Gaussian 09 GINC-KIMIK2029 CBGUSER 000246598 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 309.9617999999998 0 1 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,6,16,7,10,5,18,2,1,3,4/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s7;s7;s8;s9;s10;s11;s2s12s13;s14s15;s3s4s5;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7062.inp" -scrdir="/scratch/" chk=000246598.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 000246598 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 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 10 16 18 18 6 7 18 8 9 10 11 12 19 13 20 14 15 21 16 22 16 23 17 24 17 25 26 1.7225 1.7264 1.7037 1.7026 1.4799 1.4774 1.3433 1.4054 1.4039 1.4034 1.4043 1.396 1.0913 1.3972 1.0903 1.3965 1.3969 1.0909 1.3975 1.09 1.3964 1.0898 1.3977 1.0903 1.3998 1.0898 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 8 5 5 10 6 6 12 6 6 13 1 1 7 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 2 2 12 14 14 15 3 3 4 5 5 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 7 18 18 8 9 9 10 11 11 12 19 19 13 20 20 7 14 14 15 21 21 16 22 22 16 23 23 17 24 24 17 25 25 12 13 13 15 26 26 4 5 5 116.9225 121.7194 121.3577 120.1076 119.6286 120.2633 120.5887 120.8801 118.5308 120.0561 119.8953 120.0463 120.0715 120.026 119.9024 119.2994 118.9316 121.7671 120.1969 119.6031 120.1996 118.7185 120.6585 120.6229 118.7053 120.6382 120.6563 118.9044 120.3618 120.7337 120.3746 119.7596 119.8656 118.8997 118.917 122.1833 120.2246 119.7504 120.0248 113.1414 123.3859 123.4728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 18 18 6 6 18 18 6 6 7 7 5 5 9 9 5 5 8 8 5 5 11 11 5 5 10 10 6 6 19 19 6 6 20 20 1 1 7 7 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 7 7 7 7 18 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 9 8 9 10 11 10 11 3 4 3 4 12 19 12 19 13 20 13 20 1 14 1 14 15 21 15 21 16 22 16 22 16 23 16 23 17 24 17 24 17 25 17 25 2 13 2 13 2 12 2 12 15 26 15 26 14 26 14 26 121.3661 -58.3749 -58.8724 121.3866 -60.5391 119.2421 119.6986 -60.5203 -179.5444 0.4112 0.2065 -179.8379 179.9303 -0.6247 -0.3304 179.1147 -179.7404 0.2641 0.519 -179.4765 -1.0948 179.4135 179.119 -0.3727 -179.3139 0.935 0.4717 -179.2795 -0.0485 179.8856 -179.4927 0.4414 -0.3217 179.7885 179.6738 -0.216 -179.4572 0.4609 0.0363 179.9544 -0.2421 179.9376 179.5075 -0.3127 -179.8391 0.2477 0.2268 -179.6864 -179.9755 -0.0623 -0.0857 179.8275 0.2044 -179.9407 -179.7134 0.1416 -0.1027 -179.9573 179.7174 -0.1372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 9870 NPrTT= 47984 LenC2= 8475 LenP2D= 26496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.80D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00562 0.01086 0.01677 0.01814 0.01882 0.02041 0.02061 0.02082 0.02094 0.02097 0.02104 0.02106 0.02113 0.02117 0.02121 0.02128 0.02128 0.02131 0.02131 0.02133 0.02229 0.03028 0.04147 0.15790 0.15974 0.15999 0.16000 0.16001 0.16004 0.16015 0.16061 0.17220 0.21995 0.22012 0.22341 0.22874 0.23783 0.24486 0.24721 0.24991 0.24997 0.25016 0.26165 0.27601 0.29219 0.31729 0.33083 0.34520 0.34636 0.34729 0.34783 0.34799 0.34814 0.34829 0.34844 0.35003 0.35518 0.36211 0.40800 0.41693 0.41720 0.42684 0.42935 0.45375 0.45536 0.45690 0.46007 0.46116 0.46249 0.46594 0.49354 0.61293 RFO step: Lambda=-2.57636979D-06. 