Gaussian 09 GINC-KIMIK2034 CBGUSER 000212216 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 263.03589999999986 0 1 AuxInfo=1/0/N:11,8,7,9,15,16,14,12,13,10,17,1,2,6,5,4,3/E:(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:31ClClOO1NNCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s7;s3s7;s3;s8;s1s10;s2s10;;s12s14;s13s14;s4s5s14;s7;s7;s8;s8;s9;s9;s11;s11;s11;s15;s16;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16745.inp" -scrdir="/scratch/" chk=000212216.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 000212216 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 35 35 16 16 14 14 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 34.9688527 34.9688527 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 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 2 2 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 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 1 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 16 12 13 9 10 17 6 17 29 30 31 8 9 18 19 11 20 21 22 23 12 13 24 25 26 15 16 15 16 17 27 28 1.708 1.7074 1.4745 1.3725 1.2193 1.4182 1.3999 1.0207 1.0311 1.0314 1.5331 1.5241 1.1096 1.1096 1.5263 1.1083 1.1083 1.1024 1.1022 1.4069 1.4069 1.0965 1.0965 1.0962 1.3958 1.3957 1.4014 1.4022 1.4972 1.0925 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 17 5 5 30 8 8 8 9 9 18 7 7 7 11 11 20 3 3 3 7 7 22 3 3 12 8 8 8 24 24 25 1 1 10 2 2 10 15 15 16 12 12 14 13 13 14 4 4 5 3 5 5 5 6 6 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 17 29 29 30 31 31 9 18 19 18 19 19 11 20 21 20 21 21 7 22 23 22 23 23 12 13 13 24 25 26 25 26 26 10 15 15 10 16 16 16 17 17 14 27 27 14 28 28 5 14 14 114.6422 122.4878 112.7663 124.4942 109.3102 109.7948 105.355 111.0141 110.7105 110.713 109.6368 109.6266 104.9672 111.3498 110.0199 110.0113 109.6427 109.6401 106.0371 102.3177 107.8368 108.2294 113.3928 113.3554 111.0754 119.997 120.4464 119.3513 111.6998 111.6956 111.1745 107.2896 107.3728 107.3676 118.8157 120.548 120.6359 118.8491 120.5738 120.5768 121.2283 120.6037 118.1422 119.0715 120.0387 120.8847 119.1162 120.46 120.4207 120.1652 124.9746 114.8601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 17 17 29 29 6 6 29 29 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 3 3 13 13 3 3 12 12 1 1 10 10 2 2 10 10 16 16 17 17 15 15 17 17 15 15 16 16 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 9 9 9 10 10 6 6 6 6 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 7 22 23 12 13 30 31 30 31 4 14 4 14 11 20 21 11 20 21 11 20 21 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 24 25 26 1 15 1 15 2 16 2 16 14 27 14 27 14 28 14 28 12 27 12 27 13 28 13 28 4 5 4 5 -178.6434 61.5437 -58.7008 -94.3214 90.9176 -60.9035 54.204 124.6233 -120.2691 0.8361 -179.0723 174.6502 -5.2582 -179.9939 58.233 -58.2299 -57.9812 -179.7543 63.7828 58.0047 -63.7684 179.7687 -179.4079 -63.555 64.2928 57.9561 173.8089 -58.3433 -56.7755 59.0773 -173.0748 -60.0725 60.0986 -179.9918 61.9193 -177.9096 -57.9999 177.9482 -61.8807 58.029 6.4709 -173.2816 -178.7107 1.5368 -6.2119 173.5898 178.9935 -1.2048 179.6167 0.4314 -0.6351 -179.8204 179.781 -0.8569 -0.0172 179.345 -0.6185 178.5597 -178.7332 0.4451 0.9431 -178.4192 179.1028 -0.2595 124.9864 -55.1103 -53.1853 126.718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 9591 NPrTT= 47368 LenC2= 7944 LenP2D= 24772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.22D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00326 0.00392 0.00419 0.00469 0.00715 0.01187 0.01666 0.01721 0.01783 0.02016 0.02054 0.02062 0.02085 0.02105 0.02112 0.02131 0.02269 0.03576 0.03625 0.04597 0.04628 0.04854 0.04910 0.05413 0.05516 0.05570 0.05716 0.08246 0.08283 0.11092 0.12097 0.12151 0.13389 0.14347 0.15585 0.15997 0.16000 0.16003 0.16032 0.16073 0.16321 0.20257 0.21899 0.21963 0.22027 0.23127 0.23348 0.23622 0.23995 0.24336 0.25000 0.25027 0.25249 0.25332 0.26132 0.29165 0.29507 0.29880 0.30629 0.32644 0.32693 0.32780 0.32788 0.33065 0.33420 0.33444 0.34076 0.34124 0.34187 0.34320 0.34566 0.34855 0.36206 0.40430 0.41786 0.41913 0.42598 0.42751 0.44211 0.44792 0.45205 0.45737 0.45889 0.47855 0.50951 0.91076 RFO step: Lambda=-8.95678861D-08. 1 2 3 0.00222474 0.00000280 0.00000000 0.00000234 0.00000094 0.00000094 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 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 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 3.43101 3.43160 2.83606 2.62724 2.39932 2.68592 2.63115 1.92804 1.94659 1.94844 2.92413 2.88558 2.09098 2.09131 2.91774 2.09565 2.09573 2.09402 2.09335 2.68318 2.68720 2.09000 2.08992 2.08837 2.65550 2.64917 2.67971 2.67648 2.84711 2.06736 2.06660 2.02825 2.13094 2.00640 2.12999 1.92334 1.92103 1.92136 1.95391 1.91994 1.91973 1.89906 1.90071 1.86831 1.95782 1.91228 1.91220 1.91030 1.91007 1.85851 1.86278 1.88888 1.89883 1.95106 1.94801 1.91210 2.11530 2.13181 2.03419 1.93704 1.93683 1.94301 1.87940 1.88252 1.88248 2.06898 2.07707 2.13713 2.06690 2.08002 2.13619 2.09016 2.14937 2.04341 2.08247 2.07586 2.12381 2.08591 2.12264 2.07461 2.11867 2.13598 2.02842 -3.08008 1.10059 -0.97577 -1.70388 1.50586 -1.24091 0.88140 2.08754 -2.07333 -0.00643 -3.13219 2.93514 -0.19062 -3.13814 1.01976 -1.01319 -1.02441 3.13348 1.10053 1.02938 -1.09591 -3.12886 -3.13402 -1.07185 1.07664 1.02341 3.08558 -1.04912 -1.00741 1.05476 -3.07993 -1.04426 1.04483 -3.14140 1.08217 -3.11193 -1.01498 3.11276 -1.08133 1.01562 0.09188 -3.05552 -3.11421 0.02158 -0.06790 3.06113 3.13885 -0.01530 3.12897 0.03553 -0.00680 -3.10023 3.12334 -0.02437 -0.00561 3.12987 -0.01512 3.07695 -3.13205 -0.03999 0.02114 -3.11450 3.13955 0.00390 2.76431 -0.39329 -0.35324 2.77235 -0.00002 -0.00001 0.00002 -0.00007 -0.00012 -0.00010 0.00008 0.00001 -0.00003 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0.00000 0.00000 0.00037 -0.00001 0.00020 -0.00046 0.00040 0.00053 0.00040 0.00006 0.00003 0.00003 -0.00010 0.00005 -0.00007 0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00003 -0.00005 -0.00017 0.00004 0.00007 -0.00003 0.00013 -0.00020 0.00030 -0.00011 0.00002 0.00003 0.00004 -0.00002 -0.00004 -0.00003 -0.00010 0.00004 0.00006 0.00004 -0.00010 0.00006 0.00000 -0.00004 0.00004 0.00000 0.00016 -0.00017 0.00000 -0.00007 0.00008 0.00014 0.00023 -0.00037 0.00022 0.00026 0.00018 -0.00240 -0.00221 -0.00117 -0.00006 0.00048 0.00159 0.00027 0.00031 -0.00142 -0.00138 -0.00066 -0.00069 -0.00065 -0.00073 -0.00076 -0.00072 -0.00078 -0.00081 -0.00078 -0.00111 -0.00130 -0.00111 -0.00111 -0.00131 -0.00111 -0.00100 -0.00119 -0.00100 -0.00024 -0.00024 -0.00023 -0.00019 -0.00018 -0.00017 -0.00022 -0.00022 -0.00021 0.00031 0.00011 0.00015 -0.00004 -0.00009 -0.00007 0.00009 0.00011 -0.00028 -0.00003 -0.00008 0.00016 -0.00002 -0.00002 -0.00005 -0.00004 0.00014 -0.00010 -0.00003 -0.00027 -0.00008 -0.00009 0.00008 0.00007 -0.00064 -0.00068 -0.00081 -0.00085 3.43099 3.43170 2.83618 2.62697 2.39904 2.68540 2.63153 1.92810 1.94644 1.94833 2.92411 2.88558 2.09099 2.09131 2.91771 2.09566 2.09572 2.09399 2.09331 2.68333 2.68720 2.09001 2.08992 2.08838 2.65543 2.64920 2.67973 2.67648 2.84709 2.06735 2.06660 2.02862 2.13093 2.00659 2.12953 1.92374 1.92156 1.92176 1.95397 1.91997 1.91976 1.89896 1.90076 1.86824 1.95783 1.91232 1.91217 1.91029 1.91009 1.85847 1.86273 1.88871 1.89887 1.95113 1.94798 1.91223 2.11510 2.13211 2.03408 1.93706 1.93686 1.94305 1.87938 1.88248 1.88245 2.06888 2.07710 2.13719 2.06694 2.07993 2.13625 2.09015 2.14933 2.04346 2.08246 2.07603 2.12364 2.08591 2.12257 2.07469 2.11881 2.13621 2.02804 -3.07987 1.10085 -0.97559 -1.70627 1.50365 -1.24208 0.88134 2.08802 -2.07174 -0.00615 -3.13188 2.93373 -0.19200 -3.13880 1.01907 -1.01384 -1.02514 3.13273 1.09981 1.02859 -1.09672 -3.12964 -3.13513 -1.07316 1.07553 1.02230 3.08427 -1.05023 -1.00840 1.05357 -3.08093 -1.04450 1.04460 3.14156 1.08198 -3.11211 -1.01515 3.11254 -1.08155 1.01541 0.09219 -3.05541 -3.11406 0.02153 -0.06800 3.06107 3.13893 -0.01519 3.12869 0.03550 -0.00688 -3.10007 3.12331 -0.02439 -0.00566 3.12982 -0.01497 3.07685 -3.13208 -0.04026 0.02106 -3.11459 3.13963 0.00397 2.76366 -0.39397 -0.35405 2.77150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000018 0.008939 0.002225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.392165e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 16 12 13 9 10 17 6 17 29 30 31 8 9 18 19 11 20 21 22 23 12 13 24 25 26 15 16 15 16 17 27 28 1.8156 1.8159 1.5008 1.3903 1.2697 1.4213 1.3923 1.0203 1.0301 1.0311 1.5474 1.527 1.1065 1.1067 1.544 1.109 1.109 1.1081 1.1078 1.4199 1.422 1.106 1.1059 1.1051 1.4052 1.4019 1.418 1.4163 1.5066 1.094 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 17 5 5 30 8 8 8 9 9 18 7 7 7 11 11 20 3 3 3 7 7 22 3 3 12 8 8 8 24 24 25 1 1 10 2 2 10 15 15 16 12 12 14 13 13 14 4 4 5 3 5 5 5 6 6 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 17 29 29 30 31 31 9 18 19 18 19 19 11 20 21 20 21 21 7 22 23 22 23 23 12 13 13 24 25 26 25 26 26 10 15 15 10 16 16 16 17 17 14 27 27 14 28 28 5 14 14 116.21 122.0939 114.9582 122.0396 110.1994 110.0671 110.0855 111.9507 110.0046 109.9925 108.8083 108.9027 107.0466 112.1748 109.5659 109.5613 109.4521 109.439 106.4845 106.7294 108.2248 108.7949 111.7876 111.6128 109.5554 121.1978 122.1439 116.5506 110.9844 110.9724 111.3264 107.6815 107.8607 107.8581 118.5438 119.0071 122.4483 118.4247 119.1766 122.3948 119.7572 123.1496 117.0789 119.3167 118.9382 121.6855 119.5141 121.6184 118.8666 121.3911 122.3827 116.2198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 17 17 29 29 6 6 29 29 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 3 3 13 13 3 3 12 12 1 1 10 10 2 2 10 10 16 16 17 17 15 15 17 17 15 15 16 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 9 9 9 10 10 6 6 6 6 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 7 22 23 12 13 30 31 30 31 4 14 4 14 11 20 21 11 20 21 11 20 21 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 24 25 26 1 15 1 15 2 16 2 16 14 27 14 27 14 28 14 28 12 27 12 27 13 28 13 28 4 5 4 -176.4758 63.0594 -55.9074 -97.625 86.2795 -71.099 50.5005 119.6073 -118.7932 -0.3683 -179.4611 168.1713 -10.9216 -179.802 58.4278 -58.0517 -58.6944 179.5354 63.056 58.9789 -62.7913 -179.2707 -179.5663 -61.4126 61.6867 58.6371 176.7908 -60.11 -57.7201 60.4335 -176.4672 -59.8315 59.8645 180.0108 62.0037 -178.3003 -58.154 178.3482 -61.9557 58.1906 5.2643 -175.0682 -178.4312 1.2363 -3.8906 175.39 179.8428 -0.8766 179.2765 2.0358 -0.3895 -177.6302 178.9541 -1.3964 -0.3213 179.3282 -0.8661 176.2961 -179.4533 -2.2911 1.2112 -178.4479 179.8828 0.2236 158.3832 -22.5338 -20.2394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.03589999999986 AuxInfo=1/0/N:11,8,7,9,15,16,14,12,13,10,17,1,2,6,5,4,3/E:(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:31ClClOO1NNCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s7;s3s7;s3;s8;s1s10;s2s10;;s12s14;s13s14;s4s5s14;s7;s7;s8;s8;s9;s9;s11;s11;s11;s15;s16;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.360877 0.000000 2.936386 2.946351 0.000000 6.159553 5.585316 6.437124 0.000000 5.546044 6.181050 6.372931 2.271972 0.000000 6.864352 7.432880 7.788024 2.778025 1.418168 0.000000 4.402482 4.340935 2.335797 8.544054 8.663561 10.075404 0.000000 5.471261 5.398359 3.735099 9.556478 9.886485 11.280939 1.533081 0.000000 3.515839 3.469562 1.474509 7.104043 7.372945 8.767063 1.524114 2.519732 0.000000 2.685702 2.685649 1.372496 5.075179 5.058708 6.466675 3.621261 4.891015 2.396984 0.000000 6.584537 6.507364 4.860335 10.967913 11.176052 12.585404 2.526610 1.526317 3.877493 6.139317 0.000000 1.707986 3.992000 2.407049 4.710649 4.350848 5.744868 4.500526 5.697492 3.281257 1.406895 6.953995 0.000000 3.992162 1.707435 2.412459 4.374275 