Gaussian 09 GINC-KIMIK2032 CBGUSER 000226189 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 317.1046999999998 0 1 AuxInfo=1/0/N:9,21,22,20,18,19,13,14,12,11,10,17,5,7,16,6,15,8,2,1,4,3/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:43ClClONCC3C3C3CC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s5;s6;s3;s4s11;s7;s7;s1s8;s2s10;s15s16;s13;s14;s18s19;s4;s4;s5;s9;s9;s9;s10;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20864.inp" -scrdir="/scratch/" chk=000226189.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226189 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 35 35 16 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 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 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 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 R39 R40 R41 R42 R43 R44 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 21 21 21 22 22 22 15 16 8 11 12 21 22 6 7 9 23 8 10 13 14 15 24 25 26 16 27 12 28 29 30 31 18 32 19 33 17 17 34 20 35 20 36 37 38 39 40 41 42 43 1.7148 1.7236 1.3795 1.4678 1.4976 1.4933 1.4926 1.5151 1.5171 1.532 1.1302 1.4141 1.3993 1.4056 1.401 1.4048 1.097 1.0959 1.0966 1.3977 1.0926 1.5351 1.0996 1.1035 1.1107 1.1119 1.3959 1.09 1.3989 1.0881 1.396 1.396 1.0911 1.3994 1.0888 1.3971 1.0887 1.0877 1.1024 1.0998 1.102 1.1024 1.0996 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 8 12 12 21 6 6 6 7 7 9 5 5 8 5 5 13 3 3 6 5 5 5 24 24 25 6 6 16 3 3 3 12 12 28 4 4 4 11 11 30 7 7 18 7 7 19 1 1 8 2 2 10 15 15 16 13 13 20 14 14 20 18 18 19 4 4 4 38 38 39 4 4 4 41 41 42 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 22 22 22 11 21 22 22 7 9 23 9 23 23 8 10 10 13 14 14 6 15 15 24 25 26 25 26 26 16 27 27 12 28 29 28 29 29 11 30 31 30 31 31 18 32 32 19 33 33 8 17 17 10 17 17 16 34 34 20 35 35 20 36 36 19 37 37 38 39 40 39 40 40 41 42 43 42 43 43 116.5094 110.9122 111.0576 110.4218 109.7162 110.2698 108.0421 113.9067 107.576 107.1048 119.8525 121.6112 118.536 118.2853 122.3817 119.3306 117.4285 121.7901 120.534 110.9088 112.4386 110.8995 107.6349 107.5749 107.1629 119.7854 119.9078 120.3055 104.3564 111.8587 104.4837 113.3985 112.5951 109.7068 106.6307 111.1478 114.3055 109.3438 109.8973 105.4868 120.2979 119.8807 119.8203 120.1929 120.4384 119.3685 119.7155 119.3302 120.9487 118.8855 118.7084 122.4059 117.7827 120.9471 121.2678 120.1815 119.8683 119.9501 120.3082 119.7253 119.9665 119.6878 120.1082 120.2039 109.4114 114.921 108.6593 108.0832 107.1602 108.3328 108.8694 115.0187 109.0054 108.1955 106.9001 108.5523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 11 11 8 8 8 21 21 21 22 22 22 12 12 12 22 22 22 12 12 12 21 21 21 7 7 9 9 23 23 6 6 9 9 23 23 6 6 6 7 7 7 23 23 23 5 5 10 10 5 5 8 8 5 5 14 14 5 5 13 13 3 3 6 6 6 6 27 27 3 3 3 28 28 28 29 29 29 7 7 32 32 7 7 33 33 1 1 8 8 2 2 10 10 13 13 35 35 14 14 36 36 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 11 11 11 12 12 12 12 12 12 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 6 15 12 28 29 11 30 31 11 30 31 38 39 40 38 39 40 41 42 43 41 42 43 8 10 8 10 8 10 13 14 13 14 13 14 24 25 26 24 25 26 24 25 26 3 15 3 15 16 27 16 27 18 32 18 32 19 33 19 33 1 17 1 17 2 17 2 17 4 30 31 4 30 31 4 30 31 20 35 20 35 20 36 20 36 16 34 16 34 15 34 15 34 19 37 19 37 18 37 18 37 -117.652 68.0353 -136.392 -13.4114 105.2009 -91.8547 149.054 29.7892 144.9577 25.8664 -93.3984 55.2461 -66.5312 171.9369 178.7992 57.0219 -64.51 -177.7699 60.6509 -61.4971 58.7612 -62.818 175.034 -122.8678 56.9499 110.886 -69.2963 -5.8609 173.9568 81.8719 -97.5555 -153.9747 26.598 -35.427 145.1456 177.9771 57.4041 -62.5584 54.1221 -66.4508 173.5866 -64.6944 174.7326 54.7701 5.4586 179.8465 -174.3646 0.0233 179.455 -0.9671 -0.725 178.8529 -179.7551 -0.1376 -0.3098 179.3077 179.8304 -0.3276 0.4089 -179.7492 -4.3293 174.8066 -178.4681 0.6679 -179.3751 0.7793 1.0486 -178.7969 171.7123 -68.0287 47.3132 49.7401 169.9992 -74.6589 -75.5729 44.6861 160.028 0.0248 179.9475 -179.5929 0.3298 -0.2247 179.855 179.9317 0.0114 178.5131 -0.9205 -0.6262 179.9402 -179.9399 -0.5082 -0.0941 179.3376 0.1627 -179.9383 -179.7599 0.1391 -0.0632 -179.9621 179.8569 -0.042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 258 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 43 43 43 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= 16653 NPrTT= 82333 LenC2= 14026 LenP2D= 42924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.48D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00317 0.00364 0.00391 0.00466 0.00469 0.00555 0.00769 0.01424 0.01448 0.01875 0.01922 0.02021 0.02036 0.02082 0.02086 0.02098 0.02104 0.02106 0.02109 0.02116 0.02117 0.02125 0.02130 0.02131 0.02142 0.02347 0.03212 0.04152 0.04750 0.05258 0.05431 0.05476 0.05605 0.05792 0.05933 0.06548 0.06824 0.06873 0.07250 0.07303 0.08814 0.11278 0.12642 0.13595 0.15017 0.15825 0.15903 0.15998 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16022 0.16030 0.16055 0.16161 0.16266 0.17096 0.17827 0.18484 0.18939 0.18995 0.19747 0.22001 0.22007 0.23504 0.23544 0.24398 0.24555 0.24957 0.25005 0.25117 0.25336 0.26549 0.27518 0.29235 0.29368 0.30615 0.30870 0.31317 0.31801 0.32448 0.32583 0.33170 0.33264 0.33417 0.33442 0.33459 0.33484 0.33573 0.33649 0.33672 0.33717 0.34012 0.34090 0.34176 0.34264 0.34538 0.34678 0.34818 0.34956 0.34997 0.35089 0.35141 0.35296 0.38113 0.41542 0.41784 0.42228 0.43003 0.45121 0.45315 0.45771 0.45886 0.46105 0.46239 0.46882 0.49384 0.51961 RFO step: Lambda=-4.14121284D-08. 1 2 3 0.00188585 0.00000171 0.00000000 0.00000092 0.00000009 0.00000009 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 R39 R40 R41 R42 R43 R44 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.44646 3.44609 2.65582 2.82256 2.79862 2.79310 2.78983 2.90293 2.90409 2.93105 2.09114 2.69258 2.67676 2.68585 2.67732 2.68071 2.08819 2.08874 2.08698 2.65302 2.06752 2.89954 2.08847 2.09047 2.08800 2.10891 2.66491 2.07362 2.67492 2.06957 2.65702 2.66151 2.06414 2.67540 2.07106 2.66810 2.07133 2.07065 2.08541 2.11534 2.08743 2.08846 2.11539 2.08665 2.03458 1.97372 1.98039 1.95477 1.94357 1.91417 1.85314 1.99336 1.87848 1.87407 2.09792 2.10303 2.08193 2.07054 2.14826 2.06438 2.08541 2.11993 2.07509 1.93491 1.95032 1.92483 1.89294 1.88586 1.87267 2.09227 2.08799 2.10283 1.86082 1.91371 1.90290 1.94733 1.93078 1.90742 1.92458 1.90247 1.97314 1.89255 1.89861 1.87022 2.11344 2.07956 2.09018 2.10875 2.09720 2.07719 2.08710 2.05992 2.13587 2.08332 2.06679 2.13304 2.04794 2.11286 2.12225 2.09624 2.09204 2.09490 2.10008 2.08903 2.09407 2.08346 2.09956 2.10016 1.92858 1.97040 1.91253 1.88110 1.88066 1.88793 1.91072 1.98190 1.91778 1.88066 1.88269 1.88725 -1.89552 1.32659 -2.75187 -0.64124 1.44637 -1.42980 2.77767 0.69982 2.60232 