Gaussian 09 GINC-KIMIK2131 CBGUSER 000068824 EM64L-G09RevD.01 3-Jun-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 350.56499999999977 0 1 AuxInfo=1/0/N:11,12,16,17,18,22,19,13,9,21,7,14,8,10,6,20,23,15,2,3,1,5,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:36ClClClNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s9;s8;s8;s4;s4s5;s1s10;s10;s11;s12;s5s13;s2s17s18;s15;s16;s3s21s22;s7;s7;s9;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32377.inp" -scrdir="/scratch/" chk=000068824.chk nprocshared=8 mem=31GB #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 000068824 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 35 35 35 14 14 12 12 12 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 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 21 21 22 22 15 20 23 7 13 14 14 19 7 8 9 24 25 11 12 10 26 15 16 17 27 18 28 19 29 30 21 22 31 20 32 20 33 34 23 35 23 36 1.7292 1.7208 1.721 1.4655 1.353 1.3537 1.3146 1.3724 1.523 1.4546 1.3621 1.0939 1.0976 1.3947 1.395 1.469 1.0883 1.3893 1.3898 1.3949 1.0873 1.3949 1.0874 1.3751 1.0808 1.0817 1.3949 1.3947 1.0873 1.395 1.087 1.3949 1.087 1.0802 1.3949 1.0881 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 7 13 14 7 7 8 4 4 4 6 6 24 6 6 11 6 6 10 9 9 15 8 8 17 8 8 18 4 4 19 4 4 5 1 1 10 10 10 22 11 11 20 12 12 20 5 5 13 2 2 17 15 15 23 16 16 23 3 3 21 4 4 4 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 20 20 20 21 21 21 22 22 22 23 23 23 13 14 14 19 8 9 9 6 24 25 24 25 25 11 12 12 10 26 26 15 16 16 17 27 27 18 28 28 19 29 29 5 30 30 10 21 21 22 31 31 20 32 32 20 33 33 13 34 34 17 18 18 23 35 35 23 36 36 21 22 22 125.5147 125.4637 109.0216 104.7522 117.1906 119.1316 123.6662 112.042 106.1626 106.9183 115.0521 109.8547 106.3405 120.0183 119.9722 120.0095 125.818 119.6274 114.5515 121.8083 117.4162 120.7755 119.9929 121.0293 118.9764 119.995 120.874 119.131 104.0422 123.5708 132.387 111.0118 123.5082 125.4796 122.2419 118.1408 119.6173 119.6055 121.3043 119.0903 120.0116 119.1946 120.7937 120.0032 119.1964 120.8004 111.1722 121.2851 127.5428 120.0055 120.0068 119.9877 119.9997 120.1501 119.8502 120.0068 119.1921 120.8011 120.0336 119.971 119.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 13 13 13 14 14 14 7 7 14 14 7 7 13 13 19 19 14 14 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 11 11 6 6 26 26 9 9 16 16 9 9 15 15 8 8 27 27 8 8 28 28 4 4 29 29 1 1 10 10 10 10 31 31 11 11 32 32 12 12 33 33 15 15 35 35 16 16 36 36 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 7 7 7 7 7 7 13 13 13 13 14 14 14 14 14 14 19 19 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 6 24 25 6 24 25 19 29 19 29 5 30 5 30 4 30 13 34 4 24 25 4 24 25 11 12 11 12 10 26 10 26 17 27 17 27 18 28 18 28 15 16 15 16 1 21 1 21 22 31 22 31 20 32 20 32 20 33 20 33 5 34 5 34 23 35 23 35 23 36 23 36 2 18 2 18 2 17 2 17 3 22 3 22 3 21 3 21 90.0063 -36.362 -149.5861 -90.0141 143.6176 30.3934 179.9809 0.0293 -0.0015 -179.9531 179.9917 -0.2296 -0.0259 179.7528 0.0411 -179.7322 -0.0426 179.9791 59.9213 -178.6962 -58.7641 -121.2678 0.1147 120.0469 -91.251 88.7652 89.997 -89.9868 1.2781 -179.3986 -179.9927 -0.6694 -179.9799 -0.427 0.0039 179.5568 179.991 -0.0521 0.0072 179.9641 -89.2966 90.6378 91.3501 -88.7156 -0.1029 179.9356 179.965 0.0034 -179.94 0.0665 -0.005 -179.9985 -0.0218 179.9076 -179.5838 0.3455 -0.0004 179.9919 -179.958 0.0343 0.0274 -179.996 179.9727 -0.0506 -179.9565 0.0345 0.0066 179.9976 -0.0035 179.9833 179.9902 -0.0231 179.9658 0.0286 0.0375 -179.8997 -179.9547 -0.0175 0.0531 179.9903 -179.9803 -0.015 0.0287 179.994 179.9787 0.0134 -0.0078 -179.9731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 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 36 36 36 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= 15576 NPrTT= 77547 LenC2= 12917 LenP2D= 40197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.50D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00612 0.00661 0.00931 0.01302 0.01929 0.01988 0.01999 0.02074 0.02115 0.02152 0.02155 0.02155 0.02157 0.02157 0.02158 0.02159 0.02164 0.02167 0.02171 0.02189 0.02214 0.02251 0.02307 0.02320 0.02410 0.02483 0.02614 0.04291 0.05328 0.06240 0.06744 0.08661 0.10328 0.14347 0.14807 0.15213 0.15930 0.15965 0.15993 0.15999 0.16007 0.16023 0.16052 0.16090 0.16224 0.17131 0.20039 0.21357 0.21986 0.22298 0.23001 0.23122 0.23606 0.24677 0.24862 0.24903 0.24977 0.25197 0.25628 0.26161 0.27085 0.27867 0.29368 0.30115 0.33242 0.33743 0.34100 0.34446 0.34790 0.35046 0.35116 0.35140 0.35162 0.35169 0.35229 0.35540 0.35807 0.35938 0.36053 0.36946 0.37392 0.39545 0.41355 0.42464 0.42793 0.43260 0.44109 0.44373 0.45673 0.46467 0.46555 0.46597 0.46749 0.47220 0.47779 0.49031 0.49424 0.51372 0.54305 0.59790 0.64298 RFO step: Lambda=-2.88300327D-09. 1 2 0.00022327 0.00000004 0.00000003 0.00000002 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 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.45552 3.44100 3.43264 2.81228 2.65513 2.63742 2.54837 2.65499 2.88055 2.82171 2.60007 2.08723 2.08851 2.69252 2.69466 2.78542 2.07309 2.69460 2.70046 2.66583 2.06841 2.66184 2.06905 2.64094 2.05369 2.05618 2.65614 2.66235 2.06641 2.65886 2.06651 2.66332 2.06689 2.05489 2.66161 2.06428 2.66022 2.06580 2.22930 2.18894 1.86428 1.83539 2.04500 2.12764 2.10824 1.99292 1.89864 1.87146 1.91101 1.90735 1.87894 2.10594 2.12381 2.05325 2.25911 2.04175 1.98218 2.10153 2.15994 2.02010 2.12098 2.09792 2.06382 2.12113 2.09814 2.06322 1.84490 2.13103 2.30667 1.95036 2.14294 2.18988 2.09184 2.03481 2.15633 2.13491 2.08283 2.06410 2.07569 2.10420 2.10327 2.07584 2.10558 2.10163 1.92982 2.11412 2.23923 2.08298 2.08087 2.11929 2.05785 2.10942 2.11591 2.07521 2.10257 2.10525 2.07395 2.08760 2.12159 0.31710 -1.82311 2.43273 -2.86889 1.27409 -0.75326 3.10765 -0.06645 0.00386 3.11293 -3.10729 0.03222 -0.00238 3.13713 -0.00015 -3.13959 0.00269 -3.13361 1.46047 -2.68927 -0.63518 -1.75371 0.37974 2.43383 -0.48239 2.63782 2.73094 -0.43204 0.06120 -3.06077 3.12761 0.00564 3.14004 -0.03496 0.01899 3.12717 -3.13961 -0.03878 -0.01878 3.08205 -2.57294 0.63228 0.54957 -2.52839 0.05317 -3.11083 3.13603 -0.02797 3.10772 0.02279 0.02705 -3.05788 -0.00626 3.12818 -3.11507 0.01937 0.00585 3.12992 -3.09577 0.02830 -0.00412 3.13171 -3.10855 0.02727 3.13083 -0.00794 0.01097 -3.12780 -0.00964 -3.13262 3.07588 -0.04710 -3.13902 -0.00751 0.00972 3.14124 3.13923 0.00770 0.01513 -3.11640 3.13972 0.00856 -0.00470 -3.13586 -3.14023 -0.00916 -0.01728 3.11379 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00009 0.00007 0.00010 0.00007 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00005 0.00007 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 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0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00044 0.00041 0.00042 0.00042 0.00040 0.00041 -0.00007 -0.00004 -0.00006 -0.00003 0.00008 0.00004 0.00007 0.00003 -0.00005 -0.00001 0.00001 0.00003 -0.00014 -0.00011 -0.00011 -0.00012 -0.00010 -0.00010 -0.00009 -0.00015 -0.00011 -0.00016 -0.00007 -0.00006 -0.00006 -0.00005 -0.00001 0.00002 0.00005 0.00007 0.00001 -0.00001 -0.00005 -0.00006 0.00011 0.00011 0.00010 0.00010 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00001 0.00003 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 3.45553 3.44098 3.43260 2.81228 2.65514 2.63743 2.54836 2.65499 2.88054 2.82174 2.60007 2.08723 2.08851 2.69251 2.69467 2.78541 2.07308 2.69459 2.70046 2.66584 2.06841 2.66184 2.06904 2.64093 2.05369 2.05618 2.65613 2.66234 2.06641 2.65886 2.06651 2.66332 2.06689 2.05489 2.66162 2.06428 2.66022 2.06580 2.22933 2.18892 1.86427 1.83539 2.04500 2.12763 2.10824 1.99294 1.89864 1.87144 1.91102 1.90735 1.87894 2.10594 2.12381 2.05325 2.25908 2.04177 1.98219 2.10156 2.15991 2.02010 2.12098 2.09791 2.06382 2.12113 2.09813 2.06323 1.84491 2.13102 2.30667 1.95037 2.14293 2.18988 2.09183 2.03482 2.15634 2.13491 2.08283 2.06410 2.07569 2.10421 2.10326 2.07584 2.10558 2.10162 1.92982 2.11412 2.23923 2.08298 2.08088 2.11929 2.05786 2.10942 2.11591 2.07522 2.10257 2.10525 2.07396 2.08761 2.12158 0.31753 -1.82269 2.43315 -2.86847 1.27449 -0.75285 3.10758 -0.06650 0.00380 3.11290 -3.10721 0.03225 -0.00231 3.13716 -0.00020 -3.13959 0.00270 -3.13358 1.46034 -2.68938 -0.63528 -1.75383 0.37964 2.43373 -0.48248 2.63767 2.73083 -0.43220 0.06113 -3.06084 3.12755 0.00559 3.14003 -0.03495 0.01903 3.12724 -3.13961 -0.03879 -0.01883 3.08199 -2.57283 0.63239 0.54967 -2.52829 0.05318 -3.11082 3.13605 -0.02795 3.10771 0.02279 0.02704 -3.05788 -0.00627 3.12817 -3.11511 0.01934 0.00587 3.12993 -3.09574 0.02832 -0.00408 3.13172 -3.10855 0.02726 3.13083 -0.00795 0.01097 -3.12781 -0.00964 -3.13261 3.07586 -0.04711 -3.13902 -0.00752 0.00972 3.14121 3.13923 0.00772 0.01513 -3.11638 3.13971 0.00855 -0.00471 -3.13587 -3.14022 -0.00915 -0.01727 3.11380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001533 0.000223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.841178e-09 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 R37 R38 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 21 21 22 22 15 20 23 7 13 14 14 19 7 8 9 24 25 11 12 10 26 15 16 17 27 18 28 19 29 30 21 22 31 20 32 20 33 34 23 35 23 36 1.8286 1.8209 1.8165 1.4882 1.405 1.3957 1.3485 1.405 1.5243 1.4932 1.3759 1.1045 1.1052 1.4248 1.426 1.474 1.097 1.4259 1.429 1.4107 1.0946 1.4086 1.0949 1.3975 1.0868 1.0881 1.4056 1.4089 1.0935 1.407 1.0936 1.4094 1.0938 1.0874 1.4085 1.0924 1.4077 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 7 13 14 7 7 8 4 4 4 6 6 24 6 6 11 6 6 10 9 9 15 8 8 17 8 8 18 4 4 19 4 4 5 1 1 10 10 10 22 11 11 20 12 12 20 5 5 13 2 2 17 15 15 23 16 16 23 3 3 21 4 4 4 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 20 20 20 21 21 21 22 22 22 23 23 23 13 14 14 19 8 9 9 6 24 25 24 25 25 11 12 12 10 26 26 15 16 16 17 27 27 18 28 28 19 29 29 5 30 30 10 21 21 22 31 31 20 32 32 20 33 33 13 34 34 17 18 18 23 35 35 23 36 36 21 22 22 127.7294 125.417 106.8155 105.1604 117.1696 121.9045 120.7931 114.1862 108.7838 107.2269 109.4929 109.2832 107.6554 120.6615 121.6851 117.6426 129.4376 116.9836 113.5706 120.4085 123.7557 115.7434 121.5233 120.202 118.248 121.532 120.2144 118.2138 105.7052 122.0992 132.1623 111.7476 122.7814 125.4709 119.8535 116.5861 123.5488 122.3213 119.3375 118.2642 118.9282 120.5619 120.5086 118.9369 120.641 120.4144 110.5708 121.13 128.2984 119.3461 119.2249 121.4265 117.9064 120.8607 121.2327 118.9009 120.4682 120.6222 118.8288 119.6106 121.5579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 13 13 13 14 14 14 7 7 14 14 7 7 13 13 19 19 14 14 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 11 11 6 6 26 26 9 9 16 16 9 9 15 15 8 8 27 27 8 8 28 28 4 4 29 29 1 1 10 10 10 10 31 31 11 11 32 32 12 12 33 33 15 15 35 35 16 16 36 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 7 7 7 7 7 7 13 13 13 13 14 14 14 14 14 14 19 19 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 6 24 25 6 24 25 19 29 19 29 5 30 5 30 4 30 13 34 4 24 25 4 24 25 11 12 11 12 10 26 10 26 17 27 17 27 18 28 18 28 15 16 15 16 1 21 1 21 22 31 22 31 20 32 20 32 20 33 20 33 5 34 5 34 23 35 23 35 23 36 23 36 2 18 2 18 2 17 2 17 3 22 3 22 3 21 3 18.1683 -104.4563 139.3852 -164.3755 72.9999 -43.1586 178.0554 -3.8075 0.2209 178.358 -178.0347 1.8458 -0.1363 179.7443 -0.0085 -179.8852 0.1542 -179.5427 83.6789 -154.0838 -36.393 -100.48 21.7574 139.4481 -27.6388 151.1361 156.4711 -24.754 3.5062 -175.3694 179.1988 0.3231 179.911 -2.0033 1.0878 179.1735 -179.8866 -2.2219 -1.0762 176.5885 -147.4188 36.2271 31.4881 -144.8661 3.0464 -178.2376 179.6815 -1.6024 178.0594 1.3057 1.55 -175.2037 -0.3586 179.2315 -178.4804 1.1097 0.3354 179.3313 -177.3744 1.6214 -0.2358 179.4336 -178.1067 1.5627 179.3835 -0.4551 0.6287 -179.2099 -0.5523 -179.4857 176.2347 -2.6987 -179.8528 -0.43 0.5569 179.9796 179.8648 0.4414 0.8666 -178.5568 179.8925 0.4907 -0.2696 -179.6713 -179.9219 -0.5247 -0.9902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.56499999999977 