Gaussian 09 GINC-KIMIK2033 CBGUSER 000247890 EM64L-G09RevD.01 28-Jan-2018 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 315.0673999999998 0 1 AuxInfo=1/0/N:21,20,17,18,14,15,11,12,8,9,16,13,19,10,1,2,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClO1OO1NNCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s3s6s7;s1s8;s2s9;s7;s13;s13;;s14s16;s15s16;s4s5s16;s4;s20;s8;s8;s9;s9;s11;s11;s12;s12;s7;s14;s15;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31653.inp" -scrdir="/scratch/" chk=000247890.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 000247890 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 35 35 16 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 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 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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 20 20 20 21 21 21 11 12 10 19 20 19 8 9 10 10 13 30 11 22 23 12 24 25 26 27 28 29 14 15 17 31 18 32 17 18 19 33 34 21 35 36 37 38 39 1.7846 1.7878 1.2197 1.3767 1.4713 1.2133 1.4768 1.4878 1.415 1.4217 1.4269 1.0239 1.5334 1.1159 1.1172 1.5316 1.1206 1.1125 1.1069 1.1071 1.1048 1.1091 1.4152 1.4062 1.3903 1.0872 1.392 1.097 1.4064 1.4046 1.4754 1.0953 1.0953 1.5131 1.1036 1.1036 1.0988 1.0988 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 8 8 9 10 10 13 6 6 6 11 11 22 6 6 6 12 12 24 3 3 6 1 1 1 8 8 26 2 2 2 9 9 28 7 7 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 4 4 5 4 4 4 21 21 35 20 20 20 37 37 38 4 6 6 6 7 7 7 8 8 8 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 20 20 20 21 21 21 21 21 21 20 9 10 10 13 30 30 11 22 23 22 23 23 12 24 25 24 25 25 6 7 7 8 26 27 26 27 27 9 28 29 28 29 29 14 15 15 17 31 31 18 32 32 18 19 19 16 33 33 16 34 34 5 16 16 21 35 36 35 36 36 37 38 39 38 39 39 116.4878 117.6005 124.7541 117.1953 124.7513 119.3088 115.8512 111.0786 110.2604 109.3684 110.8298 110.0252 105.1059 109.5965 109.6537 109.9037 109.6558 111.1958 106.79 120.1159 123.4585 116.4221 107.889 108.2586 108.2371 112.7878 112.1092 107.4115 107.8192 108.0776 108.1742 112.8137 111.5303 108.274 116.4722 123.0148 120.5112 119.3811 121.0555 119.5634 119.4316 120.6013 119.967 119.9093 118.2871 121.8036 120.3213 120.3833 119.2953 120.4454 120.1434 119.4111 120.9336 110.9458 128.1206 103.7601 107.6242 107.6056 113.7199 113.7182 109.8817 111.4198 111.4171 111.1984 106.6518 107.9752 107.9735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 19 19 19 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 13 13 30 30 10 10 30 30 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 15 15 7 7 14 14 13 13 31 31 13 13 32 32 18 18 19 19 17 17 19 19 17 17 18 18 4 4 4 35 35 35 36 36 36 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 19 19 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 5 16 21 35 36 11 22 23 11 22 23 12 24 25 12 24 25 3 7 3 7 3 6 3 6 14 15 14 15 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 17 31 17 31 18 32 18 32 16 33 16 33 16 34 16 34 14 33 14 33 15 34 15 34 4 5 4 5 37 38 39 37 38 39 37 38 39 -0.0166 179.9867 179.8595 59.0394 -59.3312 91.3052 -145.4305 -30.3294 -80.7588 42.5054 157.6065 95.1418 -144.4416 -27.3426 -92.1853 28.2313 145.3303 176.2309 -4.4345 4.1377 -176.5278 0.9495 -178.3605 177.3765 -1.9335 178.1808 -2.3016 1.6428 -178.8397 174.426 54.9079 -66.491 51.4891 -68.029 170.5721 -64.3239 176.158 54.7591 -172.1103 -52.8478 69.2687 67.4744 -173.2631 -51.1466 -50.3982 68.8644 -169.0191 179.4567 -0.4897 -0.0737 179.9799 -179.4448 0.6253 0.0539 -179.876 0.0449 -179.9689 179.9921 -0.0217 -0.0053 -179.9965 179.9251 -0.0661 0.003 -179.9834 179.9842 -0.0022 -0.0232 179.9681 179.9962 -0.0125 179.9522 -0.0442 -0.0669 179.9367 -59.5248 59.4563 179.9637 57.0958 176.077 -63.4156 -176.1222 -57.1411 63.3663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 234 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 39 39 39 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= 14535 NPrTT= 72124 LenC2= 11186 LenP2D= 34243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.35D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00299 0.00335 0.00354 0.00592 0.00729 0.00768 0.01088 0.01232 0.01338 0.01371 0.01716 0.01764 0.01793 0.01964 0.02006 0.02038 0.02053 0.02093 0.02110 0.02130 0.02135 0.04209 0.04390 0.04620 0.05259 0.05366 0.05401 0.05495 0.05551 0.05643 0.05692 0.05738 0.05802 0.05824 0.05844 0.09049 0.09690 0.11187 0.12558 0.12958 0.13508 0.15536 0.15859 0.15943 0.15999 0.16000 0.16002 0.16005 0.16021 0.16033 0.16101 0.16173 0.16346 0.20029 0.21322 0.21976 0.22046 0.22192 0.22251 0.22812 0.23061 0.23354 0.24046 0.24493 0.24982 0.25006 0.25067 0.25153 0.26890 0.27229 0.27573 0.29232 0.29606 0.31293 0.31614 0.32057 0.32129 0.32368 0.32648 0.32914 0.32941 0.33155 0.33188 0.33285 0.33309 0.33676 0.33813 0.33997 0.34080 0.34153 0.34235 0.34253 0.35083 0.35468 0.36449 0.37009 0.38211 0.40657 0.41559 0.42257 0.43717 0.44313 0.45026 0.45761 0.47958 0.49899 0.51754 0.58978 0.84002 0.96900 RFO step: Lambda=-2.54509798D-08. 1 2 0.00081704 0.00000037 0.00000032 0.00000020 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 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 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 3.56604 3.56713 2.39647 2.64495 2.82170 2.37869 2.78639 2.80119 2.66631 2.65343 2.68555 1.92900 2.91423 2.09146 2.08588 2.90584 2.08229 2.08634 2.07959 2.07821 2.08011 2.07591 2.69253 2.68726 2.64966 2.07493 2.65936 2.06085 2.68246 2.68023 2.80936 2.06868 2.06651 2.88216 2.08868 2.08845 2.08531 2.08522 2.08883 2.01922 2.06614 2.18223 2.03480 2.22641 2.06253 1.99418 1.94371 1.94677 1.89922 1.92614 1.90240 1.84219 1.92976 1.90683 1.90050 1.90648 1.92307 1.89683 2.10887 2.16080 2.01351 1.90305 1.85013 1.85267 1.97287 1.95632 1.92165 1.90162 1.84532 1.85412 1.96743 1.94516 1.94337 2.03583 2.16080 2.08655 2.10264 2.09300 2.08755 2.08388 2.08346 2.11584 2.07759 2.06311 2.14248 2.09970 2.11217 2.07132 2.11600 2.09085 2.07633 2.13938 1.95914 2.18467 1.86420 1.89031 1.89142 1.96506 1.96566 1.88466 1.93718 1.93633 1.91533 1.89263 1.89048 1.89063 0.00025 3.14077 -3.11559 1.04686 -0.99353 1.64064 -2.48209 -0.45681 -1.49398 0.66647 2.69176 1.67743 -2.50703 -0.43775 -1.47054 0.62818 2.69746 -3.10543 0.03574 0.04302 -3.09900 0.03316 -3.10799 -3.12144 0.02060 3.13078 -0.01185 0.00176 -3.14087 3.10692 1.05399 -1.13020 0.93481 -1.11812 2.98088 -1.08069 -3.13362 0.96538 -3.05700 -1.01428 1.18581 1.12726 -3.11321 -0.91312 -0.95525 1.08747 -2.99562 -3.14107 -0.00037 0.00151 -3.14097 3.13995 -0.00345 -0.00271 3.13708 