Gaussian 09 GINC-KIMIK2035 CBGUSER 000236932 EM64L-G09RevD.01 10-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 321.09339999999975 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,12,15,10,11,14,6,8,13,9,7,16,2,1,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:33ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s8s9;s9;s6;s1s7;s2s12;s13s14;s3s4s8;s11;s11;s17;s18;s19s20;s3;s10;s12;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5545.inp" -scrdir="/scratch/" chk=000236932.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 000236932 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 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 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 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 2 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 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 1 2 3 3 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 15 17 17 18 18 19 19 20 20 21 22 22 22 13 14 16 22 16 7 9 7 8 12 13 10 16 10 11 23 17 18 14 24 15 15 25 19 26 20 27 21 28 21 29 30 31 32 33 1.7105 1.7207 1.3791 1.4547 1.2088 1.3847 1.3334 1.4288 1.4376 1.426 1.4388 1.3746 1.4921 1.4417 1.4827 1.0952 1.4038 1.4047 1.3728 1.0998 1.3729 1.4226 1.0929 1.3976 1.0918 1.3965 1.089 1.3981 1.0893 1.3995 1.0891 1.0891 1.0953 1.0951 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 7 7 7 8 5 5 6 6 6 10 5 5 10 8 8 9 9 9 17 6 6 14 1 1 7 2 2 12 13 13 14 3 3 4 11 11 19 11 11 20 17 17 21 18 18 21 19 19 20 3 3 3 31 31 32 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 9 8 12 12 6 13 13 10 16 16 10 11 11 9 23 23 17 18 18 14 24 24 7 15 15 12 15 15 14 25 25 4 8 8 19 26 26 20 27 27 21 28 28 21 29 29 20 30 30 31 32 33 32 33 33 116.289 118.9207 116.6465 119.2256 124.1277 122.8402 118.2763 118.883 120.0225 120.1097 119.8678 122.0227 118.0798 119.8952 119.5346 121.1618 119.2949 120.0105 120.0091 119.9795 119.4202 119.4395 121.1372 118.9995 119.7464 121.254 119.7815 117.5113 122.7072 118.5071 121.6271 119.8657 121.1912 109.4273 129.3815 119.8311 119.845 120.3208 119.8058 120.3586 119.8305 120.1743 119.7683 120.0568 120.2015 119.8477 119.9505 120.0024 120.0308 119.9663 102.3488 109.7114 109.4617 112.039 112.1803 110.7602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 16 16 16 9 9 7 7 8 8 12 12 7 7 12 12 7 7 8 8 5 5 6 6 6 6 16 16 6 6 10 10 5 5 11 11 5 5 10 10 9 9 18 18 9 9 17 17 6 6 24 24 1 1 7 7 2 2 12 12 11 11 26 26 11 11 27 27 17 17 28 28 18 18 29 29 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 22 22 22 7 7 9 9 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 16 16 16 16 10 10 10 10 11 11 11 11 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 8 31 32 33 6 13 10 11 5 13 5 13 10 16 10 16 14 24 14 24 1 15 1 15 9 23 9 23 3 4 3 4 8 23 8 23 17 18 17 18 19 26 19 26 20 27 20 27 2 15 2 15 14 25 14 25 13 25 13 25 21 28 21 28 21 29 21 29 20 30 20 30 19 30 19 30 -0.3479 179.6593 177.4422 58.3333 -63.3982 0.1342 179.8881 0.8106 -179.742 -1.0113 179.2361 179.1213 -0.6313 0.9617 -179.0452 -179.1781 0.815 0.5152 -178.8524 -179.3416 1.2908 0.5944 -179.4243 -179.6417 0.3396 -0.1051 -179.0292 179.9018 0.9776 164.1652 -15.8268 -15.8416 164.1663 -0.8348 178.1096 179.7276 -1.328 -42.5155 137.1596 136.9441 -43.3808 -179.4824 1.1602 0.8424 -178.515 179.6396 -1.179 -0.6851 178.4962 179.93 -0.0965 -0.7134 179.26 -179.9439 -0.0544 0.075 179.9644 179.7711 -0.1203 -0.2029 179.9057 -0.385 179.9021 178.9693 -0.7436 0.0699 179.8602 -179.1159 0.6745 -0.23 -179.9588 179.4821 -0.2467 0.3883 -179.8826 -179.4018 0.3272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 13203 NPrTT= 66923 LenC2= 11044 LenP2D= 34751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.26D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00781 0.00894 0.01551 0.01625 0.01661 0.01675 0.01815 0.01876 0.01913 0.01943 0.01965 0.01973 0.02031 0.02056 0.02067 0.02085 0.02102 0.02104 0.02115 0.02117 0.02122 0.02133 0.02157 0.02171 0.02270 0.02471 0.05988 0.10146 0.10616 0.14392 0.15523 0.16000 0.16001 0.16004 0.16005 0.16015 0.16018 0.16028 0.16101 0.16632 0.18493 0.21924 0.22009 0.22900 0.23511 0.23635 0.24115 0.24697 0.24999 0.25000 0.25031 0.25055 0.25333 0.25905 0.27623 0.28436 0.31692 0.33513 0.33837 0.34029 0.34213 0.34252 0.34348 0.34384 0.34558 0.34615 0.34750 0.34898 0.34914 0.34929 0.35048 0.35445 0.37845 0.38512 0.39382 0.40517 0.40849 0.41404 0.41878 0.41990 0.44120 0.45726 0.45947 0.46238 0.46765 0.48706 0.49401 0.49814 0.51512 0.56624 0.62312 0.97481 RFO step: Lambda=-2.33691718D-08. 1 2 0.00093965 0.00000053 0.00000034 0.00000004 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 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 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 3.41809 3.43554 2.64191 2.80168 2.37412 2.59301 2.56247 2.75668 2.73992 2.70416 2.72229 2.64465 2.83565 2.71118 2.81628 2.05969 2.68951 2.68755 2.62865 2.06146 2.63011 2.68880 2.06450 2.66121 2.06748 2.66625 2.06900 2.67560 2.07027 2.67167 2.07030 2.07048 2.07613 2.08375 2.08383 2.01303 2.08773 2.01838 2.09242 2.17239 2.15750 2.07249 2.05319 2.08204 2.12438 2.07676 2.10715 2.04226 2.13377 2.11358 2.06115 2.10846 2.07839 2.13475 2.07004 2.07568 2.08738 2.12013 2.08213 2.06706 2.13399 2.08316 2.05000 2.15003 2.06106 2.11287 2.10926 2.12218 1.94828 2.21273 2.10623 2.05836 2.11860 2.10540 2.10969 2.06809 2.09941 2.08975 2.09403 2.09934 2.08892 2.09492 2.08596 2.09969 2.09754 1.82730 1.92321 1.92262 1.94238 1.94203 1.90542 0.00026 -3.14125 3.13501 1.04475 -1.05863 0.00036 3.14150 0.00092 3.14028 -0.00126 3.14078 3.14038 -0.00076 0.00088 -3.13965 -3.14076 0.00189 0.00041 3.14141 -3.14113 -0.00013 0.00145 -3.14039 -3.14057 0.00078 0.00030 -3.13963 3.14086 0.00093 -3.13510 0.00658 0.00755 -3.13396 -0.00127 3.13862 -3.14051 -0.00062 -0.01562 3.12630 3.12370 -0.01757 -3.13975 0.00180 0.00153 -3.14011 3.14002 -0.00339 -0.00125 3.13853 -3.14152 -0.00002 0.00067 -3.14101 3.14094 -0.00094 -0.00041 3.14090 3.14151 0.00021 0.00001 -3.14129 -0.00057 3.14085 3.14107 -0.00070 0.00001 3.14109 -3.13981 0.00127 -0.00070 3.14140 3.14107 -0.00002 0.00097 -3.14112 -3.14011 0.00099 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00007 0.00010 0.00003 -0.00003 0.00006 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00008 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00005 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00005 0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00006 -0.00002 0.00000 0.00004 0.00004 0.00000 0.00001 0.00000 0.00022 0.00023 0.00024 0.00000 0.00011 -0.00009 