0.52662 -1.55124 0.93071 -1.17732 3.00046 -3.08833 1.08682 -1.01858 -3.03772 1.14296 -0.97309 0.98479 -1.11772 3.04941 -2.32707 0.84110 1.73246 -1.38255 -0.28722 2.88096 1.15681 -1.98248 -2.94639 0.19750 -0.86755 2.27634 -3.10559 1.06372 -1.01765 0.98210 -1.13177 3.07005 -1.09924 3.07007 0.98871 0.09871 -3.12132 -3.06914 -0.00599 3.10314 -0.05278 -0.01211 3.11516 -3.14078 0.00024 -0.00138 3.13964 3.13939 -0.01142 0.00009 3.13246 -0.03425 3.08062 -3.09579 0.01908 -3.13268 0.01845 0.02337 -3.10870 3.10932 -1.09212 0.93625 1.02031 3.10206 -1.15275 -1.10711 0.97463 3.00301 0.00250 -3.13866 -3.13852 0.00351 0.00007 3.14009 -3.13240 0.00762 3.10207 -0.02247 -0.01319 -3.13773 -3.13796 -0.01351 -0.00581 3.11864 -0.00228 3.14111 3.13887 -0.00092 0.00102 3.14081 -3.13900 0.00079 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00001 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 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0.00034 0.00034 -0.00137 -0.00137 -0.00139 -0.00139 -0.00134 -0.00134 -0.00003 -0.00006 -0.00007 0.00001 -0.00003 -0.00004 -0.00003 -0.00006 -0.00007 -0.00022 0.00013 -0.00021 0.00014 0.00001 0.00000 0.00000 -0.00001 -0.00013 -0.00008 -0.00012 -0.00008 0.00011 0.00022 0.00011 0.00022 0.00015 0.00018 -0.00020 -0.00017 0.00005 -0.00012 0.00006 -0.00010 -0.00054 -0.00039 -0.00039 -0.00061 -0.00046 -0.00047 -0.00045 -0.00030 -0.00031 0.00006 0.00006 0.00001 0.00002 -0.00003 0.00001 -0.00014 -0.00011 0.00009 0.00006 0.00006 0.00003 -0.00008 -0.00004 0.00009 0.00012 0.00002 0.00000 0.00002 -0.00001 -0.00004 -0.00002 -0.00007 -0.00005 0.00011 0.00023 0.00002 -0.00005 0.00033 0.00010 0.00012 -0.00008 -0.00001 -0.00001 0.00007 -0.00002 0.00000 0.00000 -0.00003 -0.00005 -0.00002 -0.00002 -0.00003 -0.00006 -0.00002 -0.00010 0.00000 0.00000 -0.00002 -0.00008 -0.00006 -0.00001 -0.00001 -0.00003 -0.00001 -0.00006 -0.00003 -0.00002 -0.00002 -0.00006 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00021 -0.00011 0.00000 -0.00018 -0.00005 -0.00004 0.00005 0.00007 0.00000 -0.00004 0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00008 -0.00003 -0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00007 -0.00010 0.00003 0.00007 0.00033 0.00011 -0.00007 -0.00021 -0.00003 -0.00012 -0.00041 0.00005 -0.00006 0.00028 0.00010 0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00007 0.00009 -0.00009 -0.00009 0.00018 -0.00016 0.00006 0.00011 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00001 -0.00001 -0.00004 0.00008 0.00004 0.00000 -0.00002 -0.00004 0.00002 0.00001 0.00003 -0.00018 -0.00050 0.00085 0.00085 0.00073 -0.00028 -0.00041 -0.00049 0.00007 -0.00006 -0.00014 -0.00074 -0.00064 -0.00069 -0.00099 -0.00090 -0.00095 -0.00008 -0.00009 -0.00009 0.00023 0.00022 0.00022 0.00045 0.00052 0.00043 0.00050 0.00046 0.00053 -0.00239 -0.00260 -0.00243 -0.00264 -0.00243 -0.00264 0.00053 0.00053 0.00047 0.00057 0.00057 0.00052 0.00055 0.00055 0.00049 -0.00025 0.00006 -0.00031 0.00000 -0.00006 -0.00004 0.00001 0.00002 -0.00030 -0.00028 -0.00010 -0.00008 0.00027 0.00037 0.00006 0.00016 0.00031 0.00033 -0.00001 0.00002 0.00010 -0.00002 0.00009 -0.00004 -0.00080 -0.00081 -0.00052 -0.00102 -0.00103 -0.00074 -0.00070 -0.00071 -0.00042 0.00007 0.00005 0.00005 0.00002 0.00002 0.00004 -0.00008 -0.00006 -0.00001 -0.00003 -0.00003 -0.00006 -0.00009 -0.00007 0.00003 0.00006 0.00001 -0.00004 0.00003 -0.00002 -0.00006 0.00000 -0.00008 -0.00003 3.44657 3.44632 2.65584 2.82251 2.79895 2.79320 2.78995 2.90285 2.90408 2.93104 2.09121 2.69256 2.67676 2.68585 2.67729 2.68065 2.08818 2.08871 2.08695 2.65296 2.06751 2.89945 2.08847 2.09047 2.08798 2.10882 2.66486 2.07361 2.67491 2.06953 2.65701 2.66145 2.06411 2.67538 2.07104 2.66804 2.07132 2.07064 2.08541 2.11531 2.08742 2.08846 2.11535 2.08662 2.03437 1.97361 1.98039 1.95459 1.94352 1.91413 1.85320 1.99343 1.87849 1.87404 2.09794 2.10299 2.08195 2.07052 2.14828 2.06438 2.08538 2.12001 2.07507 1.93489 1.95032 1.92479 1.89295 1.88584 1.87274 2.09216 2.08803 2.10290 1.86115 1.91382 1.90284 1.94711 1.93075 1.90730 1.92417 1.90251 1.97308 1.89283 1.89872 1.87029 2.11344 2.07955 2.09020 2.10875 2.09722 2.07719 2.08708 2.05985 2.13596 2.08323 2.06670 2.13322 2.04778 2.11292 2.12236 2.09625 2.09204 2.09490 2.10009 2.08902 2.09408 2.08347 2.09956 2.10016 1.92851 1.97041 1.91252 1.88106 1.88074 1.88797 1.91072 1.98188 1.91775 1.88068 1.88270 1.88728 -1.89570 1.32609 -2.75103 -0.64039 1.44710 -1.43009 2.77726 0.69933 2.60239 0.52655 -1.55138 0.92997 -1.17797 2.99976 -3.08932 1.08593 -1.01953 -3.03780 1.14288 -0.97318 0.98502 -1.11750 3.04963 -2.32661 0.84162 1.73289 -1.38205 -0.28675 2.88148 1.15442 -1.98509 -2.94883 0.19485 -0.86998 2.27370 -3.10506 1.06424 -1.01718 0.98268 -1.13120 3.07056 -1.09869 3.07062 0.98920 0.09846 -3.12126 -3.06945 -0.00599 3.10309 -0.05281 -0.01210 3.11518 -3.14109 -0.00004 -0.00148 3.13956 3.13966 -0.01105 0.00015 3.13263 -0.03394 3.08094 -3.09580 0.01909 -3.13257 0.01842 0.02345 -3.10874 3.10852 -1.09293 0.93573 1.01930 3.10103 -1.15349 -1.10781 0.97392 3.00259 0.00256 -3.13861 -3.13848 0.00353 0.00009 3.14014 -3.13249 0.00756 3.10207 -0.02251 -0.01322 -3.13779 -3.13805 -0.01358 -0.00578 3.11870 -0.00227 3.14107 3.13890 -0.00094 0.00096 3.14081 -3.13908 0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.009356 0.001886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.229199e-07 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 R39 R40 R41 R42 R43 R44 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 21 21 21 22 22 22 15 16 8 11 12 21 22 6 7 9 23 8 10 13 14 15 24 25 26 16 27 12 28 29 30 31 18 32 19 33 17 17 34 20 35 20 36 37 38 39 40 41 42 43 1.8238 1.8236 1.4054 1.4936 1.481 1.478 1.4763 1.5362 1.5368 1.551 1.1066 1.4249 1.4165 1.4213 1.4168 1.4186 1.105 1.1053 1.1044 1.4039 1.0941 1.5344 1.1052 1.1062 1.1049 1.116 1.4102 1.0973 1.4155 1.0952 1.406 1.4084 1.0923 1.4158 1.096 1.4119 1.0961 1.0957 1.1036 1.1194 1.1046 1.1052 1.1194 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 8 12 12 21 6 6 6 7 7 9 5 5 8 5 5 13 3 3 6 5 5 5 24 24 25 6 6 16 3 3 3 12 12 28 4 4 4 11 11 30 7 7 18 7 7 19 1 1 8 2 2 10 15 15 16 13 13 20 14 14 20 18 18 19 4 4 4 38 38 39 4 4 4 41 41 42 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 22 22 22 11 21 22 22 7 9 23 9 23 23 8 10 10 13 14 14 6 15 15 24 25 26 25 26 26 16 27 27 12 28 29 28 29 29 11 30 31 30 31 31 18 32 32 19 33 33 8 17 17 10 17 17 16 34 34 20 35 35 20 36 36 19 37 37 38 39 40 39 40 40 41 42 43 42 43 43 116.573 113.0859 113.4678 112.0003 111.3585 109.6739 106.1774 114.211 107.6292 107.3764 120.2021 120.4948 119.2858 118.6333 123.0861 118.2805 119.485 121.4633 118.8942 110.8623 111.7451 110.2847 108.4572 108.0516 107.2962 119.878 119.6333 120.4836 106.6174 109.6475 