AuxInfo=1/0/N:11,12,16,17,18,22,19,13,9,21,7,14,8,10,6,20,23,15,2,3,1,5,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:36ClClClNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s9;s8;s8;s4;s4s5;s1s10;s10;s11;s12;s5s13;s2s17s18;s15;s16;s3s21s22;s7;s7;s9;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.687821 0.000000 5.375978 12.755054 0.000000 5.432684 6.768647 7.351689 0.000000 7.593301 6.782254 9.245762 2.199314 0.000000 3.695933 5.965207 6.854171 2.478370 4.400620 0.000000 3.986120 6.797861 6.605387 1.465454 3.607993 1.523009 0.000000 4.709224 4.510565 8.284701 3.041775 4.392447 1.454642 2.541700 0.000000 3.093511 6.814955 5.968189 3.524857 5.532104 1.362123 2.488929 2.483578 0.000000 2.735590 8.273903 4.499970 4.020157 6.141076 2.521012 2.966650 3.865117 1.469042 0.000000 5.985666 4.000054 9.031274 3.313566 4.064559 2.468021 3.387919 1.394711 3.346174 4.692127 0.000000 4.754547 3.999988 9.076953 4.053389 5.284286 2.467668 3.366465 1.394966 3.345651 4.691565 2.416047 0.000000 6.177774 7.661539 7.063016 1.352984 2.266656 3.342943 2.506334 4.024790 4.063083 4.279758 3.998608 5.210604 0.000000 6.437449 6.201846 8.680855 1.353720 1.314617 3.342968 2.506409 3.356279 4.581558 5.279390 3.376672 4.139634 2.203867 0.000000 1.729202 9.077878 4.000470 4.857775 7.049551 3.401819 3.600529 4.720887 2.497913 1.389266 5.765143 5.246550 5.251732 6.081909 0.000000 4.024437 8.997006 3.999798 4.238952 6.163533 3.349324 3.598551 4.654053 2.443352 1.389838 5.162254 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74382 1.22403 0.97463 1.00931 1.09131 0.92178 1.80114 1.79346 1.79405 0.22695 0.22783 0.22766 0.90841 0.80783 0.81674 0.89105 0.76013 0.76333 0.74381 1.22405 0.97434 1.00992 1.08808 0.92231 1.78418 1.80195 1.80286 0.22820 0.22728 0.22715 0.69428 0.91461 0.92675 0.54274 0.93452 0.94958 0.74382 1.22404 0.97442 1.00983 1.08958 0.92232 1.78377 1.80196 1.80313 0.22822 0.22724 0.22706 0.68929 0.91517 0.93086 0.53182 0.93140 0.95008 1.15917 0.83102 0.84403 0.61812 1.03045 1.01463 1.07840 0.09197 0.12323 0.25628 1.15975 0.83036 0.88849 0.73430 1.06465 0.98495 0.88944 0.23918 0.10083 0.16485 1.17438 0.81385 0.75575 0.40643 0.92669 0.83993 0.82389 -0.16259 0.01510 0.04220 1.17424 0.81407 0.72844 0.75246 0.94275 0.79931 0.93015 0.21809 0.05982 0.17413 1.17426 0.81382 0.75273 0.42045 0.91404 0.85967 0.87482 -0.13213 0.02666 -0.02701 1.17436 0.81393 0.74739 0.55425 0.89886 0.87467 0.84873 0.04246 0.23846 0.25255 1.17426 0.81384 0.75488 0.34767 0.92243 0.85471 0.86650 -0.13530 -0.00876 -0.10382 1.17436 0.81393 0.75522 0.53556 0.91539 0.85039 0.86386 0.06363 0.20680 0.19362 1.17436 0.81396 0.75259 0.53955 0.91852 0.84353 0.87049 0.09551 0.17609 0.22383 1.17425 0.81428 0.75920 0.41172 0.94512 0.85689 0.85284 0.17368 0.03241 0.18285 1.17426 0.81425 0.77482 0.40174 0.84244 0.89304 0.89651 0.11643 0.13044 0.19195 1.17433 0.81378 0.73975 0.72024 0.93556 0.82618 0.84705 0.09787 0.12473 0.11500 1.17435 0.81397 0.75396 0.53193 0.92458 0.83977 0.87088 0.09245 0.17851 0.20583 1.17435 0.81404 0.75348 0.50475 0.92436 0.84020 0.86936 0.04987 0.10803 0.15331 1.17435 0.81405 0.75285 0.50321 0.91632 0.85643 0.86166 0.00965 0.19023 0.11410 1.17431 0.81424 0.76095 0.48613 0.84007 0.93921 0.85594 0.11358 0.18350 0.20305 1.17436 0.81398 0.75274 0.62066 0.80207 0.89068 0.91060 -0.05197 0.14077 0.12576 1.17432 0.81398 0.74995 0.50047 0.91176 0.84888 0.88057 0.02788 0.12236 0.15128 1.17434 0.81404 0.75250 0.50566 0.91756 0.85361 0.86460 0.00057 0.19627 0.12958 1.17435 0.81399 0.75125 0.62745 0.80665 0.88661 0.91198 -0.05689 0.14620 0.11943 0.51552 0.22569 0.51464 0.23977 0.51591 0.21278 0.51700 0.22159 0.51784 0.22393 0.51412 0.21818 0.51531 0.21613 0.51635 0.21457 0.51526 0.22510 0.51573 0.22791 0.51885 0.22595 0.51108 0.21015 0.51518 0.22126 3.1586 -2.4654 0.6765 4.0636 -170.4787 -167.4523 -145.5606 11.0720 1.4187 9.7974 -9.3149 -6.2884 15.6033 11.0720 1.4187 9.7974 -14.4013 22.2066 18.9567 30.4896 8.4872 2.3538 -20.9366 26.7090 24.2296 -10.5545 -12367.4010 -3280.1424 -848.0300 -160.5461 65.4587 75.0867 56.0305 120.5441 -63.6334 -2605.2740 -2021.7635 -654.3638 98.9634 40.2399 -27.2081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.56499999999977 AuxInfo=1/0/N:11,12,16,17,18,22,19,13,9,21,7,14,8,10,6,20,23,15,2,3,1,5,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:36ClClClNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s9;s8;s8;s4;s4s5;s1s10;s10;s11;s12;s5s13;s2s17s18;s15;s16;s3s21s22;s7;s7;s9;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.756175 0.000000 5.526946 13.105654 0.000000 6.432823 7.375323 7.451673 0.000000 8.572102 8.699489 8.617439 2.271812 0.000000 4.324491 6.150344 7.128844 2.529247 4.768238 0.000000 5.334126 6.970882 7.073362 1.488196 3.698854 1.524319 0.000000 5.073773 4.657207 8.554468 3.337615 5.358662 1.493186 2.575228 0.000000 3.099178 6.963298 6.142579 3.459862 5.632718 1.375898 2.536438 2.495242 0.000000 2.823618 8.436794 4.669846 3.901050 5.879194 2.577264 3.122602 3.914970 1.473980 0.000000 6.490130 4.105382 9.614067 3.279821 4.868679 2.535675 2.983031 1.424821 3.755823 5.083121 0.000000 4.763590 4.104005 9.076846 4.736152 6.770413 2.549449 3.850553 1.425954 2.991101 4.441357 2.439000 0.000000 6.661859 7.482451 7.549381 1.405035 2.303640 3.011283 2.597675 3.679181 3.670700 4.097193 3.604263 4.979224 0.000000 7.698706 8.153658 8.128429 1.395662 1.348537 3.848224 2.563194 4.524642 4.810824 5.108530 4.164815 5.946860 2.248681 0.000000 1.828582 9.255629 4.084737 5.309770 7.270670 3.777187 4.422595 4.959225 2.516654 1.425920 6.253604 5.161157 5.506395 6.482084 0.000000 4.122826 9.293642 4.102193 3.506260 5.103612 3.221229 3.171584 4.675517 2.560377 1.429024 5.584894 5.495047 3.630567 4.486248 2.417737 0.000000 7.425796 2.794021 10.947312 4.619084 5.946663 3.838481 4.371844 2.474271 4.944223 6.348002 1.410698 2.824725 4.828590 5.360751 7.427829 6.946338 0.000000 5.962692 2.794271 10.473273 5.751216 7.591912 3.845936 5.006706 2.473526 4.385543 5.841137 2.824427 1.408586 5.931767 6.845987 6.526030 6.871902 2.456392 0.000000 8.002703 8.302623 8.273541 2.233881 1.404958 4.356452 3.690288 4.920004 5.052088 5.347126 4.560276 