4.723942 6.058094 4.472443 5.664383 3.257361 1.406872 6.919876 2.428791 0.000000 3.992348 3.993151 4.161889 2.412720 2.442123 3.783729 6.387213 7.548683 5.032390 2.793693 8.881567 2.410992 2.412215 0.000000 2.699759 4.515306 3.681695 3.507230 3.025108 4.391793 5.843382 7.003911 4.540317 2.434919 8.307074 1.395764 2.808049 1.401384 0.000000 4.514434 2.699545 3.684966 3.035125 3.545033 4.797815 5.820491 6.974682 4.520778 2.434119 8.276920 2.806683 1.395689 1.402237 2.442892 0.000000 5.216331 5.183781 5.658740 1.219266 1.399939 2.470581 7.875227 9.001897 6.495191 4.290614 10.358957 3.790565 3.770866 1.497249 2.518338 2.487675 0.000000 5.069283 3.967672 2.541811 8.734728 8.844948 10.251057 1.109568 2.187378 2.165798 3.839376 2.773016 4.926276 4.444541 6.584970 6.215389 5.838338 8.065852 0.000000 4.036416 5.020669 2.531376 8.877372 8.725169 10.140937 1.109615 2.187446 2.165701 3.844570 2.773260 4.480361 4.910024 6.599734 5.872706 6.208232 8.090083 1.760210 0.000000 5.210847 5.986329 4.064655 9.568344 9.901155 11.275323 2.177606 1.108279 2.755989 5.084807 2.166838 5.655632 5.991567 7.611916 6.934592 7.210048 9.027772 3.104106 2.553225 0.000000 6.050730 5.129587 4.070992 9.435048 10.007202 11.374756 2.177523 1.108314 2.755845 5.080602 2.166832 6.016860 5.613868 7.598750 7.228527 6.891905 9.005634 2.553148 3.104125 1.770682 0.000000 2.984775 4.278187 2.094075 7.027086 7.280474 8.649424 2.207320 2.844288 1.102364 2.663725 4.254895 3.086750 3.710894 5.020031 4.316709 4.782625 6.427144 3.109457 2.545399 2.628157 3.180324 0.000000 4.310688 2.914183 2.098986 6.836318 7.422018 8.776524 2.206717 2.849537 1.102175 2.648547 4.258102 3.716927 3.038299 4.994323 4.781105 4.268566 6.390529 2.540326 3.108426 3.188856 2.634247 1.817640 0.000000 6.393451 7.023892 5.008193 11.277463 11.278603 12.692799 2.797253 2.183902 4.209623 6.324199 1.096458 6.991628 7.259707 9.086728 8.378667 8.604014 10.574397 3.132013 2.589012 2.536921 3.092322 4.472585 4.819572 0.000000 7.093134 6.311781 5.013561 11.164982 11.371756 12.781159 2.797404 2.183866 4.209634 6.321019 1.096480 7.286350 6.952253 9.075885 8.623052 8.340078 10.555692 2.588929 3.132642 3.092289 2.536600 4.816978 4.472964 1.766100 0.000000 7.414612 7.333906 5.812029 11.723648 12.048980 13.447964 3.486418 2.177142 4.689881 7.035236 1.096180 7.820289 7.784317 9.721937 9.150507 9.117635 11.178399 3.784862 3.784991 2.503945 2.504107 4.947932 4.953098 1.766801 1.766759 0.000000 2.859417 5.607699 4.563157 3.726582 2.886369 4.101599 6.623764 7.735867 5.359356 3.423907 9.023461 2.160667 3.900498 2.174701 1.092532 3.434586 2.746979 7.086881 6.540082 7.549608 8.030427 4.972272 5.688754 9.012459 9.418014 9.843864 0.000000 5.608614 2.867804 4.574331 2.888861 3.787814 4.834738 6.595061 7.695741 5.336190 3.427910 8.981608 3.900935 2.166642 2.172121 3.433043 1.094412 2.689074 6.500415 7.076053 8.000886 7.493212 5.684167 4.917885 9.389385 8.962012 9.796837 4.337245 0.000000 5.149459 6.235173 6.114604 3.208792 1.020704 2.042877 8.422554 9.721944 7.237436 4.891706 10.933764 4.108285 4.742840 2.660057 2.910033 3.760128 2.149448 8.587699 8.367900 9.754863 9.944889 7.164348 7.420903 10.948761 11.118189 11.851753 2.708308 4.167270 0.000000 7.062948 7.910515 8.182342 2.776689 2.010366 1.031136 10.406530 11.525459 9.035759 6.839213 12.882489 6.026989 6.487180 4.120619 4.633359 5.221244 2.743963 10.670587 10.493824 11.433436 11.596541 8.811704 9.023395 13.005380 13.148770 13.694746 4.210820 5.285132 2.741142 0.000000 7.550455 7.410207 8.146398 2.712975 2.016349 1.031395 10.435353 11.638274 9.120884 6.816393 12.947580 6.277882 6.202923 4.096737 4.961938 4.867570 2.709790 10.529319 10.583065 11.701605 11.652429 9.094681 9.024105 13.121795 13.078250 13.808356 4.852203 4.670900 2.724799 1.640197 0.000000 0.7382906 0.1668153 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22404 0.97449 1.00949 1.09110 0.91925 1.79977 1.79187 1.79730 0.22693 0.22789 0.22746 0.89269 0.78872 0.85770 0.85535 0.71092 0.82506 0.74382 1.22404 0.97450 1.00948 1.09126 0.91877 1.79769 1.79644 1.79481 0.22707 0.22742 0.22774 0.86642 0.84806 0.82500 0.81169 0.79919 0.77729 1.13229 0.85940 0.93975 0.91181 0.96644 1.25693 1.22810 0.14699 0.41205 0.40098 1.13244 0.85925 0.97121 0.83964 1.28040 1.10049 1.02933 0.39820 0.24654 0.35944 1.15921 0.83118 0.83025 0.69777 0.87959 1.01064 1.19066 0.12543 0.19901 0.47180 1.15950 0.83092 0.85920 0.78252 0.83702 1.18659 0.99149 0.17393 0.45812 0.21104 1.17427 0.81422 0.72704 0.60820 0.85331 0.91145 0.90611 0.03962 0.16739 0.16031 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0.49963 0.19976 0.49905 0.19858 0.8098 0.7176 -0.5708 1.2233 -105.4717 -120.4116 -113.6754 -6.3118 -3.8553 -3.3701 7.7145 -7.2254 -0.4892 -6.3118 -3.8553 -3.3701 -60.2256 86.8552 57.9621 -1.7985 12.6218 10.0102 -34.9207 25.7966 29.6984 13.3353 -7601.4504 -1090.0289 -778.4164 53.4403 -4.2608 -166.1380 250.0539 -23.8609 266.5694 -1594.1790 -1372.3392 -307.9308 38.0824 -51.3765 -43.0800 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 0 263.03589999999986 AuxInfo=1/0/N:11,8,7,9,15,16,14,12,13,10,17,1,2,6,5,4,3/E:(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:31ClClOO1NNCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s7;s3s7;s3;s8;s1s10;s2s10;;s12s14;s13s14;s4s5s14;s7;s7;s8;s8;s9;s9;s11;s11;s11;s15;s16;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.568683 0.000000 3.037461 3.056488 0.000000 6.466153 5.422174 6.494023 0.000000 5.506734 6.472275 6.523653 2.322134 0.000000 6.853550 7.690171 7.936404 2.811433 1.421328 0.000000 4.624979 4.423084 2.429681 8.677706 8.848695 10.257166 0.000000 5.720085 5.443344 3.832674 9.697267 9.990034 11.376331 1.547380 0.000000 3.700528 3.533283 1.500780 7.246419 7.465570 8.858584 1.526985 2.548050 0.000000 2.788571 2.788907 1.390278 5.128267 5.171582 6.576500 3.722937 4.989085 2.455254 