109.0284 111.5737 110.6254 109.2869 110.2703 109.0033 113.0527 108.435 108.7826 107.1558 121.0914 119.1501 119.7585 120.8226 120.1608 119.0145 119.5822 118.0246 122.3762 119.3652 118.4185 122.2142 117.3383 121.0581 121.5962 120.1058 119.8652 120.029 120.3258 119.6927 119.9815 119.3737 120.2958 120.3304 110.4994 112.8957 109.5797 107.7789 107.7537 108.1704 109.4762 113.5544 109.8809 107.7541 107.87 108.1314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 11 11 8 8 8 21 21 21 22 22 22 12 12 12 22 22 22 12 12 12 21 21 21 7 7 9 9 23 23 6 6 9 9 23 23 6 6 6 7 7 7 23 23 23 5 5 10 10 5 5 8 8 5 5 14 14 5 5 13 13 3 3 6 6 6 6 27 27 3 3 3 28 28 28 29 29 29 7 7 32 32 7 7 33 33 1 1 8 8 2 2 10 10 13 13 35 35 14 14 36 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 11 11 11 12 12 12 12 12 12 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 6 15 12 28 29 11 30 31 11 30 31 38 39 40 38 39 40 41 42 43 41 42 43 8 10 8 10 8 10 13 14 13 14 13 14 24 25 26 24 25 26 24 25 26 3 15 3 15 16 27 16 27 18 32 18 32 19 33 19 33 1 17 1 17 2 17 2 17 4 30 31 4 30 31 4 30 31 20 35 20 35 20 36 20 36 16 34 16 34 15 34 15 34 19 37 19 37 18 37 18 -108.6053 76.0078 -157.6708 -36.7405 82.8712 -81.9217 159.149 40.0967 149.1022 30.1729 -88.8794 53.3258 -67.4556 171.9134 -176.9481 62.2704 -58.3605 -174.0483 65.487 -55.7542 56.4241 -64.0406 174.7182 -133.3312 48.1917 99.2628 -79.2143 -16.4563 165.0666 66.2804 -113.5879 -168.816 11.3157 -49.7068 130.4249 -177.9372 60.9466 -58.307 56.2704 -64.8458 175.9007 -62.9816 175.9023 56.6487 5.6558 -178.8384 -175.8488 -0.3429 177.797 -3.0238 -0.6939 178.4853 -179.9537 0.0136 -0.0789 179.8883 179.8741 -0.6543 0.0053 179.4769 -1.9623 176.5063 -177.3757 1.093 -179.4891 1.0568 1.3388 -178.1153 178.1507 -62.5741 53.6434 58.4597 177.7349 -66.0477 -63.4327 55.8425 172.0599 0.143 -179.832 -179.8241 0.2009 0.0043 179.9141 -179.4733 0.4365 177.7358 -1.2875 -0.7556 -179.7789 -179.7919 -0.7742 -0.3328 178.6849 -0.1309 179.9723 179.8441 -0.0527 0.0583 179.955 -179.8513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 317.1046999999998 AuxInfo=1/0/N:9,21,22,20,18,19,13,14,12,11,10,17,5,7,16,6,15,8,2,1,4,3/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:43ClClONCC3C3C3CC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s5;s6;s3;s4s11;s7;s7;s1s8;s2s10;s15s16;s13;s14;s18s19;s4;s4;s5;s9;s9;s9;s10;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.371867 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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 O 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 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74381 1.22405 0.97449 1.00939 1.08818 0.92454 1.78627 1.80363 1.79918 0.22791 0.22657 0.22760 0.72169 0.94190 0.87808 0.59122 0.93322 0.88446 0.74381 1.22405 0.97434 1.00984 1.08699 0.92508 1.79632 1.79024 1.80252 0.22745 0.22782 0.22749 0.84600 0.77007 0.91893 0.80717 0.67175 0.96178 1.13224 0.85947 0.93437 0.91148 1.08854 1.13825 1.23371 0.24737 0.30965 0.42196 1.15952 0.83081 0.84121 0.75467 0.88971 0.88820 1.19512 0.08637 0.03634 0.41851 1.17422 0.81398 0.71514 0.68560 0.90301 0.88156 0.87542 0.12855 0.14964 0.06161 1.17438 0.81377 0.75729 0.39155 0.89362 0.91233 0.79052 -0.18673 -0.15304 0.11566 1.17439 0.81389 0.75611 0.38996 0.90989 0.78630 0.89702 -0.23082 0.15014 -0.13880 1.17433 0.81381 0.76347 0.30211 0.89440 0.81785 0.86055 0.03822 -0.01669 0.12269 1.17422 0.81426 0.72540 0.70466 0.92891 0.93143 0.86281 0.24536 0.22737 0.13559 1.17430 0.81391 0.74718 0.53597 0.93459 0.90139 0.81014 0.22206 -0.02948 0.22879 1.17448 0.81400 0.75363 0.62169 0.73028 0.96763 0.87133 0.05268 0.21705 0.12235 1.17436 0.81415 0.73564 0.63222 0.79493 0.94558 0.88467 0.03047 0.19158 0.16563 1.17436 0.81401 0.75251 0.54228 0.94395 0.78936 0.89752 0.19230 0.21105 0.10112 1.17433 0.81400 0.75007 0.54231 0.92320 0.79782 0.91791 0.01656 0.25657 0.19745 1.17430 0.81382 0.74320 0.66634 0.80896 0.96287 0.84887 0.00919 0.06282 0.20658 1.17434 0.81392 0.74820 0.64477 0.88656 0.85366 0.86531 0.02069 -0.03945 0.21478 1.17431 0.81401 0.74671 0.52650 0.88758 0.93297 0.82263 0.02449 0.14343 0.19322 1.17439 0.81410 0.75575 0.51346 0.92202 0.78478 0.91428 -0.04743 0.23061 0.16956 1.17438 0.81409 0.75426 0.52221 0.94114 0.78262 0.89884 0.14679 0.19904 0.02661 1.17438 0.81414 0.75492 0.52372 0.93485 0.78898 0.89929 0.08279 0.21020 0.06344 1.17429 0.81431 0.73555 0.68691 0.91458 0.82911 0.93483 0.20201 0.11886 0.22117 1.17430 0.81433 0.73618 0.68246 0.89686 0.84885 0.93120 0.19025 0.14152 0.21488 0.50165 0.24042 0.51315 0.25177 0.51697 0.26681 0.51431 0.25553 0.51290 0.21601 0.51635 0.24922 0.51742 0.25008 0.51325 0.26337 0.50977 0.26227 0.51846 0.23099 0.52099 0.24541 0.50934 0.21540 0.51968 0.25215 0.52005 0.25217 0.51977 0.24827 0.51444 0.25772 0.51547 0.28272 0.51454 0.25639 0.51432 0.26151 0.51637 0.28302 0.51497 0.25420 1.2745 -1.4302 0.3688 1.9508 -131.1599 -148.1204 -142.8550 1.2733 -4.1622 2.3345 9.5519 -7.4086 -2.1432 1.2733 -4.1622 2.3345 -51.1465 -75.0532 -20.8581 10.5821 -47.8000 -20.9378 -41.6438 -33.8316 -20.5566 -4.7951 -8003.0167 -3716.2554 -938.0471 10.9995 22.6000 -23.7062 -45.7156 96.7727 -0.6924 -2083.8934 -1609.5655 -755.9099 79.0074 59.3174 41.3570 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 0 0 0 0 0 0 0 317.1046999999998 AuxInfo=1/0/N:9,21,22,20,18,19,13,14,12,11,10,17,5,7,16,6,15,8,2,1,4,3/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:43ClClONCC3C3C3CC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s5;s6;s3;s4s11;s7;s7;s1s8;s2s10;s15s16;s13;s14;s18s19;s4;s4;s5;s9;s9;s9;s10;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548054 0.000000 3.077308 6.040229 0.000000 4.864816 9.251240 3.751908 0.000000 5.372907 5.351462 2.893965 6.036410 0.000000 4.131491 4.118359 2.444704 5.939094 1.536162 0.000000 6.458775 5.561227 4.124982 7.408653 1.536777 2.537923 0.000000 2.809444 4.636583 1.405400 4.892371 2.567520 1.424851 3.727551 0.000000 6.125421 5.841204 3.727446 6.130305 1.551047 2.523859 2.592771 3.453953 0.000000 4.626175 2.794167 3.732429 7.177740 2.564103 1.416481 3.021825 2.451767 3.266222 0.000000 3.381781 6.889830 1.493635 2.474282 3.774423 3.475628 5.198665 2.466608 4.069535 4.706075 0.000000 3.995140 8.246861 2.428179 1.480966 4.914251 4.779079 6.199078 3.704049 5.313168 6.068708 1.534372 0.000000 6.495132 5.908500 4.335720 7.767829 2.544623 3.143365 1.421292 4.044107 3.894189 3.606148 5.634932 6.417307 0.000000 7.697536 5.944685 5.424480 8.537659 2.597321 3.612478 1.416777 4.941197 2.966076 3.729776 6.361316 7.425510 2.436272 0.000000 1.823790 4.083703 2.463468 5.410980 3.861903 2.448642 4.877820 1.418569 4.652427 2.803206 3.222650 4.350620 5.071312 6.022832 0.000000 4.080325 1.823594 4.216817 7.497907 