 -3.14044 -3.13725 0.00406 -0.00437 -3.14017 3.12942 -0.00638 0.00308 3.13882 -3.13485 0.00089 -0.00061 3.14058 -3.14104 0.00015 0.00010 -3.14109 -3.14121 0.00078 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 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 0.00000 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 -0.00003 0.00000 0.00003 0.00001 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00001 -0.00004 0.00005 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00000 -0.00004 -0.00005 -0.00004 -0.00005 -0.00009 0.00007 0.00005 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00004 0.00003 0.00001 0.00002 -0.00013 0.00003 0.00007 0.00001 0.00001 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00005 0.00002 0.00004 -0.00006 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00020 0.00019 0.00018 0.00059 0.00058 0.00057 -0.00013 -0.00015 -0.00052 -0.00055 0.00061 0.00060 0.00065 -0.00012 -0.00009 0.00000 -0.00003 -0.00008 -0.00010 -0.00031 -0.00032 -0.00030 -0.00031 -0.00030 -0.00030 0.00005 0.00001 0.00006 0.00002 0.00000 0.00001 0.00000 0.00001 0.00027 0.00028 0.00017 0.00018 0.00022 0.00023 0.00003 0.00005 0.00002 0.00004 -0.00001 -0.00003 0.00000 -0.00003 -0.00006 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00005 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00005 -0.00002 0.00003 -0.00002 0.00003 -0.00003 0.00002 0.00002 0.00001 0.00003 0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00002 0.00004 0.00003 0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00006 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00021 0.00022 0.00023 0.00037 0.00038 0.00039 0.00004 -0.00002 -0.00013 -0.00019 -0.00019 -0.00020 -0.00022 0.00001 0.00007 0.00035 0.00029 -0.00005 -0.00011 -0.00010 -0.00012 -0.00009 -0.00011 -0.00009 -0.00011 -0.00001 0.00002 0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00007 -0.00008 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00007 0.00000 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00005 0.00002 0.00003 0.00000 -0.00010 -0.00002 -0.00003 0.00005 0.00007 -0.00001 0.00007 -0.00001 -0.00006 0.00002 0.00005 0.00001 0.00010 0.00002 -0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00004 0.00005 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00000 -0.00004 -0.00010 -0.00004 -0.00008 -0.00005 0.00009 0.00008 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00007 -0.00001 0.00005 0.00001 0.00002 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00001 0.00002 0.00004 -0.00006 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00041 0.00041 0.00041 0.00096 0.00096 0.00096 -0.00009 -0.00017 -0.00066 -0.00073 0.00042 0.00040 0.00043 -0.00011 -0.00002 0.00035 0.00027 -0.00013 -0.00021 -0.00041 -0.00044 -0.00039 -0.00042 -0.00039 -0.00042 0.00004 0.00004 0.00007 0.00006 0.00001 0.00002 -0.00002 0.00000 0.00020 0.00020 0.00015 0.00015 0.00020 0.00020 0.00002 0.00003 0.00002 0.00003 -0.00003 -0.00006 -0.00003 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00001 -0.00005 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00004 0.00002 0.00001 -0.00007 -0.00003 -0.00003 0.00000 0.00005 0.00002 0.00005 0.00002 3.45443 2.77647 2.64472 1.92850 2.77950 2.48102 2.65988 1.92353 1.91945 2.87285 2.09790 2.08685 2.67718 2.68325 2.89134 2.11079 2.11290 2.68044 2.67210 2.66102 2.66951 2.07269 2.66862 2.07630 2.67304 2.06673 2.67226 2.06718 2.66999 2.06928 2.06958 2.67475 2.07179 2.67151 2.07217 2.07146 2.10763 2.05390 2.06004 2.07724 2.10097 2.08244 2.05882 1.94015 1.94580 1.85749 1.90936 1.95055 1.85879 2.14886 2.09669 2.03763 1.95432 1.93867 1.95603 1.87375 1.88673 1.84921 2.08785 2.11940 2.07594 2.09089 2.05047 2.14170 2.12601 2.06408 2.09309 2.10060 1.97143 2.21114 2.10745 2.08931 2.08642 2.10213 2.05419 2.12686 2.07901 2.09454 2.10961 2.08994 2.09496 2.09828 2.09205 2.08650 2.10462 2.09518 2.09277 2.09523 2.10112 2.08961 2.09245 2.08455 2.09794 2.10070 -2.71401 1.43371 -0.58633 0.80466 -1.33081 2.93234 -0.12399 3.01419 2.63924 -0.50577 -2.94715 1.24131 -0.82345 3.00876 -0.12892 -0.46922 2.66870 2.98199 -0.16327 1.26021 -1.88435 -2.86656 0.27207 -0.81238 2.32625 0.01956 -3.13948 -3.11916 0.00498 3.13811 -0.00775 -0.00626 3.13106 3.13618 -0.00751 -1.01474 2.12476 0.97316 -2.17053 3.14147 -0.00180 0.00192 -3.14135 3.14124 -0.00318 -0.00244 3.13633 3.12476 -0.00910 0.00023 -3.13363 0.00236 3.14032 -3.13489 0.00307 -0.00037 3.14003 -3.14029 0.00011 0.00142 -3.14044 -3.13723 0.00409 -0.00438 -3.14017 3.12941 -0.00638 0.00313 3.13886 -3.13482 0.00091 -0.00068 3.14055 -3.14107 0.00015 0.00016 -3.14107 -3.14116 0.00080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002267 0.000512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.597820e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 