0.000000 6.862592 6.582004 4.994357 11.119471 11.367026 12.769129 2.565508 1.544003 3.923683 6.274930 0.000000 1.815611 4.093049 2.448262 4.853962 4.327549 5.743275 4.655960 5.858018 3.390928 1.419876 7.154608 0.000000 4.094167 1.815923 2.461437 4.259616 4.873232 6.185712 4.569133 5.738309 3.308572 1.422006 7.037212 2.417261 0.000000 4.105674 4.104921 4.249562 2.435361 2.462150 3.800716 6.542145 7.679512 5.146345 2.861642 9.057738 2.436573 2.434657 0.000000 2.783075 4.626801 3.742416 3.701334 2.936681 4.346400 5.999608 7.153611 4.653108 2.476244 8.500612 1.405231 2.810904 1.418042 0.000000 4.624553 2.782969 3.748185 2.866925 3.707050 4.927522 5.927208 7.049146 4.587507 2.474546 8.395844 2.809122 1.401878 1.416334 2.451634 0.000000 5.352951 5.267427 5.754555 1.269667 1.392346 2.462051 8.034254 9.131858 6.616494 4.366841 10.534096 3.842925 3.789543 1.506627 2.572415 2.493730 0.000000 5.275239 4.045404 2.637876 8.790335 9.102239 10.500624 1.106498 2.188647 2.155341 3.937577 2.806046 5.066819 4.551095 6.739774 6.363849 5.951941 8.219538 0.000000 4.260501 5.143407 2.631628 9.071939 8.967421 10.387781 1.106674 2.188623 2.156693 3.967735 2.808180 4.664651 5.037419 6.796241 6.064426 6.356163 8.299775 1.779608 0.000000 5.458617 6.029143 4.145231 9.770567 9.931747 11.301447 2.184843 1.108969 2.783161 5.173148 2.180409 5.815205 6.049031 7.732715 7.080358 7.270524 9.153552 3.102149 2.540964 0.000000 6.280142 5.124276 4.148033 9.507282 10.051014 11.402556 2.184815 1.109011 2.780136 5.148241 2.180271 6.140082 5.648956 7.680774 7.335829 6.918079 9.078377 2.542765 3.102173 1.776985 0.000000 3.212607 4.354246 2.126137 7.287539 7.320003 8.696241 2.194464 2.835330 1.108109 2.744517 4.267887 3.241506 3.769378 5.160330 4.468162 4.864520 6.583299 3.094354 2.523305 2.615341 3.166641 0.000000 4.491151 2.950430 2.133238 6.931370 7.490191 8.836014 2.192004 2.834730 1.107753 2.701576 4.264213 3.808214 3.078946 5.087479 4.875943 4.316106 6.483386 2.516881 3.093464 3.172752 2.611655 1.810183 0.000000 6.666762 7.125817 5.140651 11.476076 11.508249 12.923046 2.829045 2.197772 4.247522 6.469156 1.105982 7.207001 7.394641 9.290111 8.593743 8.749671 10.785448 3.165941 2.619651 2.545434 3.106628 4.482380 4.824809 0.000000 7.357808 6.374480 5.142975 11.251463 11.611735 13.011871 2.829104 2.197588 4.245419 6.449125 1.105940 7.472849 7.069394 9.246593 8.806368 8.457500 10.721263 2.617488 3.169682 3.106561 2.544744 4.826312 4.473811 1.785862 0.000000 7.699246 7.389781 5.945432 11.873221 12.187261 13.574585 3.530429 2.201440 4.742626 7.165441 1.105120 8.017758 7.886737 9.879735 9.334523 9.215302 11.331273 3.822377 3.823789 2.525365 2.525415 4.962226 4.959703 1.787238 1.787175 0.000000 2.885069 5.719582 4.605570 4.054445 2.689054 3.991489 6.765588 7.873617 5.455246 3.451844 9.207565 2.158522 3.903709 2.199404 1.093998 3.453902 2.836192 7.223367 6.717380 7.683534 8.126723 5.105943 5.768454 9.219149 9.593368 10.019023 0.000000 5.717743 2.934493 4.641882 2.531176 3.993653 4.999484 6.691295 7.750150 5.394771 3.469375 9.080559 3.902490 2.183732 2.167368 3.435445 1.093596 2.657987 6.608602 7.216218 8.038408 7.496113 5.751435 4.956336 9.518631 9.062879 9.868976 4.352374 0.000000 4.918052 6.649969 6.272305 3.239038 1.020277 2.070009 8.607764 9.803775 7.295033 4.997040 11.127781 3.979282 4.954779 2.652434 2.654804 3.989603 2.118216 8.896734 8.603530 9.718879 9.976789 7.109884 7.470146 11.173548 11.399635 11.980798 2.174137 4.484986 0.000000 7.208874 8.055436 8.339914 2.943087 2.022953 1.030092 10.573426 11.590827 9.121458 6.967327 13.032658 6.125609 6.564631 4.182220 4.725518 5.292066 2.814484 10.879898 10.754804 11.450687 11.565268 8.880256 9.037603 13.227702 13.327321 13.778742 4.330658 5.324954 2.747170 0.000000 7.499445 7.686086 8.270250 2.689221 2.022118 1.031071 10.623183 11.778215 9.244921 6.907981 13.153293 6.239840 6.338521 4.100698 4.882448 5.014301 2.683401 10.767803 10.803725 11.788994 11.753662 9.193485 9.153287 13.348763 13.317305 13.979103 4.706878 4.888670 2.742499 1.689288 0.000000 0.6841617 0.1626975 0.1356726 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 47368 LenC2= 7879 LenP2D= 24513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.48D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 198 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1606.17369306480 -1606.08717338922 0.086519675580 -1606.39006880381 -0.302895414594 -1606.36111621302 0.028952590791 -1606.50987006244 -0.148753849415 -1606.53500122825 -0.025131165813 -1606.53721497489 -0.002213746635 -1606.53756291737 -0.000347942485 -1606.53758396314 -0.000021045768 -1606.53758769897 -0.000003735835 -1606.53753159915 0.000056099821 -1606.53753176633 -0.000000167181 -1606.53753172083 0.000000045502 -1606.53753189081 -0.000000169978 -1606.53753190212 -0.000000011306 -1606.53753190288 -0.000000000764 -1606.53753190294 -0.000000000060 -1606.53753190298 -0.000000000038 -1606.53753190 18 1.601643248476e+03 -6.616772656354e+03 1.994211355237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.18591832e-01 2.82334821e-01 -2.24559026e-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 17 17 8 8 7 7 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 0.021280347 0.037673085 -0.026291652 0.026476883 -0.028652149 0.032413838 0.001002327 0.005194671 0.006304219 -0.021799364 -0.064533312 -0.013916863 0.003163180 0.009877300 0.002497322 -0.006634328 -0.008669131 -0.004906257 0.003480593 -0.002771703 -0.003250274 0.000837317 -0.001438166 -0.001631562 0.005828846 0.009099867 0.009212101 -0.005563281 0.003517770 0.002233697 0.006353005 -0.000928341 -0.001357275 -0.017449795 -0.027395170 0.018316057 -0.023245023 0.019091256 -0.023199527 -0.008733298 -0.001562086 0.000776583 -0.005535273 0.005446199 -0.003421905 -0.002748520 -0.007821691 0.002722299 0.011428336 0.058400220 0.012331762 -0.001371292 -0.002935797 -0.002330193 -0.001365719 -0.002035648 -0.003177729 -0.000408012 0.000620267 -0.000393554 -0.000351980 -0.000461370 0.000573882 0.003181173 -0.001532910 -0.004351711 0.003142070 -0.003895239 -0.002047323 -0.000685377 0.006270816 -0.000996751 -0.000260256 -0.001784713 0.006086067 0.005359875 -0.002179621 -0.002811232 -0.000730201 0.000437005 -0.000805085 -0.000321053 0.000354652 -0.000640784 0.005803800 -0.001952079 0.000119811 -0.000213333 0.004011639 -0.004513280 0.000078354 0.000554378 0.006455319 0.064533312 0.013800335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1606.55816525041 -1606.55824801904 -0.000082768629 -1606.55824728804 0.000000731003 -1606.55824848332 -0.000001195281 -1606.55840889664 -0.000160413321 -1606.55840874421 0.000000152423 -1606.55840891507 -0.000000170851 -1606.55840916180 -0.000000246730 -1606.55840919757 -0.000000035779 -1606.55840919923 -0.000000001658 -1606.55840919936 -0.000000000132 -1606.55840919942 -0.000000000057 -1606.55840919940 0.000000000022 -1606.55840920 13 1.600673345273e+03 -6.562044320222e+03 1.967456706234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.721161 -100.719130 -18.794875 -18.750875 -14.065358 -14.030938 -10.019535 -9.999835 -9.990564 -9.988783 -9.958480 -9.951744 -9.947384 -9.939014 -9.901439 -9.898840 -9.886700 -9.199971 -9.197951 -7.026037 -7.023991 -7.012021 -7.011341 -7.010038 -7.009312 -0.976670 -0.971008 -0.904232 -0.836628 -0.806853 -0.777001 -0.749008 -0.732626 -0.700184 -0.688369 -0.660181 -0.603155 -0.575075 -0.571971 -0.551137 -0.527647 -0.505956 -0.482561 -0.477891 -0.473282 -0.454193 -0.434485 -0.424131 -0.412153 -0.408670 -0.399046 -0.388893 -0.383563 -0.368626 -0.361694 -0.353768 -0.349771 -0.329676 -0.324713 -0.322586 -0.300698 -0.298012 -0.290818 -0.288168 -0.284865 -0.279687 -0.243472 -0.242128 -0.239072 -0.235659 -0.225309 -0.221780 -0.093733 -0.069793 -0.052425 -0.014342 -0.004685 0.038012 0.041983 0.056916 0.074549 0.087948 0.089537 0.112892 0.119630 0.123600 0.132947 0.135209 0.140667 0.145564 0.151136 0.164226 0.170469 0.173836 0.180464 0.185554 0.191540 0.197033 0.216659 0.225219 0.234304 0.239048 0.245438 0.256109 0.260027 0.269429 0.272313 0.282162 0.289842 0.291742 0.306126 0.310275 0.317479 0.321791 0.324478 0.346041 0.352210 0.356237 0.361723 0.373541 0.384898 0.386784 0.390597 0.401822 0.408842 0.412774 0.423530 0.436289 0.443661 0.459338 0.465995 0.469802 0.486900 0.490829 0.500210 0.512510 0.516856 0.525115 0.538642 0.568389 0.590155 0.604237 0.616736 0.622199 0.635170 0.668817 0.686440 0.697867 0.701548 0.716705 0.745992 0.761583 0.776487 0.827121 0.835351 0.840316 0.852012 0.867961 0.880883 0.889874 0.915160 0.923183 0.933166 0.946945 0.955956 0.980480 0.982942 0.998421 1.001118 1.018618 1.037630 1.049796 1.077950 1.090485 1.100583 1.126706 1.138314 1.143338 1.168965 1.171438 1.187176 1.238968 1.256976 1.292473 1.377660 1.403380 1.423375 1.669512 1.759472 5.866658 5.870997 5.890182 5.900802 5.906868 5.917816 8.779885 8.855743 22.233234 22.472041 22.486312 22.534638 22.567390 22.578752 22.629021 22.633858 22.656191 22.675757 22.758237 31.388511 31.455187 41.541276 41.552671 217.678471 217.767049 137.016895 137.016886 29.116591 29.117803 22.046957 22.050481 15.956469 15.955483 15.955067 15.955062 15.959124 15.953898 15.953702 15.953303 15.959186 15.957254 15.957729 21.398411 21.398398 20.478992 20.479012 20.497742 20.498298 20.497662 20.498282 2.488268 2.328034 2.289776 1.889321 2.544373 2.298226 2.154038 1.484941 1.857882 2.132043 1.589683 1.736784 1.661141 1.752623 1.690560 1.239384 1.487372 1.644120 1.544106 1.341401 1.680655 0.983822 1.705216 1.362147 1.750280 1.837316 1.077053 1.193765 1.671083 1.791695 1.344840 1.843583 1.632097 1.669486 1.278763 1.378106 1.493033 1.948804 1.089887 2.327197 2.401632 1.970900 2.149214 1.900725 1.937831 1.961186 2.173596 1.799942 1.593384 2.785235 2.235087 2.605851 1.935026 1.802981 1.413582 1.726416 1.224098 1.108198 1.943596 1.662497 1.059517 1.456319 1.406708 1.347460 1.454743 1.579999 1.397209 1.201180 0.830628 1.531858 1.514306 1.559987 1.361066 1.663697 1.516697 1.619380 1.600509 1.515611 1.772245 1.587575 1.225032 1.720794 1.584667 1.315669 1.272960 1.433063 1.638039 1.682223 2.046854 1.722746 1.652088 1.867634 1.499504 1.971719 1.757029 2.480107 2.308861 1.922285 2.027992 1.861588 1.994137 1.604284 2.418518 2.458759 1.732881 2.446697 2.022325 2.243097 2.038736 2.346530 2.254239 2.144137 2.323977 2.724559 2.612734 2.461735 2.538119 2.303660 2.434168 2.659236 2.637030 2.847136 2.756120 2.856550 2.874296 2.666748 2.749665 2.625793 2.559355 2.548793 2.769004 3.034542 2.827743 2.847482 2.844667 2.929935 2.836796 3.035731 3.047511 2.998502 3.065230 2.942066 3.080606 2.827899 2.999542 2.710824 2.974243 2.574887 3.119418 2.650990 2.719720 3.266725 2.891382 3.208779 2.981709 2.925756 3.015585 3.157742 3.043358 3.012486 3.505328 2.835265 5.153006 5.357269 16.516429 16.515983 16.576365 16.568620 16.523563 16.511243 34.851165 34.896676 57.408706 57.410569 57.412606 57.407059 57.403106 57.404730 57.388656 57.390943 57.372253 57.399373 57.384015 80.092697 80.054152 105.844693 105.841946 561.905100 562.002176 1.600673345273D+03 PT2548.600S 2017-11-18T21:19:34.000+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 Cl Cl O O N N 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 0.036163 0.039322 -0.254731 -0.216933 -0.395555 -0.490320 -0.361927 -0.348424 -0.306495 0.592500 -0.700735 -0.317107 -0.322783 0.396710 -0.430994 -0.415935 0.079010 0.215284 0.214745 0.196756 0.197281 0.219932 0.220872 0.216330 0.216592 0.220168 0.279292 0.280370 0.337629 0.300610 0.302373 0.00000 -14.03094 -10.01953 -9.99983 -9.99056 -9.98878 -9.95848 -9.95174 -9.94738 -9.93901 -9.90144 -9.89884 -9.88670 -9.19997 -9.19795 -7.02604 -7.02399 -7.01202 -7.01134 -7.01004 -7.00931 -0.97667 -0.97101 -0.90423 -0.83663 -0.80685 -0.77700 -0.74901 -0.73263 -0.70018 -0.68837 -0.66018 -0.60316 -0.57508 -0.57197 -0.55114 -0.52765 -0.50596 -0.48256 -0.47789 -0.47328 -0.45419 -0.43448 -0.42413 -0.41215 -0.40867 -0.39905 -0.38889 -0.38356 -0.36863 -0.36169 -0.35377 -0.34977 -0.32968 -0.32471 -0.32259 -0.30070 -0.29801 -0.29082 -0.28817 -0.28487 -0.27969 -0.24347 -0.24213 -0.23907 -0.23566 -0.22531 -0.22178 -0.09373 -0.06979 -0.05243 -0.01434 -0.00469 0.03801 0.04198 0.05692 0.07455 0.08795 0.08954 0.11289 0.11963 0.12360 0.13295 0.13521 0.14067 0.14556 0.15114 0.16423 0.17047 0.17384 0.18046 0.18555 0.19154 0.19703 0.21666 0.22522 0.23430 0.23905 0.24544 0.25611 0.26003 0.26943 0.27231 0.28216 0.28984 0.29174 0.30613 0.31027 0.31748 0.32179 0.32448 0.34604 0.35221 0.35624 0.36172 0.37354 0.38490 0.38678 0.39060 0.40182 0.40884 0.41277 0.42353 0.43629 0.44366 0.45934 0.46599 0.46980 0.48690 0.49083 0.50021 0.51251 0.51686 0.52512 0.53864 0.56839 0.59015 0.60424 0.61674 0.62220 0.63517 0.66882 0.68644 0.69787 0.70155 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-0.45216 0.03828 -0.04603 -0.29086 0.01804 0.03308 0.22984 -0.10610 0.24001 -0.14643 -0.63839 -0.51621 0.02245 0.10333 0.15617 0.16715 -0.30791 -0.73844 -1.28111 -0.91895 0.65275 -0.11620 -0.32766 -0.01885 -0.11503 0.44925 0.01903 0.22719 0.05912 -0.36209 0.05566 -0.02318 0.11835 -0.01108 0.01523 0.01834 0.00710 0.22341 0.27708 0.06549 -0.05652 -0.06263 0.03685 0.08962 -0.04508 -0.00113 0.00419 0.00425 -0.00070 -0.00416 0.00830 -0.02286 -0.00030 -0.02369 0.01596 0.00840 0.00433 0.02311 -0.03371 -0.02441 0.00854 0.00337 -0.00732 -0.01222 -0.06772 0.05299 0.01178 -0.00154 -0.00469 -0.00007 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22401 0.97481 1.00994 1.09196 0.92532 1.80020 1.78909 1.79799 0.22732 0.22855 0.22788 0.89287 0.74768 0.86063 0.89708 0.70374 0.87565 0.74384 1.22401 0.97484 1.00991 1.09209 0.92518 1.79683 1.79471 1.79573 0.22757 0.22796 0.22815 0.84997 0.82091 0.83075 0.83473 0.80285 0.83517 1.13233 0.85939 0.94198 0.91398 0.95174 1.26860 1.21024 0.16073 0.41910 0.40149 1.13253 0.85918 0.97322 0.86165 1.27991 1.05694 1.03627 0.42774 0.25442 0.38585 1.15918 0.83119 0.82550 0.71225 0.89053 0.99423 1.20004 0.13775 0.17324 0.47668 1.15943 0.83104 0.85171 0.77199 0.83770 1.21258 0.97826 0.18244 0.48048 0.19345 1.17428 0.81424 0.72717 0.60865 0.84570 0.91736 0.90608 0.03345 0.17685 0.16027 1.17430 0.81432 0.72395 0.60859 0.85142 0.90556 0.89462 0.04917 0.16486 0.15488 1.17448 0.81408 0.74865 0.63874 0.79874 0.90743 0.85463 0.04692 0.16156 0.13739 1.17438 0.81393 0.76698 0.25650 0.80713 0.88505 0.85561 -0.00753 -0.12839 0.02096 1.17426 0.81437 0.72520 0.68559 0.87285 0.91467 0.91328 0.14773 0.22039 0.21780 1.17447 0.81386 0.74128 0.72209 0.92039 0.79140 0.83173 0.06087 0.05853 0.16660 1.17447 0.81386 0.74117 0.72568 0.89690 0.83447 0.81351 0.05396 0.05640 0.15569 1.17435 0.81395 0.75435 0.46000 0.89342 0.87842 0.83712 -0.05358 -0.14681 0.03499 1.17434 0.81399 0.74786 0.54917 0.90216 0.88106 0.84458 0.11018 0.14860 0.19989 1.17436 0.81396 0.75181 0.56407 0.89635 0.90347 0.82135 0.08312 0.18749 0.19902 1.17452 0.81399 0.79001 0.23567 0.89979 0.84474 0.74811 0.12183 0.04855 0.18402 0.51097 0.27428 0.51105 0.27546 0.51369 0.29137 0.51361 0.29028 0.51456 0.27118 0.51389 0.26999 0.51058 0.27618 0.51057 0.27553 0.51107 0.27089 0.51135 0.23210 0.50358 0.19559 0.49346 0.17399 0.49711 0.19675 0.49538 0.19422 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 Cl Cl O O N N 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 -0.018552 -0.015161 -0.259564 -0.267724 -0.400578 -0.499077 -0.364047 -0.341670 -0.282611 0.555388 -0.686135 -0.281213 -0.266110 0.353792 -0.371841 -0.394995 0.138758 0.214755 0.213492 0.194942 0.196101 0.214269 0.216122 0.213234 0.213893 0.218043 0.256558 0.300837 0.332546 0.306145 0.310403 0.00000 2.62844405e-01 3.45393768e-01 -7.03046268e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6681 0.8779 -1.7870 2.1001 -102.0596 -122.0661 -114.1034 -7.6546 -1.0299 0.2938 10.6835 -9.3231 -1.3604 -7.6546 -1.0299 0.2938 -53.6845 79.7738 31.5024 0.0828 15.4683 -7.8381 -36.0217 19.0836 12.4285 -3.8569 -7680.2858 -1277.8191 -703.8315 29.5245 -39.4237 -177.7170 293.6931 -26.4651 307.5270 -1664.8975 -1388.0418 -320.2669 137.2884 -18.4056 -23.7118 0 -1606.5584092 3.341E-9 3.841E-5 7.9428845,-6.9314797,-1.0114048,-5.6909799,-0.765669,0.2184555 C01[X(C11H14Cl2N2O2)] 0.2628444 0.3453938 -0.7030463 @ -0.000004934 -0.000017525 0.000011884 -0.000004936 0.000001161 -0.000010560 -0.000094415 0.000000537 -0.000030654 0.000039775 0.000109069 -0.000015407 -0.000155948 0.000064149 -0.000050270 0.000110424 -0.000053076 0.000009523 0.000001453 -0.000005355 -0.000012366 0.000005432 0.000005613 0.000005860 0.000032150 -0.000021390 -0.000008518 0.000096741 -0.000008494 0.000043644 -0.000010500 -0.000000720 -0.000007233 -0.000026982 0.000041707 -0.000020117 0.000003063 -0.000014851 0.000007197 -0.000017773 0.000027430 -0.000032547 0.000013874 0.000001548 0.000017436 0.000003196 -0.000000771 0.000006129 0.000006439 -0.000205612 0.000045653 -0.000006005 0.000002772 0.000000970 0.000001477 0.000000916 0.000002636 -0.000000906 0.000000810 -0.000004096 0.000000240 0.000002995 -0.000004161 -0.000005848 0.000010954 0.000008356 0.000003393 0.000006001 0.000000321 0.000002041 0.000002315 -0.000001768 0.000002447 0.000001789 -0.000002314 0.000003663 0.000003719 -0.000002412 -0.000006295 -0.000001692 0.000001746 -0.000001087 -0.000003794 0.000000149 0.000017781 0.000005148 0.000025665 0.000000509 0.000018708 0.000026435 -0.000008470 0.000025939 -0.000011180 263.03589999999986 AuxInfo=1/0/N:11,8,7,9,15,16,14,12,13,10,17,1,2,6,5,4,3/E:(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:31ClClOO1NNCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s7;s3s7;s3;s8;s1s10;s2s10;;s12s14;s13s14;s4s5s14;s7;s7;s8;s8;s9;s9;s11;s11;s11;s15;s16;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000212216 