0.00068 3.14146 -3.14002 0.00076 0.00177 -3.14054 -3.13799 0.00289 -0.00164 3.14074 3.13990 -0.00090 0.00041 -3.14048 -3.14113 0.00117 -3.13511 0.00537 0.00643 -3.13627 -1.05186 1.05367 -3.14086 1.02084 3.12637 -1.06816 -3.12627 -1.02073 1.06792 0.00002 0.00002 -0.00004 -0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00004 -0.00002 -0.00003 -0.00004 0.00002 -0.00006 0.00007 -0.00002 0.00002 -0.00001 0.00001 0.00006 -0.00004 0.00000 -0.00002 0.00017 0.00006 -0.00085 -0.00092 -0.00093 0.00086 0.00093 0.00093 0.00018 0.00024 0.00025 -0.00128 -0.00131 -0.00141 -0.00066 -0.00069 -0.00079 0.00054 0.00056 -0.00013 -0.00011 -0.00029 -0.00031 -0.00022 -0.00024 0.00008 0.00008 0.00001 0.00001 -0.00005 -0.00008 -0.00003 -0.00006 -0.00009 -0.00004 -0.00012 -0.00015 -0.00011 0.00009 0.00014 0.00007 0.00022 0.00027 0.00019 0.00012 0.00017 0.00009 -0.00005 -0.00003 -0.00004 -0.00002 0.00006 0.00007 0.00005 0.00006 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00005 -0.00002 -0.00006 0.00005 0.00005 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00005 0.00004 -0.00007 -0.00001 -0.00012 -0.00002 -0.00007 -0.00005 0.00003 -0.00002 -0.00001 0.00009 0.00004 0.00005 3.56607 3.56716 2.39645 2.64489 2.82166 2.37865 2.78645 2.80120 2.66630 2.65346 2.68560 1.92899 2.91420 2.09146 2.08588 2.90581 2.08228 2.08632 2.07958 2.07821 2.08011 2.07592 2.69253 2.68726 2.64967 2.07492 2.65936 2.06085 2.68244 2.68026 2.80936 2.06869 2.06651 2.88213 2.08867 2.08846 2.08532 2.08523 2.08883 2.01924 2.06606 2.18217 2.03494 2.22639 2.06257 1.99416 1.94368 1.94675 1.89919 1.92621 1.90238 1.84222 1.92976 1.90671 1.90045 1.90652 1.92320 1.89683 2.10899 2.16076 2.01344 1.90304 1.85012 1.85272 1.97295 1.95627 1.92160 1.90168 1.84529 1.85413 1.96753 1.94512 1.94328 2.03580 2.16081 2.08657 2.10262 2.09302 2.08755 2.08387 2.08344 2.11588 2.07759 2.06311 2.14249 2.09971 2.11217 2.07130 2.11600 2.09088 2.07630 2.13942 1.95912 2.18464 1.86416 1.89034 1.89136 1.96513 1.96564 1.88468 1.93717 1.93634 1.91539 1.89259 1.89049 1.89061 0.00042 3.14082 -3.11644 1.04594 -0.99446 1.64151 -2.48116 -0.45587 -1.49379 0.66672 2.69201 1.67615 -2.50834 -0.43916 -1.47120 0.62749 2.69667 -3.10489 0.03629 0.04289 -3.09911 0.03287 -3.10830 -3.12166 0.02036 3.13086 -0.01177 0.00177 -3.14086 3.10687 1.05392 -1.13023 0.93475 -1.11820 2.98084 -1.08082 -3.13377 0.96527 -3.05691 -1.01413 1.18588 1.12747 -3.11294 -0.91292 -0.95513 1.08764 -2.99553 -3.14112 -0.00040 0.00147 -3.14100 3.14000 -0.00338 -0.00267 3.13714 0.00067 3.14146 -3.14005 0.00074 0.00176 -3.14059 -3.13801 0.00283 -0.00159 3.14079 3.13991 -0.00090 0.00037 -3.14047 -3.14113 0.00122 -3.13507 0.00530 0.00643 -3.13639 -1.05188 1.05360 -3.14091 1.02087 3.12635 -1.06817 -3.12618 -1.02069 1.06797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.002820 0.000817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.954525e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 20 20 20 21 21 21 11 12 10 19 20 19 8 9 10 10 13 30 11 22 23 12 24 25 26 27 28 29 14 15 17 31 18 32 17 18 19 33 34 21 35 36 37 38 39 1.8871 1.8876 1.2682 1.3996 1.4932 1.2587 1.4745 1.4823 1.4109 1.4041 1.4211 1.0208 1.5421 1.1068 1.1038 1.5377 1.1019 1.104 1.1005 1.0997 1.1007 1.0985 1.4248 1.422 1.4021 1.098 1.4073 1.0906 1.4195 1.4183 1.4866 1.0947 1.0935 1.5252 1.1053 1.1052 1.1035 1.1035 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 8 8 9 10 10 13 6 6 6 11 11 22 6 6 6 12 12 24 3 3 6 1 1 1 8 8 26 2 2 2 9 9 28 7 7 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 4 4 5 4 4 4 21 21 35 20 20 20 37 37 38 4 6 6 6 7 7 7 8 8 8 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 20 20 20 21 21 21 21 21 21 20 9 10 10 13 30 30 11 22 23 22 23 23 12 24 25 24 25 25 6 7 7 8 26 27 26 27 27 9 28 29 28 29 29 14 15 15 17 31 31 18 32 32 18 19 19 16 33 33 16 34 34 5 16 16 21 35 36 35 36 36 37 38 39 38 39 39 115.6927 118.3808 125.0325 116.5855 127.5637 118.1743 114.2583 111.3665 111.5415 108.8175 110.3595 108.9995 105.5499 110.5669 109.2532 108.8904 109.2335 110.1838 108.6802 120.8294 123.8048 115.3658 109.0365 106.0047 106.1503 113.0371 112.0886 110.1025 108.9545 105.7291 106.2335 112.7255 111.4495 111.3468 116.6445 123.805 119.5505 120.4725 119.9199 119.6076 119.3977 119.3735 121.2288 119.0372 118.2077 122.7551 120.3038 121.0182 118.678 121.2381 119.7971 118.9648 122.5773 112.2506 125.1721 106.8109 108.3071 108.3704 112.5898 112.624 107.9829 110.9921 110.9436 109.7404 108.4397 108.3167 108.3254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 19 19 19 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 13 13 30 30 10 10 30 30 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 15 15 7 7 14 14 13 13 31 31 13 13 32 32 18 18 19 19 17 17 19 19 17 17 18 18 4 4 4 35 35 35 36 36 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 19 19 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 5 16 21 35 36 11 22 23 11 22 23 12 24 25 12 24 25 3 7 3 7 3 6 3 6 14 15 14 15 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 17 31 17 31 18 32 18 32 16 33 16 33 16 34 16 34 14 33 14 33 15 34 15 34 4 5 4 5 37 38 39 37 38 39 37 38 0.0146 179.9528 -178.5102 59.9808 -56.9251 94.002 -142.2132 -26.1731 -85.5986 38.1862 154.2263 96.1098 -143.6423 -25.0813 -84.2559 35.992 154.5529 -177.9278 2.0476 2.4651 -177.5595 1.8997 -178.0749 -178.8454 1.18 179.3805 -0.679 0.101 -179.9585 178.0132 60.3892 -64.7555 53.5605 -64.0635 170.7918 -61.9192 -179.5432 55.3122 -175.1531 -58.1138 67.942 64.5871 -178.3736 -52.3177 -54.7317 62.3076 -171.6366 -179.97 -0.0214 0.0868 -179.9646 179.9056 -0.1977 -0.1555 179.7412 0.0389 179.9926 -179.9099 0.0438 0.1013 -179.9396 -179.7934 0.1657 -0.0939 179.9514 179.9032 -0.0515 0.0234 -179.936 -179.9736 0.067 -179.6285 0.3078 0.3685 -179.6952 -60.2674 60.3708 -179.9582 58.4898 179.1281 -61.201 -179.1219 -58.4836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.0673999999998 AuxInfo=1/0/N:21,20,17,18,14,15,11,12,8,9,16,13,19,10,1,2,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClO1OO1NNCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s3s6s7;s1s8;s2s9;s7;s13;s13;;s14s16;s15s16;s4s5s16;s4;s20;s8;s8;s9;s9;s11;s11;s12;s12;s7;s14;s15;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.080956 0.000000 5.989456 4.741257 0.000000 10.581136 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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 0.74382 1.22406 0.97374 1.01210 1.08260 0.92100 1.80117 1.78573 1.80167 0.22752 0.22851 0.22745 0.90269 0.70934 0.90923 0.91458 0.58839 0.93962 0.74381 1.22406 0.97369 