3.851955 2.441043 4.369525 2.812992 4.502244 1.403918 5.105791 6.444537 4.740204 5.090101 2.404037 0.000000 2.777197 2.784550 3.758719 6.743362 4.396506 2.860669 5.172458 2.474943 5.110174 2.462261 4.526952 5.738419 5.398420 6.119074 1.406033 1.408408 0.000000 7.731922 6.574022 5.718040 9.121449 3.855420 4.446822 2.465532 5.393036 5.051201 4.642358 7.035599 7.757400 1.410212 2.821070 6.311199 5.701835 6.478767 0.000000 8.770681 6.606577 6.586379 9.790547 3.892569 4.792457 2.462933 6.098365 4.377161 4.740164 7.634370 8.615210 2.815681 1.415507 7.102002 5.997347 7.093115 2.441059 0.000000 8.792117 6.902363 6.716399 10.057067 4.390296 5.138096 2.854328 6.293690 5.252144 5.133292 7.931549 8.767040 2.448668 2.452613 7.232470 6.271927 7.256804 1.415759 1.411897 0.000000 4.553258 9.349593 4.436560 1.478045 6.943162 6.551884 8.363365 5.347809 7.046835 7.634160 3.176387 2.468702 8.707059 9.517893 5.490862 7.691892 6.738359 10.081524 10.794846 11.054415 0.000000 6.167735 10.612599 4.854212 1.476313 6.980094 7.096665 8.244585 6.125483 7.073041 8.409707 3.743405 2.472677 8.523654 9.351996 6.748276 8.829916 8.113379 9.808022 10.541219 10.753024 2.449278 0.000000 5.222648 6.199518 2.346195 5.283389 1.106586 2.128744 2.148552 2.587594 2.157651 3.419986 3.213319 4.105142 2.735801 3.338059 3.996628 4.562885 4.828827 4.091111 4.519349 4.826227 6.316149 6.097937 0.000000 7.068255 6.843004 4.427394 6.487006 2.201722 3.493426 2.837791 4.389265 1.105025 4.262426 4.687792 5.741266 4.128100 2.930201 5.666829 5.555623 6.185414 5.140484 4.239890 5.192159 7.553916 7.242078 2.523217 0.000000 6.509915 5.295981 4.496241 6.993442 2.213085 2.800548 2.916732 3.915171 1.105312 3.042985 4.859555 6.216381 4.293950 2.916787 4.901052 4.233786 5.061919 5.312760 4.277314 5.311800 7.783555 8.021849 3.095328 1.793370 0.000000 5.668769 6.098757 3.384676 5.277347 2.193881 2.756597 3.536779 3.268329 1.104381 3.634691 3.344441 4.634696 4.714905 4.061096 4.396114 4.652832 5.005744 5.972238 5.473103 6.294658 6.132729 6.283667 2.472449 1.788032 1.779669 0.000000 5.719474 2.925634 4.615502 8.040349 2.762881 2.176231 2.768658 3.443495 3.284037 1.094086 5.578386 6.941815 3.495812 3.075765 3.897005 2.174033 3.449258 4.305854 3.971780 4.512696 8.585557 9.220354 3.786751 4.141028 2.811897 3.906883 0.000000 2.810341 6.565075 2.135979 2.741124 4.368460 3.740436 5.827889 2.605013 4.556047 4.743159 1.105172 2.196075 6.312065 6.946039 2.890346 4.867968 4.107900 7.715215 8.246447 8.588268 2.912831 4.185012 4.026755 5.314818 5.158358 3.740953 5.693143 0.000000 4.349451 7.115394 2.128876 2.766754 3.473936 3.526121 4.954925 2.917630 3.391009 4.770550 1.106229 2.184916 5.621964 5.958490 3.885218 5.379985 5.046059 7.014401 7.291123 7.753395 3.683402 3.889528 2.960735 3.883355 4.227965 2.539828 5.493325 1.803545 0.000000 4.819692 8.690450 2.665632 2.116547 4.744519 4.920181 5.886542 4.057304 5.200934 6.298303 2.155781 1.104921 6.034587 7.094276 4.946996 6.867746 6.322374 7.311049 8.212636 8.313921 3.384214 2.525388 3.778314 5.445064 6.208713 4.661214 7.068328 3.090752 2.473984 0.000000 3.469646 8.218758 2.599658 2.175553 5.381204 5.027870 6.563319 3.789619 6.012923 6.236816 2.168499 1.115985 6.576887 7.879553 4.176115 6.442008 5.574453 7.872915 8.995001 8.998852 2.646639 3.018832 4.594023 6.527973 6.871313 5.422210 7.182799 2.565383 3.093343 1.787097 0.000000 5.740418 5.982711 3.678126 7.129421 2.720392 3.013905 2.177964 3.541195 4.233496 3.689613 5.072653 5.712043 1.097314 3.430425 4.515067 4.637147 5.018864 2.174610 3.912992 3.441396 8.017226 7.873870 2.598311 4.581958 4.775590 4.851740 3.889903 5.760742 5.246868 5.352081 5.735668 0.000000 7.979549 6.064209 5.715201 8.572213 2.826580 3.858746 2.183070 5.206592 2.587480 3.923306 6.442041 7.598772 3.435883 1.095168 6.280940 5.276818 6.343341 3.916072 2.169530 3.436587 9.537245 9.415604 3.657302 2.451435 2.287618 3.670996 3.215541 6.960540 5.890260 7.323592 8.167811 4.344732 0.000000 2.905900 2.927132 4.641695 7.328628 5.488799 3.952910 6.229465 3.464286 6.165134 3.454576 5.295152 6.410721 6.384139 7.146085 2.180529 2.188321 1.092297 7.395176 8.064792 8.181690 7.120535 8.721453 5.898931 7.250198 6.064810 6.007824 4.354039 4.724709 5.898199 7.091851 6.130395 5.965473 7.365726 0.000000 8.011176 7.110060 6.178595 9.558200 4.719088 5.160595 3.454537 5.926401 6.021695 5.364735 7.563049 8.142898 2.174638 3.917005 6.740235 6.271367 6.925877 1.095957 3.436191 2.181392 10.491328 10.184903 4.811364 6.132738 6.336346 6.881314 5.132789 8.251730 7.662938 7.670883 8.130777 2.500606 5.012020 7.766857 0.000000 9.730718 7.163268 7.562358 10.671263 4.772731 5.684394 3.451062 7.038843 4.994357 5.514534 8.533998 9.555137 3.911762 2.177659 8.019156 6.743861 7.924921 3.436622 1.096101 2.177522 11.686159 11.414149 5.450673 4.750620 4.740064 6.097317 4.628163 9.120147 8.109277 9.151548 9.989761 5.009075 2.489665 8.873888 4.345495 0.000000 9.762114 7.641689 7.760576 11.100950 5.485959 6.196214 3.950070 7.335867 6.318225 6.106808 9.000824 9.795151 3.442706 3.446814 8.221327 7.172390 8.181839 2.184076 2.180964 1.095743 12.107476 11.757947 5.898322 6.208076 6.333011 7.372761 5.437880 9.662614 8.837182 9.310364 9.993091 4.347408 4.340460 9.059698 2.516984 2.512977 0.000000 3.779451 8.441176 4.080402 2.131869 6.546416 5.966100 8.000297 4.742865 6.633709 6.919172 2.858145 2.687265 8.402300 9.132743 4.706438 6.852749 5.860763 9.794317 10.432749 10.735280 1.103554 3.407706 6.069486 7.271867 7.255573 5.706762 7.896715 2.237769 3.438681 3.750145 2.815224 7.747368 9.121817 6.183132 10.244137 11.310153 11.800391 0.000000 4.548533 9.740665 4.809816 2.173715 7.524769 7.052715 8.869030 5.750437 7.815374 8.122611 3.787209 2.839622 9.048999 10.104193 5.763654 8.090000 7.025207 10.384999 11.321823 11.454824 1.119388 2.776245 6.845162 8.344759 8.574785 6.973762 9.119716 3.558328 4.484750 3.695902 2.583080 8.256421 10.224686 7.316697 10.687071 12.263882 12.478796 1.795898 0.000000 5.514186 10.150657 5.412586 2.121107 7.751154 7.421789 9.208393 6.283993 7.680023 8.478960 4.051161 3.412691 9.643363 10.294338 6.425676 8.539929 7.612866 11.027089 11.605937 11.944370 1.104622 2.688548 7.149853 8.129661 8.385629 6.696093 9.399398 3.742211 4.351766 4.216194 3.715559 9.004403 10.226769 7.963970 11.480131 12.454042 13.008268 1.783659 1.801225 0.000000 6.900320 11.330227 5.765671 2.118695 7.799977 7.917401 9.116730 6.963639 7.724060 9.193203 4.516094 3.416684 9.491004 10.160014 7.529260 9.583363 8.854372 10.790844 11.389042 11.682072 2.671522 1.105166 6.973228 7.863920 8.626878 6.854359 9.994816 4.801877 4.541697 3.570470 3.982065 8.886861 10.134269 9.420930 11.211819 12.219381 12.699625 3.674187 3.090341 2.434319 0.000000 6.277137 11.045216 5.218254 2.180233 