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.03589999999986 0 1 AuxInfo=1/0/N:11,8,7,9,15,16,14,12,13,10,17,1,2,6,5,4,3/E:(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:31ClClOO1NNCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s7;s3s7;s3;s8;s1s10;s2s10;;s12s14;s13s14;s4s5s14;s7;s7;s8;s8;s9;s9;s11;s11;s11;s15;s16;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31574.inp" -scrdir="/scratch/" chk=000212216-Freq.chk nprocshared=4 mem=3GB #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 000212216 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 35 35 16 16 14 14 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 34.9688527 34.9688527 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000066 0.100858 0.030106 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.327923e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1387.3558302109 214 488 214 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 263.03589999999986 AuxInfo=1/0/N:11,8,7,9,15,16,14,12,13,10,17,1,2,6,5,4,3/E:(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:31ClClOO1NNCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s7;s3s7;s3;s8;s1s10;s2s10;;s12s14;s13s14;s4s5s14;s7;s7;s8;s8;s9;s9;s11;s11;s11;s15;s16;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.568683 0.000000 3.037461 3.056488 0.000000 6.466153 5.422174 6.494023 0.000000 5.506734 6.472275 6.523654 2.322134 0.000000 6.853550 7.690171 7.936405 2.811433 1.421328 0.000000 4.624979 4.423083 2.429681 8.677706 8.848695 10.257166 0.000000 5.720086 5.443344 3.832674 9.697267 9.990034 11.376331 1.547380 0.000000 3.700528 3.533284 1.500780 7.246419 7.465570 8.858584 1.526985 2.548050 0.000000 2.788572 2.788907 1.390279 5.128267 5.171582 6.576500 3.722937 4.989085 2.455254 0.000000 6.862593 6.582004 4.994357 11.119471 11.367026 12.769129 2.565508 1.544003 3.923682 6.274930 0.000000 1.815611 4.093049 2.448262 4.853962 4.327549 5.743275 4.655959 5.858017 3.390928 1.419876 7.154608 0.000000 4.094168 1.815923 2.461437 4.259616 4.873232 6.185713 4.569133 5.738309 3.308572 1.422006 7.037211 2.417261 0.000000 4.105674 4.104921 4.249563 2.435361 2.462150 3.800716 6.542145 7.679512 5.146345 2.861642 9.057738 2.436574 2.434657 0.000000 2.783076 4.626800 3.742416 3.701334 2.936681 4.346400 5.999608 7.153611 4.653108 2.476244 8.500612 1.405231 2.810904 1.418041 0.000000 4.624554 2.782969 3.748186 2.866925 3.707050 4.927521 5.927208 7.049146 4.587507 2.474546 8.395844 2.809123 1.401878 1.416334 2.451634 0.000000 5.352951 5.267426 5.754556 1.269667 1.392346 2.462052 8.034253 9.131858 6.616494 4.366841 10.534095 3.842925 3.789543 1.506627 2.572415 2.493730 0.000000 5.275240 4.045404 2.637876 8.790335 9.102239 10.500624 1.106498 2.188647 2.155341 3.937578 2.806046 5.066818 4.551095 6.739774 6.363849 5.951941 8.219537 0.000000 4.260501 5.143407 2.631628 9.071940 8.967422 10.387782 1.106675 2.188623 2.156693 3.967735 2.808180 4.664651 5.037420 6.796242 6.064427 6.356164 8.299776 1.779609 0.000000 5.458619 6.029144 4.145231 9.770567 9.931748 11.301448 2.184844 1.108969 2.783161 5.173148 2.180408 5.815206 6.049032 7.732716 7.080359 7.270524 9.153552 3.102150 2.540965 0.000000 6.280142 5.124276 4.148033 9.507282 10.051015 11.402556 2.184814 1.109010 2.780136 5.148242 2.180270 6.140082 5.648957 7.680774 7.335829 6.918079 9.078377 2.542765 3.102174 1.776985 0.000000 3.212608 4.354246 2.126137 7.287539 7.320003 8.696241 2.194463 2.835330 1.108108 2.744518 4.267887 3.241506 3.769379 5.160330 4.468163 4.864521 6.583299 3.094353 2.523305 2.615341 3.166641 0.000000 4.491152 2.950430 2.133238 6.931370 7.490191 8.836014 2.192004 2.834729 1.107753 2.701576 4.264213 3.808214 3.078946 5.087479 4.875943 4.316106 6.483386 2.516881 3.093465 3.172752 2.611655 1.810183 0.000000 6.666762 7.125817 5.140650 11.476076 11.508249 12.923046 2.829045 2.197772 4.247522 6.469156 1.105982 7.207001 7.394641 9.290111 8.593743 8.749671 10.785448 3.165941 2.619651 2.545434 3.106627 4.482380 4.824808 0.000000 7.357808 6.374480 5.142974 11.251463 11.611734 13.011871 2.829103 2.197588 4.245419 6.449125 1.105940 7.472848 7.069394 9.246593 8.806368 8.457500 10.721263 2.617488 3.169681 3.106561 2.544743 4.826311 4.473811 1.785862 0.000000 7.699246 7.389781 5.945432 11.873221 12.187261 13.574586 3.530429 2.201441 4.742626 7.165441 1.105120 8.017757 7.886738 9.879736 9.334523 9.215302 11.331273 3.822377 3.823789 2.525365 2.525415 4.962225 4.959703 1.787238 1.787175 0.000000 2.885069 5.719582 4.605570 4.054446 2.689054 3.991489 6.765588 7.873617 5.455246 3.451844 9.207565 2.158523 3.903709 2.199404 1.093999 3.453902 2.836192 7.223367 6.717381 7.683535 8.126723 5.105943 5.768454 9.219149 9.593368 10.019023 0.000000 5.717744 2.934493 4.641883 2.531177 3.993653 4.999484 6.691295 7.750150 5.394772 3.469375 9.080559 3.902490 2.183732 2.167368 3.435445 1.093596 2.657987 6.608602 7.216219 8.038409 7.496114 5.751436 4.956336 9.518631 9.062879 9.868977 4.352375 0.000000 4.918052 6.649969 6.272306 3.239039 1.020277 2.070009 8.607765 9.803775 7.295033 4.997040 11.127781 3.979283 4.954780 2.652434 2.654804 3.989604 2.118217 8.896735 8.603531 9.718880 9.976789 7.109885 7.470147 11.173548 11.399635 11.980798 2.174137 4.484986 0.000000 7.208873 8.055435 8.339914 2.943086 2.022952 1.030091 10.573426 11.590827 9.121457 6.967327 13.032658 6.125609 6.564631 4.182219 4.725518 5.292065 2.814484 10.879897 10.754804 11.450687 11.565268 8.880256 9.037603 13.227702 13.327320 13.778742 4.330658 5.324954 2.747170 0.000000 7.499445 7.686085 8.270250 2.689221 2.022118 1.031072 10.623183 11.778215 9.244921 6.907981 13.153293 6.239841 6.338522 4.100698 4.882448 5.014301 2.683402 10.767803 10.803726 11.788995 