1.01212 1.08157 0.92170 1.79241 1.79464 1.80159 0.22812 0.22801 0.22751 0.79259 0.81997 0.90752 0.73361 0.78451 0.94131 1.13240 0.85928 0.96579 0.84326 1.28281 1.07367 1.07175 0.40933 0.23346 0.38756 1.13234 0.85931 0.94653 0.89147 1.04160 1.14655 1.25335 0.23524 0.31498 0.46196 1.13243 0.85924 0.97028 0.83835 1.22679 1.15363 1.03491 0.34395 0.30489 0.37099 1.15918 0.83112 0.81220 0.71679 0.93315 0.94413 1.19965 0.06269 0.09355 0.43899 1.15910 0.83116 0.81511 0.76853 0.96011 0.98615 1.17657 0.16272 0.17813 0.47813 1.17435 0.81425 0.73249 0.63912 0.93559 0.79737 0.89393 0.22086 0.08710 0.10700 1.17436 0.81422 0.73427 0.63201 0.87867 0.84271 0.90002 0.13588 0.09557 0.12003 1.17441 0.81438 0.78991 0.12586 0.85852 0.86432 0.79887 0.06567 0.07202 0.14867 1.17437 0.81413 0.73346 0.75443 0.95817 0.75373 0.92263 0.29344 0.07101 0.13521 1.17438 0.81412 0.73460 0.75570 0.85357 0.85629 0.92009 0.19081 0.16842 0.14515 1.17442 0.81404 0.76993 0.29913 0.80584 0.95684 0.80494 -0.09627 -0.18973 0.17075 1.17429 0.81407 0.74547 0.54777 0.93268 0.90781 0.80938 0.14194 0.13191 0.25701 1.17430 0.81403 0.74871 0.55015 0.93432 0.93134 0.78161 0.00162 0.14916 0.23060 1.17427 0.81389 0.75221 0.44923 0.89187 0.92606 0.82331 -0.04933 -0.21762 0.20689 1.17438 0.81399 0.75418 0.55018 0.93219 0.93648 0.75050 0.07606 0.15001 0.21239 1.17438 0.81391 0.75275 0.58576 0.93939 0.93500 0.74198 0.04162 0.14759 0.21679 1.17450 0.81381 0.80452 0.18617 0.93683 0.80951 0.75230 0.07247 0.11377 0.16319 1.17442 0.81420 0.75239 0.59011 0.67291 0.93707 0.97594 0.03539 0.07449 0.19493 1.17420 0.81434 0.72718 0.67465 0.93016 0.86953 0.93243 0.21587 0.12469 0.22197 0.51062 0.25940 0.50647 0.23333 0.49951 0.22264 0.50996 0.25626 0.50772 0.21085 0.50774 0.21618 0.51015 0.22968 0.50530 0.19561 0.49655 0.18940 0.51926 0.24936 0.50167 0.18586 0.51112 0.22178 0.51055 0.21563 0.51382 0.25933 0.51385 0.25934 0.51064 0.25812 0.51062 0.25809 0.51133 0.27649 -1.6436 -0.8792 0.0893 1.8661 -137.9154 -151.1702 -136.4144 20.5722 -3.7479 -1.7334 3.9179 -9.3369 5.4189 20.5722 -3.7479 -1.7334 358.3561 -9.0668 -31.3265 145.9398 45.2280 -38.1496 64.3379 -1.3702 -3.3779 14.9838 -14789.2262 -3274.5276 -384.0661 824.2360 -23.8958 81.7391 -184.8329 29.1802 -124.5778 -3513.3862 -2495.4948 -587.2816 -85.4158 -7.4972 13.8018 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 0 315.0673999999998 AuxInfo=1/0/N:21,20,17,18,14,15,11,12,8,9,16,13,19,10,1,2,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClO1OO1NNCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s3s6s7;s1s8;s2s9;s7;s13;s13;;s14s16;s15s16;s4s5s16;s4;s20;s8;s8;s9;s9;s11;s11;s12;s12;s7;s14;s15;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.335062 0.000000 6.219088 4.706066 0.000000 10.777694 11.544995 6.993518 0.000000 10.143373 12.323969 7.770125 2.332528 0.000000 4.150425 4.145897 2.330876 8.630068 8.876197 0.000000 4.784563 6.237592 2.358223 6.456533 6.511413 2.379034 0.000000 2.799575 4.982828 3.704541 9.311592 9.199554 1.474492 2.859893 0.000000 5.035575 2.795245 2.734997 9.620266 10.107073 1.482328 3.726647 2.539540 0.000000 5.018417 4.912926 1.268159 7.254637 7.645537 1.410948 1.404133 2.559962 2.461725 0.000000 1.887065 5.969753 4.468548 9.653944 9.389490 2.491834 3.419368 1.542146 3.396700 3.353206 0.000000 6.032509 1.887643 3.253604 10.000525 10.599945 2.482606 4.455483 3.401482 1.537705 3.216320 4.613114 0.000000 5.934131 7.361499 2.977184 5.052701 5.135337 3.745742 1.421132 4.262828 4.990113 2.534609 4.700170 5.606882 0.000000 6.021191 8.601177 4.379731 4.844145 4.292598 4.775755 2.421954 4.921389 6.148591 3.768179 5.170469 6.788675 1.424827 0.000000 7.219306 7.522779 2.894598 4.193134 4.899785 4.462266 2.508093 5.307040 5.433877 3.069125 5.812232 5.916483 1.422036 2.459854 0.000000 8.412590 9.913374 5.332824 2.396861 2.439354 6.567972 4.259923 7.070522 7.728067 5.275597 7.381715 8.223089 2.840961 2.447355 2.462160 0.000000 7.336210 9.784614 5.370926 3.702284 2.891224 6.097644 3.719474 6.319486 7.415933 4.977079 6.537203 7.996757 2.454058 1.402140 2.837366 1.419495 0.000000 8.342436 8.857945 4.251934 2.785917 3.716330 5.855897 3.771419 6.622069 6.838529 4.471627 7.052791 7.275215 2.442796 2.815568 1.407273 1.418317 2.445609 0.000000 9.770164 11.319284 6.733407 1.399646 1.258746 8.053020 5.744700 8.542584 9.194552 6.749788 8.815494 9.654164 4.326987 3.789564 3.838851 1.486649 2.493999 2.550175 0.000000 12.157320 12.996166 8.470556 1.493180 2.739610 10.121505 7.929806 10.779557 11.110348 8.747718 11.092827 11.470155 6.518035 6.192707 5.685922 3.770722 4.940108 4.278833 2.449642 0.000000 13.137941 13.222854 8.842471 2.423433 4.231659 10.723346 8.690542 11.542053 11.558810 9.317991 11.922499 11.837100 7.327803 7.251372 6.272518 4.809083 6.123500 4.921437 3.723057 1.525173 0.000000 2.919809 5.708385 4.007816 8.882851 8.592390 2.144157 2.628769 1.106752 3.401066 2.786630 2.188771 3.981863 3.898144 4.335521 5.079136 6.584384 5.719027 6.297093 8.022139 10.320581 11.169748 0.000000 2.975567 4.548266 4.408283 10.305317 10.213384 2.107713 3.878440 1.103802 2.602604 3.401834 2.169089 3.177904 5.278950 5.944265 6.269256 8.084358 7.338148 7.602460 9.555217 11.775773 12.509334 1.760189 0.000000 5.752410 2.999143 2.422822 9.353365 10.036833 2.118649 3.939151 3.379876 1.101900 2.585792 3.968807 2.166807 5.034461 6.300729 5.241337 7.622798 7.474664 6.611488 9.051736 10.827700 11.171841 4.234520 3.620963 0.000000 4.634931 2.921396 3.762963 10.560702 10.930182 2.115634 4.460620 2.602743 1.104044 3.342216 3.162686 2.180589 5.801520 6.851519 6.372102 8.592536 8.171683 7.777132 10.070076 12.052506 12.546204 3.627104 2.366821 1.792313 0.000000 2.432527 6.624826 4.288689 8.844536 8.533235 2.799462 2.969359 2.217540 3.889324 3.199873 1.100470 5.182457 4.060416 4.433714 5.184872 6.588341 5.740616 6.334763 7.985163 10.256952 11.120227 2.596622 3.109264 4.241693 3.865882 0.000000 2.434125 5.663010 4.750023 10.357159 10.232313 2.818681 4.181047 2.205255 3.258215 3.820373 1.099743 4.602940 5.471110 6.073720 6.439948 8.163168 7.417202 7.718806 9.600381 11.804815 12.556429 3.111524 2.505312 3.709180 2.744669 1.803437 0.000000 5.737011 2.429277 3.969370 10.409720 10.827855 2.763510 4.683133 3.238403 2.209967 3.659143 4.601231 1.100746 5.884181 6.919864 6.368522 8.527849 8.166754 7.707849 9.961303 11.873291 12.328035 3.650488 2.765934 3.104019 2.573031 5.301965 4.713582 0.000000 6.718669 2.435021 2.780714 9.269073 10.028257 2.821010 4.283966 3.955309 2.192423 3.058650 5.220847 1.098525 5.227652 6.481461 5.322174 7.647576 