6.250174 1.397523 2.187106 6.738742 4.641634 5.637671 7.082780 0.000000 7.183724 1.820901 11.316247 5.684330 7.220874 4.329445 5.197889 2.836307 5.177155 6.646923 2.426920 2.427243 5.849730 6.581590 7.525385 7.482352 1.407006 1.409368 6.802370 0.000000 2.760411 10.656148 2.784003 6.173692 7.919435 5.022553 5.421921 6.297335 3.828884 2.494820 7.540165 6.563780 6.343221 7.203838 1.405567 2.825969 8.764011 7.931481 7.436087 8.916558 0.000000 4.631152 10.690141 2.794317 4.681162 5.951342 4.608225 4.438736 6.070692 3.852731 2.485930 6.984913 6.832227 4.772139 5.440964 2.803398 1.408853 8.352537 8.222430 5.567206 8.879432 2.457809 0.000000 4.075060 11.289518 1.816474 5.885838 7.320845 5.333856 5.401291 6.744681 4.326296 2.853384 7.831635 7.268995 6.011480 6.731372 2.410910 2.425609 9.149302 8.667120 6.907882 9.499912 1.408463 1.407726 0.000000 5.018174 7.953999 6.182761 2.119725 4.108549 2.160352 1.104512 3.459205 2.655945 2.716592 4.052424 4.573416 3.196587 2.954370 3.898249 2.577358 5.428927 5.829098 4.200446 6.167675 4.709697 3.666331 4.587183 0.000000 5.952218 6.612801 7.950466 2.100091 4.008058 2.158166 1.105192 2.689348 3.339177 4.053497 2.796756 3.916384 3.359664 2.746528 5.244153 4.199949 4.047379 4.892511 4.269537 4.928372 6.268161 5.406851 6.311028 1.783774 0.000000 2.683180 6.629256 6.624278 4.400262 6.539223 2.113363 3.511494 2.655669 1.097030 2.160856 4.021647 2.616472 4.444600 5.779948 2.711928 3.420944 4.990008 3.936055 5.837096 4.935959 4.091687 4.595869 4.842414 3.724596 4.193980 0.000000 7.017992 4.950274 9.511569 2.548024 3.856913 2.758027 2.660733 2.190257 4.071047 5.210500 1.094556 3.440064 2.950868 3.207677 6.507025 5.431535 2.156320 3.918612 3.700659 3.410078 7.691179 6.788365 7.787144 3.759356 2.455321 4.568401 0.000000 3.811238 4.948305 8.523075 5.234192 7.387096 2.780565 4.193656 2.191690 2.723360 4.037175 3.439703 1.094892 5.480606 6.517654 4.483970 5.276149 3.918646 2.154331 6.829065 3.410572 5.882695 6.514609 6.749573 4.693174 4.387681 2.077235 4.360700 0.000000 6.044162 7.168731 7.356861 2.185859 3.371204 2.747683 2.905367 3.353908 3.139251 3.669088 3.536597 4.471212 1.086766 3.284150 5.012816 3.441958 4.705840 5.446863 2.274432 5.525288 5.928499 4.648172 5.752641 3.507384 3.779573 3.728384 3.187536 4.883875 0.000000 8.059497 8.479025 8.433042 2.185463 2.169200 4.314423 2.862989 4.968139 5.324883 5.584350 4.589099 6.356867 3.290072 1.088086 6.883240 4.998964 5.728710 7.230968 3.246173 6.946752 7.565645 5.868774 7.097824 3.083706 2.703310 6.326168 3.658928 6.914517 4.279364 0.000000 5.003033 8.975588 4.947741 2.601863 4.030373 3.022613 2.676024 4.419101 2.797194 2.183821 5.084547 5.456776 2.643296 3.515809 3.417043 1.093495 6.468360 6.765141 3.565640 7.178599 3.917771 2.153982 3.407598 2.286731 3.740566 3.757123 4.754866 5.455875 2.650450 4.145136 0.000000 8.485839 2.926566 11.776967 5.023957 5.970394 4.715112 5.009933 3.464427 5.895215 7.251244 2.180533 3.918264 5.202058 5.523777 8.398707 7.718344 1.093552 3.445865 5.769658 2.176638 9.705292 9.112821 10.000065 6.092846 4.595067 6.015464 2.484946 5.012108 5.223599 5.850549 7.130315 0.000000 6.113968 2.924391 10.991960 6.785419 8.666878 4.727454 5.968369 3.464645 5.057022 6.457727 3.918030 2.179634 6.939627 7.911998 6.951571 7.604126 3.444932 1.093751 8.119409 2.177929 8.346370 8.905588 9.212963 6.713394 5.867328 4.427014 5.012224 2.483909 6.381077 8.284738 7.607006 4.345744 0.000000 8.705237 8.806576 8.760881 3.298084 2.176231 5.238363 4.724130 5.718961 5.824856 6.081708 5.318589 6.975167 2.240347 3.219479 7.429116 5.334204 6.268710 7.732502 1.087399 7.405836 8.067683 6.153446 7.486400 5.223444 5.330781 6.517200 4.506101 7.558750 2.801419 4.239064 4.286252 6.324132 8.741534 0.000000 2.870329 11.323686 2.925568 7.235983 9.009531 5.933682 6.413204 7.124541 4.694621 3.479111 8.425814 7.230040 7.413344 8.273422 2.178090 3.918326 9.594212 8.553504 8.521384 9.632473 1.092372 3.450373 2.184624 5.696979 7.204844 4.787965 8.651464 6.436841 6.957677 8.601277 5.010001 10.572379 8.855380 9.139076 0.000000 5.724069 11.389108 2.932523 4.875317 5.737028 5.314606 4.908196 6.776535 4.735554 3.472658 7.540643 7.666142 4.906570 5.394269 3.896412 2.177558 8.930192 9.035253 5.441754 9.580519 3.446984 1.093173 2.178179 4.135882 5.855015 5.543346 7.200461 7.444415 4.943916 5.812086 2.481463 9.603122 9.780296 5.942215 4.353221 0.000000 0.2892908 0.0992033 0.0757610 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= 253 253 254 254 254 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 15576 NPrTT= 77547 LenC2= 12742 LenP2D= 39419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.83D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 253 253 253 254 254 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2181.62750499486 -2181.70237084959 -0.074865854736 -2181.93987938082 -0.237508531225 -2181.93088571935 0.008993661467 -2181.98902858044 -0.058142861089 -2181.99629189577 -0.007263315326 -2181.99666526127 -0.000373365498 -2181.99672043760 -0.000055176330 -2181.99672616330 -0.000005725700 -2181.99688818646 -0.000162023163 -2181.99688791709 0.000000269370 -2181.99688837771 -0.000000460624 -2181.99688882637 -0.000000448661 -2181.99688885273 -0.000000026359 -2181.99688885417 -0.000000001439 -2181.99688885448 -0.000000000311 -2181.99688885445 0.000000000031 -2181.99688885444 0.000000000009 -2181.99688885 18 2.175901215553e+03 -9.433863748876e+03 2.930303351360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189092. IVT= 257742 IEndB= 257742 NGot= 4160749568 MDV= 3386654357 LenX= 3386654357 LenY= 3386575516 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24269686e+00 -9.69977333e-01 2.66140533e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 17 7 7 6 6 6 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 -0.016935761 -0.025788019 -0.024719182 -0.044189950 -0.010178113 0.004827562 0.042782884 0.009167058 -0.002886792 0.015284539 -0.045902338 -0.020120783 -0.025811234 0.028883976 0.001904394 0.039888873 0.004630517 -0.002077466 -0.005363728 0.003539334 -0.004973116 0.003800464 -0.000794992 0.002869115 -0.018217281 -0.004676827 -0.000814952 -0.027907188 -0.001358313 0.000234935 -0.004421719 0.005091685 0.007953342 -0.002116505 -0.005542385 -0.007795594 0.020289755 0.012388274 0.020247350 -0.022299963 -0.017374242 -0.022263404 0.023518121 0.017112257 0.014765322 0.012522727 0.008183655 0.005838913 -0.005570197 0.006774322 0.010434010 -0.003998471 -0.009470735 -0.009728645 0.003412391 0.033086181 0.021183502 0.028479840 0.006954911 -0.002816269 0.011758221 -0.005990413 -0.010056216 0.004519602 0.011406733 0.012356314 -0.030114837 -0.006279259 0.002120211 0.006581475 -0.006924826 0.002998881 -0.002875508 -0.003195544 -0.005397527 -0.005581366 -0.006090483 0.003896601 0.003339484 0.003504811 0.001736646 0.004033905 -0.002148305 -0.002906707 0.003361578 -0.000343701 0.000895677 -0.001596302 -0.003053411 -0.002489116 -0.004759037 0.000075097 0.002148339 -0.004550697 0.001516854 0.003017333 -0.004187606 -0.003620830 -0.002122610 0.000116411 0.005151183 0.002505544 0.002494886 -0.001982514 -0.003135490 0.004312196 0.003248402 0.002369875 0.045902338 0.014040311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2182.03413475448 -2182.03422824470 -0.000093490224 -2182.03422817305 0.000000071654 -2182.03430999741 -0.000081824360 -2182.03430789882 0.000002098589 -2182.03431078358 -0.000002884758 -2182.03431077461 0.000000008970 -2182.03431084003 -0.000000065420 -2182.03431084105 -0.000000001019 -2182.03431084123 -0.000000000184 -2182.03431084127 -0.000000000043 -2182.03431084133 -0.000000000055 -2182.03431084 12 2.174173883233e+03 -9.307713019288e+03 2.868058177577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189092. IVT= 257742 IEndB= 257742 NGot= 4160749568 MDV= 3386654357 LenX= 3386654357 LenY= 3386575516 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727585 -100.723072 -100.713492 -14.073025 -13.993142 -9.996728 -9.993942 -9.981671 -9.971829 -9.960789 -9.956464 -9.953789 -9.949941 -9.945446 -9.944464 -9.943529 -9.939638 -9.939353 -9.935818 -9.934742 -9.934352 -9.932417 -9.921743 -9.206562 -9.202037 -9.192495 -7.032275 -7.027920 -7.018699 -7.018246 -7.018196 -7.014074 -7.013577 -7.004601 -7.004115 -0.946163 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0.00272 0.04242 -0.20669 0.04646 0.12236 -0.04043 0.05207 -0.01384 0.00217 -0.07308 0.08835 -0.08465 -0.05104 -0.05255 0.05728 -0.02183 -0.01297 0.02959 0.01123 0.01046 0.00295 0.09771 -0.02645 0.00733 0.00977 -0.04143 0.00923 0.02647 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22401 0.97483 1.00984 1.09026 0.93129 1.80157 1.78366 1.80215 0.22729 0.22881 0.22776 0.90934 0.68016 0.91124 0.92791 0.60314 0.96873 0.74383 1.22402 0.97464 1.01030 1.08896 0.92788 1.78451 1.80094 1.80203 0.22868 0.22737 0.22788 0.69168 0.90117 0.90856 0.61200 0.92081 0.97088 0.74384 1.22401 0.97472 1.01020 1.09077 0.92739 1.78217 1.80284 1.80238 0.22882 0.22715 0.22779 0.66247 0.92615 0.91367 0.56253 0.95127 0.97252 1.15928 0.83101 0.83735 0.67996 1.10562 0.98157 0.98080 0.41845 0.09293 0.06145 1.15988 0.83028 0.89492 0.76777 0.86354 1.12706 0.89896 0.30022 0.29513 -0.05128 1.17438 0.81385 0.75107 0.41237 0.91353 0.86557 0.79874 -0.09327 -0.09032 0.10915 1.17425 0.81412 0.72457 0.75513 0.98019 0.79845 0.88129 0.27871 0.03225 0.14286 1.17436 0.81384 0.75150 0.47315 0.90234 0.91480 0.78143 -0.11545 -0.24190 0.22571 1.17435 0.81390 0.74710 0.60073 0.90143 0.91169 0.80286 0.01646 0.18747 0.22785 1.17434 0.81387 0.75291 0.41211 0.91156 0.90086 0.79484 -0.14625 -0.33782 0.20226 1.17437 0.81397 0.75202 0.57525 0.90817 0.94823 0.75766 -0.00185 0.19280 0.23853 1.17438 0.81398 0.75177 0.56381 0.92933 0.92201 0.76004 0.12797 0.09389 0.23504 1.17435 0.81426 0.76069 0.43912 0.85332 0.95927 0.79298 0.26250 0.07909 0.03096 1.17437 0.81438 0.77597 0.41128 0.84589 0.78687 0.95422 0.23185 0.10971 0.10071 1.17450 0.81377 0.74081 0.75385 0.93308 0.76289 0.83055 0.09770 -0.02969 0.25541 1.17438 0.81395 0.75454 0.56284 0.93055 0.92091 0.75973 0.07466 0.11673 0.23466 1.17437 0.81405 0.75205 0.53455 0.94006 0.90904 0.76972 0.12570 -0.01271 0.22594 1.17438 0.81405 0.75206 0.53326 0.90242 0.94473 0.77051 -0.04180 0.14839 0.22841 1.17438 0.81426 0.75988 0.51431 0.81888 0.87626 0.90633 0.25469 0.11564 0.12354 1.17451 0.81397 0.75118 0.65291 0.77660 0.93358 0.81988 -0.03995 -0.01273 0.24512 1.17434 0.81402 0.75049 0.53105 0.91388 0.92710 0.78837 0.05520 0.05974 0.21343 1.17436 0.81406 0.75158 0.53209 0.91049 0.93834 0.77344 0.02267 0.12055 0.22392 1.17450 0.81398 0.74973 0.66282 0.76557 0.94482 0.82352 -0.04561 -0.02721 0.24575 0.51243 0.20984 0.51182 0.22629 0.51261 0.24461 0.51461 0.22099 0.51559 0.24492 0.50910 0.20107 0.51180 0.23038 0.51386 0.20187 0.51107 0.22916 0.51120 0.23021 0.51345 0.23011 0.50664 0.20845 0.51003 0.22273 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl N N C C C 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 -0.045842 -0.046160 -0.030686 -0.148418 -0.086475 0.344919 -0.581814 0.320216 -0.383863 0.521334 -0.359161 -0.372213 -0.166552 -0.205238 -0.332863 -0.342932 -0.232751 -0.226417 -0.358153 -0.115060 -0.227617 -0.261514 -0.107891 0.277724 0.261892 0.242784 0.264401 0.239485 0.289829 0.257816 0.284272 0.259772 0.258587 0.256439 0.284916 0.267237 0.00000 3.76833077e-01 -8.82213414e-01 -3.54157304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9578 -2.2424 -0.9002 2.5992 -169.8741 -172.0630 -151.9186 -0.2021 2.1961 -2.6522 -5.2556 -7.4444 12.7000 -0.2021 2.1961 -2.6522 -56.1709 -29.2336 -19.6316 1.8404 67.1396 -13.7573 -28.5670 66.6872 -7.6291 4.0554 -12748.6204 -5095.0514 -407.6217 -634.3308 238.0381 -136.2187 -73.5810 216.3861 -50.7578 -2741.0665 -2154.7576 -752.2816 -4.1370 73.6617 -136.4493 0 -2182.0343108 3.392E-9 4.723E-6 -3.9073734,-5.5347303,9.4421037,-0.1502307,1.6327143,-1.9718128 C01 [X(C18H13Cl3N2)] 0.3768331 -0.8822134 -0.3541573 @ -0.000000985 -0.000001841 -0.000001370 0.000008491 0.000002564 -0.000005918 -0.000009863 -0.000000982 0.000004025 0.000006527 -0.000011664 0.000001822 0.000000539 