0.00009 0.00007 -0.00003 0.00005 -0.00005 -0.00005 -0.00009 -0.00003 -0.00007 0.00005 0.00001 0.00003 -0.00001 -0.00010 -0.00006 0.00000 0.00004 -0.00004 -0.00008 0.00000 -0.00004 0.00033 0.00033 0.00029 0.00028 0.00011 0.00016 -0.00008 -0.00003 0.00037 0.00051 0.00056 0.00070 0.00007 0.00003 -0.00006 -0.00011 -0.00008 -0.00001 0.00006 0.00013 -0.00005 -0.00004 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00004 0.00004 0.00002 0.00003 0.00004 0.00001 0.00008 0.00006 -0.00003 0.00003 -0.00010 -0.00004 -0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00006 -0.00002 0.00003 0.00005 -0.00004 0.00006 -0.00004 0.00004 -0.00005 -0.00007 0.00002 0.00003 -0.00003 -0.00006 0.00000 0.00002 0.00004 0.00001 -0.00004 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00009 0.00003 0.00004 -0.00005 0.00001 -0.00004 0.00000 0.00004 -0.00002 -0.00002 0.00003 -0.00001 0.00006 -0.00005 0.00001 0.00005 -0.00006 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00005 -0.00001 0.00006 -0.00009 0.00002 0.00007 0.00002 -0.00005 0.00003 -0.00001 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00002 -0.00001 -0.00004 -0.00007 0.00108 0.00112 0.00113 0.00001 0.00012 -0.00018 0.00024 0.00012 0.00002 0.00004 -0.00007 -0.00009 -0.00016 0.00000 -0.00007 0.00002 0.00007 -0.00008 -0.00002 0.00000 -0.00005 0.00009 0.00005 -0.00006 -0.00020 0.00000 -0.00014 -0.00044 -0.00047 -0.00050 -0.00054 0.00021 0.00035 -0.00023 -0.00009 0.00050 0.00039 0.00093 0.00082 -0.00013 -0.00016 -0.00003 -0.00005 0.00008 0.00024 -0.00003 0.00013 0.00004 0.00006 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00003 -0.00006 -0.00007 -0.00008 -0.00009 0.00001 0.00007 0.00003 0.00010 0.00009 0.00005 -0.00006 -0.00010 0.00006 0.00005 -0.00001 -0.00002 -0.00011 -0.00010 -0.00007 -0.00005 0.00010 0.00015 -0.00001 0.00004 0.00002 0.00009 -0.00004 -0.00007 0.00002 0.00001 -0.00006 -0.00006 -0.00009 0.00004 0.00005 0.00001 -0.00005 0.00003 -0.00001 0.00000 0.00004 -0.00003 -0.00002 0.00004 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00002 -0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00002 0.00002 -0.00003 0.00000 0.00008 -0.00008 0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00007 0.00006 -0.00008 0.00000 0.00007 -0.00011 0.00000 0.00011 0.00003 -0.00005 0.00003 -0.00001 0.00008 -0.00007 0.00000 -0.00005 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00002 -0.00003 -0.00005 0.00002 0.00000 0.00006 -0.00001 -0.00003 -0.00007 0.00130 0.00134 0.00137 0.00001 0.00023 -0.00027 0.00033 0.00020 -0.00002 0.00009 -0.00012 -0.00014 -0.00025 -0.00003 -0.00014 0.00007 0.00008 -0.00005 -0.00004 -0.00011 -0.00011 0.00009 0.00009 -0.00010 -0.00028 0.00001 -0.00018 -0.00011 -0.00014 -0.00021 -0.00025 0.00032 0.00051 -0.00031 -0.00012 0.00087 0.00091 0.00149 0.00152 -0.00006 -0.00013 -0.00009 -0.00016 0.00000 0.00022 0.00003 0.00025 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00006 -0.00006 0.00005 0.00009 0.00012 0.00016 0.00006 0.00008 -0.00015 -0.00014 0.00005 0.00001 0.00001 -0.00004 -0.00011 -0.00006 -0.00012 -0.00008 3.41819 3.43569 2.64190 2.80172 2.37414 2.59310 2.56242 2.75661 2.73994 2.70418 2.72223 2.64459 2.83556 2.71122 2.81633 2.05969 2.68946 2.68759 2.62864 2.06146 2.63015 2.68877 2.06449 2.66124 2.06748 2.66621 2.06899 2.67556 2.07026 2.67169 2.07030 2.07048 2.07612 2.08375 2.08381 2.01306 2.08771 2.01843 2.09240 2.17236 2.15747 2.07251 2.05321 2.08201 2.12438 2.07679 2.10717 2.04228 2.13374 2.11358 2.06123 2.10838 2.07843 2.13470 2.07005 2.07565 2.08739 2.12014 2.08214 2.06700 2.13405 2.08308 2.05000 2.15010 2.06095 2.11287 2.10937 2.12221 1.94822 2.21276 2.10622 2.05844 2.11853 2.10539 2.10964 2.06815 2.09941 2.08974 2.09404 2.09934 2.08896 2.09489 2.08596 2.09970 2.09752 1.82728 1.92316 1.92264 1.94238 1.94210 1.90542 0.00023 -3.14132 3.13631 1.04610 -1.05725 0.00038 -3.14146 0.00065 3.14061 -0.00107 3.14077 3.14047 -0.00089 0.00074 -3.13990 -3.14079 0.00175 0.00047 3.14149 -3.14118 -0.00017 0.00135 -3.14050 -3.14047 0.00087 0.00020 -3.13992 3.14087 0.00075 -3.13520 0.00643 0.00734 -3.13421 -0.00095 3.13912 -3.14082 -0.00075 -0.01475 3.12721 3.12519 -0.01605 -3.13981 0.00167 0.00144 -3.14027 3.14002 -0.00317 -0.00122 3.13878 -3.14152 0.00000 0.00065 -3.14100 3.14093 -0.00094 -0.00041 3.14090 3.14149 0.00018 -0.00004 -3.14135 -0.00052 3.14094 3.14119 -0.00054 0.00007 3.14117 -3.13996 0.00114 -0.00065 3.14140 3.14108 -0.00006 0.00087 -3.14118 -3.14023 0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.005515 0.000940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.714901e-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 1 2 3 3 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 15 17 17 18 18 19 19 20 20 21 22 22 22 13 14 16 22 16 7 9 7 8 12 13 10 16 10 11 23 17 18 14 24 15 15 25 19 26 20 27 21 28 21 29 30 31 32 33 1.8088 1.818 1.398 1.4826 1.2563 1.3722 1.356 1.4588 1.4499 1.431 1.4406 1.3995 1.5006 1.4347 1.4903 1.0899 1.4232 1.4222 1.391 1.0909 1.3918 1.4229 1.0925 1.4083 1.0941 1.4109 1.0949 1.4159 1.0955 1.4138 1.0956 1.0956 1.0986 1.1027 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 7 7 7 8 5 5 6 6 6 10 5 5 10 8 8 9 9 9 17 6 6 14 1 1 7 2 2 12 13 13 14 3 3 4 11 11 19 11 11 20 17 17 21 18 18 21 19 19 20 3 3 3 31 31 32 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 9 8 12 12 6 13 13 10 16 16 10 11 11 9 23 23 17 18 18 14 24 24 7 15 15 12 15 15 14 25 25 4 8 8 19 26 26 20 27 27 21 28 28 21 29 29 20 30 30 31 32 33 32 33 33 115.3384 119.618 115.6446 119.8869 124.4685 123.6155 118.7452 117.6393 119.292 121.7182 118.9898 120.7306 117.0131 122.2562 121.0993 118.095 120.8057 119.0832 122.3122 118.6046 118.9275 119.598 121.4745 119.2972 118.4341 122.2687 119.3562 117.4562 123.1876 118.09 121.0585 120.8515 121.5919 111.628 126.7801 120.678 117.9352 121.3868 120.6303 120.8766 118.493 120.2871 119.7336 119.9793 120.2835 119.6863 120.0301 119.5164 120.3033 120.1803 104.6968 110.1917 110.1581 111.2904 111.2703 109.1727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 16 16 16 9 9 7 7 8 8 12 12 7 7 12 12 7 7 8 8 5 5 6 6 6 6 16 16 6 6 10 10 5 5 11 11 5 5 10 10 9 9 18 18 9 9 17 17 6 6 24 24 1 1 7 7 2 2 12 12 11 11 26 26 11 11 27 27 17 17 28 28 18 18 29 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 16 16 22 22 22 7 7 9 9 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 16 16 16 16 10 10 10 10 11 11 11 11 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 8 31 32 33 6 13 10 11 5 13 5 13 10 16 10 16 14 24 14 24 1 15 1 15 9 23 9 23 3 4 3 4 8 23 8 23 17 18 17 18 19 26 19 26 20 