9 5 11 22 7 11 11 34 35 6 20 21 9 10 8 23 24 12 13 14 15 25 17 26 18 27 16 28 16 29 30 19 31 19 32 33 1.828 1.4692 1.3995 1.0205 1.4708 1.3129 1.4076 1.0179 1.0157 1.5202 1.1102 1.1043 1.4167 1.4199 1.53 1.117 1.1181 1.4184 1.414 1.4082 1.4126 1.0968 1.4122 1.0987 1.4145 1.0937 1.4141 1.0939 1.4129 1.095 1.0952 1.4154 1.0963 1.4137 1.0965 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 11 7 11 11 34 2 2 2 6 6 20 5 5 9 3 3 3 8 8 23 7 7 12 1 1 6 6 6 15 2 2 3 8 8 17 8 8 18 9 9 16 10 10 16 14 14 15 12 12 19 13 13 19 17 17 18 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 22 22 11 34 35 35 6 20 21 20 21 21 9 10 10 8 23 24 23 24 24 12 13 13 6 14 14 15 25 25 3 4 4 17 26 26 18 27 27 16 28 28 16 29 29 15 30 30 19 31 31 19 32 32 18 33 33 120.7603 117.6855 118.0343 119.0216 120.3797 119.3096 117.9571 111.1615 111.4851 106.4277 109.3996 111.758 106.5009 123.1226 120.1305 116.7467 111.9735 111.0815 112.0732 107.355 108.1011 105.9508 119.6225 121.4332 118.9442 119.7987 117.4827 122.7114 121.8118 118.2634 119.9243 120.3539 112.957 126.6888 120.747 119.7062 119.5466 120.4424 117.698 121.8594 119.1185 120.0089 120.8711 119.745 120.0316 120.223 119.8654 119.5474 120.5864 120.045 119.9095 120.0454 120.385 119.7253 119.8897 119.4364 120.2014 120.3622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 22 22 22 5 5 22 22 11 11 11 7 7 34 34 35 35 2 2 20 20 21 21 5 5 10 10 5 5 9 9 3 3 23 23 24 24 7 7 13 13 7 7 12 12 1 1 6 6 6 6 25 25 8 8 26 26 8 8 27 27 9 9 28 28 10 10 29 29 12 12 31 31 13 13 32 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 5 5 5 5 11 11 11 11 7 7 7 11 11 11 11 11 11 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 6 20 21 6 20 21 3 4 3 4 8 23 24 2 4 2 3 2 3 9 10 9 10 9 10 1 14 1 14 15 25 15 25 12 13 12 13 12 13 17 26 17 26 18 27 18 27 16 28 16 28 16 29 16 29 19 31 19 31 19 32 19 32 15 30 15 30 14 30 14 30 18 33 18 33 17 33 17 -155.5251 82.1217 -33.6181 46.0483 -76.3049 167.9553 -7.099 172.7099 151.2546 -28.9365 -168.8831 71.0987 -47.2048 172.3951 -7.3855 -26.9044 152.89 170.8629 -9.3428 72.2281 -107.9401 -164.2195 15.6124 -46.5238 133.308 1.1184 -179.8809 -178.7187 0.282 179.8 -0.4455 -0.3578 179.3967 179.6787 -0.4414 -58.1488 121.7311 55.7463 -124.3738 179.9921 -0.105 0.1092 -179.9879 179.9813 -0.1788 -0.138 179.7019 179.0385 -0.5187 0.016 -179.5412 0.1374 179.9276 -179.6131 0.1771 -0.0232 179.9103 -179.9263 0.0073 0.0818 -179.9342 -179.7514 0.2326 -0.2506 -179.9187 179.3027 -0.3654 0.1763 179.8409 -179.6134 0.0512 -0.0349 179.9422 -179.9683 0.0087 0.0059 -179.9712 -179.9781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.6335999999999 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,5,8,6,9,11,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.2/rA:35ClNN2NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3;s7;s1s6;s6;s2s3s4;s8;s8;s9;s10;s14s15;s12;s13;s17s18;s5;s5;s2;s7;s7;s10;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.612024 0.000000 5.063190 2.351359 0.000000 5.349159 2.278545 2.396793 0.000000 3.082618 1.443520 2.901192 3.663650 0.000000 2.725357 2.422058 4.366466 4.662043 1.503500 0.000000 6.325698 3.662189 1.457069 2.801761 4.356755 5.811211 0.000000 7.066676 4.802512 2.452090 4.291229 5.153922 6.656309 1.503086 0.000000 1.725932 3.271795 5.202241 5.357220 2.523345 1.390218 6.609845 7.445373 0.000000 4.016363 3.228987 5.172853 5.321231 2.481787 1.390615 6.582701 7.441359 2.415947 0.000000 4.577436 1.385116 1.300631 1.379465 2.505988 3.754918 2.356399 3.651301 4.561630 4.526204 0.000000 8.009081 5.527657 3.278677 5.141147 5.744656 7.226942 2.500199 1.389108 8.175298 7.815494 4.467311 0.000000 7.121339 5.505168 3.278478 5.095302 5.741902 7.206019 2.500168 1.389099 7.789512 8.159829 4.441851 2.415865 0.000000 2.690044 4.491597 6.550284 6.509288 3.798222 2.408155 7.960782 8.824158 1.394896 2.789701 5.833016 9.515819 9.183396 0.000000 4.515440 4.460611 6.527072 6.479791 3.770849 2.408492 7.938361 8.820875 2.789787 1.394996 5.805453 9.208649 9.499632 2.415945 0.000000 3.992673 4.976985 7.118666 7.001027 4.283956 2.780863 8.546179 9.436744 2.416027 2.415994 6.361689 9.976567 9.955764 1.394870 1.394798 0.000000 8.905972 6.743324 4.507511 6.495678 6.782142 8.244282 3.782155 2.406171 9.148550 8.844153 5.756295 1.395019 2.789771 10.486309 10.221932 10.970768 0.000000 8.116768 6.724801 4.507272 6.459348 6.779719 8.225856 3.782044 2.406094 8.805390 9.149794 5.736456 2.789759 1.394906 10.185496 10.484764 10.951764 2.416057 0.000000 8.954509 7.266713 5.009948 7.059610 7.244188 8.699719 4.281371 2.778285 9.436335 9.462370 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74381 1.22404 0.97453 1.00939 1.08993 0.91945 1.79981 1.80059 1.78849 0.22701 0.22750 0.22800 0.89196 0.89593 0.74745 0.86196 0.91545 0.64609 1.15904 0.83128 0.81623 0.69269 0.95267 0.98798 