0.000002444 -0.000005351 0.000011009 0.000007114 -0.000008342 0.000000052 -0.000000381 -0.000000940 -0.000009735 0.000006041 0.000002767 0.000003173 0.000002289 0.000003461 -0.000005001 -0.000008994 -0.000001306 0.000005166 -0.000004485 -0.000001431 -0.000006634 -0.000010734 -0.000002617 -0.000010446 0.000009271 0.000007318 -0.000004638 0.000004418 0.000007550 0.000009810 0.000006804 0.000000503 -0.000001949 0.000002623 0.000000041 0.000000838 -0.000001096 -0.000002717 0.000005440 0.000002703 -0.000003593 0.000003356 -0.000007040 0.000004536 -0.000010487 -0.000005215 -0.000001644 -0.000006522 -0.000002387 0.000001440 -0.000004139 -0.000001043 0.000002924 0.000014146 0.000006755 0.000002365 0.000002874 0.000001650 0.000000687 0.000000879 0.000000363 0.000001101 0.000001574 0.000002164 -0.000000006 0.000000823 -0.000000319 -0.000002451 -0.000000309 0.000001502 -0.000004312 0.000000757 -0.000000532 -0.000001615 -0.000000402 0.000000082 0.000001420 -0.000002195 -0.000000150 0.000002416 -0.000000990 -0.000002239 -0.000002192 0.000000131 -0.000001099 -0.000004215 -0.000002493 -0.000000948 0.000001627 0.000000885 0.000001520 0.000001123 0.000000318 0.000000841 0.000002894 350.56499999999977 AuxInfo=1/0/N:11,12,16,17,18,22,19,13,9,21,7,14,8,10,6,20,23,15,2,3,1,5,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:36ClClClNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s9;s8;s8;s4;s4s5;s1s10;s10;s11;s12;s5s13;s2s17s18;s15;s16;s3s21s22;s7;s7;s9;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000068824 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H13Cl3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.56499999999977 0 1 AuxInfo=1/0/N:11,12,16,17,18,22,19,13,9,21,7,14,8,10,6,20,23,15,2,3,1,5,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:36ClClClNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s9;s8;s8;s4;s4s5;s1s10;s10;s11;s12;s5s13;s2s17s18;s15;s16;s3s21s22;s7;s7;s9;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16616.inp" -scrdir="/scratch/" chk=000068824-Freq.chk nprocshared=8 mem=31GB #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 000068824 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 35 35 35 14 14 12 12 12 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 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000046 0.062611 0.019039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.037342e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2083.4466515998 280 640 280 93 93 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.56499999999977 AuxInfo=1/0/N:11,12,16,17,18,22,19,13,9,21,7,14,8,10,6,20,23,15,2,3,1,5,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:36ClClClNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s9;s8;s8;s4;s4s5;s1s10;s10;s11;s12;s5s13;s2s17s18;s15;s16;s3s21s22;s7;s7;s9;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.756175 0.000000 5.526946 13.105654 0.000000 6.432822 7.375324 7.451673 0.000000 8.572102 8.699489 8.617440 2.271812 0.000000 4.324491 6.150343 7.128844 2.529247 4.768238 0.000000 5.334126 6.970882 7.073363 1.488197 3.698854 1.524320 0.000000 5.073773 4.657208 8.554468 3.337615 5.358662 1.493186 2.575228 0.000000 3.099178 6.963298 6.142579 3.459862 5.632718 1.375898 2.536439 2.495241 0.000000 2.823618 8.436795 4.669846 3.901050 5.879194 2.577265 3.122602 3.914971 1.473981 0.000000 6.490130 4.105382 9.614067 3.279821 4.868679 2.535674 2.983030 1.424821 3.755822 5.083121 0.000000 4.763590 4.104006 9.076845 4.736152 6.770413 2.549449 3.850553 1.425954 2.991101 4.441357 2.439000 0.000000 6.661859 7.482451 7.549381 1.405035 2.303640 3.011283 2.597675 3.679181 3.670700 4.097193 3.604263 4.979224 0.000000 7.698706 8.153658 8.128429 1.395662 1.348537 3.848224 2.563194 4.524641 4.810824 5.108530 4.164815 5.946860 2.248681 0.000000 1.828582 9.255629 4.084737 5.309770 7.270670 3.777187 4.422595 4.959225 2.516655 1.425920 6.253604 5.161156 5.506396 6.482084 0.000000 4.122826 9.293642 4.102193 3.506260 5.103612 3.221229 3.171584 4.675517 2.560377 1.429024 5.584893 5.495046 3.630566 4.486247 2.417737 0.000000 7.425796 2.794021 10.947313 4.619085 5.946664 3.838480 4.371844 2.474271 4.944223 6.348002 1.410698 2.824725 4.828590 5.360751 7.427829 6.946338 0.000000 5.962692 2.794271 10.473273 5.751217 7.591912 3.845936 5.006706 2.473527 4.385542 5.841137 2.824428 1.408586 5.931767 6.845987 6.526030 6.871902 2.456392 0.000000 8.002702 8.302623 8.273541 2.233880 1.404958 4.356451 3.690288 4.920004 5.052087 5.347126 4.560275 6.250174 1.397523 2.187106 6.738742 4.641634 5.637671 7.082780 0.000000 7.183723 1.820902 11.316246 5.684330 7.220874 4.329444 5.197889 2.836307 5.177154 6.646923 2.426920 2.427243 5.849730 6.581589 7.525385 7.482351 1.407006 1.409367 6.802369 0.000000 2.760411 10.656148 2.784003 6.173691 7.919435 5.022553 5.421921 6.297335 3.828885 2.494820 7.540165 6.563779 6.343221 7.203838 1.405567 2.825969 8.764011 7.931482 7.436087 8.916558 0.000000 4.631151 10.690141 2.794317 4.681162 5.951342 4.608225 4.438736 6.070692 3.852731 2.485929 6.984912 6.832227 4.772139 5.440964 2.803398 1.408852 8.352537 8.222430 5.567206 8.879431 2.457808 0.000000 4.075060 11.289519 1.816474 5.885838 7.320845 5.333857 5.401292 6.744682 4.326297 2.853385 7.831635 7.268995 6.011480 6.731372 2.410910 2.425609 9.149302 8.667120 6.907882 9.499912 1.408463 1.407726 0.000000 5.018175 7.953999 6.182762 2.119724 4.108549 2.160352 1.104512 3.459204 2.655945 2.716592 4.052423 4.573416 3.196586 2.954370 3.898249 2.577358 5.428926 5.829099 4.200445 6.167674 4.709697 3.666331 4.587184 0.000000 5.952218 6.612801 7.950467 2.100091 4.008057 2.158166 1.105192 2.689348 3.339178 4.053497 2.796756 3.916384 3.359664 2.746528 5.244154 4.199949 4.047379 4.892512 4.269537 4.928371 6.268161 5.406851 6.311029 1.783774 0.000000 2.683180 6.629256 6.624279 4.400263 6.539223 2.113364 3.511495 2.655670 1.097030 2.160856 4.021647 2.616472 4.444600 5.779948 2.711928 3.420944 4.990008 3.936055 5.837095 4.935958 4.091687 4.595869 4.842414 3.724596 4.193981 0.000000 7.017992 