11.753663 9.193485 9.153287 13.348763 13.317305 13.979103 4.706878 4.888670 2.742499 1.689288 0.000000 C11H14Cl2N2O2 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 0 263.03589999999986 AuxInfo=1/0/N:11,8,7,9,15,16,14,12,13,10,17,1,2,6,5,4,3/E:(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:31ClClOO1NNCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s7;s3s7;s3;s8;s1s10;s2s10;;s12s14;s13s14;s4s5s14;s7;s7;s8;s8;s9;s9;s11;s11;s11;s15;s16;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6841616 0.1626975 0.1356726 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= 9591 NPrTT= 47368 LenC2= 7879 LenP2D= 24513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.48D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 198 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1606.21135093013 -1605.53165120314 0.679699726987 -1606.18228264628 -0.650631443136 -1606.52007314002 -0.337790493737 -1606.54131415063 -0.021241010611 -1606.55670812536 -0.015393974732 -1606.55785216752 -0.001144042161 -1606.55811921523 -0.000267047709 -1606.55816856595 -0.000049350718 -1606.55819046617 -0.000021900220 -1606.55819566271 -0.000005196543 -1606.55839041161 -0.000194748904 -1606.55839065272 -0.000000241107 -1606.55839044733 0.000000205391 -1606.55839076031 -0.000000312980 -1606.55839078401 -0.000000023704 -1606.55839078523 -0.000000001215 -1606.55839078529 -0.000000000061 -1606.55839078531 -0.000000000015 -1606.55839079 19 1.600673410809e+03 -6.562044308760e+03 1.967456676955e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604962. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.06D-14 1.04D-09 XBig12= 3.81D+02 1.08D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.06D-14 1.04D-09 XBig12= 1.18D+02 2.14D+00. 93 vectors produced by pass 2 Test12= 1.06D-14 1.04D-09 XBig12= 7.47D-01 1.03D-01. 93 vectors produced by pass 3 Test12= 1.06D-14 1.04D-09 XBig12= 7.47D-04 2.73D-03. 68 vectors produced by pass 4 Test12= 1.06D-14 1.04D-09 XBig12= 1.28D-07 2.99D-05. 9 vectors produced by pass 5 Test12= 1.06D-14 1.04D-09 XBig12= 1.49D-11 2.73D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.04D-09 XBig12= 1.87D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 451 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.809 1.306 171.423 9.676 -1.750 89.954 364.138 -2.601 358.004 29.830 -12.728 147.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1601.600S 2017-11-18T21:27:22.000+01:00 -100.72118 -100.71911 -18.79488 -18.75087 -14.06536 -14.03094 -10.01953 -9.99983 -9.99057 -9.98878 -9.95848 -9.95174 -9.94738 -9.93901 -9.90144 -9.89884 -9.88670 -9.19999 -9.19793 -7.02605 -7.02397 -7.01204 -7.01136 -7.01002 -7.00929 -0.97667 -0.97101 -0.90423 -0.83663 -0.80685 -0.77700 -0.74901 -0.73263 -0.70018 -0.68837 -0.66018 -0.60315 -0.57508 -0.57197 -0.55114 -0.52765 -0.50596 -0.48256 -0.47789 -0.47328 -0.45419 -0.43449 -0.42413 -0.41215 -0.40867 -0.39905 -0.38889 -0.38356 -0.36863 -0.36169 -0.35377 -0.34977 -0.32968 -0.32471 -0.32259 -0.30070 -0.29801 -0.29082 -0.28817 -0.28487 -0.27968 -0.24347 -0.24213 -0.23907 -0.23566 -0.22531 -0.22178 -0.09373 -0.06979 -0.05243 -0.01434 -0.00469 0.03801 0.04198 0.05692 0.07455 0.08795 0.08954 0.11290 0.11963 0.12360 0.13295 0.13521 0.14066 0.14557 0.15114 0.16424 0.17047 0.17384 0.18046 0.18555 0.19154 0.19705 0.21666 0.22521 0.23430 0.23905 0.24542 0.25612 0.26002 0.26942 0.27232 0.28215 0.28982 0.29173 0.30612 0.31027 0.31750 0.32179 0.32448 0.34604 0.35221 0.35623 0.36171 0.37352 0.38489 0.38679 0.39060 0.40183 0.40882 0.41276 0.42355 0.43629 0.44366 0.45934 0.46599 0.46981 0.48690 0.49083 0.50019 0.51252 0.51687 0.52512 0.53863 0.56840 0.59016 0.60424 0.61673 0.62221 0.63517 0.66881 0.68642 0.69786 0.70155 0.71672 0.74598 0.76156 0.77648 0.82712 0.83534 0.84032 0.85202 0.86797 0.88088 0.88988 0.91515 0.92318 0.93316 0.94694 0.95595 0.98048 0.98295 0.99842 1.00112 1.01862 1.03765 1.04981 1.07795 1.09049 1.10058 1.12671 1.13833 1.14335 1.16898 1.17143 1.18716 1.23897 1.25698 1.29250 1.37766 1.40338 1.42337 1.66950 1.75946 5.86667 5.87106 5.89018 5.90081 5.90690 5.91783 8.77989 8.85576 22.23323 22.47204 22.48631 22.53464 22.56739 22.57875 22.62902 22.63386 22.65619 22.67576 22.75824 31.38851 31.45519 41.54128 41.55267 217.67847 217.76705 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 Cl Cl O O N N 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 -0.018598 -0.015113 -0.259550 -0.267708 -0.400575 -0.499085 -0.363987 -0.341663 -0.282668 0.555279 -0.686144 -0.281026 -0.266283 0.353803 -0.371864 -0.394871 0.138769 0.214750 0.213477 0.194944 0.196095 0.214309 0.216090 0.213236 0.213897 0.218041 0.256553 0.300805 0.332534 0.306153 0.310398 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 Cl Cl O O N N C C C C C C C C C C C -0.018598 -0.015113 -0.259550 -0.267708 -0.068041 0.117466 0.064241 0.049376 0.147731 0.555279 -0.040969 -0.281026 -0.266283 0.353803 -0.115311 -0.094066 0.138769 0.00000 -2.64346950e-01 6.71465303e-01 4.02554437e-01 2.43808607e+02 1.30580368e+00 1.71423289e+02 9.67645912e+00 -1.75021043e+00 8.99542725e+01 -16.3207 -3.8025 -0.0014 -0.0010 0.0026 4.8944 13.1687 19.1353 27.2324 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4619 15.0418 27.0904 46.2163 80.6607 95.3918 98.8708 104.1105 106.1846 131.6905 154.7965 181.7904 201.8652 204.7195 236.3541 241.6782 264.9314 272.6365 324.3415 341.7640 364.0048 396.5285 436.1487 483.4055 505.5121 531.2478 572.1588 585.6957 671.1880 733.6947 739.8962 746.7671 756.6240 777.3519 798.1855 803.7354 877.1292 897.5514 907.2777 917.3108 923.9936 933.3058 1037.5205 1049.4733 1076.8577 1082.0314 1122.3562 1136.9611 1183.1297 1195.0654 1209.5321 1235.3631 1272.0431 1275.3044 1282.4739 1284.9279 1289.1422 1342.8876 1343.4194 1370.5387 1385.0720 1392.3254 1431.7352 1465.0367 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