7.575638 6.616159 9.027551 10.713915 11.000792 4.354391 3.949338 2.475553 3.098332 5.617515 5.332783 1.816238 0.000000 3.932211 6.581989 3.245438 7.053090 6.788133 2.518728 1.020784 2.420162 3.992466 2.089757 2.844916 4.776693 2.062434 2.503084 3.374541 4.732949 3.902984 4.505132 6.181435 8.489521 9.371020 1.965497 3.462539 4.401008 4.529458 2.418163 3.781043 4.815670 4.792460 0.000000 5.250255 8.749769 4.891255 5.820503 4.950741 4.758568 2.629179 4.569196 6.215354 4.031090 4.698478 6.909213 2.190074 1.098004 3.455417 3.439972 2.166303 3.913571 4.659689 7.102722 8.241820 3.869422 5.557887 6.515779 6.781261 3.998326 5.688614 6.907078 6.755628 2.258140 0.000000 7.452350 6.759987 2.177441 4.843494 5.863354 4.176028 2.757281 5.270084 4.888090 2.779019 5.869640 5.296052 2.175510 3.445172 1.090556 3.454909 3.927849 2.181992 4.729152 6.308786 6.671674 5.223695 6.150213 4.552783 5.887913 5.355428 6.353246 5.887736 4.621105 3.754775 4.352740 0.000000 7.686432 10.740488 6.413065 4.044764 2.552779 6.951621 4.599555 7.000462 8.325671 5.925923 7.122787 8.922301 3.452834 2.178597 3.931913 2.169042 1.094700 3.431615 2.670514 5.043759 6.389841 6.316057 8.001673 8.443341 9.022841 6.309240 8.049902 9.016806 8.547079 4.600203 2.508781 5.022439 0.000000 9.322941 9.203104 4.693586 2.423789 4.024807 6.568679 4.669712 7.474305 7.394439 5.159202 7.941033 7.748028 3.435494 3.909062 2.169271 2.170179 3.432728 1.093548 2.767845 3.834674 4.170737 7.219467 8.422165 7.050123 8.377978 7.241547 8.532139 8.266280 6.992263 5.484324 5.007055 2.516151 4.327227 0.000000 12.267952 13.565969 8.942432 2.118501 2.697728 10.504217 8.267357 11.097116 11.536723 9.152084 11.263643 12.022525 6.857285 6.411625 6.132655 4.086571 5.113690 4.749584 2.712246 1.105284 2.200659 10.656339 12.132076 11.236208 12.427276 10.360029 11.962116 12.438624 11.329167 8.764856 7.254363 6.814260 5.081103 4.418006 0.000000 12.407132 13.398624 8.951532 2.119227 2.656803 10.492019 8.259142 11.066550 11.537531 9.148752 11.451305 11.814903 6.848798 6.391648 6.135623 4.073406 5.089209 4.753310 2.690932 1.105161 2.200986 10.510468 12.034045 11.345690 12.485504 10.652921 12.232694 12.129323 11.051369 8.750260 7.228681 6.825863 5.045881 4.434814 1.788094 0.000000 13.012035 12.935125 8.547629 2.679052 4.670629 10.509108 8.565600 11.399452 11.270291 9.100841 11.705632 11.627458 7.247695 7.301488 6.113691 4.914659 6.269567 4.832828 4.012003 2.179383 1.103498 11.127110 12.380705 10.791988 12.239325 10.880426 12.260425 12.202143 10.809884 9.296918 8.323574 6.409693 6.640710 3.990847 2.550127 3.115405 0.000000 13.143322 12.759279 8.557087 2.679169 4.646640 10.496793 8.557492 11.369519 11.271056 9.097371 11.886398 11.412326 7.239453 7.283665 6.116498 4.903382 6.249273 4.836263 3.997193 2.178737 1.103451 10.987141 12.284406 10.906037 12.298453 11.159858 12.524770 11.886212 10.517964 9.282950 8.300902 6.421932 6.613412 4.009268 3.114747 2.549775 1.790424 0.000000 14.159401 14.314031 9.947731 3.395644 4.868874 11.820557 9.764000 12.618982 12.664016 10.416726 12.980958 12.934871 8.388400 8.237742 7.365030 5.790782 7.048697 6.001649 4.582659 2.164906 1.105364 12.225401 13.590471 12.274056 13.650077 12.161497 13.624080 13.417940 12.090081 10.419661 9.195587 7.776983 7.206104 5.274443 2.549050 2.549400 1.790589 1.790649 0.000000 0.3563920 0.0826707 0.0681870 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= 235 235 236 236 236 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 72124 LenC2= 11095 LenP2D= 33912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.72D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 233 233 235 236 236 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1797.92136266645 -1797.80271430984 0.118648356608 -1798.17967538045 -0.376961070602 -1798.18202469687 -0.002349316420 -1798.28756915028 -0.105544453411 -1798.31662024436 -0.029051094081 -1798.31788646880 -0.001266224441 -1798.31826943225 -0.000382963448 -1798.31830690589 -0.000037473640 -1798.31836279925 -0.000055893363 -1798.31836203822 0.000000761027 -1798.31836324563 -0.000001207408 -1798.31836332777 -0.000000082135 -1798.31836340093 -0.000000073162 -1798.31836340349 -0.000000002560 -1798.31836340365 -0.000000000161 -1798.31836340371 -0.000000000063 -1798.31836340369 0.000000000019 -1798.31836340 18 1.792377894038e+03 -7.865436955952e+03 2.459899463494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.46648029e-01 -3.45907315e-01 3.51174616e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 8 7 7 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 -0.012526982 -0.037270066 0.004849933 -0.027457902 0.026369880 -0.005062397 0.020864369 0.060792115 -0.014406593 -0.006068577 0.017088109 -0.004399976 0.032965155 -0.059400171 0.015328080 -0.004056749 -0.005101002 -0.002930462 -0.005471409 0.005872496 -0.000352113 0.003149401 0.008584347 0.007658903 0.010172749 -0.001705044 -0.007040839 -0.020911518 -0.057152703 0.014310892 0.009033200 0.025977367 -0.013429742 0.023211217 -0.014642197 0.011077768 -0.019349795 -0.007269435 0.001305986 -0.000894583 0.001183612 -0.000318192 -0.004534415 0.016634053 -0.004299304 0.007106599 -0.003449414 0.000905663 0.004951635 -0.009566389 0.002565827 0.005820585 0.006737476 -0.001626038 -0.029725713 0.039165976 -0.010156099 -0.002339363 0.000892471 -0.000213008 0.004883121 0.006838330 -0.001766422 -0.003279799 0.000646315 -0.004334665 0.006863343 -0.000580450 -0.003885969 -0.003081062 -0.006638556 0.008276353 0.002959018 -0.000176681 0.004842961 -0.001713831 0.000935209 0.004045738 0.001411398 -0.000010784 0.004048581 -0.000098906 -0.000863871 -0.003149069 -0.003048384 -0.003548207 -0.003926424 0.001408835 0.002720898 -0.001215818 -0.004647172 -0.004792153 0.001142219 0.001332352 -0.005923428 0.001479888 0.001104342 0.000774186 -0.000191908 -0.000706992 -0.001859960 0.000468848 0.004278677 -0.000059536 0.001025517 0.004320730 -0.000528211 -0.000835170 -0.000912461 -0.001627806 -0.003727700 -0.000916858 0.000418997 0.004048222 0.005905743 0.000534224 -0.000113475 0.060792115 0.013982868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1798.33708750135 -1798.33711177723 -0.000024275881 -1798.33717568240 -0.000063905171 -1798.33717345213 0.000002230271 -1798.33717646241 -0.000003010287 -1798.33717642327 0.000000039141 -1798.33717654204 -0.000000118768 -1798.33717654944 -0.000000007405 -1798.33717654973 -0.000000000290 -1798.33717654983 -0.000000000095 -1798.33717654983 -0.000000000005 -1798.33717655 11 1.791531482205e+03 -7.816649263595e+03 