1.20473 0.13199 0.16735 0.46625 1.15961 0.83052 0.86831 0.71032 0.88040 1.08387 1.00318 -0.08450 0.31999 0.31536 1.15901 0.83142 0.81440 0.72823 0.98305 0.99234 1.19648 0.22578 0.23482 0.52930 1.17420 0.81421 0.72919 0.67593 0.88910 0.83496 0.96006 0.07303 0.09204 0.20673 1.17431 0.81386 0.75252 0.35026 0.91571 0.80799 0.89913 -0.15643 0.14167 -0.19807 1.17423 0.81415 0.72939 0.71926 0.84000 0.90138 0.94264 0.05314 0.21061 0.24249 1.17436 0.81386 0.76264 0.34304 0.84411 0.84480 0.91737 0.00979 -0.04608 -0.20835 1.17434 0.81382 0.74446 0.68766 0.93300 0.84443 0.83132 0.09811 0.22035 0.03968 1.17436 0.81400 0.75524 0.52424 0.93332 0.78740 0.91223 0.08136 0.24294 0.16478 1.17438 0.81455 0.78439 0.13605 0.89327 0.83999 0.82535 -0.03204 0.11943 0.16191 1.17435 0.81401 0.75439 0.52397 0.85154 0.86247 0.92223 0.15616 0.21747 0.14675 1.17435 0.81401 0.75431 0.52560 0.85198 0.85258 0.93155 0.16391 0.13968 0.21553 1.17435 0.81403 0.75399 0.49550 0.91002 0.79877 0.92412 0.00134 0.22087 0.12987 1.17437 0.81412 0.75559 0.50406 0.92638 0.78468 0.91672 0.01410 0.21500 0.13463 1.17438 0.81413 0.75664 0.51626 0.94765 0.78240 0.89467 0.14646 0.19873 -0.00493 1.17438 0.81411 0.75599 0.49978 0.84858 0.84832 0.92802 0.13407 0.09028 0.14438 1.17438 0.81411 0.75610 0.49974 0.84742 0.85637 0.92114 0.12321 0.17528 0.06958 1.17438 0.81414 0.75527 0.51089 0.85793 0.85922 0.90958 0.19437 0.17503 -0.00451 0.51735 0.24879 0.51279 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AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,5,8,6,9,11,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.2/rA:35ClNN2NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3;s7;s1s6;s6;s2s3s4;s8;s8;s9;s10;s14s15;s12;s13;s17s18;s5;s5;s2;s7;s7;s10;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.390487 0.000000 4.472998 2.353565 0.000000 4.679300 2.340200 2.431702 0.000000 3.171478 1.469232 2.821259 3.716154 0.000000 2.814741 2.466255 4.266627 4.740353 1.520240 0.000000 5.467650 3.696542 1.470796 2.875919 4.277622 5.691789 0.000000 6.140756 4.819182 2.487645 4.382667 5.014616 6.425660 1.530047 0.000000 1.828037 3.204990 4.920985 5.156300 2.583003 1.416701 6.214097 6.939892 0.000000 4.114916 3.472518 5.346212 5.766331 2.548417 1.419920 6.811700 7.525997 2.415335 0.000000 4.020842 1.399497 1.312887 1.407576 2.494093 3.746122 2.400107 3.702934 4.345140 4.816960 0.000000 7.310180 6.134997 3.805414 5.347112 6.418644 7.815839 2.549220 1.418449 8.259224 8.938965 4.921144 0.000000 5.979247 4.915607 2.822202 5.133058 4.686054 6.028484 2.568448 1.413988 6.601710 7.039449 4.120228 2.439811 0.000000 2.774970 4.493113 6.324818 6.395763 3.884878 2.479129 7.614871 8.332882 1.408151 2.817942 5.692925 9.642277 7.951287 0.000000 4.630285 4.688690 6.665939 6.903019 3.859786 2.475163 8.117395 8.834982 2.802910 1.412647 6.065167 10.240065 8.324755 2.446588 0.000000 4.099449 5.103885 7.081951 7.174531 4.382191 2.862200 8.467217 9.190751 2.433215 2.443843 6.433596 10.555018 8.726786 1.414099 1.412896 0.000000 8.188800 7.267652 4.947078 6.701893 7.344524 8.705183 3.855035 2.460547 9.138435 9.793177 6.151608 1.412150 2.824819 10.492149 11.076775 11.393234 0.000000 7.024414 6.271319 4.236034 6.532607 5.888613 7.141711 3.866866 2.455018 7.671166 8.094387 5.531057 2.817249 1.414538 8.960912 9.332570 9.721785 2.443101 0.000000 8.066330 7.330664 5.124795 7.214863 7.122735 8.413831 4.375913 2.846018 8.881621 9.421572 6.411367 2.449317 2.454048 10.188455 10.670876 11.018807 1.415437 1.413682 0.000000 4.245319 2.141470 3.083466 4.241990 1.110159 2.159802 4.522978 5.134279 3.462311 2.626156 2.981485 6.546299 4.675297 4.628983 4.032409 4.851991 7.398953 5.806885 7.086897 0.000000 2.908163 2.072647 2.484920 3.908035 1.104318 2.185244 3.817576 4.313977 2.845214 3.357089 2.585192 5.703374 3.859844 4.205519 4.571017 4.910062 6.531311 4.999866 6.239771 1.774372 0.000000 3.887140 1.020511 3.217007 2.518667 2.143211 2.694284 4.469668 5.701712 3.434242 3.410418 2.083877 6.977224 5.872875 4.531273 4.510733 4.979607 8.161683 7.239598 8.280433 2.638969 2.983119 0.000000 6.376843 4.151759 2.143075 2.971364 4.892679 6.343316 1.116990 2.146695 6.987792 7.347176 2.815432 2.800983 3.272394 8.380045 8.687285 9.143470 4.137346 4.469905 4.822313 4.988004 4.621633 4.753579 0.000000 5.283995 3.992659 2.156237 2.759900 4.736157 6.008702 1.118099 2.157366 6.300173 7.239486 2.676860 2.797074 3.297011 7.660815 8.461025 8.644473 4.139381 4.492058 4.835378 5.195750 4.247758 4.716580 1.784443 0.000000 4.980007 3.631392 5.329241 5.879913 2.724837 2.166593 6.793034 7.475966 3.408564 1.096821 4.889290 8.890311 6.960614 3.914739 2.178179 3.438108 9.725365 7.997470 9.332442 2.348352 3.610107 3.532164 7.205738 7.363883 0.000000 7.707483 6.430728 4.180776 5.240726 6.936611 8.331034 2.745043 2.182622 