7.548061 7.590731 8.731952 6.527395 7.829401 8.902719 4.306355 2.838834 8.840685 9.919150 7.056345 9.254602 8.447282 10.079101 11.042806 11.121519 2.799488 1.119414 6.612955 8.027198 8.798570 7.108598 9.755876 4.735754 4.663393 2.846512 2.988672 8.088663 10.087242 8.995017 10.342280 11.966165 12.092541 3.816205 2.661797 3.143335 1.796932 0.000000 6.661235 10.718795 4.840040 2.123085 6.611501 6.961643 7.784858 6.162779 6.669772 8.330688 3.865520 2.701370 8.078285 8.828113 6.989867 8.917440 8.351838 9.310803 9.973503 10.197081 3.402466 1.104207 5.670406 6.686350 7.678420 5.968476 9.048834 4.538263 3.799117 2.310586 3.420261 7.500759 8.892369 9.066958 9.707926 10.815981 11.178482 4.236576 3.801974 3.673338 1.785946 1.800466 0.000000 0.2755021 0.1375421 0.1023000 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= 264 264 264 264 264 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 82333 LenC2= 13884 LenP2D= 42302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.18D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1746.86834726653 -1746.97898229424 -0.110635027708 -1747.22017375037 -0.241191456136 -1747.22366525228 -0.003491501906 -1747.26428604987 -0.040620797591 -1747.26545783322 -0.001171783354 -1747.26551543542 -0.000057602194 -1747.26555655663 -0.000041121214 -1747.26576307997 -0.000206523335 -1747.26576243643 0.000000643532 -1747.26576363019 -0.000001193756 -1747.26576391819 -0.000000288001 -1747.26576395299 -0.000000034800 -1747.26576395400 -0.000000001004 -1747.26576395410 -0.000000000100 -1747.26576395417 -0.000000000075 -1747.26576395 16 1.741476089157e+03 -8.200168570500e+03 2.666488979380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.01417502e-01 -5.62665833e-01 1.45100143e-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 37 38 39 40 41 42 43 17 17 8 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 1 1 1 1 1 1 1 1 0.043472873 0.008472354 -0.022789326 -0.027591381 0.038405554 0.002927595 -0.003772251 -0.002918118 -0.007076043 0.006361825 -0.005152828 -0.020066888 0.011005905 -0.013288838 -0.001032647 0.006235648 0.000685843 -0.002213207 0.007879672 -0.001981199 0.003823045 -0.011365600 -0.001739926 -0.000055247 -0.000207985 -0.001817552 0.005785203 -0.005370868 -0.000754337 0.002871549 0.000738981 -0.013793255 -0.006903079 0.005155581 -0.002182436 0.013530553 0.003844557 -0.000706558 -0.003020899 -0.002131013 0.002499388 0.004620359 -0.032274514 -0.000565818 0.014867792 0.012883138 -0.022500247 -0.000100299 0.003006449 0.004216862 -0.001244595 0.001291954 -0.003739817 -0.009773053 -0.009058968 0.002063522 0.004422820 -0.008376424 -0.002466702 -0.005210543 -0.003764997 -0.001984719 0.017054017 -0.002155972 0.001717509 0.016312243 -0.009512143 0.011879703 0.001914169 -0.002026301 -0.004993055 0.001203455 -0.003159770 0.004723788 0.001900384 0.004970267 0.001651102 0.001771330 -0.001259400 0.001034337 -0.000201945 0.002424541 0.001785501 -0.000349144 0.008039370 -0.000890600 0.003265111 0.002490858 0.001974360 0.004415818 0.001935990 0.002198639 0.002050815 0.004605024 -0.000541231 -0.000709884 -0.000472254 0.000919611 0.004868701 0.000391364 0.001230307 -0.000519396 0.000288417 -0.002120863 -0.004539124 -0.004749439 0.000624606 0.001868169 -0.004631930 -0.001513978 -0.002769814 -0.000400368 0.000664966 -0.000403318 0.000998829 -0.001484159 -0.010476015 0.002263498 -0.000042918 0.000606565 0.002297982 0.000499215 0.000292271 0.000965750 0.001411621 -0.010403202 -0.001266897 -0.001479632 -0.000514298 0.043472873 0.008852477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1747.28656136872 -1747.28656933233 -0.000007963613 -1747.28656919662 0.000000135709 -1747.28656938494 -0.000000188322 -1747.28656939678 -0.000000011833 -1747.28656939830 -0.000000001520 -1747.28656939839 -0.000000000091 -1747.28656939833 0.000000000062 -1747.28656940 8 1.740410882946e+03 -8.104850519696e+03 2.619406015275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -100.714972 -100.706877 -18.788580 -13.995288 -9.979844 -9.979304 -9.975795 -9.952582 -9.936243 -9.934097 -9.924290 -9.923583 -9.921832 -9.917386 -9.914111 -9.913025 -9.907289 -9.906632 -9.906033 -9.905332 -9.903501 -9.895670 -9.193818 -9.185868 -7.019698 -7.011719 -7.005922 -7.005356 -6.997840 -6.997528 -0.965906 -0.839883 -0.826733 -0.793903 -0.783794 -0.762620 -0.726932 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0.306171 0.315514 0.316868 0.326966 0.335100 0.340184 0.342503 0.344091 0.348110 0.352421 0.362283 0.363710 0.366427 0.369661 0.378777 0.380509 0.387906 0.389533 0.394567 0.396270 0.403011 0.406151 0.412252 0.416495 0.421436 0.431129 0.434693 0.445826 0.454065 0.458825 0.463284 0.473413 0.481262 0.488284 0.493378 0.512330 0.519841 0.523053 0.530384 0.558951 0.575671 0.581370 0.608927 0.616179 0.619532 0.626721 0.632838 0.637873 0.648313 0.652844 0.669904 0.686334 0.696457 0.701626 0.720744 0.728953 0.751585 0.780886 0.787138 0.797208 0.822160 0.828074 0.843534 0.875450 0.892181 0.904462 0.913430 0.921115 0.924691 0.930646 0.933619 0.954125 0.957959 0.969885 0.977472 0.994355 1.009024 1.020059 1.029408 1.044463 1.064388 1.066338 1.078660 1.087038 1.093650 1.112543 1.116351 1.122488 1.131926 1.144959 1.164693 1.166660 1.186404 1.195953 1.213858 1.220040 1.248285 1.262218 1.274723 1.326006 1.352173 1.385272 1.414837 1.456280 1.479868 1.498992 1.770464 5.869883 5.880973 5.900522 5.907091 5.908016 5.933061 8.782782 8.862111 22.259106 22.366675 22.496495 22.516038 22.548201 22.551723 22.557734 22.582843 22.588784 22.610208 22.636512 22.646928 22.673627 22.676881 22.689711 22.716087 22.774511 22.782336 31.511472 41.561727 217.678630 217.774377 137.016895 137.016881 29.116890 22.050502 15.955127 15.955034 15.956055 15.958403 15.954238 15.953765 15.953129 15.957759 15.956928 15.955322 15.958001 15.957781 15.955685 15.955669 15.956263 15.954611 15.954580 15.956394 21.398374 21.398142 20.479212 20.479013 20.497568 20.498012 20.497643 20.497646 2.490304 1.752995 1.889927 2.579574 1.600737 2.054493 1.879753 1.721710 1.802771 1.600467 1.806721 1.759510 1.420122 1.467022 1.646767 1.600242 1.530761 1.687445 1.421464 1.494115 1.483299 1.186721 1.188901 1.425869 1.244940 1.336823 1.371526 1.271146 1.422878 1.535854 1.414724 1.110357 1.202318 1.259581 1.217159 1.366097 1.664864 1.394785 1.073472 1.309277 1.342600 1.229850 1.152218 1.259998 1.390980 1.676670 1.322173 1.585042 1.511674 1.450586 2.317433 2.359555 2.117268 2.128884 1.489444 1.137128 1.479793 1.739260 1.675872 1.528204 1.723399 2.163767 1.707296 1.645766 2.741353 1.946469 1.413980 1.444804 1.335069 1.652099 1.206825 1.387355 1.252943 1.208758 1.284365 1.156906 1.168320 1.414137 1.187257 1.240888 1.293447 1.304912 1.108181 1.310314 1.410550 1.236175 1.239407 