4.950274 9.511570 2.548025 3.856913 2.758027 2.660733 2.190257 4.071047 5.210501 1.094556 3.440065 2.950868 3.207676 6.507025 5.431535 2.156321 3.918613 3.700659 3.410078 7.691180 6.788365 7.787145 3.759356 2.455322 4.568402 0.000000 3.811238 4.948306 8.523075 5.234192 7.387096 2.780565 4.193656 2.191690 2.723359 4.037175 3.439703 1.094892 5.480606 6.517654 4.483970 5.276148 3.918646 2.154331 6.829065 3.410572 5.882694 6.514608 6.749573 4.693173 4.387680 2.077235 4.360701 0.000000 6.044162 7.168731 7.356861 2.185859 3.371204 2.747683 2.905367 3.353908 3.139251 3.669088 3.536598 4.471212 1.086766 3.284150 5.012816 3.441958 4.705841 5.446863 2.274432 5.525288 5.928499 4.648172 5.752641 3.507383 3.779574 3.728385 3.187537 4.883875 0.000000 8.059496 8.479024 8.433042 2.185463 2.169200 4.314422 2.862989 4.968138 5.324883 5.584350 4.589099 6.356867 3.290072 1.088086 6.883239 4.998963 5.728710 7.230968 3.246173 6.946751 7.565645 5.868773 7.097824 3.083705 2.703310 6.326168 3.658927 6.914517 4.279364 0.000000 5.003032 8.975588 4.947741 2.601863 4.030373 3.022614 2.676024 4.419101 2.797194 2.183820 5.084547 5.456776 2.643296 3.515809 3.417043 1.093495 6.468360 6.765141 3.565640 7.178599 3.917770 2.153982 3.407598 2.286730 3.740566 3.757123 4.754867 5.455875 2.650450 4.145136 0.000000 8.485839 2.926567 11.776967 5.023957 5.970394 4.715111 5.009933 3.464427 5.895214 7.251244 2.180532 3.918264 5.202058 5.523776 8.398706 7.718343 1.093552 3.445865 5.769658 2.176638 9.705292 9.112820 10.000065 6.092845 4.595067 6.015464 2.484946 5.012109 5.223600 5.850548 7.130315 0.000000 6.113968 2.924392 10.991960 6.785420 8.666878 4.727454 5.968369 3.464646 5.057022 6.457727 3.918030 2.179635 6.939627 7.911997 6.951571 7.604126 3.444932 1.093751 8.119409 2.177930 8.346370 8.905587 9.212964 6.713394 5.867328 4.427013 5.012225 2.483910 6.381078 8.284738 7.607006 4.345745 0.000000 8.705238 8.806576 8.760882 3.298084 2.176231 5.238364 4.724131 5.718960 5.824856 6.081709 5.318589 6.975168 2.240348 3.219479 7.429117 5.334204 6.268711 7.732502 1.087400 7.405836 8.067684 6.153446 7.486401 5.223444 5.330781 6.517201 4.506101 7.558750 2.801419 4.239063 4.286253 6.324131 8.741535 0.000000 2.870329 11.323686 2.925567 7.235983 9.009531 5.933683 6.413204 7.124541 4.694621 3.479111 8.425814 7.230040 7.413344 8.273422 2.178090 3.918327 9.594212 8.553505 8.521383 9.632473 1.092372 3.450373 2.184624 5.696979 7.204845 4.787965 8.651465 6.436841 6.957677 8.601277 5.010001 10.572379 8.855381 9.139076 0.000000 5.724069 11.389109 2.932523 4.875317 5.737028 5.314606 4.908197 6.776535 4.735555 3.472659 7.540643 7.666142 4.906571 5.394269 3.896412 2.177559 8.930192 9.035253 5.441753 9.580519 3.446984 1.093174 2.178179 4.135882 5.855015 5.543346 7.200461 7.444415 4.943916 5.812086 2.481463 9.603122 9.780296 5.942215 4.353221 0.000000 C18H13Cl3N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.56499999999977 AuxInfo=1/0/N:11,12,16,17,18,22,19,13,9,21,7,14,8,10,6,20,23,15,2,3,1,5,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:36ClClClNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s9;s8;s8;s4;s4s5;s1s10;s10;s11;s12;s5s13;s2s17s18;s15;s16;s3s21s22;s7;s7;s9;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2892908 0.0992033 0.0757610 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= 15576 NPrTT= 77547 LenC2= 12742 LenP2D= 39419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.83D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 252 252 253 253 253 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2181.71221175527 -2181.75227757657 -0.040065821298 -2181.96588661089 -0.213609034322 -2181.94106768845 0.024818922440 -2182.02599656242 -0.084928873963 -2182.03362773568 -0.007631173262 -2182.03417660458 -0.000548868897 -2182.03427870603 -0.000102101456 -2182.03428859521 -0.000009889179 -2182.03429766538 -0.000009070168 -2182.03429740702 0.000000258355 -2182.03429777975 -0.000000372724 -2182.03429819565 -0.000000415899 -2182.03429824082 -0.000000045176 -2182.03429824322 -0.000000002396 -2182.03429824349 -0.000000000269 -2182.03429824354 -0.000000000048 -2182.03429824352 0.000000000021 -2182.03429824 18 2.174173961470e+03 -9.307713428416e+03 2.868058517102e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189548. IVT= 258198 IEndB= 258198 NGot= 4160749568 MDV= 3386653901 LenX= 3386653901 LenY= 3386575060 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= 39340 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784942290. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 1.12D+03 2.25D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.42D+02 2.51D+00. 108 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.14D+00 1.24D-01. 108 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.66D-03 4.41D-03. 98 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 3.63D-07 4.17D-05. 21 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 4.53D-11 4.33D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 6.01D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 554 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.773 -6.155 256.124 0.652 2.274 121.877 723.080 1.398 510.932 9.041 13.393 219.