2.435933335437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.712246 -100.694566 -18.800064 -18.753449 -18.752619 -14.065087 -14.063451 -10.052756 -10.023201 -9.985600 -9.984658 -9.975949 -9.965218 -9.962832 -9.954254 -9.925302 -9.924533 -9.921437 -9.918482 -9.911722 -9.894828 -9.190821 -9.173188 -7.016650 -7.002962 -7.002700 -6.998959 -6.985388 -6.985064 -0.999894 -0.986879 -0.921949 -0.894936 -0.880438 -0.798076 -0.790073 -0.777717 -0.718934 -0.711648 -0.697218 -0.691412 -0.672303 -0.620441 -0.606330 -0.587940 -0.583560 -0.565010 -0.532786 -0.523222 -0.511692 -0.496903 -0.476427 -0.467368 -0.449408 -0.439033 -0.434453 -0.432529 -0.417030 -0.406116 -0.400691 -0.391616 -0.390796 -0.388681 -0.383460 -0.376809 -0.376510 -0.370718 -0.364952 -0.356760 -0.350622 -0.347373 -0.340908 -0.339143 -0.318538 -0.317018 -0.296559 -0.285245 -0.280548 -0.276530 -0.264733 -0.258905 -0.252330 -0.240464 -0.237591 -0.232734 -0.223232 -0.210556 -0.084688 -0.055921 -0.049782 -0.037182 -0.019308 0.012900 0.018324 0.055179 0.056564 0.071219 0.076426 0.083393 0.084924 0.090491 0.097998 0.105654 0.107823 0.110789 0.119619 0.135256 0.141123 0.148436 0.152942 0.156469 0.162364 0.164359 0.164608 0.173050 0.176938 0.183348 0.188684 0.190503 0.193269 0.201038 0.204175 0.210939 0.218771 0.227783 0.233673 0.239463 0.247159 0.256512 0.265347 0.269322 0.271073 0.275305 0.280570 0.286600 0.290284 0.291202 0.301182 0.311783 0.317817 0.320282 0.325741 0.331775 0.339087 0.350551 0.352590 0.356367 0.362113 0.365794 0.374375 0.384627 0.389700 0.394087 0.396405 0.407315 0.414588 0.431570 0.432100 0.439884 0.444463 0.450004 0.468039 0.481409 0.495375 0.502177 0.506303 0.523328 0.543688 0.558751 0.582470 0.594772 0.611366 0.620757 0.629537 0.642735 0.652007 0.661272 0.674985 0.688768 0.703967 0.706050 0.712685 0.722137 0.730472 0.753417 0.765954 0.773320 0.779330 0.803777 0.821587 0.840123 0.842909 0.854175 0.868214 0.868586 0.887186 0.904417 0.908466 0.921310 0.929527 0.941018 0.947860 0.958260 0.964342 0.990152 0.998664 1.019600 1.040449 1.048898 1.059186 1.060517 1.065428 1.079073 1.080976 1.084102 1.103998 1.119390 1.149318 1.154438 1.182820 1.212428 1.229771 1.267263 1.280025 1.326407 1.358173 1.405712 1.435010 1.460991 1.495771 1.673907 1.727004 1.760376 5.881436 5.883503 5.898383 5.900685 5.900873 5.916467 8.633162 8.666250 22.271513 22.375988 22.445983 22.475439 22.486690 22.495111 22.558705 22.564446 22.577726 22.599625 22.618190 22.656602 22.720699 22.771979 31.468515 31.505997 41.519900 41.550874 41.561655 217.505993 217.542335 137.017143 137.017144 29.115717 29.117320 29.117226 22.044582 22.046793 15.959510 15.956190 15.957851 15.958197 15.957213 15.957749 15.958183 15.959774 15.953406 15.954324 15.954490 15.954242 15.954008 15.956587 21.398445 21.398394 20.479804 20.497565 20.497919 20.479793 20.497429 20.497881 2.477770 2.294686 2.804508 2.192253 1.895032 2.310280 1.594526 2.363176 1.710640 2.169548 1.661112 1.619923 1.974549 1.844167 1.677361 1.706296 1.441557 1.595178 1.608677 1.384535 1.595849 1.346385 1.408721 1.389583 1.310907 1.276215 1.205609 1.121281 1.633800 1.380730 1.308832 1.591089 2.091065 1.327452 1.736493 1.382337 1.614028 1.541783 1.630190 1.793085 1.265892 1.419754 1.490300 1.401499 1.238193 1.433157 2.077383 1.675382 2.255986 2.293989 2.329402 2.298632 2.147311 1.342824 2.200585 2.192489 2.451543 1.625333 1.882357 2.496004 1.394125 2.439460 2.347505 1.392768 1.928769 1.134462 2.142611 1.458214 1.412271 1.433997 1.976308 1.170009 1.443844 1.837267 1.146191 1.443364 1.165048 1.374361 1.274263 1.475367 1.305876 1.507087 1.557112 1.102403 1.329840 1.733588 1.539448 1.540385 1.489427 1.213885 1.527852 1.574374 1.687504 1.209780 1.808293 1.689505 1.402872 1.614932 1.173403 1.458076 1.491905 1.528317 1.419303 1.297465 1.468900 1.756374 1.623553 1.470675 1.505405 1.561146 1.840186 1.784815 1.366063 1.561634 1.870935 2.158159 1.996184 1.568486 2.248688 1.753946 2.288410 2.467821 2.113357 1.623312 2.132284 2.192545 2.373366 2.232492 1.908976 2.093637 1.544074 2.480966 2.605389 2.176165 1.776220 1.971994 2.633954 2.200952 2.728339 2.371422 2.724969 2.483112 3.111475 2.601430 2.916257 2.428944 2.151905 2.842324 2.267439 3.116642 2.791107 3.008379 3.177367 2.756515 2.881409 2.663585 2.585530 2.474777 2.709979 2.470439 2.835717 2.663533 2.719093 2.948638 2.943552 2.906551 3.006310 2.870192 2.864702 2.926839 2.965987 3.179287 3.051212 2.944924 3.038085 2.835862 2.939492 2.742428 2.953002 2.686429 2.796288 2.881707 2.474509 2.734078 2.642669 2.660447 2.781065 2.660300 2.878487 2.810215 2.692080 3.009256 2.823315 2.680223 3.220506 2.920396 2.916139 3.177370 3.412531 3.604771 3.524486 5.060825 5.077687 5.400834 16.522406 16.528886 16.534766 16.539135 16.533996 16.561702 34.758718 34.770286 57.409838 57.396390 57.408093 57.408554 57.409745 57.404322 57.378677 57.406424 57.400526 57.384542 57.382232 57.391396 57.399015 57.382268 80.071502 80.072038 105.849235 105.844132 105.840263 561.704042 561.730544 1.791531482205D+03 PT4556.300S 2018-01-28T07:35:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O O N N 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 0.006781 -0.008746 -0.259307 -0.283335 -0.235474 -0.191452 -0.515712 -0.402055 -0.327759 0.287361 -0.610591 -0.613123 0.490110 -0.462341 -0.315852 0.229209 -0.350345 -0.349174 0.172913 -0.221847 -0.685015 0.229977 0.260200 0.277857 0.233778 0.281434 0.276078 0.260169 0.299089 0.314047 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-0.07438 -0.00025 -0.01044 0.01263 0.00422 -0.12200 0.00884 0.00669 -0.01421 -0.00146 -0.00017 0.00765 0.00032 -0.00718 -0.00027 -0.00023 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22403 0.97405 1.01227 1.08366 0.92721 1.80104 1.78528 1.80095 0.22784 0.22904 0.22780 0.89745 0.69717 0.89647 0.93355 0.63483 0.94351 0.74383 1.22404 0.97399 1.01228 1.08236 0.92823 1.79171 1.79377 1.80190 0.22857 0.22844 0.22780 0.77866 0.80448 0.90775 0.75720 0.80316 0.96721 1.13250 0.85920 0.96944 0.86558 1.28317 1.03461 1.07010 0.42815 0.24507 0.40162 1.13240 0.85927 0.94971 0.90343 1.02721 1.13281 1.25426 0.23513 0.32799 0.46645 1.13253 0.85917 0.97413 0.85895 1.23822 1.11164 1.02650 0.37851 0.29990 0.38415 1.15917 0.83113 0.81283 0.70991 0.93839 0.94702 1.19472 0.06452 0.09647 0.42822 1.15908 0.83117 0.81644 0.75914 0.96638 0.98827 1.17883 0.15415 0.16431 0.47825 1.17432 0.81426 0.73370 0.63488 0.95171 0.79053 0.89645 0.23265 0.06502 0.11486 1.17434 0.81423 0.73728 0.61763 0.86901 0.85099 0.91321 0.13038 0.08873 0.12764 1.17445 0.81440 0.78982 0.13529 