8.732359 9.482360 5.108208 1.098730 3.436775 10.115072 10.779508 11.063830 2.175232 3.915966 3.441928 7.126760 6.310771 7.184310 2.729203 2.708742 9.450832 0.000000 5.272217 4.140848 2.388127 4.809946 3.707315 5.024650 2.741081 2.152455 5.682924 5.982340 3.600242 3.418805 1.093665 7.018301 7.267405 7.718130 3.918120 2.197767 3.455829 3.648962 2.892034 5.106812 3.506921 3.539613 5.896759 4.323453 0.000000 2.879001 5.246353 6.965493 6.929182 4.754974 3.461136 8.155409 8.853129 2.172630 3.911692 6.333426 10.097704 8.515211 1.093906 3.443890 2.187180 10.929633 9.484991 10.654406 5.590179 4.930983 5.311016 8.975375 8.071244 5.008445 10.537544 7.649074 0.000000 5.725242 5.548767 7.518510 7.752888 4.725939 3.461501 8.985011 9.690052 3.897892 2.177837 6.927991 11.105042 9.138087 3.440815 1.095013 2.180112 11.921867 10.112838 11.474202 4.704880 5.487296 5.284661 9.489387 9.393960 2.507836 11.659936 8.062128 4.353814 0.000000 4.948823 6.166128 8.166916 8.178621 5.477366 3.957351 9.541376 10.261256 3.425149 3.440981 7.495457 11.616901 9.782500 2.174059 2.184125 1.095175 12.440296 10.745285 12.044587 5.925817 5.985542 5.987282 10.223248 9.684884 4.349418 12.123285 8.775975 2.515516 2.521358 0.000000 9.136127 8.257971 5.928492 7.506983 8.403982 9.765092 4.725735 3.451101 10.162383 10.870603 7.084657 2.177177 3.921146 11.512518 12.152784 12.445715 1.096342 3.438637 2.181596 8.472726 7.596836 9.128181 4.884894 4.880611 10.805764 2.500647 5.014370 11.913850 13.006137 13.488943 0.000000 7.209532 6.649516 4.852242 7.238314 6.030488 7.162215 4.744260 3.445069 7.708235 8.007956 6.108508 3.913786 2.177509 8.920170 9.185841 9.598543 3.438058 1.096547 2.178511 5.864763 5.129146 7.621174 5.382174 5.408555 7.893000 5.012508 2.535640 9.460406 9.912811 10.585882 4.346953 0.000000 8.939293 8.355145 6.189937 8.308151 8.056289 9.298835 5.472069 3.942187 9.748066 10.268975 7.481685 3.443492 3.448428 11.015801 11.487822 11.830047 2.183127 2.183268 1.096170 7.983264 7.146849 9.315060 5.895815 5.908780 10.169958 4.347289 4.367705 11.460981 12.268287 12.833452 2.515780 2.514207 0.000000 4.477461 2.550600 3.294217 1.017890 3.985199 4.716535 3.814315 5.297000 4.945242 5.719740 2.113419 6.244000 6.006866 6.053862 6.708472 6.852573 7.595618 7.402275 8.105829 4.647092 4.292896 2.447670 3.964642 3.537659 5.958141 6.099016 5.626071 6.507186 7.568160 7.792831 8.384779 8.073052 9.193630 0.000000 5.483584 3.271796 2.698988 1.015736 4.569140 5.693060 2.600875 4.117002 6.106203 6.728170 2.100659 4.861618 5.101934 7.366805 7.896862 8.176589 6.261985 6.450974 6.950032 5.009164 4.634987 3.496221 2.442779 2.360367 6.787061 4.580524 4.988204 7.865597 8.739148 9.184286 6.968433 7.270297 8.043671 1.742765 0.000000 0.6664817 0.1357799 0.1296763 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57062 LenC2= 9545 LenP2D= 30044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1204.03086426063 -1204.08557696944 -0.054712708808 -1204.30612156821 -0.220544598772 -1202.02572507434 2.280396493878 -1204.08302744424 -2.057302369901 -1204.37745541946 -0.294427975220 -1204.39404313284 -0.016587713381 -1204.39442529827 -0.000382165428 -1204.39445193846 -0.000026640198 -1204.39445412051 -0.000002182041 -1204.39443870018 0.000015420323 -1204.39443875217 -0.000000051985 -1204.39443891542 -0.000000163249 -1204.39443908143 -0.000000166010 -1204.39443910175 -0.000000020323 -1204.39443910275 -0.000000001001 -1204.39443910281 -0.000000000063 -1204.39443910282 -0.000000000005 -1204.39443910 18 1.200502591489e+03 -5.604602357459e+03 1.809940125245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23023256e+00 1.41481750e+00 -4.53758714e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019814668 -0.012571060 0.036730946 0.008712449 0.007386778 0.004843484 0.002231126 -0.017173092 -0.007035090 -0.004685579 0.026635186 0.010084942 -0.009303537 -0.008633508 -0.008674631 -0.031178344 0.001961761 -0.000135105 0.001269603 0.001992375 0.000731161 0.017705129 0.016139953 0.004706321 0.023820384 0.006186850 -0.019747340 0.010404004 0.003499381 -0.009588475 0.008978787 -0.006131052 -0.001847697 -0.004433659 0.000753596 -0.011845137 -0.003422470 -0.006835538 0.010044770 0.011428607 -0.004890499 0.009238668 0.006488938 0.004954503 -0.012611648 0.009182212 -0.000340899 -0.001032803 -0.004441864 -0.000602277 -0.011598669 -0.003642565 -0.007921309 0.008959947 -0.009561090 -0.008969073 -0.002781801 -0.002737246 -0.001641043 -0.006961392 -0.003327644 -0.003720887 0.005794761 0.002048769 -0.000333774 0.000010779 -0.003463518 0.009893282 -0.006120136 -0.002676164 0.004001469 0.011465145 -0.006192533 0.001088955 -0.002550580 0.003840352 0.004866406 -0.003199826 0.004211039 0.001878457 0.005183547 0.000893980 -0.002420865 0.005344421 0.003272046 0.001647890 -0.005391243 0.006201561 -0.000987186 0.000552088 -0.002997495 -0.000517029 -0.006336825 -0.002517711 -0.004437632 0.004826655 -0.005197412 -0.004598472 -0.001407648 0.001028465 0.002433241 0.001343649 -0.002123955 -0.002594886 -0.000995239 0.036730946 0.009047762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1204.41679052583 -1204.41680516586 -0.000014640028 -1204.41680513769 0.000000028164 -1204.41680523714 -0.000000099442 -1204.41680525703 -0.000000019892 -1204.41680525892 -0.000000001890 -1204.41680525901 -0.000000000092 -1204.41680525907 -0.000000000061 -1204.41680526 8 1.199277381250e+03 -5.609223838428e+03 1.813092162214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700984 -14.010629 -14.008319 -13.954147 -9.990236 -9.969895 -9.932832 -9.932693 -9.923899 -9.922538 -9.921187 -9.919233 -9.918284 -9.896706 -9.890980 -9.888771 -9.888603 -9.888064 -9.879282 -9.179974 -7.005679 -6.992203 -6.991537 -0.892958 -0.821093 -0.802363 -0.787979 -0.760890 -0.755199 -0.707711 -0.677685 -0.672536 -0.654814 -0.629415 -0.603260 -0.559341 -0.544368 -0.533658 -0.524580 -0.503634 -0.492755 -0.479884 -0.460152 -0.440763 -0.436169 -0.416302 -0.412333 -0.405994 -0.390211 -0.387746 -0.386987 -0.378903 -0.366509 -0.358604 -0.352508 -0.348303 -0.345653 -0.324411 -0.319805 -0.313385 -0.296611 -0.290687 -0.285051 -0.280624 -0.265662 -0.240956 -0.224146 -0.210609 -0.207758 -0.201557 -0.190406 -0.174593 -0.053635 -0.051437 -0.022691 -0.015821 -0.014214 0.018150 0.048086 0.076252 0.080877 0.104562 0.105982 0.111507 0.113392 0.115587 0.124002 0.128509 0.131185 0.135219 0.145984 0.150842 0.155455 0.159816 0.165473 0.172955 0.192171 0.196763 0.202407 0.213034 0.219869 0.223321 0.236735 0.238916 0.246799 0.251602 0.261432 0.265607 0.271438 0.280543 0.287780 0.291256 0.298871 0.301098 0.319736 0.323158 0.328739 0.333317 0.338680 0.341931 0.345153 0.351929 0.355886 0.363430 0.369866 0.374996 0.380852 0.384513 0.388008 0.394144 0.397725 0.406357 0.410473 0.412513 0.418967 0.422632 0.425291 0.429724 0.435035 0.448763 0.453698 0.464172 0.470930 0.479993 0.484872 0.500268 0.503073 0.512330 0.526823 0.533321 0.541678 0.572281 0.596088 0.599195 0.609906 0.617327 0.629167 0.635168 0.647299 0.660790 0.669109 0.677646 0.685431 0.709232 0.727408 0.738175 0.744228 0.763463 0.783567 0.805665 0.833153 0.836583 0.863550 0.865941 0.906048 0.910987 0.913715 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6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97473 1.00998 1.08954 0.92666 1.79420 1.80237 1.79089 0.22791 0.22775 0.22822 0.81489 0.91389 0.77258 0.79846 0.97404 0.73567 1.15911 0.83122 0.81879 0.71208 0.96576 0.94919 1.20371 0.15664 0.12663 0.46852 1.15962 0.83051 0.86729 0.72961 0.88698 1.06474 1.00641 -0.05492 0.31544 0.31901 1.15907 0.83139 0.81591 0.73883 0.99854 1.01067 1.14040 0.24886 0.27821 0.46525 1.17426 0.81420 0.72791 0.69361 0.90511 0.80274 0.94811 0.09538 0.09042 0.23461 1.17439 0.81392 0.75462 0.37885 0.90583 0.78768 0.89187 -0.10334 0.18446 -0.33570 1.17428 0.81421 0.72722 0.69912 0.82632 0.90316 0.92337 0.06659 0.19518 0.20618 1.17443 0.81394 0.75848 0.40570 0.90223 0.88957 0.77934 -0.15135 -0.12952 0.15639 1.17451 0.81379 0.74362 0.73898 0.85776 0.83510 0.83476 0.06181 0.24183 0.01104 1.17441 0.81405 0.75445 0.54846 0.90765 0.77034 0.92844 0.05631 0.24767 0.20131 1.17442 0.81452 0.78201 0.18035 0.88309 0.83561 0.81487 -0.02283 0.11285 0.16137 1.17438 0.81409 0.74917 0.54796 0.90974 0.91140 0.79507 0.04058 0.19400 0.24909 1.17439 0.81400 0.75244 0.56602 0.95020 0.88720 0.77331 0.19820 0.06388 0.22569 1.17439 0.81407 0.75477 0.51288 0.88875 0.77980 0.94639 -0.02270 0.22087 0.15557 1.17441 0.81416 0.75496 0.51788 0.91588 0.76799 0.92366 0.07762 0.22597 0.06041 1.17442 0.81417 0.75643 0.53304 0.92713 0.76781 0.90683 0.14123 0.23537 -0.02891 1.17442 0.81416 0.75492 0.51442 0.92557 0.89585 0.78141 0.15570 -0.00466 0.22130 1.17442 0.81413 0.75453 0.52054 0.90734 0.91472 0.77927 -0.03045 0.15506 0.23769 1.17442 0.81418 0.75462 0.52532 0.91479 0.90530 0.78329 0.06411 0.09509 0.21394 0.51392 0.26336 0.50331 0.23286 0.49670 0.21424 0.51050 0.27880 0.50898 0.28320 0.51487 0.24449 0.51695 0.26487 0.51062 0.20954 0.51156 0.23274 0.51519 0.25193 0.51480 0.24958 0.51698 0.26405 0.51677 0.26436 0.51657 0.26143 0.49256 0.19870 0.49461 0.17010 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.049637 -0.391653 -0.124700 -0.687137 -0.486343 0.547435 -0.535631 0.400798 -0.313189 -0.403091 0.263751 -0.385471 -0.405336 -0.224787 -0.232929 -0.227535 -0.233101 -0.227240 -0.245054 0.222721 0.263828 0.289065 0.210692 0.207819 0.240638 0.218182 0.279841 0.255700 0.232879 0.235611 0.218973 0.218866 0.222005 0.308740 0.335291 0.00000 1.32981100e+00 1.20727288e+00 -3.08021381e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3800 3.0686 -0.0783 4.5659 -102.1176 -104.5379 -119.2164 -3.8371 -6.5142 6.3610 6.5064 4.0861 -10.5924 -3.8371 -6.5142 6.3610 53.3846 34.1847 -51.7494 -34.5899 -19.9486 -4.0102 22.5049 -1.8101 -0.9392 -16.5779 -8298.8415 -1178.9176 -868.1957 -76.2524 -302.5076 129.0328 57.4519 -238.1238 -34.7384 -1696.5619 -1688.7560 -362.8033 8.7660 -40.5769 2.2504 0 -1204.4168053 8.216E-9 9.229E-6 4.8373378,3.037883,-7.8752208,-2.8528045,-4.8431403,4.729253 C01 [X(C15H16Cl1N3)] 1.329811 1.2072729 -0.0308021 @ 0.000008952 0.000004092 -0.000011185 0.000008074 0.000013486 0.000027521 0.000005300 -0.000017899 -0.000018460 -0.000009894 -0.000016588 0.000007160 -0.000001925 -0.000011170 -0.000003433 0.000004439 0.000000686 -0.000006674 -0.000022808 0.000007170 0.000003585 -0.000002942 0.000018814 0.000007462 -0.000014320 0.000002179 0.000021122 0.000001023 -0.000003295 0.000004158 0.000004046 0.000027568 -0.000000202 0.000020587 0.000003993 -0.000004555 -0.000010383 -0.000032059 -0.000003989 0.000004306 0.000002273 -0.000001898 -0.000001040 -0.000000228 0.000000572 -0.000002863 0.000001811 0.000005131 -0.000007499 -0.000020208 -0.000009020 0.000019281 0.000011134 0.000000996 -0.000012912 0.000009893 0.000011253 0.000002057 -0.000001448 -0.000000628 -0.000000534 -0.000000267 -0.000001277 0.000002481 -0.000001946 -0.000016367 0.000002690 -0.000001331 -0.000003269 0.000000758 0.000000397 -0.000001281 -0.000001370 -0.000002167 0.000001257 -0.000005753 0.000000717 -0.000002547 0.000001838 0.000004311 0.000001201 -0.000001183 0.000004822 0.000004356 0.000001773 -0.000003280 0.000003078 0.000001312 0.000001937 0.000003139 0.000000267 0.000004525 0.000000853 -0.000000887 -0.000003494 0.000003067 0.000002470 -0.000003778 0.000002224 0.000002775 -0.000000527 -0.000013498 0.000001884 -0.000000121 -0.000009850 257.6335999999999 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,5,8,6,9,11,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.2/rA:35ClNN2NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3;s7;s1s6;s6;s2s3s4;s8;s8;s9;s10;s14s15;s12;s13;s17s18;s5;s5;s2;s7;s7;s10;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000033146 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H16ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.6335999999999 0 1 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,5,8,6,9,11,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.2/rA:35ClNN2NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3;s7;s1s6;s6;s2s3s4;s8;s8;s9;s10;s14s15;s12;s13;s17s18;s5;s5;s2;s7;s7;s10;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14270.inp" -scrdir="/scratch/" chk=000033146-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 000033146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000035 0.110134 0.028996 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.254192e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1392.4374473098 230 532 230 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.6335999999999 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,5,8,6,9,11,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.2/rA:35ClNN2NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3;s7;s1s6;s6;s2s3s4;s8;s8;s9;s10;s14s15;s12;s13;s17s18;s5;s5;s2;s7;s7;s10;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.390488 0.000000 4.472999 2.353565 0.000000 4.679300 2.340201 2.431702 0.000000 3.171478 1.469232 2.821259 3.716154 0.000000 2.814741 2.466255 4.266627 4.740353 1.520240 0.000000 5.467651 3.696542 1.470796 2.875919 4.277623 5.691789 0.000000 6.140756 4.819182 2.487644 4.382666 5.014615 6.425659 1.530047 0.000000 1.828037 3.204990 4.920986 5.156300 2.583002 1.416700 6.214097 6.939891 0.000000 4.114917 3.472518 5.346213 5.766332 2.548418 1.419920 6.811701 7.525997 2.415336 0.000000 4.020842 1.399497 1.312888 1.407576 2.494092 3.746122 2.400108 3.702933 4.345140 4.816961 0.000000 7.310181 6.134997 3.805414 5.347113 6.418645 7.815840 2.549220 1.418450 8.259224 8.938966 4.921144 0.000000 5.979247 4.915607 2.822202 5.133059 4.686054 6.028484 2.568449 1.413988 6.601710 7.039449 4.120228 2.439811 0.000000 2.774969 4.493113 6.324818 6.395763 3.884878 2.479129 7.614871 8.332881 1.408151 2.817942 5.692925 9.642277 7.951286 0.000000 4.630285 4.688691 6.665940 6.903020 3.859787 2.475164 8.117396 8.834982 2.802910 1.412647 6.065167 10.240066 8.324755 2.446589 0.000000 4.099449 5.103886 7.081952 7.174532 4.382191 2.862200 8.467218 9.190751 2.433215 2.443844 6.433597 10.555018 8.726786 1.414100 1.412897 0.000000 8.188800 7.267652 4.947077 6.701893 7.344524 8.705183 3.855035 2.460547 9.138435 9.793177 6.151608 1.412150 2.824819 10.492148 11.076775 11.393234 0.000000 7.024414 6.271319 4.236034 6.532607 5.888612 7.141710 3.866866 2.455018 7.671165 8.094387 5.531057 2.817249 1.414539 8.960911 9.332570 9.721785 2.443101 