1.123301 1.211704 1.390004 1.412325 1.453065 1.243553 1.326186 1.553184 1.221055 1.304888 1.709486 1.328908 1.451332 1.258898 1.228299 1.351789 1.420171 1.326652 1.436700 1.402721 1.365566 1.324987 1.500593 1.411957 1.402036 1.436006 1.552664 1.506285 1.690477 1.757084 1.561417 1.820711 1.655777 2.092865 1.967741 1.938082 2.075911 1.781298 2.183245 2.045547 2.071641 1.698546 2.105534 1.895282 1.997692 1.986892 2.026316 1.921970 1.947612 2.008946 1.978743 2.029171 1.836052 2.060681 2.004927 2.093077 1.750235 2.328423 2.114914 1.982975 2.251515 2.125611 2.424862 2.005881 3.062815 2.049993 2.139117 2.356115 2.740191 2.174455 2.689159 2.695848 2.438689 2.581303 2.277146 3.047629 2.858848 2.895565 2.897023 2.667969 2.386848 2.521891 2.458241 2.557556 2.693310 2.556966 2.743955 2.673083 2.910062 3.007994 2.898007 2.903187 2.864304 2.923184 2.902013 2.964192 2.818644 2.953004 2.972690 2.996381 2.983455 2.641065 3.040043 2.957832 2.766453 2.851428 2.710442 2.632700 2.639279 3.060257 2.632978 2.777903 3.045872 2.780271 3.155802 2.808466 3.149170 2.850890 2.730948 2.856414 2.772756 2.676524 2.785359 2.852926 2.924926 3.320594 3.028803 3.047385 3.572073 2.916940 5.382994 16.518617 16.516063 16.546806 16.568757 16.556140 16.511282 34.841222 34.900037 57.408292 57.405114 57.398932 57.404664 57.396567 57.410581 57.406964 57.406563 57.397381 57.397194 57.389192 57.398822 57.397247 57.397962 57.400170 57.388344 57.382071 57.385318 80.072506 105.841446 561.894593 562.000824 1.740410882946D+03 PT5160.500S Fri Dec 8 21:54:12 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O 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 H H H H H H H H 0.013793 -0.011647 -0.277050 -0.100463 -0.388730 0.490644 0.491912 0.229258 -0.750005 -0.338844 -0.325122 -0.369235 -0.418457 -0.390218 -0.296957 -0.182785 -0.265840 -0.231522 -0.259961 -0.246709 -0.631620 -0.630848 0.257927 0.235079 0.216221 0.230163 0.271094 0.234426 0.232497 0.223382 0.227960 0.250555 0.233606 0.275264 0.228173 0.227784 0.231958 0.227835 0.201802 0.229063 0.224172 0.200614 0.230830 0.00000 -9.97930 -9.97579 -9.95258 -9.93624 -9.93410 -9.92429 -9.92358 -9.92183 -9.91739 -9.91411 -9.91303 -9.90729 -9.90663 -9.90603 -9.90533 -9.90350 -9.89567 -9.19382 -9.18587 -7.01970 -7.01172 -7.00592 -7.00536 -6.99784 -6.99753 -0.96591 -0.83988 -0.82673 -0.79390 -0.78379 -0.76262 -0.72693 -0.70000 -0.68192 -0.67457 -0.66049 -0.65336 -0.63941 -0.59560 -0.59083 -0.55689 -0.54428 -0.54081 -0.52449 -0.51173 -0.48438 -0.46930 -0.45948 -0.43902 -0.43256 -0.41841 -0.41380 -0.40898 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9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 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 O 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 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74384 1.22401 0.97477 1.01000 1.08964 0.92734 1.78616 1.80258 1.79861 0.22866 0.22716 0.22805 0.71119 0.92298 0.86605 0.65579 0.94207 0.89822 0.74383 1.22402 0.97467 1.01021 1.08884 0.92842 1.79399 1.79111 1.80239 0.22803 0.22820 0.22779 0.81135 0.77529 0.91388 0.79909 0.73919 0.97425 1.13231 0.85943 0.93793 0.91850 1.07200 1.16753 1.19422 0.24983 0.34717 0.40286 1.15936 0.83101 0.82992 0.71808 0.92009 0.89643 1.19940 0.10293 0.03231 0.40256 1.17426 0.81398 0.71686 0.67938 0.89862 0.86853 0.87793 0.10409 0.12332 0.08626 1.17442 0.81382 0.75565 0.42424 0.88621 0.90268 0.78486 -0.17143 -0.13055 0.13320 1.17442 0.81392 0.75369 0.42649 0.88753 0.76966 0.91552 -0.16167 0.19936 -0.22827 1.17437 0.81385 0.76136 0.33183 0.87015 0.82790 0.85173 0.03808 -0.02411 0.13548 1.17425 0.81427 0.72363 0.71824 0.92505 0.92657 0.85370 0.25041 0.22725 0.13456 1.17433 0.81394 0.74894 0.54656 0.93569 0.89289 0.80272 0.22149 -0.02763 0.23092 1.17449 0.81402 0.75082 0.62513 0.75213 0.96326 0.84624 0.06370 0.16451 0.12489 1.17433 0.81419 0.73444 0.62533 0.81551 0.93843 0.88009 0.04854 0.17354 0.16094 1.17438 0.81403 0.75138 0.55866 0.92303 0.77101 0.91965 0.15103 0.22322 0.10339 1.17438 0.81402 0.74921 0.56757 0.90455 0.77420 0.93842 0.02391 0.25108 0.21693 1.17447 0.81383 0.74022 0.71729 0.77465 0.93909 0.82839 0.03753 0.01612 0.20889 1.17448 0.81394 0.74570 0.67863 0.84569 0.84268 0.85051 0.00202 -0.04528 0.20612 1.17434 0.81403 0.74928 0.53944 0.87578 0.94029 0.81461 0.01731 0.15413 0.19026 1.17442 0.81413 0.75532 0.52752 0.90340 0.76245 0.93773 -0.01788 0.23070 0.14354 1.17441 0.81412 0.75418 0.53132 0.91811 0.76330 0.92202 0.11651 0.23358 0.01314 1.17442 0.81416 0.75481 0.53839 0.92197 0.76797 0.91295 0.11772 0.24028 0.00020 1.17430 0.81434 0.73460 0.68886 0.89063 0.84798 0.93539 0.17436 0.13112 0.22269 1.17431 0.81436 0.73503 0.68407 0.90899 0.82964 0.93282 0.19866 0.11975 0.21817 0.50910 0.22942 0.51026 0.25803 0.51148 0.26818 0.51195 0.26018 0.50955 0.21064 0.51558 0.26316 0.51529 0.26461 0.51462 0.26513 0.50958 0.27616 0.51548 0.24199 0.51807 0.23881 0.50697 0.21215 0.51606 0.25804 0.51629 0.25968 0.51588 0.25564 0.51492 0.26128 0.50844 0.29701 0.51314 0.26123 0.51300 0.26416 0.50930 0.29878 0.51394 0.25786 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 37 38 39 40 41 42 43 Cl Cl O 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 H H H H H H H H -0.037114 -0.054541 -0.281772 -0.092099 -0.343226 0.426887 0.449359 0.219337 -0.747910 -0.339855 -0.279194 -0.365340 -0.389788 -0.414272 -0.250475 -0.114493 -0.269471 -0.231332 -0.240685 -0.242876 -0.614279 -0.615799 0.261482 0.231707 0.220332 0.227871 0.279814 0.221253 0.220109 0.220246 0.214263 0.242533 0.243121 0.280875 0.225894 0.224029 0.228484 0.223796 0.194548 0.225623 0.222840 0.191917 0.228202 0.00000 5.24490918e-01 -7.96143256e-01 3.85149569e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3331 -2.0236 0.9790 2.6135 -130.2190 -149.8854 -143.4229 2.7499 -0.8961 0.3526 10.9568 -8.7096 -2.2471 2.7499 -0.8961 0.3526 -7.1362 -101.7071 5.3852 18.8361 -83.7767 2.6676 -40.7747 -43.7357 -3.5752 2.4441 -8275.8989 -4098.4916 -939.0340 125.7898 29.6175 21.3776 92.4531 25.2560 156.0329 -2184.7124 -1638.1040 -836.6057 85.6544 17.5001 63.8076 0 -1747.2865694 8.568E-9 1.387E-5 8.1460799,-6.4753824,-1.6706976,2.0444744,-0.666231,0.2621571 C01 [X(C18H21Cl2N1O1)] 0.5244909 -0.7961433 0.3851496 @ 0.000008354 0.000001497 -0.000003837 -0.000010039 0.000008427 0.000006128 -0.000012823 -0.000009513 0.000011107 0.000011041 0.000008408 0.000031785 -0.000007911 0.000012821 0.000008609 -0.000002056 -0.000015503 0.000002601 -0.000011073 0.000012093 -0.000002695 0.000032438 0.000014942 -0.000020707 -0.000001059 0.000015688 -0.000004585 -0.000024765 0.000022539 0.000010432 0.000005792 0.000017270 -0.000016816 -0.000041092 0.000007437 -0.000027122 -0.000005347 0.000007686 -0.000004796 0.000010267 -0.000014609 