0.84950 0.85836 0.79366 0.08344 0.05979 0.15518 1.17448 0.81410 0.73640 0.76051 0.95250 0.71737 0.91099 0.27600 0.08851 0.13846 1.17448 0.81409 0.73690 0.76448 0.83295 0.83220 0.91626 0.19521 0.15937 0.15037 1.17442 0.81408 0.76900 0.30781 0.80476 0.95549 0.79922 -0.09793 -0.19311 0.17943 1.17432 0.81409 0.74466 0.56181 0.92723 0.90232 0.80461 0.13929 0.12086 0.26291 1.17433 0.81406 0.74986 0.55455 0.92508 0.92975 0.77610 0.01783 0.14984 0.23412 1.17431 0.81393 0.75137 0.46744 0.88392 0.92187 0.81568 -0.06641 -0.21801 0.21873 1.17440 0.81400 0.75495 0.55854 0.92527 0.93845 0.74155 0.07066 0.14713 0.21347 1.17440 0.81395 0.75321 0.58969 0.93129 0.93556 0.73580 0.04597 0.13770 0.22125 1.17460 0.81384 0.80293 0.23762 0.91728 0.79766 0.73688 0.06306 0.10379 0.17483 1.17444 0.81422 0.75062 0.59712 0.66049 0.93614 0.97723 0.03680 0.07763 0.19485 1.17422 0.81436 0.72601 0.68235 0.92074 0.86618 0.93325 0.20331 0.12598 0.22818 0.51293 0.24999 0.51118 0.22297 0.50665 0.21328 0.51344 0.25390 0.51040 0.21485 0.50956 0.21184 0.51115 0.23303 0.50773 0.18424 0.49914 0.18265 0.51511 0.26283 0.50502 0.18420 0.51006 0.21875 0.51142 0.21832 0.51305 0.25869 0.51279 0.25816 0.50880 0.26130 0.50877 0.26124 0.50738 0.28085 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 Cl Cl O O O N N 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 -0.039990 -0.055380 -0.289433 -0.288662 -0.263688 -0.182387 -0.496015 -0.408383 -0.323448 0.286111 -0.569318 -0.576307 0.486813 -0.452090 -0.325528 0.237183 -0.338420 -0.338819 0.177497 -0.219517 -0.674589 0.237086 0.265852 0.280066 0.232668 0.274757 0.278600 0.255825 0.308034 0.318209 0.222060 0.310781 0.271183 0.270265 0.228264 0.229053 0.229906 0.229989 0.211773 0.00000 -3.80079395e-01 -4.38868508e-01 6.33460066e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9661 -1.1155 0.1610 1.4844 -136.6823 -155.0133 -137.2081 22.6986 -2.5280 -0.6433 6.2856 -12.0454 5.7598 22.6986 -2.5280 -0.6433 417.4235 -9.7261 -30.9486 162.8098 40.7130 -37.3985 68.6271 -3.6649 -7.0838 12.0646 -14985.1108 -3509.0639 -337.6751 857.7678 93.8324 36.9921 -170.8323 89.3058 -118.7183 -3699.8684 -2559.3448 -611.0138 -82.2496 29.1997 7.0639 0 -1798.3371765 6.138E-9 1.632E-5 4.6732124,-8.9554821,4.2822697,16.8758405,-1.87947,-0.4782845 C01 [X(C14H18Cl2N2O3)] -0.3800794 -0.4388685 0.063346 @ -0.000005493 -0.000021807 0.000006457 -0.000018143 0.000015192 0.000000673 0.000004641 -0.000037266 0.000015217 -0.000011239 -0.000008705 0.000022320 -0.000031194 0.000019351 0.000001938 0.000010081 0.000005272 -0.000035805 -0.000023380 -0.000034764 0.000003910 -0.000013726 -0.000038969 0.000016839 -0.000015778 0.000018389 0.000032086 -0.000012940 0.000070083 -0.000013321 0.000012548 0.000028638 0.000004022 0.000008370 -0.000027049 -0.000016315 0.000023124 0.000007239 -0.000007640 -0.000022978 -0.000012371 0.000001637 -0.000010688 0.000011732 -0.000002704 -0.000004195 -0.000011870 0.000002502 0.000016126 0.000009555 -0.000000900 -0.000005351 0.000016971 -0.000000167 0.000077305 -0.000009937 -0.000022385 -0.000011982 0.000003940 -0.000025856 0.000008563 -0.000026226 0.000005825 -0.000004458 0.000010292 0.000004652 0.000005274 0.000006893 -0.000006307 0.000001728 -0.000009644 0.000005005 0.000013955 -0.000005618 -0.000007967 -0.000005903 -0.000002093 -0.000007453 0.000003646 0.000000732 -0.000001496 0.000003700 0.000007496 0.000008661 0.000000677 -0.000003221 0.000004027 0.000012786 0.000008971 0.000001714 0.000002133 -0.000001268 -0.000000066 -0.000000970 -0.000004169 0.000003298 0.000003273 -0.000002477 0.000000383 0.000003786 -0.000002826 -0.000000878 -0.000000308 -0.000002624 0.000004141 -0.000000101 0.000003378 0.000007359 -0.000006419 0.000005653 -0.000007883 -0.000004007 0.000007820 0.000004803 -0.000002464 0.000005305 -0.000000327 315.0673999999998 AuxInfo=1/0/N:21,20,17,18,14,15,11,12,8,9,16,13,19,10,1,2,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClO1OO1NNCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s3s6s7;s1s8;s2s9;s7;s13;s13;;s14s16;s15s16;s4s5s16;s4;s20;s8;s8;s9;s9;s11;s11;s12;s12;s7;s14;s15;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000247890 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H18Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.0673999999998 0 1 AuxInfo=1/0/N:21,20,17,18,14,15,11,12,8,9,16,13,19,10,1,2,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClO1OO1NNCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s3s6s7;s1s8;s2s9;s7;s13;s13;;s14s16;s15s16;s4s5s16;s4;s20;s8;s8;s9;s9;s11;s11;s12;s12;s7;s14;s15;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32443.inp" -scrdir="/scratch/" chk=000247890-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 000247890 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 35 35 16 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 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 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| 0.000185 0.000042 0.102822 0.027067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.221000e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1790.8473113543 262 600 262 87 87 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 39 39 39 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 0 315.0673999999998 AuxInfo=1/0/N:21,20,17,18,14,15,11,12,8,9,16,13,19,10,1,2,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClO1OO1NNCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s3s6s7;s1s8;s2s9;s7;s13;s13;;s14s16;s15s16;s4s5s16;s4;s20;s8;s8;s9;s9;s11;s11;s12;s12;s7;s14;s15;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.335062 0.000000 6.219088 4.706066 0.000000 10.777694 11.544995 6.993518 0.000000 10.143373 12.323969 7.770125 2.332528 0.000000 4.150424 4.145898 2.330876 8.630068 8.876196 0.000000 4.784563 6.237592 2.358222 6.456534 6.511413 2.379034 0.000000 2.799575 4.982829 3.704540 9.311592 9.199553 1.474492 2.859893 0.000000 5.035574 2.795245 2.734997 9.620267 10.107073 1.482328 3.726647 2.539540 0.000000 5.018417 4.912926 1.268158 7.254637 7.645537 1.410948 1.404133 2.559963 2.461725 0.000000 1.887065 5.969753 4.468547 9.653944 9.389489 2.491834 3.419368 1.542146 3.396700 3.353206 0.000000 6.032508 1.887643 3.253604 10.000525 10.599945 2.482606 4.455483 3.401482 1.537706 3.216320 4.613114 0.000000 5.934131 7.361500 2.977184 5.052701 5.135336 3.745742 1.421132 4.262828 4.990113 2.534609 4.700169 5.606882 0.000000 6.021191 8.601176 4.379731 4.844145 4.292598 4.775754 2.421954 4.921388 6.148591 3.768179 5.170469 6.788675 1.424826 0.000000 7.219306 