27 20 27 2 15 2 15 14 25 14 25 13 25 13 25 21 28 21 28 21 29 21 29 20 30 20 30 19 30 19 0.015 -179.9806 179.6231 59.8599 -60.6548 0.0208 -180.0054 0.053 179.9249 -0.0724 179.9535 179.9304 -0.0438 0.0506 -179.8889 -179.9523 0.1083 0.0232 179.9896 -179.9738 -0.0074 0.0833 -179.9309 -179.9413 0.0445 0.0171 -179.8877 179.9582 0.0534 -179.6277 0.3769 0.4326 -179.5627 -0.0728 179.8294 -179.9379 -0.0357 -0.895 179.1238 178.9749 -1.0064 -179.8945 0.1031 0.0875 -179.915 179.9098 -0.1942 -0.0715 179.8244 -179.9958 -0.0012 0.0385 -179.9669 179.9625 -0.0539 -0.0234 179.9601 179.9955 0.0119 0.0008 -179.9828 -0.0324 179.9575 179.9701 -0.04 0.0005 179.9713 -179.8979 0.0729 -0.0399 179.9887 179.9702 -0.0012 0.0558 -179.9728 -179.9149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.09339999999975 AuxInfo=1/0/N:22,21,19,20,17,18,12,15,10,11,14,6,8,13,9,7,16,2,1,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:33ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s8s9;s9;s6;s1s7;s2s12;s13s14;s3s4s8;s11;s11;s17;s18;s19s20;s3;s10;s12;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.354648 0.000000 7.465176 6.802893 0.000000 7.026603 4.941992 2.256141 0.000000 2.937105 5.901908 4.937698 5.180654 0.000000 4.036971 4.007003 3.672900 3.010952 2.470735 0.000000 2.717021 4.518813 4.765163 4.422478 1.384706 1.428757 0.000000 5.153072 5.211359 2.344630 2.444684 2.827134 1.437633 2.439373 0.000000 4.265418 6.692250 4.092803 4.861433 1.333423 2.804559 2.341209 2.433432 0.000000 5.247132 6.423791 2.659811 3.619623 2.427996 2.435909 2.767598 1.374557 1.441684 0.000000 5.051854 8.143665 4.986735 6.141005 2.416159 4.287289 3.694174 3.785119 1.482746 2.531376 0.000000 4.530552 2.681769 4.316474 2.877911 3.750822 1.426021 2.462608 2.529959 4.227855 3.765302 5.710123 0.000000 1.710498 3.964744 6.076861 5.389655 2.423875 2.469289 1.438800 3.760329 3.643600 4.206361 4.838115 2.820060 0.000000 3.986788 1.720726 5.678014 4.188697 4.182150 2.416851 2.798413 3.760567 4.995196 4.851069 6.434355 1.372758 2.402674 0.000000 2.672249 2.691865 6.464560 5.313550 3.688699 2.842284 2.450443 4.277781 4.789757 5.061621 6.093868 2.453301 1.372886 1.422592 0.000000 6.525282 5.461069 1.379144 1.208841 4.319055 2.538765 3.818968 1.492095 3.806952 2.481636 5.012594 2.988295 5.007048 4.359967 5.235294 0.000000 4.999649 8.771563 6.119004 7.259211 2.943429 5.136218 4.288319 4.851145 2.500279 3.700011 1.403815 6.514823 5.176539 7.058920 6.504783 6.137920 0.000000 6.243595 9.061517 5.103149 6.489328 3.588168 5.135081 4.759906 4.372701 2.501025 3.043706 1.404704 6.538235 5.968464 7.387246 7.170061 5.357154 2.431998 0.000000 6.161447 10.161060 7.140788 8.478674 4.300358 6.501549 5.664762 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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 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 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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 0.74382 1.22403 0.97460 1.00917 1.09494 0.91098 1.79692 1.79015 1.80172 0.22709 0.22777 0.22746 0.85718 0.77013 0.90962 0.78983 0.65113 0.94117 0.74382 1.22404 0.97445 1.00971 1.08928 0.92450 1.78344 1.80335 1.80212 0.22823 0.22677 0.22756 0.68508 0.93681 0.91347 0.52570 0.93412 0.95673 1.13233 0.85933 0.94768 0.88245 1.20925 0.98080 1.25242 0.40028 0.14697 0.46511 1.13244 0.85922 0.97092 0.84926 1.07793 1.31086 1.02657 0.20079 0.42947 0.36229 1.15973 0.83025 0.88633 0.75742 0.99675 1.10799 0.82883 0.00753 0.13677 0.26928 1.17430 0.81372 0.75341 0.44282 0.93010 0.91377 0.78288 -0.21141 -0.18429 0.21191 1.17430 0.81376 0.75890 0.37745 0.87260 0.92238 0.80803 0.19164 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0.75483 0.51406 0.92527 0.84077 0.85640 0.01562 0.18563 0.15875 1.17440 0.81413 0.75693 0.52003 0.94531 0.83017 0.84184 0.15053 0.11815 0.08497 1.17434 0.81429 0.75436 0.66473 0.93906 0.72302 0.98485 0.16371 0.08332 0.19811 0.50807 0.19835 0.49962 0.18531 0.50807 0.21228 0.51415 0.22294 0.51965 0.23267 0.51866 0.24770 0.51907 0.24879 0.51880 0.24630 0.51446 0.25015 0.51264 0.24321 0.51341 0.24412 -1.7774 3.5878 -0.3168 4.0165 -137.1957 -125.8829 -138.6357 -1.9103 -1.6696 3.4969 -3.2909 8.0218 -4.7309 -1.9103 -1.6696 3.4969 -269.2239 213.0941 32.4363 -12.0796 42.1333 -4.5118 -53.0400 45.8983 8.8926 -22.7941 -7437.7475 -3822.2778 -320.4692 381.0552 -78.4390 498.8696 -152.1783 -82.9257 -139.5610 -1963.3077 -1344.6065 -764.5970 13.1458 -51.4662 160.5664 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 0 321.09339999999975 AuxInfo=1/0/N:22,21,19,20,17,18,12,15,10,11,14,6,8,13,9,7,16,2,1,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:33ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s8s9;s9;s6;s1s7;s2s12;s13s14;s3s4s8;s11;s11;s17;s18;s19s20;s3;s10;s12;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.519129 0.000000 7.647830 7.013078 0.000000 7.158643 5.013675 2.317995 0.000000 3.008952 6.019184 5.000080 5.226825 0.000000 4.153285 4.110462 3.759494 3.023607 2.495427 0.000000 2.810168 4.648793 4.851775 4.466232 1.372162 1.458770 0.000000 5.269104 5.327053 2.398464 2.467297 2.850666 1.449903 2.461906 0.000000 4.355799 6.838296 4.127912 4.925861 1.355998 2.850146 2.358110 2.468014 0.000000 5.331392 6.553083 2.695189 3.683150 2.425969 2.458926 2.767568 1.399487 1.434694 0.000000 5.093976 8.287769 5.037998 6.237273 2.428059 4.339926 3.701768 3.842509 1.490309 2.561571 0.000000 4.648950 2.778419 4.427556 2.881081 3.778090 1.430982 2.501210 2.549194 4.278251 3.798873 5.766649 0.000000 1.808777 4.071521 6.170721 5.416457 2.420606 2.480527 1.440573 3.776353 3.666547 4.208141 4.845377 2.840323 0.000000 4.079541 1.818010 5.809612 4.212173 4.202188 2.430698 2.831108 3.791282 5.044709 4.886203 6.480186 1.391021 2.413812 0.000000 2.757918 2.777592 6.588805 5.342425 3.708048 2.862698 2.480570 4.309883 4.837089 5.089562 6.128315 2.475120 1.391794 1.422851 0.000000 6.668433 5.616476 1.398037 1.256329 4.350080 2.577127 3.867003 1.500561 3.831595 2.499162 5.059754 3.050213 5.055013 4.439215 5.307285 0.000000 4.707637 8.807325 6.420032 7.435787 2.798288 5.160526 4.168862 4.979466 2.511690 3.837480 1.423227 6.528820 4.981521 6.993513 6.359184 6.316748 0.000000 6.511907 9.339831 4.917820 6.573528 3.744882 5.261136 4.905693 4.415512 2.551380 3.016318 1.422192 6.681369 6.157421 7.568269 7.379266 5.325408 2.446699 0.000000 5.878748 10.211160 7.450027 8.686249 4.206421 6.547356 5.576494 6.261561 3.812189 5.020082 2.460476 7.928062 6.341846 8.398927 7.728332 7.519087 1.408251 2.822876 0.000000 7.403235 10.675803 6.205841 