0.000003986 -0.000051292 -0.000023267 0.000027752 0.000037189 -0.000066208 -0.000004362 0.000008075 0.000046127 -0.000008873 0.000007063 0.000000983 0.000010297 0.000002357 -0.000004394 -0.000010025 0.000004412 0.000000430 0.000011057 0.000011407 0.000002894 -0.000018319 0.000016596 -0.000003155 -0.000016154 0.000010638 -0.000020434 0.000000960 0.000003639 0.000001290 -0.000000454 0.000003625 -0.000008504 -0.000000471 -0.000006311 -0.000004497 -0.000004440 0.000002698 -0.000002470 0.000000606 0.000008754 -0.000005202 0.000006244 0.000001797 -0.000001434 -0.000002903 -0.000002339 0.000000951 -0.000014976 -0.000004399 -0.000004429 0.000013239 -0.000004816 0.000000729 0.000002421 -0.000001237 0.000001757 -0.000006552 -0.000004803 -0.000008616 0.000005375 -0.000000225 -0.000000140 0.000006090 0.000004478 -0.000001456 -0.000001153 0.000004237 -0.000000238 0.000003898 -0.000006657 0.000001884 -0.000003580 -0.000001558 0.000004324 0.000008663 -0.000000752 0.000003441 -0.000001676 0.000002413 -0.000003558 -0.000002369 -0.000001953 0.000000788 0.000007577 0.000005237 0.000003221 -0.000001963 317.1046999999998 AuxInfo=1/0/N:9,21,22,20,18,19,13,14,12,11,10,17,5,7,16,6,15,8,2,1,4,3/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:43ClClONCC3C3C3CC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s5;s6;s3;s4s11;s7;s7;s1s8;s2s10;s15s16;s13;s14;s18s19;s4;s4;s5;s9;s9;s9;s10;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000226189 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H21Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.1046999999998 0 1 AuxInfo=1/0/N:9,21,22,20,18,19,13,14,12,11,10,17,5,7,16,6,15,8,2,1,4,3/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:43ClClONCC3C3C3CC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s5;s6;s3;s4s11;s7;s7;s1s8;s2s10;s15s16;s13;s14;s18s19;s4;s4;s5;s9;s9;s9;s10;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19181.inp" -scrdir="/scratch/" chk=000226189-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 000226189 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 35 35 16 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 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 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 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| 0.000226 0.000047 0.093611 0.026247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.797788e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1997.7471477537 278 636 278 89 89 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 43 43 43 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 0 0 0 0 0 0 0 317.1046999999998 AuxInfo=1/0/N:9,21,22,20,18,19,13,14,12,11,10,17,5,7,16,6,15,8,2,1,4,3/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:43ClClONCC3C3C3CC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s5;s6;s3;s4s11;s7;s7;s1s8;s2s10;s15s16;s13;s14;s18s19;s4;s4;s5;s9;s9;s9;s10;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548053 0.000000 3.077307 6.040228 0.000000 4.864815 9.251239 3.751908 0.000000 5.372907 5.351461 2.893965 6.036410 0.000000 4.131491 4.118359 2.444703 5.939094 1.536162 0.000000 6.458775 5.561226 4.124981 7.408652 1.536777 2.537923 0.000000 2.809444 4.636582 1.405400 4.892371 2.567519 1.424850 3.727550 0.000000 6.125421 5.841203 3.727446 6.130304 1.551047 2.523859 2.592770 3.453952 0.000000 4.626175 2.794167 3.732428 7.177739 2.564102 1.416481 3.021825 2.451766 3.266222 0.000000 3.381781 6.889829 1.493636 2.474281 3.774423 3.475629 5.198665 2.466608 4.069534 4.706075 0.000000 3.995139 8.246861 2.428180 1.480965 4.914251 4.779079 6.199078 3.704050 5.313168 6.068708 1.534372 0.000000 6.495132 5.908499 4.335720 7.767829 2.544623 3.143365 1.421292 4.044107 3.894189 3.606149 5.634933 6.417307 0.000000 7.697536 5.944684 5.424480 8.537659 2.597322 3.612478 1.416778 4.941197 2.966076 3.729776 6.361317 7.425510 2.436272 0.000000 1.823790 4.083702 2.463467 5.410979 3.861902 2.448641 4.877819 1.418569 4.652426 2.803205 3.222650 4.350619 5.071312 6.022832 0.000000 4.080326 1.823593 4.216816 7.497907 3.851954 2.441042 4.369525 2.812992 4.502243 1.403918 5.105791 6.444537 4.740204 5.090100 2.404038 0.000000 2.777197 2.784549 3.758718 6.743361 4.396505 2.860668 5.172457 2.474942 5.110173 2.462261 4.526952 5.738419 5.398421 6.119074 1.406034 1.408409 0.000000 7.731922 6.574022 5.718040 9.121449 3.855420 4.446822 2.465533 5.393036 5.051202 4.642359 7.035599 7.757400 1.410212 2.821070 6.311199 5.701835 6.478768 0.000000 8.770681 6.606577 6.586379 9.790547 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6.132738 6.336346 6.881314 5.132790 8.251730 7.662939 7.670883 8.130777 2.500607 5.012021 7.766858 0.000000 9.730717 7.163267 7.562358 10.671262 4.772732 5.684393 3.451063 7.038843 4.994358 5.514534 8.533998 9.555137 3.911762 2.177659 8.019156 6.743860 7.924921 3.436621 1.096101 2.177522 11.686159 11.414148 5.450673 4.750620 4.740064 6.097317 4.628163 9.120147 8.109277 9.151548 9.989761 5.009075 2.489665 8.873888 4.345495 0.000000 9.762114 7.641689 7.760575 11.100949 5.485959 6.196214 3.950071 7.335866 6.318226 6.106808 9.000824 9.795151 3.442706 3.446814 8.221327 7.172390 8.181839 2.184075 2.180965 1.095743 12.107476 11.757946 5.898322 6.208076 6.333011 7.372760 5.437881 9.662614 8.837182 9.310363 9.993091 4.347408 4.340461 9.059699 2.516983 2.512978 0.000000 3.779452 8.441175 4.080403 2.131869 6.546416 5.966100 8.000297 4.742866 6.633708 6.919172 2.858145 2.687264 8.402301 9.132743 4.706438 6.852749 5.860763 9.794318 10.432750 10.735280 1.103554 3.407705 6.069487 7.271867 7.255573 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8.854372 10.790845 11.389042 11.682072 2.671522 1.105166 6.973229 7.863920 8.626879 6.854360 9.994816 4.801878 4.541697 3.570470 3.982065 8.886861 10.134270 9.420931 11.211820 12.219381 12.699625 3.674187 3.090341 2.434320 0.000000 6.277137 11.045215 5.218255 2.180233 7.548061 7.590731 8.731952 6.527395 7.829400 8.902719 4.306355 2.838834 8.840685 9.919150 7.056344 9.254602 8.447282 10.079101 11.042806 11.121519 2.799488 1.119415 6.612955 8.027197 8.798570 7.108599 9.755875 4.735754 4.663393 2.846512 2.988672 8.088663 10.087243 8.995017 10.342280 11.966164 12.092541 3.816206 2.661797 3.143335 1.796933 0.000000 6.661235 10.718794 4.840040 2.123085 6.611500 6.961643 7.784858 6.162779 6.669771 8.330688 3.865520 2.701370 8.078285 8.828113 6.989866 8.917440 8.351837 9.310803 9.973502 10.197081 3.402465 1.104206 5.670406 6.686350 7.678420 5.968475 9.048833 4.538262 3.799116 2.310585 3.420261 7.500759 8.892369 9.066958 9.707926 10.815980 11.178481 4.236576 3.801974 3.673338 1.785946 1.800467 0.000000 C18H21Cl2NO 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 0 0 0 0 0 0 0 