7.522779 2.894598 4.193135 4.899785 4.462265 2.508093 5.307039 5.433877 3.069125 5.812231 5.916483 1.422036 2.459853 0.000000 8.412589 9.913374 5.332824 2.396862 2.439355 6.567971 4.259923 7.070521 7.728067 5.275597 7.381714 8.223089 2.840961 2.447354 2.462160 0.000000 7.336210 9.784614 5.370926 3.702284 2.891223 6.097643 3.719475 6.319486 7.415933 4.977080 6.537203 7.996757 2.454058 1.402140 2.837365 1.419494 0.000000 8.342436 8.857945 4.251935 2.785917 3.716330 5.855897 3.771420 6.622069 6.838529 4.471627 7.052791 7.275215 2.442796 2.815568 1.407274 1.418317 2.445609 0.000000 9.770164 11.319284 6.733407 1.399646 1.258746 8.053019 5.744700 8.542583 9.194552 6.749788 8.815493 9.654164 4.326987 3.789564 3.838851 1.486650 2.493999 2.550175 0.000000 12.157320 12.996167 8.470556 1.493181 2.739610 10.121505 7.929807 10.779557 11.110348 8.747719 11.092827 11.470156 6.518035 6.192708 5.685922 3.770722 4.940108 4.278833 2.449642 0.000000 13.137940 13.222853 8.842470 2.423432 4.231658 10.723345 8.690542 11.542053 11.558809 9.317991 11.922498 11.837100 7.327803 7.251371 6.272518 4.809083 6.123499 4.921436 3.723056 1.525172 0.000000 2.919809 5.708384 4.007816 8.882851 8.592390 2.144156 2.628769 1.106751 3.401066 2.786630 2.188771 3.981862 3.898144 4.335522 5.079135 6.584383 5.719028 6.297094 8.022139 10.320582 11.169747 0.000000 2.975566 4.548266 4.408283 10.305317 10.213384 2.107713 3.878440 1.103802 2.602604 3.401835 2.169089 3.177904 5.278950 5.944265 6.269256 8.084358 7.338148 7.602461 9.555217 11.775773 12.509333 1.760188 0.000000 5.752410 2.999143 2.422822 9.353366 10.036833 2.118648 3.939150 3.379876 1.101900 2.585791 3.968806 2.166807 5.034461 6.300729 5.241337 7.622797 7.474664 6.611488 9.051736 10.827700 11.171841 4.234519 3.620963 0.000000 4.634931 2.921396 3.762962 10.560702 10.930182 2.115634 4.460620 2.602743 1.104043 3.342215 3.162687 2.180589 5.801520 6.851519 6.372101 8.592535 8.171683 7.777132 10.070075 12.052506 12.546203 3.627104 2.366821 1.792312 0.000000 2.432527 6.624826 4.288689 8.844536 8.533236 2.799462 2.969360 2.217539 3.889324 3.199873 1.100470 5.182457 4.060416 4.433714 5.184871 6.588340 5.740616 6.334763 7.985163 10.256953 11.120227 2.596621 3.109263 4.241693 3.865882 0.000000 2.434126 5.663010 4.750022 10.357160 10.232313 2.818681 4.181047 2.205254 3.258215 3.820373 1.099743 4.602940 5.471110 6.073721 6.439948 8.163167 7.417203 7.718806 9.600381 11.804816 12.556428 3.111523 2.505311 3.709179 2.744668 1.803437 0.000000 5.737010 2.429278 3.969370 10.409720 10.827855 2.763511 4.683133 3.238403 2.209967 3.659143 4.601232 1.100745 5.884181 6.919863 6.368521 8.527849 8.166754 7.707849 9.961303 11.873291 12.328034 3.650487 2.765934 3.104019 2.573031 5.301965 4.713582 0.000000 6.718669 2.435021 2.780715 9.269073 10.028257 2.821010 4.283965 3.955310 2.192423 3.058649 5.220847 1.098525 5.227652 6.481460 5.322173 7.647576 7.575638 6.616159 9.027551 10.713915 11.000791 4.354391 3.949338 2.475553 3.098332 5.617515 5.332782 1.816238 0.000000 3.932211 6.581989 3.245437 7.053091 6.788133 2.518727 1.020784 2.420162 3.992466 2.089757 2.844916 4.776693 2.062433 2.503084 3.374540 4.732948 3.902984 4.505132 6.181435 8.489521 9.371019 1.965497 3.462539 4.401008 4.529458 2.418163 3.781043 4.815669 4.792459 0.000000 5.250255 8.749769 4.891255 5.820503 4.950741 4.758567 2.629180 4.569195 6.215354 4.031090 4.698477 6.909213 2.190074 1.098005 3.455417 3.439971 2.166303 3.913571 4.659689 7.102723 8.241819 3.869422 5.557887 6.515779 6.781260 3.998326 5.688614 6.907078 6.755628 2.258140 0.000000 7.452349 6.759987 2.177441 4.843494 5.863354 4.176027 2.757281 5.270084 4.888090 2.779019 5.869639 5.296052 2.175510 3.445171 1.090556 3.454909 3.927849 2.181992 4.729152 6.308787 6.671674 5.223695 6.150213 4.552783 5.887912 5.355427 6.353246 5.887736 4.621104 3.754774 4.352740 0.000000 7.686431 10.740488 6.413065 4.044765 2.552780 6.951620 4.599555 7.000461 8.325671 5.925923 7.122787 8.922301 3.452834 2.178597 3.931913 2.169042 1.094700 3.431615 2.670514 5.043760 6.389840 6.316057 8.001673 8.443341 9.022841 6.309240 8.049902 9.016806 8.547079 4.600203 2.508781 5.022439 0.000000 9.322941 9.203104 4.693586 2.423790 4.024807 6.568679 4.669712 7.474305 7.394439 5.159202 7.941032 7.748028 3.435494 3.909061 2.169271 2.170179 3.432728 1.093547 2.767845 3.834675 4.170737 7.219466 8.422164 7.050123 8.377977 7.241546 8.532138 8.266280 6.992262 5.484324 5.007055 2.516151 4.327227 0.000000 12.267953 13.565969 8.942432 2.118501 2.697728 10.504216 8.267357 11.097116 11.536724 9.152084 11.263642 12.022525 6.857285 6.411625 6.132656 4.086571 5.113689 4.749584 2.712246 1.105284 2.200659 10.656340 12.132076 11.236208 12.427275 10.360030 11.962117 12.438624 11.329167 8.764856 7.254363 6.814260 5.081104 4.418006 0.000000 12.407132 13.398623 8.951531 2.119226 2.656802 10.492018 8.259142 11.066549 11.537531 9.148752 11.451304 11.814902 6.848798 6.391647 6.135623 4.073406 5.089208 4.753310 2.690932 1.105161 2.200986 10.510468 12.034045 11.345689 12.485503 10.652920 12.232694 12.129322 11.051369 8.750259 7.228681 6.825863 5.045881 4.434815 1.788094 0.000000 13.012035 12.935125 8.547630 2.679052 4.670630 10.509108 8.565601 11.399452 11.270291 9.100841 11.705632 11.627458 7.247695 7.301489 6.113692 4.914660 6.269567 4.832829 4.012003 2.179383 1.103498 11.127111 12.380705 10.791989 12.239325 10.880426 12.260426 12.202143 10.809884 9.296919 8.323575 6.409694 6.640711 3.990847 2.550128 3.115405 0.000000 13.143322 12.759279 8.557087 2.679169 4.646640 10.496792 8.557492 11.369519 11.271056 9.097371 11.886398 11.412326 7.239453 7.283665 6.116498 4.903382 6.249273 4.836263 3.997193 2.178738 1.103452 10.987141 12.284406 10.906037 12.298453 11.159858 12.524770 11.886212 10.517963 9.282949 8.300902 6.421932 6.613412 4.009268 3.114748 2.549776 1.790424 0.000000 14.159401 14.314031 9.947731 3.395644 4.868873 11.820557 9.764000 12.618982 12.664017 10.416726 12.980957 12.934872 8.388400 8.237741 7.365030 5.790782 7.048697 6.001649 4.582659 2.164906 1.105364 12.225401 13.590471 12.274056 13.650076 12.161497 13.624080 13.417940 12.090081 10.419661 9.195587 7.776983 7.206104 5.274443 2.549050 2.549400 1.790588 1.790649 0.000000 C14H18Cl2N2O3 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 0 315.0673999999998 AuxInfo=1/0/N:21,20,17,18,14,15,11,12,8,9,16,13,19,10,1,2,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClO1OO1NNCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s3s6s7;s1s8;s2s9;s7;s13;s13;;s14s16;s15s16;s4s5s16;s4;s20;s8;s8;s9;s9;s11;s11;s12;s12;s7;s14;s15;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3563920 