7.963634 4.888799 6.629151 6.148432 5.825819 3.840383 4.426887 2.461308 8.056385 7.303039 8.885071 8.588661 6.710916 2.822663 1.410920 2.444558 0.000000 7.139982 11.074776 7.365697 8.924902 5.080198 7.186249 6.435204 6.624564 4.338381 5.264812 2.848466 8.610179 7.388647 9.257970 8.747981 7.695573 2.449289 2.449755 1.415865 1.413787 0.000000 9.031147 7.714842 1.482585 2.704172 6.466203 5.003822 6.221475 3.763625 5.608578 4.177122 6.462605 5.389742 7.472660 6.775102 7.729352 2.434472 7.862297 6.195283 8.835387 7.394636 8.637718 0.000000 6.376946 7.460644 2.263338 3.919573 3.410404 3.439606 3.857437 2.140845 2.201812 1.089940 2.807050 4.682662 5.298000 5.864675 6.157869 2.663267 4.216355 2.707372 5.190233 4.064070 5.136240 3.657722 0.000000 5.739744 2.925915 4.106328 2.130261 4.672626 2.186263 3.488658 2.801252 4.951489 4.185872 6.432425 1.090879 3.931180 2.170143 3.464640 2.719418 7.336893 7.184199 8.713789 8.588135 9.276038 4.808085 4.892138 0.000000 2.891756 2.901027 7.672837 6.337751 4.587481 3.955040 3.473123 5.402355 5.801177 6.152937 7.013204 3.457002 2.167840 2.193701 1.092488 6.376096 7.088093 8.316475 8.411175 9.470596 9.519377 8.787802 7.228719 4.357634 0.000000 3.701821 8.207555 6.798794 7.485396 2.400067 4.893549 3.682670 5.027112 2.681287 4.113586 2.163671 6.160961 4.227140 6.422427 5.618835 6.470072 1.094065 3.428404 2.187465 3.916495 3.449401 8.274822 4.726988 7.072522 6.245511 0.000000 7.076328 9.243776 4.060132 5.940307 4.135383 5.135560 5.090298 4.045755 2.799022 2.701158 2.195349 6.499143 6.454400 7.540454 7.557947 4.685262 3.449245 1.094867 3.917467 2.159467 3.430482 5.237885 2.029058 6.844902 8.562343 4.343990 0.000000 5.980493 10.728788 8.481220 9.603151 4.835814 7.281419 6.171247 7.149955 4.682017 5.977016 3.449995 8.612204 6.735245 8.940308 8.124933 8.469754 2.171111 3.918409 1.095537 3.438581 2.180605 9.886294 6.231279 9.466460 8.694670 2.521466 5.012997 0.000000 8.470898 11.503589 6.457782 8.414471 5.865957 7.410571 7.070531 6.460618 4.721796 5.074247 3.450374 8.820074 8.286531 9.738826 9.536960 7.160178 3.918209 2.173014 3.439269 1.095553 2.179293 7.492711 4.504065 9.258632 10.452708 5.011999 2.475825 4.346793 0.000000 8.058277 12.154516 8.347115 9.982252 6.147470 8.281488 7.509568 7.707476 5.433995 6.338406 3.944115 9.704736 8.419389 10.336824 9.789968 8.744779 3.442506 3.442518 2.184173 2.180983 1.095649 9.568534 6.149398 10.370491 10.530138 4.358829 4.331117 2.516132 2.512871 0.000000 9.688697 8.763505 2.057073 3.771004 6.956148 5.805051 6.902292 4.454851 5.938600 4.557710 6.565798 6.347569 8.227704 7.738542 8.608270 3.313478 7.988291 6.060589 8.819754 7.124300 8.447425 1.098641 3.805480 5.843174 9.683952 8.531225 5.018940 9.899692 7.065412 9.302510 0.000000 9.282544 7.570653 2.131312 2.680250 6.857067 5.214498 6.496473 4.109923 6.096730 4.682713 7.024992 5.426875 7.669888 6.776249 7.811817 2.722745 8.396991 6.832921 9.408979 8.047566 9.261710 1.102673 4.273013 4.745348 8.840201 8.752069 5.910954 10.442101 8.170644 10.203113 1.817316 0.000000 9.285259 7.571588 2.130923 2.690415 6.859528 5.216990 6.498987 4.113126 6.099188 4.685803 7.027672 5.428709 7.672255 6.777891 7.813762 2.728031 8.404027 6.830622 9.416199 8.046648 9.265545 1.102716 4.277216 4.746987 8.841953 8.761531 5.902086 10.451712 8.166332 10.207301 1.817133 1.797369 0.000000 0.2863942 0.1612186 0.1032215 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= 241 242 242 242 242 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 13203 NPrTT= 66923 LenC2= 10995 LenP2D= 34445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.62D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 240 241 242 242 242 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1778.10042922855 -1778.11219954372 -0.011770315168 -1778.29921788693 -0.187018343212 -1777.69675068118 0.602467205748 -1778.38342021705 -0.686669535872 -1778.43537366368 -0.051953446631 -1778.43802830209 -0.002654638402 -1778.43815921667 -0.000130914583 -1778.43821361216 -0.000054395496 -1778.43822342484 -0.000009812680 -1778.43831174252 -0.000088317680 -1778.43831115136 0.000000591163 -1778.43831195380 -0.000000802444 -1778.43831235690 -0.000000403098 -1778.43831241855 -0.000000061648 -1778.43831242016 -0.000000001609 -1778.43831242042 -0.000000000265 -1778.43831242045 -0.000000000029 -1778.43831242050 -0.000000000047 -1778.43831242 19 1.772869619820e+03 -7.969845835446e+03 2.526913859531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072430. IVT= 221404 IEndB= 221404 NGot= 939524096 MDV= 381138527 LenX= 381138527 LenY= 381071522 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.99294284e-01 1.41156155e+00 -1.24639249e-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 17 17 8 8 7 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 -0.027240527 -0.037639679 -0.004454442 0.045208524 -0.006839739 0.001597297 -0.017114701 -0.000148117 -0.004714268 0.068855448 0.000669055 0.018096255 0.009061018 -0.014463576 -0.003110803 0.007999208 0.001321185 0.002167293 -0.014012184 -0.005799165 -0.001681173 0.018830638 0.001068427 0.001642207 -0.002367150 0.014412873 0.001518416 -0.021942941 -0.001876565 0.001094252 0.012617775 -0.001100153 0.000607024 0.000296011 0.020400706 0.001106652 0.006711963 0.030230764 0.002856496 -0.028570504 -0.007273170 -0.002273007 0.014473360 -0.000769550 0.000708207 -0.058043000 -0.004780715 -0.014329150 0.001982716 -0.007834422 -0.004967345 0.002002612 0.005841842 0.001772749 -0.003260379 -0.006730373 -0.007145301 -0.005221740 0.006630647 0.006875348 -0.011237768 0.001643656 0.000407953 -0.004790484 0.004429102 -0.001967419 0.002801395 -0.002161731 -0.000541006 -0.003041958 -0.005108607 -0.000276464 -0.000785374 -0.000515254 -0.000058270 0.002308213 -0.000635352 -0.000398718 0.002871960 0.002307317 0.003089536 -0.002295555 -0.002135271 -0.002897984 -0.002253034 0.002532907 0.003011992 -0.004553101 0.000381600 -0.000092858 0.002258856 0.006571894 0.000142117 0.004918690 0.003131083 -0.001711505 0.003532011 0.004238382 0.003925920 0.068855448 0.013614141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1778.45829668633 -1778.45831700204 -0.000020315710 -1778.45831700538 -0.000000003334 -1778.45831705565 -0.000000050272 -1778.45831709190 -0.000000036251 -1778.45831709563 -0.000000003732 -1778.45831709570 -0.000000000073 -1778.45831709575 -0.000000000043 -1778.45831709566 0.000000000090 -1778.45831710 9 1.771712202946e+03 -7.916871707460e+03 2.501094797880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072430. IVT= 221404 IEndB= 221404 NGot= 