0.000000 8.066330 7.330664 5.124794 7.214863 7.122735 8.413830 4.375913 2.846017 8.881621 9.421571 6.411367 2.449317 2.454047 10.188454 10.670876 11.018807 1.415436 1.413682 0.000000 4.245319 2.141470 3.083466 4.241991 1.110159 2.159802 4.522978 5.134278 3.462311 2.626156 2.981485 6.546299 4.675296 4.628982 4.032409 4.851992 7.398952 5.806884 7.086896 0.000000 2.908163 2.072647 2.484921 3.908036 1.104319 2.185244 3.817577 4.313976 2.845214 3.357090 2.585192 5.703375 3.859844 4.205519 4.571018 4.910063 6.531311 4.999866 6.239770 1.774372 0.000000 3.887140 1.020511 3.217008 2.518668 2.143211 2.694284 4.469668 5.701712 3.434241 3.410418 2.083877 6.977225 5.872875 4.531273 4.510734 4.979608 8.161683 7.239598 8.280433 2.638970 2.983119 0.000000 6.376843 4.151759 2.143075 2.971364 4.892679 6.343316 1.116990 2.146695 6.987792 7.347177 2.815433 2.800983 3.272394 8.380045 8.687286 9.143470 4.137346 4.469905 4.822312 4.988004 4.621634 4.753579 0.000000 5.283996 3.992659 2.156236 2.759900 4.736156 6.008702 1.118098 2.157366 6.300173 7.239486 2.676860 2.797074 3.297010 7.660815 8.461025 8.644474 4.139381 4.492058 4.835377 5.195750 4.247758 4.716580 1.784443 0.000000 4.980007 3.631392 5.329242 5.879913 2.724837 2.166594 6.793034 7.475965 3.408564 1.096821 4.889290 8.890312 6.960614 3.914739 2.178179 3.438108 9.725364 7.997470 9.332442 2.348352 3.610107 3.532164 7.205738 7.363883 0.000000 7.707483 6.430727 4.180775 5.240725 6.936611 8.331034 2.745043 2.182622 8.732359 9.482360 5.108208 1.098730 3.436776 10.115072 10.779508 11.063831 2.175233 3.915967 3.441928 7.126760 6.310771 7.184310 2.729203 2.708742 9.450832 0.000000 5.272217 4.140848 2.388127 4.809947 3.707314 5.024650 2.741082 2.152455 5.682924 5.982340 3.600242 3.418805 1.093665 7.018300 7.267405 7.718130 3.918120 2.197767 3.455829 3.648961 2.892033 5.106812 3.506922 3.539613 5.896758 4.323454 0.000000 2.879000 5.246354 6.965493 6.929182 4.754974 3.461136 8.155409 8.853128 2.172629 3.911692 6.333426 10.097704 8.515210 1.093906 3.443890 2.187179 10.929633 9.484990 10.654406 5.590178 4.930982 5.311016 8.975375 8.071244 5.008445 10.537544 7.649073 0.000000 5.725242 5.548767 7.518511 7.752889 4.725940 3.461502 8.985011 9.690052 3.897892 2.177837 6.927991 11.105042 9.138087 3.440815 1.095013 2.180112 11.921867 10.112837 11.474201 4.704880 5.487296 5.284661 9.489387 9.393960 2.507836 11.659936 8.062128 4.353814 0.000000 4.948823 6.166128 8.166916 8.178621 5.477366 3.957351 9.541376 10.261256 3.425149 3.440981 7.495456 11.616901 9.782500 2.174060 2.184126 1.095175 12.440296 10.745285 12.044586 5.925817 5.985542 5.987282 10.223248 9.684884 4.349418 12.123285 8.775975 2.515515 2.521358 0.000000 9.136128 8.257971 5.928492 7.506983 8.403983 9.765092 4.725736 3.451102 10.162383 10.870604 7.084658 2.177176 3.921146 11.512518 12.152785 12.445716 1.096343 3.438638 2.181596 8.472726 7.596836 9.128181 4.884895 4.880611 10.805765 2.500647 5.014371 11.913851 13.006138 13.488944 0.000000 7.209533 6.649516 4.852241 7.238315 6.030489 7.162215 4.744259 3.445068 7.708235 8.007956 6.108508 3.913786 2.177508 8.920170 9.185842 9.598543 3.438057 1.096546 2.178510 5.864763 5.129146 7.621174 5.382174 5.408554 7.893000 5.012508 2.535640 9.460406 9.912811 10.585883 4.346952 0.000000 8.939293 8.355145 6.189936 8.308151 8.056289 9.298835 5.472070 3.942187 9.748066 10.268976 7.481686 3.443492 3.448429 11.015801 11.487822 11.830047 2.183127 2.183268 1.096170 7.983264 7.146849 9.315060 5.895815 5.908780 10.169957 4.347289 4.367705 11.460981 12.268287 12.833452 2.515780 2.514207 0.000000 4.477461 2.550600 3.294217 1.017890 3.985199 4.716535 3.814315 5.297000 4.945242 5.719741 2.113419 6.244001 6.006866 6.053862 6.708473 6.852573 7.595618 7.402275 8.105829 4.647092 4.292897 2.447670 3.964643 3.537659 5.958142 6.099016 5.626071 6.507185 7.568160 7.792831 8.384780 8.073052 9.193631 0.000000 5.483584 3.271796 2.698988 1.015735 4.569140 5.693059 2.600875 4.117001 6.106202 6.728170 2.100659 4.861618 5.101934 7.366804 7.896862 8.176589 6.261985 6.450974 6.950031 5.009164 4.634987 3.496221 2.442780 2.360367 6.787061 4.580524 4.988204 7.865597 8.739148 9.184286 6.968433 7.270297 8.043672 1.742765 0.000000 C15H16ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.6335999999999 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,5,8,6,9,11,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.2/rA:35ClNN2NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3;s7;s1s6;s6;s2s3s4;s8;s8;s9;s10;s14s15;s12;s13;s17s18;s5;s5;s2;s7;s7;s10;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6664816 0.1357799 0.1296763 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57062 LenC2= 9545 LenP2D= 30044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1204.09304698430 -1204.14033164193 -0.047284657632 -1204.33348984374 -0.193158201816 -1203.07794327117 1.255546572574 -1204.23699365106 -1.159050379895 -1204.41157596933 -0.174582318265 -1204.41646338249 -0.004887413158 -1204.41666393416 -0.000200551670 -1204.41670305380 -0.000039119644 -1204.41670802287 -0.000004969065 -1204.41677693698 -0.000068914116 -1204.41677699926 -0.000000062273 -1204.41677710777 -0.000000108519 -1204.41677724915 -0.000000141379 -1204.41677727150 -0.000000022344 -1204.41677727203 -0.000000000533 -1204.41677727213 -0.000000000097 -1204.41677727214 -0.000000000013 -1204.41677727 18 1.199277459710e+03 -5.609223878314e+03 1.813092194022e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036461. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 4.43D+02 8.10D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 9.77D+01 1.51D+00. 105 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 4.47D-01 6.03D-02. 105 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.15D-04 1.13D-03. 78 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 4.29D-08 1.93D-05. 10 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 3.18D-12 1.16D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.04D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 511 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.717 -3.736 161.547 -23.152 13.259 144.876 439.861 -9.465 293.493 -50.041 35.654 279.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2420.300S Tue May 2 22:43:49 2017 -100.70099 -14.01062 -14.00831 -13.95413 -9.99022 -9.96990 -9.93283 -9.93270 -9.92390 -9.92254 -9.92119 -9.91924 -9.91828 -9.89671 -9.89098 -9.88877 -9.88861 -9.88807 -9.87929 -9.17998 -7.00568 -6.99221 -6.99154 -0.89295 -0.82109 -0.80236 -0.78797 -0.76089 -0.75520 -0.70771 -0.67769 -0.67254 -0.65482 -0.62941 -0.60326 -0.55934 -0.54437 -0.53366 -0.52458 -0.50363 -0.49275 -0.47988 -0.46015 -0.44076 -0.43617 -0.41630 -0.41233 -0.40599 -0.39021 -0.38775 -0.38699 -0.37891 -0.36651 -0.35860 -0.35251 -0.34830 -0.34565 -0.32441 -0.31980 -0.31338 -0.29662 -0.29069 -0.28505 -0.28063 -0.26566 -0.24096 -0.22415 -0.21060 -0.20776 -0.20156 -0.19040 -0.17458 -0.05364 -0.05144 -0.02269 -0.01582 -0.01422 0.01816 0.04810 0.07626 0.08088 0.10457 0.10598 0.11151 0.11340 0.11559 0.12401 0.12851 0.13118 0.13523 0.14598 0.15085 0.15546 0.15981 0.16547 0.17296 0.19217 0.19677 0.20240 0.21304 0.21988 0.22332 0.23673 0.23893 0.24680 0.25162 0.26146 0.26562 0.27145 0.28058 0.28777 0.29129 0.29886 0.30112 0.31977 0.32314 0.32876 0.33333 0.33869 0.34195 0.34514 0.35193 0.35589 0.36344 0.36987 0.37504 0.38086 0.38451 0.38801 0.39416 0.39773 0.40635 0.41045 0.41250 0.41896 0.42263 0.42527 0.42970 0.43502 0.44876 0.45370 0.46417 0.47093 0.47997 0.48489 0.50025 0.50308 0.51233 0.52684 0.53332 0.54167 0.57227 0.59612 0.59916 0.60994 0.61734 0.62916 0.63516 0.64731 0.66082 0.66913 0.67766 0.68543 0.70924 0.72742 0.73817 0.74424 0.76345 0.78355 0.80568 0.83317 0.83661 0.86355 0.86595 0.90605 0.91098 0.91372 0.92200 0.93632 0.94700 0.95294 0.97000 0.98191 0.99759 1.02721 1.03007 1.04405 1.06782 1.08607 1.08936 1.12130 1.12574 1.13642 1.15055 1.17887 1.19889 1.20626 1.26391 1.27290 1.28629 1.33483 1.36539 1.39904 1.44910 1.49082 1.52140 1.55238 5.88857 5.91525 5.94864 8.84399 22.29550 22.34040 22.42747 22.51609 22.55249 22.55828 22.57429 22.62173 22.63078 22.65258 22.66422 22.68148 22.70157 22.76718 22.79803 31.44921 31.53334 31.58111 217.74960 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.049629 -0.391709 -0.124808 -0.687287 -0.486221 0.547369 -0.535666 0.400843 -0.313112 -0.403084 0.264006 -0.385502 -0.405300 -0.224847 -0.232971 -0.227518 -0.233100 -0.227278 -0.245073 0.222702 0.263795 0.289057 0.210726 0.207824 0.240645 0.218199 0.279837 0.255709 0.232887 0.235596 0.218974 0.218875 0.222012 0.308748 0.335301 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N N C C C C C C C C C C C C C C C -0.049629 -0.102651 -0.124808 -0.043239 0.000276 0.547369 -0.117117 0.400843 -0.313112 -0.162439 0.264006 -0.167303 -0.125463 0.030862 -0.000083 0.008078 -0.014126 -0.008403 -0.023060 0.00000 1.29948982e+00 1.21241793e+00 -2.59516454e-01 2.68717033e+02 -3.73571032e+00 1.61546713e+02 -2.31522711e+01 1.32587530e+01 1.44875873e+02 -8.2065 -7.2232 -0.0008 0.0014 0.0020 4.5527 8.9115 18.9712 28.2023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.9522 18.7805 28.1844 34.6198 57.9134 79.0060 136.8780 159.3421 162.5382 195.9651 224.8478 231.2131 248.9827 287.8836 334.0021 372.3553 380.8872 406.6640 415.5483 421.1809 434.9348 444.2397 464.8844 489.4345 536.8948 575.9263 591.2854 615.8554 642.6822 662.0921 669.5850 705.0141 727.7383 737.6001 760.1957 805.9078 828.2713 856.7653 868.2208 891.3506 906.9098 943.0276 957.8411 978.5800 984.1703 986.3962 989.6499 1008.8433 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