0.0826707 0.0681870 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= 14535 NPrTT= 72124 LenC2= 11095 LenP2D= 33912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.72D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 233 235 236 236 236 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1797.93663772484 -1797.70385521365 0.232782511187 -1798.17205084982 -0.468195636166 -1798.19896374534 -0.026912895525 -1798.32432497337 -0.125361228030 -1798.33421944234 -0.009894468961 -1798.33654201595 -0.002322573616 -1798.33702372876 -0.000481712808 -1798.33706060820 -0.000036879437 -1798.33717015229 -0.000109544089 -1798.33716910259 0.000001049695 -1798.33717073387 -0.000001631282 -1798.33717074053 -0.000000006656 -1798.33717084048 -0.000000099949 -1798.33717084475 -0.000000004271 -1798.33717084490 -0.000000000151 -1798.33717084493 -0.000000000030 -1798.33717084493 -0.000000000001 -1798.33717084 18 1.791531424428e+03 -7.816649151444e+03 2.435933244817e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629137. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 6.04D+02 1.98D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.77D+02 2.44D+00. 117 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 5.53D-01 8.53D-02. 117 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 4.31D-04 1.60D-03. 86 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 5.90D-08 2.33D-05. 11 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 6.50D-12 2.56D-07. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.21D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 567 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.129 3.290 210.337 -2.033 -20.117 111.071 494.364 18.352 405.193 -8.652 -67.646 181.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3090S 2018-01-28T07:49:02.000+01:00 -100.71225 -100.69455 -18.80006 -18.75345 -18.75262 -14.06509 -14.06348 -10.05276 -10.02320 -9.98560 -9.98466 -9.97595 -9.96521 -9.96284 -9.95425 -9.92531 -9.92453 -9.92144 -9.91849 -9.91172 -9.89483 -9.19082 -9.17318 -7.01665 -7.00296 -7.00270 -6.99895 -6.98538 -6.98505 -0.99989 -0.98688 -0.92195 -0.89494 -0.88044 -0.79808 -0.79008 -0.77771 -0.71894 -0.71165 -0.69722 -0.69141 -0.67230 -0.62044 -0.60633 -0.58794 -0.58356 -0.56501 -0.53279 -0.52322 -0.51169 -0.49691 -0.47643 -0.46737 -0.44941 -0.43903 -0.43445 -0.43253 -0.41703 -0.40612 -0.40069 -0.39162 -0.39080 -0.38868 -0.38346 -0.37681 -0.37651 -0.37072 -0.36495 -0.35675 -0.35062 -0.34737 -0.34091 -0.33914 -0.31854 -0.31702 -0.29656 -0.28525 -0.28055 -0.27653 -0.26472 -0.25890 -0.25233 -0.24047 -0.23760 -0.23274 -0.22323 -0.21056 -0.08469 -0.05592 -0.04978 -0.03718 -0.01931 0.01290 0.01832 0.05517 0.05656 0.07122 0.07639 0.08338 0.08492 0.09049 0.09800 0.10565 0.10782 0.11079 0.11962 0.13525 0.14112 0.14844 0.15294 0.15647 0.16236 0.16436 0.16461 0.17305 0.17693 0.18335 0.18868 0.19050 0.19326 0.20104 0.20417 0.21092 0.21877 0.22778 0.23366 0.23945 0.24716 0.25652 0.26536 0.26932 0.27107 0.27530 0.28057 0.28660 0.29029 0.29121 0.30119 0.31180 0.31783 0.32027 0.32576 0.33177 0.33908 0.35055 0.35258 0.35638 0.36210 0.36580 0.37435 0.38462 0.38969 0.39408 0.39638 0.40731 0.41459 0.43155 0.43209 0.43988 0.44445 0.45000 0.46804 0.48139 0.49534 0.50216 0.50630 0.52332 0.54369 0.55873 0.58246 0.59478 0.61135 0.62074 0.62954 0.64273 0.65198 0.66125 0.67498 0.68876 0.70396 0.70606 0.71269 0.72213 0.73046 0.75338 0.76595 0.77330 0.77931 0.80376 0.82160 0.84012 0.84291 0.85417 0.86821 0.86858 0.88719 0.90440 0.90847 0.92131 0.92953 0.94102 0.94786 0.95828 0.96435 0.99016 0.99866 1.01961 1.04044 1.04891 1.05918 1.06050 1.06543 1.07909 1.08098 1.08410 1.10400 1.11939 1.14935 1.15445 1.18286 1.21245 1.22977 1.26726 1.28001 1.32640 1.35818 1.40571 1.43498 1.46097 1.49574 1.67390 1.72700 1.76038 5.88144 5.88349 5.89838 5.90067 5.90090 5.91650 8.63316 8.66625 22.27151 22.37598 22.44599 22.47544 22.48669 22.49511 22.55871 22.56444 22.57772 22.59963 22.61819 22.65660 22.72069 22.77197 31.46850 31.50598 41.51990 41.55087 41.56166 217.50599 217.54234 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 Cl Cl O O O N N 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 -0.039982 -0.055370 -0.289429 -0.288669 -0.263695 -0.182425 -0.496055 -0.408232 -0.323541 0.286119 -0.569359 -0.576282 0.486852 -0.452094 -0.325521 0.237116 -0.338367 -0.338854 0.177499 -0.219470 -0.674546 0.237061 0.265808 0.280100 0.232697 0.274765 0.278606 0.255813 0.308029 0.318209 0.222068 0.310780 0.271170 0.270289 0.228253 0.229035 0.229888 0.229972 0.211761 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 Cl Cl O O O N N C C C C C C C C C C C C C C -0.039982 -0.055370 -0.289429 -0.288669 -0.263695 -0.182425 -0.177846 0.094637 0.189256 0.286119 -0.015988 -0.012440 0.486852 -0.230026 -0.014741 0.237116 -0.067197 -0.068565 0.177499 0.237818 -0.002925 0.00000 -3.81494692e-01 4.31917177e-01 -9.46521999e-02 3.30129080e+02 3.29047751e+00 2.10337094e+02 -2.03297162e+00 -2.01171999e+01 1.11070936e+02 -10.3768 -5.0486 -3.2306 -0.0013 -0.0013 -0.0006 9.9486 21.4761 27.4842 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.4024 21.4123 27.4473 28.8805 36.7435 61.6320 68.5576 72.4450 81.8350 92.3908 98.8145 115.5170 136.0899 163.1105 179.3282 209.7416 224.3540 242.8755 246.2778 255.6746 302.8914 319.0067 344.9408 364.8055 393.2811 407.8959 413.3860 480.2197 504.4657 516.8773 572.2847 607.9004 635.0888 656.4995 679.7283 690.5680 696.2517 713.9727 757.6087 774.8605 785.5771 792.2474 797.6675 833.9943 838.6428 850.9907 867.4624 880.4694 980.4453 988.3820 1000.2662 1003.9996 1007.5558 1023.5382 1034.9113 1046.4291 1062.1991 1071.0281 1112.4260 1122.2232 1123.5193 1136.1945 1166.7866 1183.9551 1234.7147 1248.7676 1250.4658 1252.1484 1257.3759 1263.5441 1268.3431 1302.2467 1306.9746 1343.6875 1357.7582 1359.6730 1364.6808 1387.3596 1398.8645 1423.5232 1449.5914 1457.7809 1462.9420 1465.9181 1473.7142 1486.7995 1491.5854 1506.2689 1513.4621 1586.5302 1611.5075 1617.6266 1626.4538 2995.0409 3002.2215 3008.4140 3029.3150 3060.1358 3060.6501 3066.1086 3068.1913 3091.6668 3100.4404 3106.4742 3111.4715 3144.0857 3154.3800 3163.0539 3171.6081 3202.0850 3543.1544 4.0549 6.2189 10.3490 11.8745 3.4955 4.3568 4.4762 5.2716 2.9618 4.8415 2.9131 3.1846 3.9231 3.5980 9.3588 4.3739 4.4432 6.1622 1.2765 5.4822 4.4365 5.0334 3.7375 5.0033 5.3260 3.8720 3.0192 5.1302 2.4148 4.6417 1.3931 5.7566 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