939524096 MDV= 381138527 LenX= 381138527 LenY= 381071522 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.714332 -100.711100 -18.826771 -18.781631 -14.017869 -10.052963 -9.986265 -9.984981 -9.973683 -9.970571 -9.965793 -9.962727 -9.957337 -9.942689 -9.939578 -9.928723 -9.928499 -9.919372 -9.917432 -9.916838 -9.913891 -9.909033 -9.193314 -9.189942 -7.019170 -7.016047 -7.005417 -7.004819 -7.002131 -7.001091 -1.029135 -0.949948 -0.895697 -0.830346 -0.800410 -0.787600 -0.777964 -0.751640 -0.718300 -0.694931 -0.684873 -0.675786 -0.669601 -0.620877 -0.599028 -0.578764 -0.552832 -0.547882 -0.524537 -0.499037 -0.492928 -0.477830 -0.466293 -0.444738 -0.442530 -0.438263 -0.421263 -0.416923 -0.410487 -0.404722 -0.403272 -0.399225 -0.386605 -0.382955 -0.379797 -0.376038 -0.360804 -0.355926 -0.350471 -0.332557 -0.324208 -0.321294 -0.317055 -0.308243 -0.295109 -0.280629 -0.279664 -0.274014 -0.272836 -0.254798 -0.250374 -0.235633 -0.232959 -0.221302 -0.213377 -0.129158 -0.087268 -0.067243 -0.046265 -0.041145 -0.039313 -0.001908 -0.000969 0.026187 0.029293 0.078237 0.081809 0.092882 0.109482 0.122734 0.124533 0.125151 0.131382 0.137151 0.139852 0.149553 0.159381 0.162471 0.164975 0.178846 0.182973 0.191775 0.200004 0.203474 0.206351 0.209145 0.216670 0.227636 0.239959 0.240065 0.246466 0.252683 0.261425 0.262420 0.265554 0.275069 0.276989 0.281775 0.288789 0.293200 0.305020 0.310489 0.313997 0.323920 0.332457 0.333660 0.335589 0.337455 0.340623 0.354269 0.355945 0.359581 0.368113 0.373321 0.378406 0.380250 0.385784 0.394748 0.400117 0.402184 0.411391 0.414377 0.419597 0.431743 0.437179 0.439008 0.452670 0.461786 0.469199 0.479017 0.484447 0.492730 0.506414 0.507366 0.520218 0.538304 0.544779 0.565637 0.578546 0.593718 0.597523 0.612048 0.618430 0.629309 0.639863 0.643567 0.656667 0.661086 0.666247 0.676016 0.687437 0.702698 0.703252 0.712501 0.725903 0.734723 0.768856 0.789038 0.795628 0.805898 0.808956 0.831905 0.837109 0.856766 0.892401 0.903565 0.921853 0.928147 0.951480 0.955305 0.975585 0.985183 0.993296 1.006620 1.031923 1.041736 1.048375 1.063670 1.070339 1.084390 1.103150 1.131528 1.144503 1.173732 1.186411 1.204531 1.218659 1.228370 1.255358 1.299102 1.321453 1.330684 1.401421 1.463257 1.494710 1.512596 1.673485 1.748668 5.861815 5.874511 5.894991 5.902246 5.908190 5.920208 8.794974 8.873718 22.226439 22.400001 22.458620 22.491266 22.506278 22.531366 22.550983 22.558548 22.606145 22.624642 22.672910 22.678136 22.694373 22.721745 22.751300 22.765728 22.781153 31.553361 41.491336 41.542208 217.692945 217.787315 137.016862 137.016863 29.115952 29.116717 22.044525 15.955649 15.955718 15.954697 15.952988 15.953615 15.958429 15.953037 15.953294 15.953412 15.951654 15.952472 15.953760 15.954317 15.955740 15.955729 15.955534 15.954064 21.398156 21.398397 20.478981 20.478843 20.497523 20.497853 20.497575 20.498558 2.484284 2.819077 1.803776 1.898902 2.424473 1.611211 1.921236 2.197587 1.857886 1.863933 1.615168 1.693892 1.999222 1.649861 1.725229 1.648100 1.499940 1.714852 1.716780 1.567268 1.383259 1.612500 1.261321 1.552691 1.309696 1.677928 1.865825 1.620211 1.698605 1.030687 1.446071 1.503204 1.632848 1.542368 1.246399 1.338322 1.123032 1.886291 1.668728 1.192778 2.070012 1.579598 1.544603 1.385162 1.519163 2.397641 2.056294 1.994425 2.390106 1.711512 2.456425 1.154557 1.419346 2.031779 1.559125 1.771675 1.503230 1.806203 1.447121 1.607919 2.752462 1.920201 2.761055 2.084138 1.808235 1.216672 1.264908 1.807823 1.358624 1.557742 1.989082 1.202075 1.399645 2.021280 1.468044 1.707650 1.104471 1.621348 1.335214 1.392183 1.923327 1.254562 1.483497 1.299581 1.516535 1.186855 1.456164 1.739844 1.224648 1.273161 1.460760 1.249903 1.481590 1.310631 1.963650 1.457616 1.295532 1.829512 2.123869 1.332709 2.036012 1.401773 1.938974 2.054014 2.123319 1.347386 1.783890 1.409134 1.668071 2.152571 1.466351 1.990751 1.908122 1.647947 1.494697 1.746163 2.327337 1.510757 2.111616 1.918389 1.555419 2.051734 2.266961 2.236465 1.504013 2.253199 2.530410 1.519044 1.895340 2.085430 1.549923 2.827565 2.505753 1.712955 2.989965 2.630998 1.554499 2.236781 2.422500 3.006255 2.692091 2.478354 2.470508 3.160292 2.988515 2.695679 2.371467 2.563717 2.383490 3.036743 2.505225 2.752817 2.797656 2.688290 2.711761 2.625989 2.497473 2.605682 2.589100 2.654408 2.692929 2.511538 2.745802 2.889476 2.677481 2.809580 2.691893 2.860703 2.919567 3.012012 2.855113 2.946503 2.819109 2.735162 2.507144 3.087431 2.854171 2.790478 3.104010 2.896167 2.892606 3.132647 2.640411 3.018552 3.105400 3.004313 3.521454 2.899118 3.023648 3.105905 2.830893 3.152387 3.133626 2.905859 3.955630 3.201933 5.024052 5.318498 16.518671 16.516750 16.541435 16.558800 16.571390 16.513827 34.849501 34.905497 57.412049 57.407164 57.408222 57.391685 57.409675 57.408625 57.405682 57.400794 57.402637 57.404788 57.402191 57.399340 57.401237 57.395919 57.395361 57.380893 57.380363 80.068515 105.848349 105.839547 561.913614 562.015549 1.771712202946D+03 PT4114.399S 2018-01-10T15:38:18.000+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 Cl Cl O O N 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 0.052274 0.010830 -0.276640 -0.219738 0.019103 0.372788 -0.035561 0.171841 0.027770 -0.398383 0.348263 -0.320921 -0.289122 -0.200735 -0.250261 0.158936 -0.388724 -0.399190 -0.228054 -0.239818 -0.236460 -0.499782 0.293585 0.315061 0.279654 0.262917 0.247677 0.233641 0.232137 0.234902 0.235390 0.244147 0.242474 0.00000 -10.05296 -9.98627 -9.98498 -9.97368 -9.97057 -9.96579 -9.96273 -9.95734 -9.94269 -9.93958 -9.92872 -9.92850 -9.91937 -9.91743 -9.91684 -9.91389 -9.90903 -9.19331 -9.18994 -7.01917 -7.01605 -7.00542 -7.00482 -7.00213 -7.00109 -1.02914 -0.94995 -0.89570 -0.83035 -0.80041 -0.78760 -0.77796 -0.75164 -0.71830 -0.69493 -0.68487 -0.67579 -0.66960 -0.62088 -0.59903 -0.57876 -0.55283 -0.54788 -0.52454 -0.49904 -0.49293 -0.47783 -0.46629 -0.44474 -0.44253 -0.43826 -0.42126 -0.41692 -0.41049 -0.40472 -0.40327 -0.39922 -0.38660 -0.38296 -0.37980 -0.37604 -0.36080 -0.35593 -0.35047 -0.33256 -0.32421 -0.32129 -0.31705 -0.30824 -0.29511 -0.28063 -0.27966 -0.27401 -0.27284 -0.25480 -0.25037 -0.23563 -0.23296 -0.22130 -0.21338 -0.12916 -0.08727 -0.06724 -0.04627 -0.04115 -0.03931 -0.00191 -0.00097 0.02619 0.02929 0.07824 0.08181 0.09288 0.10948 0.12273 0.12453 0.12515 0.13138 0.13715 0.13985 0.14955 0.15938 0.16247 0.16497 0.17885 0.18297 0.19177 0.20000 0.20347 0.20635 0.20914 0.21667 0.22764 0.23996 0.24007 0.24647 0.25268 0.26143 0.26242 0.26555 0.27507 0.27699 0.28178 0.28879 0.29320 