317.1046999999998 AuxInfo=1/0/N:9,21,22,20,18,19,13,14,12,11,10,17,5,7,16,6,15,8,2,1,4,3/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:43ClClONCC3C3C3CC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s5;s6;s3;s4s11;s7;s7;s1s8;s2s10;s15s16;s13;s14;s18s19;s4;s4;s5;s9;s9;s9;s10;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2755021 0.1375421 0.1023001 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= 16653 NPrTT= 82333 LenC2= 13884 LenP2D= 42302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.18D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1746.92478826803 -1747.01729409074 -0.092505822706 -1747.23992054132 -0.222626450582 -1747.24423586429 -0.004315322970 -1747.28512597333 -0.040890109037 -1747.28654021066 -0.001414237336 -1747.28658964744 -0.000049436775 -1747.28664056937 -0.000050921936 -1747.28657814208 0.000062427292 -1747.28657727602 0.000000866063 -1747.28657870754 -0.000001431524 -1747.28657890912 -0.000000201573 -1747.28657894778 -0.000000038668 -1747.28657894933 -0.000000001542 -1747.28657894944 -0.000000000109 -1747.28657894944 -0.000000000005 -1747.28657895 16 1.740410812438e+03 -8.104850609231e+03 2.619406070090e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873807. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 4.55D+02 8.43D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.09D+02 1.80D+00. 129 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 5.82D-01 7.36D-02. 129 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 4.12D-04 1.70D-03. 83 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 6.48D-08 2.00D-05. 10 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 7.00D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 2.14D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-14 Solved reduced A of dimension 612 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.974 5.222 217.037 -13.349 -4.003 169.473 481.333 9.966 363.348 -49.218 -11.945 320.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4466.400S Fri Dec 8 22:13:03 2017 -100.71498 -100.70688 -18.78858 -13.99527 -9.97984 -9.97931 -9.97580 -9.95258 -9.93624 -9.93410 -9.92429 -9.92358 -9.92183 -9.91739 -9.91411 -9.91302 -9.90729 -9.90664 -9.90603 -9.90534 -9.90351 -9.89567 -9.19382 -9.18587 -7.01970 -7.01172 -7.00592 -7.00536 -6.99784 -6.99753 -0.96591 -0.83988 -0.82674 -0.79390 -0.78380 -0.76262 -0.72693 -0.70000 -0.68193 -0.67457 -0.66049 -0.65336 -0.63941 -0.59560 -0.59083 -0.55690 -0.54428 -0.54082 -0.52449 -0.51173 -0.48439 -0.46930 -0.45949 -0.43902 -0.43256 -0.41841 -0.41380 -0.40898 -0.40685 -0.40238 -0.40045 -0.39309 -0.38827 -0.37826 -0.37065 -0.36572 -0.35745 -0.35197 -0.34659 -0.34024 -0.33443 -0.33019 -0.32728 -0.32541 -0.31844 -0.31399 -0.30732 -0.30249 -0.29825 -0.29189 -0.27914 -0.27173 -0.27059 -0.24040 -0.23617 -0.22677 -0.21788 -0.21289 -0.16524 -0.05947 -0.05395 -0.04500 -0.03789 -0.03278 -0.00229 0.03572 0.07009 0.07369 0.08188 0.09197 0.09546 0.10249 0.10528 0.11172 0.11542 0.12209 0.12383 0.12728 0.13342 0.13902 0.14292 0.14626 0.14883 0.15397 0.15515 0.15761 0.16376 0.16732 0.17741 0.18436 0.18797 0.19193 0.19793 0.20381 0.20803 0.21116 0.21567 0.21836 0.22907 0.23346 0.23714 0.24476 0.24970 0.25351 0.26122 0.26446 0.27593 0.28456 0.28544 0.29195 0.30019 0.30620 0.31550 0.31688 0.32696 0.33510 0.34017 0.34248 0.34408 0.34810 0.35242 0.36229 0.36370 0.36643 0.36965 0.37878 0.38051 0.38790 0.38950 0.39454 0.39627 0.40301 0.40614 0.41225 0.41648 0.42143 0.43113 0.43468 0.44582 0.45407 0.45883 0.46327 0.47342 0.48123 0.48826 0.49337 0.51235 0.51985 0.52306 0.53037 0.55893 0.57567 0.58138 0.60892 0.61620 0.61954 0.62672 0.63285 0.63788 0.64831 0.65284 0.66990 0.68633 0.69645 0.70162 0.72077 0.72895 0.75158 0.78090 0.78716 0.79720 0.82217 0.82809 0.84354 0.87544 0.89217 0.90446 0.91342 0.92111 0.92470 0.93064 0.93363 0.95415 0.95797 0.96989 0.97746 0.99432 1.00901 1.02007 1.02943 1.04447 1.06438 1.06635 1.07865 1.08705 1.09365 1.11254 1.11636 1.12248 1.13192 1.14496 1.16468 1.16665 1.18641 1.19594 1.21386 1.22006 1.24829 1.26221 1.27473 1.32601 1.35217 1.38528 1.41485 1.45628 1.47989 1.49899 1.77046 5.86990 5.88099 5.90052 5.90709 5.90799 5.93306 8.78278 8.86211 22.25910 22.36667 22.49650 22.51603 22.54820 22.55172 22.55773 22.58284 22.58879 22.61021 22.63651 22.64693 22.67362 22.67688 22.68970 22.71609 22.77451 22.78233 31.51149 41.56173 217.67863 217.77438 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 37 38 39 40 41 42 43 Cl Cl O 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 H H H H H H H H -0.037116 -0.054551 -0.281699 -0.092149 -0.343076 0.426986 0.449229 0.219299 -0.747921 -0.340117 -0.279435 -0.365289 -0.389779 -0.414289 -0.250322 -0.114454 -0.269506 -0.231335 -0.240694 -0.242873 -0.614203 -0.615712 0.261470 0.231693 0.220329 0.227881 0.279866 0.221310 0.220164 0.220216 0.214265 0.242533 0.243122 0.280880 0.225908 0.224039 0.228495 0.223784 0.194539 0.225607 0.222820 0.191901 0.228184 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 Cl Cl O N C C C C C C C C C C C C C C C C C C -0.037116 -0.054551 -0.281699 -0.092149 -0.081606 0.426986 0.449229 0.219299 -0.068018 -0.060251 0.162040 0.069192 -0.147246 -0.171168 -0.250322 -0.114454 0.011373 -0.005427 -0.016655 -0.014378 0.029726 0.027193 0.00000 5.55630715e-01 -8.05057413e-01 3.16275261e-01 2.91973700e+02 5.22161185e+00 2.17036886e+02 -1.33493942e+01 -4.00272148e+00 1.69473009e+02 -11.6372 -4.7350 -0.0011 0.0013 0.0020 4.4613 6.7499 13.2286 19.5541 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.3992 13.0528 19.5425 26.3894 31.3332 46.9916 74.7742 78.1293 111.6192 141.5157 163.7573 171.5376 176.6292 187.3941 203.2806 216.2951 226.9143 245.1012 250.2140 263.8351 278.6689 291.4562 341.7202 363.7680 381.1629 393.6159 402.6344 414.6810 446.7446 455.3696 470.8429 521.6576 562.6836 565.3977 582.1674 615.9310 629.4792 689.6438 705.4362 740.2873 756.7827 789.9975 793.6839 797.0577 838.0102 853.0200 853.8625 856.3838 897.0145 923.4948 930.8672 979.8962 988.3529 994.2239 997.4733 1026.7642 1033.2803 1036.4538 1040.7529 1057.9143 1059.0092 1075.0935 1084.8858 1091.9734 1104.2991 1129.9850 1139.3125 1160.5144 1173.0735 1192.2599 1202.8175 1206.1229 1235.9059 1246.2941 1268.4381 1271.1377 1290.6870 1303.9521 1327.9829 1339.8367 1354.7407 1381.3642 1382.2142 1387.0593 1395.0253 1421.8246 1430.9231 1437.5157 1443.4454 1460.0685 1468.3956 1470.5095 1475.0465 1475.7982 1480.7777 1483.3251 1484.9484 1486.4650 1558.5064 1583.2182 1591.7623 1613.7711 2857.3586 2867.0793 2905.0674 2981.0779 2996.7826 3009.5561 3020.4916 3027.9931 3041.7367 3070.7804 3078.0480 3079.7212 3082.5372 3085.7964 3117.4840 3125.0753 3138.2424 3149.0580 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