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2907.900S Sat Jun 3 20:48:12 2017 -100.72759 -100.72306 -100.71350 -14.07302 -13.99314 -9.99673 -9.99394 -9.98167 -9.97183 -9.96079 -9.95647 -9.95378 -9.94994 -9.94544 -9.94446 -9.94353 -9.93964 -9.93934 -9.93581 -9.93474 -9.93435 -9.93241 -9.92175 -9.20657 -9.20203 -9.19250 -7.03228 -7.02791 -7.01870 -7.01825 -7.01820 -7.01407 -7.01357 -7.00461 -7.00412 -0.94616 -0.84762 -0.83035 -0.82185 -0.81179 -0.78679 -0.77510 -0.75190 -0.71404 -0.70628 -0.70112 -0.69378 -0.67260 -0.65134 -0.59426 -0.58226 -0.57757 -0.55522 -0.55006 -0.53582 -0.52212 -0.50154 -0.48892 -0.47447 -0.45743 -0.45446 -0.43625 -0.43385 -0.43099 -0.41558 -0.41289 -0.40814 -0.40007 -0.39608 -0.39485 -0.38785 -0.37476 -0.37043 -0.36742 -0.36123 -0.35749 -0.34954 -0.33535 -0.33355 -0.32738 -0.31729 -0.30313 -0.29253 -0.28662 -0.27872 -0.27722 -0.25570 -0.25477 -0.24945 -0.24352 -0.22086 -0.21531 -0.21309 -0.10879 -0.07533 -0.06585 -0.05721 -0.05355 -0.03066 -0.02440 -0.02027 -0.01314 0.00841 0.05975 0.06907 0.07455 0.08400 0.09068 0.09808 0.10391 0.10742 0.11223 0.11966 0.12358 0.12870 0.13248 0.14102 0.15019 0.15055 0.15514 0.15701 0.16459 0.17010 0.17995 0.18931 0.19970 0.20657 0.21273 0.22521 0.23835 0.23919 0.25372 0.25788 0.26012 0.26448 0.26958 0.27919 0.28455 0.29103 0.29593 0.30441 0.30659 0.31266 0.31612 0.31827 0.32509 0.32823 0.33125 0.33514 0.33862 0.34501 0.34599 0.35868 0.36057 0.36983 0.37378 0.37793 0.38404 0.38679 0.39002 0.39264 0.39858 0.40133 0.40330 0.40973 0.41336 0.42657 0.43398 0.44489 0.45482 0.45853 0.46791 0.47557 0.48620 0.49523 0.50225 0.51228 0.51344 0.52138 0.52372 0.54385 0.54734 0.55145 0.56640 0.58804 0.59523 0.59834 0.60751 0.61934 0.62290 0.62827 0.63184 0.64353 0.66155 0.67254 0.68225 0.68381 0.68899 0.69966 0.70420 0.72515 0.74196 0.75186 0.75967 0.76822 0.77919 0.79007 0.80211 0.81996 0.83316 0.85443 0.87778 0.88866 0.90744 0.90949 0.93665 0.94607 0.95766 0.96219 0.97988 0.98441 1.01204 1.02111 1.03346 1.06479 1.06964 1.08567 1.09753 1.10852 1.11822 1.14533 1.16592 1.17807 1.21350 1.22012 1.24890 1.27336 1.31156 1.33795 1.34831 1.36872 1.44627 1.46792 1.48681 1.52109 5.85280 5.86315 5.86485 5.88347 5.88831 5.89197 5.89674 5.90000 5.91389 8.76619 8.80072 8.84677 22.24729 22.35536 22.40690 22.45254 22.46685 22.50419 22.54362 22.54817 22.56760 22.59647 22.61621 22.64705 22.66212 22.67649 22.68091 22.73856 22.75522 22.76766 31.44453 31.50796 217.66299 217.70279 217.75947 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl N N C C C 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 -0.045881 -0.046154 -0.030634 -0.148416 -0.086380 0.345005 -0.581888 0.320335 -0.383850 0.521542 -0.359165 -0.372268 -0.166543 -0.205365 -0.332790 -0.343125 -0.232708 -0.226397 -0.358156 -0.115157 -0.227720 -0.261449 -0.108004 0.277763 0.261889 0.242808 0.264363 0.239465 0.289815 0.257827 0.284307 0.259754 0.258581 0.256419 0.284947 0.267228 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl N N C C C C C C C C C C C C C C C C C C -0.045881 -0.046154 -0.030634 -0.148416 -0.086380 0.345005 -0.042236 0.320335 -0.141042 0.521542 -0.094802 -0.132802 0.123272 0.052463 -0.332790 -0.058818 0.027046 0.032184 -0.101737 -0.115157 0.057227 0.005779 -0.108004 0.00000 -3.06941148e-01 -9.26505239e-01 3.04938577e-01 4.13772508e+02 -6.15535072e+00 2.56124247e+02 6.52000920e-01 2.27360392e+00 1.21876861e+02 -6.5323 -0.0011 0.0005 0.0008 1.0192 4.6344 17.8582 21.8772 32.4922 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7516 21.7944 32.4599 38.6967 49.8566 58.9415 77.7795 110.5923 138.4279 153.3673 166.6863 177.4614 200.5066 208.5334 244.8673 261.7799 320.2117 321.0173 357.5725 377.1192 382.5003 404.3182 413.2158 438.1388 459.5852 477.5338 525.6445 554.6308 569.8499 607.9172 628.1685 630.5358 652.6995 665.7992 696.4113 716.3908 733.4279 737.4875 751.5515 774.3624 784.1367 824.2563 828.4027 833.7151 838.3977 847.1737 868.8514 877.9430 894.0057 954.0575 963.7205 966.6726 974.0443 995.1480 1001.8366 1025.0913 1043.3730 1053.6582 1079.3893 1089.2517 1106.5343 1121.9850 1144.4799 1198.4734 1206.7609 1216.1994 1217.5735 1244.2010 1263.0328 1278.3943 1295.2072 1305.4281 1324.9675 1331.9343 1356.0344 1364.6439 1381.0388 1387.8602 1402.2412 1450.2161 1457.3566 1466.6750 1483.4246 1496.4329 1551.7659 1571.3497 1586.9507 1597.0473 1630.0205 3000.8684 3053.3896 3120.5724 3144.4428 3151.2056 3157.8213 3171.1442 3175.4496 3178.9716 3184.4106 3225.9987 3229.1086 3253.5458 6.7877 10.1368 6.4882 7.2395 6.9822 4.5650 7.2162 7.7356 9.6959 8.0690 5.6506 9.0071 8.6673 9.2574 6.2733 5.6011 4.9847 3.3239 7.3841 6.8908 6.8332 3.3320 3.6063 4.4009 3.6670 5.5337 3.1594 4.1707 5.2410 3.3286 7.0986 6.5123 3.5345 5.8995 4.3848 4.0161 6.3951 1.3307 3.4810 1.3917 3.6275 1.5831 1.3274 1.8721 2.1122 1.3974 1.4000 6.0764 1.6116 1.3591 1.5345 1.3806 2.0512 4.1552 3.5340 3.7465 2.3513 1.8070 2.5613 2.5037 1.7601 1.3873 1.5415 1.1804 1.7665 1.6707 1.9420 1.6313 2.9569 1.4769 1.9308 1.3064 3.2813 3.5335 4.3074 1.9250 2.5835 3.8086 3.1991 2.3413 2.6150 3.7154 2.4137 1.1698 7.3504 6.8772 6.8732 6.0834 7.3356 1.0583 1.1040 1.0874 1.0884 1.0887 1.0889 1.0958 1.0969 1.0964 1.0940 1.0913 1.0972 1.1090 0.0013 0.0028 0.0040 0.0064 0.0102 0.0093 0.0257 0.0557 0.1095 0.1118 0.0925 0.1671 0.2053 0.2372 0.2216 0.2262 0.3011 0.2018 0.5563 0.5774 0.5890 0.3209 0.3628 0.4978 0.4563 0.7435 0.5143 0.7559 1.0027 0.7248 1.6503 1.5255 0.8872 1.5408 1.2529 1.2144 2.0268 0.4264 1.1584 0.4917 1.3141 0.6337 0.5367 0.7667 0.8747 0.5909 0.6227 2.7595 0.7589 0.7289 0.8397 0.7601 1.1466 2.4244 2.0898 2.3195 1.5081 1.1820 1.7582 1.7502 1.2698 1.0290 1.1896 0.9989 1.5156 1.4560 1.6963 1.4879 2.7792 1.4221 1.9084 1.3117 3.3939 3.6934 4.6667 2.1121 2.9031 4.3223 3.7062 2.9012 3.2723 4.7089 3.1294 1.5434 10.4283 10.0048 10.1985 9.1418 11.4834 5.6148 6.0642 6.2391 6.3402 6.3696 6.3976 6.4926 6.5169 6.5284 6.5362 6.6916 6.7404 6.9165 2.2835 0.3133 0.6270 0.9504 0.0494 0.0586 0.0392 0.2836 0.3189 0.3887 0.0232 0.4327 1.4556 0.1513 2.2517 0.1196 1.9033 9.2618 12.2988 1.9331 12.8432 4.1827 1.9216 0.7941 6.8749 5.1616 9.9178 18.1793 2.3847 11.1646 0.3464 18.4432 13.0821 8.0330 7.5276 6.9281 14.0816 19.1111 1.4928 84.6647 13.2819 12.1537 4.7215 60.5285 48.5683 2.3663 19.8660 18.3259 15.0129 0.8694 3.4899 1.2186 2.6799 46.1788 30.6465 39.0026 4.8144 29.3771 75.6345 37.0059 10.4126 4.6897 7.1682 0.4679 40.0426 7.9536 4.6359 16.6081 12.2704 7.5371 9.8362 0.9128 2.2267 17.5985 0.7124 21.1068 5.7821 16.2310 3.2358 19.7504 76.8469 10.0244 119.6727 17.0366 26.5341 6.8567 20.5085 62.8841 4.3297 20.4403 13.6855 9.3550 3.4481 1.9856 0.8126 4.1528 1.7829 1.6193 0.5134 3.4462 0.6392 1.2859 17 17 17 7 7 6 6 6 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 0.00 -0.01 0.11 -0.03 0.04 -0.02 -0.04 -0.08 -0.07 0.06 0.02 0.02 0.39 0.01 0.08 -0.04 0.01 -0.02 -0.06 0.01 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