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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 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 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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 0.74384 1.22401 0.97488 1.00961 1.09449 0.91981 1.79613 1.78922 1.80194 0.22764 0.22829 0.22776 0.84109 0.75238 0.90873 0.81874 0.68887 0.96029 0.74384 1.22401 0.97476 1.01006 1.09066 0.92822 1.78215 1.80293 1.80232 0.22887 0.22714 0.22782 0.66161 0.92740 0.91262 0.56644 0.95021 0.97371 1.13239 0.85930 0.94989 0.89581 1.18959 0.97241 1.25517 0.39643 0.16585 0.47159 1.13253 0.85914 0.97415 0.86988 1.04801 1.30942 1.01911 0.20798 0.44768 0.38659 1.15972 0.83025 0.88420 0.76495 0.99987 1.09722 0.83476 0.02241 0.13812 0.27363 1.17434 0.81375 0.75165 0.47427 0.92149 0.90095 0.78175 -0.19698 -0.16973 0.21248 1.17432 0.81377 0.75984 0.38708 0.87593 0.91354 0.80411 0.20662 -0.10657 0.20897 1.17433 0.81377 0.74888 0.49155 0.92690 0.89099 0.78739 -0.12032 -0.11316 0.22762 1.17439 0.81376 0.76784 0.41487 0.93227 0.87675 0.76026 -0.08862 0.06589 0.21659 1.17434 0.81380 0.75065 0.59973 0.92636 0.96021 0.73384 0.03295 0.16455 0.21318 1.17436 0.81382 0.75412 0.45993 0.89506 0.92512 0.78309 -0.10216 -0.25595 0.21525 1.17431 0.81393 0.74803 0.58235 0.92350 0.94309 0.76959 0.10007 0.05643 0.21051 1.17448 0.81377 0.74067 0.74651 0.89061 0.82620 0.81881 -0.00958 -0.01589 0.24533 1.17449 0.81390 0.74514 0.69541 0.75958 0.95408 0.82148 -0.03572 -0.03547 0.25123 1.17435 0.81400 0.75152 0.54621 0.90136 0.94370 0.78151 0.01401 0.12676 0.21092 1.17460 0.81373 0.79816 0.27718 0.85518 0.85490 0.73797 0.07155 0.06787 0.16975 1.17439 0.81398 0.75496 0.56282 0.92926 0.94385 0.73454 0.04457 0.18645 0.21751 1.17437 0.81400 0.75104 0.56329 0.92737 0.92713 0.75926 0.06227 0.15074 0.24528 1.17441 0.81411 0.75437 0.53660 0.92448 0.92907 0.75197 0.01295 0.08652 0.24406 1.17441 0.81410 0.75363 0.53269 0.91800 0.93104 0.75748 0.02582 0.09816 0.24169 1.17444 0.81413 0.75777 0.53417 0.94167 0.90926 0.74508 0.14729 -0.02413 0.23610 1.17437 0.81431 0.75256 0.67379 0.92312 0.72585 0.97831 0.16177 0.09177 0.20114 0.51184 0.21655 0.50097 0.17193 0.50657 0.20862 0.50955 0.19991 0.51921 0.26261 0.51559 0.25325 0.51593 0.25596 0.51550 0.25234 0.51261 0.25173 0.50918 0.24344 0.50923 0.24361 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 Cl Cl O O N 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 -0.007719 -0.034774 -0.288421 -0.254491 -0.005133 0.336023 -0.037620 0.172040 0.066001 -0.369606 0.337368 -0.321798 -0.230919 -0.144100 -0.264359 0.179100 -0.362330 -0.374757 -0.228556 -0.247029 -0.235793 -0.496989 0.271612 0.327101 0.284805 0.290545 0.218177 0.231160 0.228109 0.232168 0.235657 0.247378 0.247152 0.00000 -8.98813555e-01 1.55044545e+00 1.61731410e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2846 3.9408 0.4111 4.5737 -138.5024 -121.2554 -143.8141 -0.1979 0.4670 2.4122 -3.9784 13.2686 -9.2902 -0.1979 0.4670 2.4122 -295.8774 233.0811 63.5479 -30.3731 43.2513 14.7226 -31.2244 50.1411 28.6337 -0.5675 -7680.0215 -3985.1133 -239.4864 405.6173 -1.5253 509.8459 -199.8301 -40.2969 -269.3385 -1953.4851 -1458.4165 -806.1889 -58.5617 -2.5231 159.4368 0 -1778.4583171 4.733E-9 1.721E-5 -2.9578618,9.8648752,-6.9070134,-0.1471262,0.3471938,1.7934427 C01 [X(C17H11Cl2N1O2)] -0.8988136 1.5504455 0.1617314 @ -0.000003854 -0.000011416 -0.000001771 0.000020418 0.000003166 -0.000000154 0.000001656 -0.000034685 -0.000027307 -0.000035401 -0.000006869 0.000005594 -0.000016775 0.000031360 0.000011800 -0.000029476 -0.000002748 -0.000012880 0.000036130 -0.000009789 0.000026810 -0.000039294 0.000024269 0.000002213 0.000004414 -0.000026317 -0.000050226 0.000046950 0.000003117 0.000016694 -0.000016448 -0.000021450 0.000012138 0.000028304 -0.000018327 -0.000003954 -0.000002178 0.000040251 -0.000004939 -0.000044439 0.000024967 0.000001857 0.000026010 -0.000033197 -0.000003211 0.000034415 0.000023440 0.000004252 0.000023836 0.000010342 0.000009651 -0.000010144 0.000005403 0.000008750 -0.000011058 0.000010127 -0.000002055 0.000019569 0.000006682 0.000001788 -0.000005558 -0.000020181 -0.000001197 0.000005411 0.000015938 0.000019154 -0.000003062 -0.000001495 0.000004779 -0.000000936 0.000002740 0.000000571 -0.000003402 0.000005381 -0.000001153 -0.000004267 -0.000002753 -0.000004411 -0.000006669 -0.000003404 -0.000004523 0.000002383 -0.000004347 0.000003633 -0.000004793 -0.000003575 -0.000001113 0.000001155 -0.000000933 0.000003050 -0.000004067 -0.000004214 -0.000000710 -0.000008724 0.000000551 -0.000005157 -0.000000106 -0.000002036 -0.000007977 321.09339999999975 AuxInfo=1/0/N:22,21,19,20,17,18,12,15,10,11,14,6,8,13,9,7,16,2,1,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:33ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s8s9;s9;s6;s1s7;s2s12;s13s14;s3s4s8;s11;s11;s17;s18;s19s20;s3;s10;s12;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000236932 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H11Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.09339999999975 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,12,15,10,11,14,6,8,13,9,7,16,2,1,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:33ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s8s9;s9;s6;s1s7;s2s12;s13s14;s3s4s8;s11;s11;s17;s18;s19s20;s3;s10;s12;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6231.inp" -scrdir="/scratch/" chk=000236932-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 000236932 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 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 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 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 2 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 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| 0.000335 0.000055 0.067220 0.014704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.930983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1865.6064162149 258 596 258 85 85 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 33 33 33 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 0 321.09339999999975 AuxInfo=1/0/N:22,21,19,20,17,18,12,15,10,11,14,6,8,13,9,7,16,2,1,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:33ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s8s9;s9;s6;s1s7;s2s12;s13s14;s3s4s8;s11;s11;s17;s18;s19s20;s3;s10;s12;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.519128 0.000000 7.647831 7.013078 0.000000 7.158643 5.013675 2.317996 0.000000 3.008953 6.019183 5.000080 5.226825 0.000000 4.153285 4.110462 3.759494 3.023608 2.495427 0.000000 2.810168 4.648793 4.851776 4.466232 1.372162 1.458770 0.000000 5.269105 5.327053 2.398464 2.467297 2.850666 1.449903 2.461907 0.000000 4.355799 6.838296 4.127912 4.925861 1.355998 2.850145 2.358111 2.468014 0.000000 5.331392 6.553083 2.695189 3.683150 2.425969 2.458926 2.767568 1.399487 1.434694 0.000000 5.093977 8.287768 5.037997 6.237273 2.428059 4.339926 3.701768 3.842509 1.490309 2.561570 0.000000 4.648950 2.778419 4.427557 2.881082 3.778090 1.430982 2.501211 2.549194 4.278252 3.798873 5.766649 0.000000 1.808777 4.071520 6.170721 5.416457 2.420606 2.480527 1.440573 3.776353 3.666547 4.208141 4.845377 2.840323 0.000000 4.079541 1.818010 5.809612 4.212173 4.202188 2.430698 2.831107 3.791281 5.044708 4.886203 6.480186 1.391020 2.413812 0.000000 2.757918 2.777591 6.588804 5.342425 3.708048 2.862698 2.480570 4.309883 4.837089 5.089562 6.128315 2.475119 1.391794 1.422850 0.000000 6.668433 5.616476 1.398038 1.256329 4.350079 2.577126 3.867003 1.500561 3.831594 2.499162 5.059754 3.050213 5.055012 4.439215 5.307284 0.000000 4.707637 8.807324 6.420031 7.435787 2.798288 5.160525 4.168862 4.979466 2.511690 3.837480 1.423226 6.528819 4.981521 6.993512 6.359184 6.316747 0.000000 6.511908 9.339831 4.917820 6.573528 3.744883 5.261136 4.905693 4.415512 2.551380 3.016318 1.422192 6.681369 6.157422 7.568269 7.379266 5.325408 2.446699 0.000000 5.878749 10.211159 7.450026 8.686248 4.206421 6.547355 5.576493 6.261561 3.812188 5.020081 2.460476 7.928062 6.341846 8.398926 7.728332 7.519087 1.408251 2.822875 0.000000 7.403236 10.675803 6.205841 7.963634 4.888800 6.629151 6.148432 5.825820 3.840383 4.426887 2.461309 8.056386 7.303040 8.885071 8.588662 6.710916 2.822663 1.410920 2.444558 0.000000 7.139983 11.074776 7.365697 8.924903 5.080199 7.186249 6.435204 6.624565 4.338382 5.264812 2.848467 8.610180 7.388647 9.257970 8.747982 7.695573 2.449289 2.449755 1.415865 1.413787 0.000000 9.031147 7.714842 1.482586 2.704172 6.466203 5.003822 6.221475 3.763625 5.608578 4.177122 6.462606 5.389743 7.472660 6.775101 7.729352 2.434473 7.862297 6.195284 8.835386 7.394636 8.637719 0.000000 6.376946 7.460644 2.263338 3.919572 3.410404 3.439606 3.857438 2.140845 2.201812 1.089940 2.807050 4.682662 5.298000 5.864675 6.157869 2.663267 4.216355 2.707372 5.190233 4.064071 5.136240 3.657722 0.000000 5.739744 2.925915 4.106329 2.130262 4.672626 2.186264 3.488658 2.801252 4.951489 4.185872 6.432425 1.090879 3.931180 2.170143 3.464640 2.719418 7.336893 7.184200 8.713789 8.588136 9.276039 4.808085 4.892138 0.000000 2.891756 2.901026 7.672838 6.337751 4.587481 3.955040 3.473123 5.402355 5.801178 6.152937 7.013204 3.457001 2.167840 2.193701 1.092488 6.376095 7.088093 8.316475 8.411175 9.470597 9.519378 8.787802 7.228719 4.357634 0.000000 3.701821 8.207555 6.798793 7.485395 2.400067 4.893548 3.682669 5.027112 2.681287 4.113586 2.163671 6.160961 4.227139 6.422426 5.618835 6.470072 1.094065 3.428405 2.187465 3.916496 3.449402 8.274822 4.726988 7.072522 6.245511 0.000000 7.076328 9.243775 4.060131 5.940306 4.135382 5.135559 5.090298 4.045754 2.799021 2.701157 2.195348 6.499143 6.454399 7.540453 7.557946 4.685262 3.449244 1.094867 3.917466 2.159467 3.430482 5.237885 2.029058 6.844902 8.562342 4.343990 0.000000 5.980494 10.728788 8.481220 9.603151 4.835814 7.281419 6.171248 7.149955 4.682017 5.977016 3.449996 8.612204 6.735246 8.940308 8.124934 8.469754 2.171112 3.918409 1.095538 3.438581 2.180605 9.886294 6.231279 9.466461 8.694671 2.521466 5.012996 0.000000 8.470899 11.503589 6.457781 8.414470 5.865957 7.410570 7.070531 6.460618 4.721796 5.074247 3.450374 8.820074 8.286531 9.738826 9.536960 7.160178 3.918209 2.173013 3.439269 1.095553 2.179294 7.492711 4.504065 9.258632 10.452708 5.011999 2.475825 4.346793 0.000000 8.058277 12.154515 8.347114 9.982251 6.147470 8.281487 7.509568 7.707476 5.433995 6.338406 3.944115 9.704736 8.419389 10.336823 9.789968 8.744778 3.442506 3.442518 2.184172 2.180983 1.095648 9.568534 6.149398 10.370491 10.530138 4.358829 4.331117 2.516131 2.512871 0.000000 9.688697 8.763505 2.057072 3.771004 6.956148 5.805051 6.902292 4.454851 5.938600 4.557710 6.565798 6.347569 8.227703 7.738541 8.608269 3.313478 7.988291 6.060589 8.819753 7.124300 8.447425 1.098641 3.805479 5.843174 9.683952 8.531225 5.018940 9.899692 7.065412 9.302510 0.000000 9.282544 7.570652 2.131312 2.680249 6.857067 5.214497 6.496473 4.109923 6.096729 4.682713 7.024992 5.426875 7.669887 6.776248 7.811817 2.722745 8.396990 6.832921 9.408979 8.047566 9.261710 1.102672 4.273013 4.745348 8.840201 8.752068 5.910953 10.442101 8.170643 10.203113 1.817316 0.000000 9.285259 7.571588 2.130922 2.690414 6.859528 5.216990 6.498987 4.113126 6.099187 4.685803 7.027671 5.428709 7.672255 6.777891 7.813762 2.728031 8.404027 6.830622 9.416199 8.046648 9.265545 1.102715 4.277215 4.746987 8.841952 8.761530 5.902086 10.451711 8.166331 10.207301 1.817132 1.797368 0.000000 C17H11Cl2NO2 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 0 321.09339999999975 AuxInfo=1/0/N:22,21,19,20,17,18,12,15,10,11,14,6,8,13,9,7,16,2,1,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:33ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s8s9;s9;s6;s1s7;s2s12;s13s14;s3s4s8;s11;s11;s17;s18;s19s20;s3;s10;s12;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2863942 0.1612186 0.1032215 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= 13203 NPrTT= 66923 LenC2= 10995 LenP2D= 34445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.62D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 240 240 241 242 242 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1778.13564401730 -1778.09077004637 0.044873970921 -1778.28382949618 -0.193059449804 -1777.81546710590 0.468362390282 -1778.41981075830 -0.604343652400 -1778.45388626280 -0.034075504505 -1778.45799556882 -0.004109306020 -1778.45817365118 -0.000178082355 -1778.45821047077 -0.000036819592 -1778.45821986559 -0.000009394823 -1778.45834023590 -0.000120370305 -1778.45833871859 0.000001517305 -1778.45834081060 -0.000002092009 -1778.45834083827 -0.000000027672 -1778.45834093261 -0.000000094333 -1778.45834093628 -0.000000003670 -1778.45834093644 -0.000000000165 -1778.45834093656 -0.000000000123 -1778.45834093662 -0.000000000051 -1778.45834094 19 1.771712242129e+03 -7.916871977391e+03 2.501094978110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072850. IVT= 221824 IEndB= 221824 NGot= 939524096 MDV= 381138107 LenX= 381138107 LenY= 381071102 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= 33411 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566861091. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 1.27D+03 2.00D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 3.28D+02 3.83D+00. 99 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.74D+00 1.50D-01. 99 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 2.74D-03 6.68D-03. 89 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.30D-06 1.18D-04. 25 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.38D-10 8.43D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.57D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 512 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.145 6.970 266.893 -0.042 -0.468 83.968 791.186 27.931 543.448 -0.391 -1.354 127.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2982.500S 2018-01-10T15:50:56.000+01:00 -100.71431 -100.71111 -18.82677 -18.78163 -14.01788 -10.05296 -9.98627 -9.98498 -9.97368 -9.97058 -9.96579 -9.96272 -9.95733 -9.94269 -9.93958 -9.92872 -9.92850 -9.91938 -9.91743 -9.91684 -9.91389 -9.90903 -9.19329 -9.18995 -7.01915 -7.01606 -7.00540 -7.00480 -7.00214 -7.00110 -1.02913 -0.94995 -0.89570 -0.83035 -0.80041 -0.78760 -0.77796 -0.75164 -0.71830 -0.69493 -0.68487 -0.67578 -0.66960 -0.62088 -0.59903 -0.57876 -0.55283 -0.54788 -0.52454 -0.49904 -0.49293 -0.47783 -0.46629 -0.44474 -0.44253 -0.43826 -0.42126 -0.41692 -0.41049 -0.40472 -0.40327 -0.39922 -0.38660 -0.38295 -0.37980 -0.37604 -0.36081 -0.35592 -0.35047 -0.33256 -0.32421 -0.32130 -0.31706 -0.30824 -0.29511 -0.28064 -0.27966 -0.27401 -0.27284 -0.25479 -0.25037 -0.23563 -0.23296 -0.22130 -0.21338 -0.12916 -0.08727 -0.06724 -0.04626 -0.04114 -0.03931 -0.00191 -0.00096 0.02620 0.02929 0.07824 0.08180 0.09288 0.10947 0.12272 0.12453 0.12515 0.13138 0.13715 0.13985 0.14956 0.15938 0.16247 0.16497 0.17884 0.18298 0.19178 0.20000 0.20348 0.20634 0.20913 0.21666 0.22763 0.23999 0.24006 0.24645 0.25266 0.26144 0.26237 0.26555 0.27506 0.27696 0.28177 0.28879 0.29316 0.30500 0.31049 0.31398 0.32390 0.33247 0.33365 0.33558 0.33743 0.34061 0.35426 0.35593 0.35956 0.36811 0.37331 0.37838 0.38019 0.38576 0.39470 0.40011 0.40216 0.41138 0.41437 0.41961 0.43174 0.43716 0.43900 0.45266 0.46177 0.46919 0.47902 0.48443 0.49274 0.50642 0.50738 0.52023 0.53830 0.54481 0.56560 0.57856 0.59370 0.59751 0.61203 0.61844 0.62932 0.63986 0.64356 0.65666 0.66110 0.66624 0.67604 0.68744 0.70270 0.70326 0.71250 0.72592 0.73474 0.76886 0.78906 0.79562 0.80593 0.80888 0.83191 0.83712 0.85679 0.89238 0.90356 0.92187 0.92813 0.95144 0.95532 0.97558 0.98518 0.99326 1.00663 1.03192 1.04170 1.04835 1.06365 1.07034 1.08432 1.10316 1.13153 1.14449 1.17374 1.18638 1.20453 1.21864 1.22835 1.25535 1.29906 1.32144 1.33068 1.40141 1.46323 1.49468 1.51258 1.67348 1.74868 5.86183 5.87451 5.89499 5.90226 5.90820 5.92023 8.79500 8.87373 22.22644 22.40000 22.45862 22.49127 22.50628 22.53137 22.55098 22.55855 22.60614 22.62464 22.67291 22.67814 22.69437 22.72174 22.75130 22.76573 22.78115 31.55336 41.49134 41.54221 217.69296 217.78731 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 Cl Cl O O N 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 -0.007665 -0.034684 -0.288406 -0.254500 -0.005115 0.336073 -0.037411 0.172271 0.065791 -0.369808 0.337340 -0.321943 -0.230884 -0.144245 -0.264430 0.179001 -0.362264 -0.374739 -0.228540 -0.247003 -0.235833 -0.496884 0.271685 0.327100 0.284829 0.290537 0.218194 0.231148 0.228090 0.232193 0.235625 0.247349 0.247128 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 O N C C C C C C C C C C C C C C C C C -0.007665 -0.034684 -0.288406 -0.254500 -0.005115 0.336073 -0.037411 0.172271 0.065791 -0.098124 0.337340 0.005157 -0.230884 -0.144245 0.020399 0.179001 -0.071727 -0.156545 0.002609 -0.018913 -0.003640 0.233218 0.00000 1.18646139e+00 1.35247880e+00 -1.24306315e-03 3.95144592e+02 6.96968250e+00 2.66893069e+02 -4.24123057e-02 -4.68438150e-01 8.39683024e+01 -4.6839 -4.3631 -0.0025 0.0006 0.0008 2.9489 20.6248 26.1883 32.7425 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4831 26.1688 32.7387 65.5919 78.0137 91.2225 111.4610 121.9339 133.1636 169.4228 186.2074 198.1566 205.7994 213.7167 240.4150 281.6520 293.2004 354.6687 364.8983 392.3340 401.3777 426.4290 432.5948 450.9534 480.8603 550.6927 561.1365 572.2207 606.7081 615.2668 625.5823 682.5985 696.3259 701.4540 737.5428 742.1738 789.5755 795.6500 801.7300 830.9343 855.1308 869.6300 870.4301 921.5511 924.0909 940.0879 941.9641 988.8685 989.6384 1014.8787 1018.1605 1024.1868 1062.4702 1086.4262 1095.5682 1114.5359 1143.7410 1147.2506 1173.4844 1189.9328 1197.5051 1230.7748 1278.8601 1306.5853 1322.0399 1337.2156 1351.2526 1377.4788 1390.8810 1419.4315 1424.3584 1441.0110 1451.6120 1462.4802 1477.2060 1497.7321 1524.2086 1571.5443 1587.5374 1591.9630 1611.6215 1619.8827 3007.9571 3111.0155 3127.7930 3137.3372 3149.7035 3153.5846 3161.0727 3171.0334 3183.5060 3190.2955 3202.1716 3.9114 6.3828 8.7381 4.3730 6.1911 1.2379 6.2311 6.1066 4.7486 17.5457 4.5143 5.0393 7.3285 5.5409 7.2319 7.9884 6.0841 8.0626 6.7000 9.5913 2.8139 10.6718 6.3123 5.1320 4.1092 7.3047 5.6197 4.4753 6.4348 6.4962 7.5332 3.4226 1.7417 7.1324 7.1010 9.2724 2.1912 4.3308 6.9499 7.8336 1.2699 7.4953 1.4189 1.4379 8.3798 1.4375 1.5564 6.0165 1.3708 1.3431 6.1302 2.6326 2.5103 1.7442 1.9452 1.2623 5.9985 1.5429 1.0616 1.2230 1.6375 1.9203 2.5954 2.8355 1.8619 4.4107 3.0945 5.3496 9.8412 2.9442 1.2706 2.5401 1.0493 1.0525 3.3684 3.3982 8.4871 7.8236 6.1595 7.5023 6.1510 9.2423 1.0295 1.1047 1.0848 1.0882 1.0932 1.1050 1.0961 1.1000 1.0936 1.0930 1.0908 0.0010 0.0026 0.0055 0.0111 0.0222 0.0061 0.0456 0.0535 0.0496 0.2967 0.0922 0.1166 0.1829 0.1491 0.2463 0.3734 0.3082 0.5975 0.5256 0.8698 0.2671 1.1434 0.6960 0.6149 0.5598 1.3052 1.0426 0.8634 1.3955 1.4489 1.7370 0.9396 0.4976 2.0677 2.2758 3.0092 0.8049 1.6153 2.6320 3.1867 0.5471 3.3397 0.6334 0.7195 4.2161 0.7485 0.8136 3.4664 0.7910 0.8150 3.7442 1.6270 1.6696 1.2129 1.3756 0.9238 4.6232 1.1965 0.8613 1.0203 1.3835 1.7139 2.5009 2.8520 1.9173 4.6469 3.3290 5.9805 11.2170 3.4950 1.5188 3.1076 1.3027 1.3263 4.3307 4.4913 11.6171 11.3844 9.1462 11.2025 9.4129 14.2889 5.4879 6.2993 6.2530 6.3110 6.3897 6.4746 6.4534 6.5170 6.5302 6.5543 6.5900 0.0988 0.3702 0.9963 0.4521 0.6301 0.2113 0.4409 0.0054 0.2051 0.2298 0.8897 13.8226 0.4147 0.0361 2.6290 0.1065 5.9563 20.1153 0.8774 6.2828 0.0245 8.7618 4.8870 0.8810 3.5422 0.9133 2.5975 8.2914 21.3322 0.8038 1.4635 2.4843 47.8666 21.6371 36.1379 44.9512 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