1 2 3 0.00302654 0.00000417 0.00000000 0.00000355 0.00000229 0.00000229 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 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 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 3.44592 3.44539 3.42114 3.41863 2.82697 2.83944 2.57651 2.68566 2.68577 2.67565 2.68600 2.66386 2.06560 2.66586 2.06883 2.66092 2.66511 2.06948 2.66118 2.06630 2.65929 2.06618 2.67017 2.06646 2.67131 2.06872 2.06918 2.03489 2.16481 2.08275 2.13517 2.07861 2.06875 2.13910 2.09656 2.04666 2.11141 2.09536 2.07609 2.11456 2.09038 2.07823 2.09056 2.05573 2.13668 2.11749 2.06667 2.09903 2.07479 2.10618 2.10216 2.07114 2.10776 2.10428 2.07858 2.09334 2.11125 2.09318 2.09209 2.09792 2.07896 2.07876 2.12542 2.09376 2.08664 2.10278 1.94987 2.14993 2.18316 2.42023 -0.68192 -0.76296 2.41807 -1.20679 1.88893 1.97434 -1.21312 3.07269 -0.09353 -0.11158 3.00538 -3.12229 -0.00810 -0.01992 3.09427 3.12888 -0.01714 0.02522 -3.12081 -0.07279 3.09182 3.11343 -0.00514 -3.09138 0.05201 0.00673 -3.13307 0.00135 3.13172 -3.11315 0.01723 -0.01169 3.13168 3.13430 -0.00551 -3.12016 0.01524 -0.00115 3.13425 -0.00206 3.14053 3.13770 -0.00289 -3.13887 0.01286 0.01392 -3.11753 -3.13920 -0.00775 0.00062 3.13207 0.00604 -3.14029 -3.12930 0.00756 -0.00448 -3.14129 3.13610 -0.00071 -0.00016 -0.00014 0.00001 0.00003 0.00005 0.00021 0.00031 0.00005 0.00022 0.00019 -0.00004 0.00002 0.00007 0.00002 0.00003 0.00024 0.00012 0.00007 0.00023 0.00008 0.00025 0.00008 -0.00002 0.00009 0.00024 0.00003 0.00002 0.00003 -0.00008 0.00005 0.00011 0.00001 -0.00012 -0.00011 -0.00001 0.00012 0.00007 -0.00004 -0.00003 0.00005 -0.00001 -0.00005 0.00010 0.00011 -0.00021 0.00004 -0.00003 -0.00001 0.00016 -0.00008 -0.00008 0.00013 -0.00007 -0.00006 0.00014 -0.00009 -0.00005 -0.00006 0.00000 0.00006 0.00013 0.00016 -0.00029 -0.00003 -0.00003 0.00005 0.00044 -0.00008 -0.00036 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00005 -0.00004 -0.00007 0.00010 -0.00004 0.00013 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00120 -0.00108 -0.00096 -0.00121 0.00013 0.00016 0.00042 0.00004 0.00005 0.00015 0.00013 0.00001 0.00010 0.00006 0.00007 0.00033 0.00010 0.00002 0.00032 0.00009 0.00024 0.00009 0.00006 0.00007 0.00006 0.00006 0.00005 -0.00004 -0.00079 0.00079 0.00017 -0.00009 -0.00005 -0.00033 0.00015 0.00016 -0.00003 -0.00006 0.00009 -0.00001 -0.00003 0.00004 0.00036 0.00024 -0.00061 0.00024 0.00005 -0.00028 0.00034 -0.00015 -0.00019 0.00032 -0.00014 -0.00018 0.00054 -0.00031 -0.00023 -0.00019 0.00012 0.00007 0.00030 0.00027 -0.00057 -0.00014 0.00013 0.00001 0.00074 0.00039 -0.00113 -0.00363 -0.00445 -0.00427 -0.00510 -0.00041 -0.00082 0.00028 -0.00013 0.00024 0.00134 -0.00047 0.00064 -0.00054 -0.00021 0.00029 0.00061 0.00040 0.00056 -0.00040 -0.00024 0.00002 0.00010 0.00042 0.00050 -0.00011 -0.00062 -0.00051 -0.00102 -0.00001 0.00023 -0.00033 -0.00010 0.00023 0.00020 0.00008 0.00004 -0.00005 -0.00012 -0.00013 -0.00019 0.00016 -0.00008 0.00068 0.00044 0.00004 -0.00017 -0.00020 -0.00040 -0.00014 0.00006 -0.00011 0.00009 -0.00025 -0.00014 -0.00018 -0.00007 0.00024 0.00012 0.00047 0.00036 -0.00024 -0.00024 0.00002 0.00030 -0.00011 0.00048 0.00022 0.00009 0.00048 0.00032 -0.00032 -0.00005 0.00007 -0.00010 0.00001 0.00023 0.00014 0.00019 0.00022 0.00016 0.00033 0.00016 -0.00014 0.00021 0.00043 0.00001 0.00001 0.00014 0.00106 -0.00113 0.00066 -0.00002 -0.00069 -0.00027 -0.00015 0.00046 0.00029 0.00002 -0.00030 0.00032 0.00001 -0.00033 0.00016 0.00034 -0.00049 -0.00012 -0.00007 0.00019 0.00051 -0.00030 -0.00020 0.00038 -0.00025 -0.00013 0.00021 -0.00016 -0.00005 -0.00010 -0.00013 0.00022 0.00037 0.00047 -0.00084 0.00002 -0.00029 0.00026 0.00130 -0.00096 -0.00029 0.00025 0.00199 0.00235 0.00408 -0.00187 -0.00053 -0.00392 -0.00258 -0.00132 0.00149 0.00086 0.00367 0.00058 0.00089 -0.00113 -0.00082 -0.00018 -0.00044 0.00145 0.00119 0.00136 0.00070 0.00007 -0.00060 -0.00078 0.00016 0.00048 0.00142 0.00023 0.00028 -0.00008 -0.00003 -0.00087 -0.00043 -0.00062 -0.00017 -0.00029 -0.00028 0.00036 0.00037 -0.00013 0.00034 -0.00109 -0.00061 -0.00021 0.00038 -0.00026 0.00033 0.00053 -0.00007 0.00008 -0.00051 0.00001 -0.00055 0.00000 -0.00056 -0.00012 0.00045 -0.00060 -0.00003 -0.00144 -0.00132 -0.00095 -0.00091 0.00002 0.00063 0.00064 0.00013 0.00053 0.00047 -0.00019 -0.00003 0.00017 -0.00003 0.00008 0.00056 0.00025 0.00020 0.00055 0.00025 0.00057 0.00025 -0.00008 0.00028 0.00049 0.00007 0.00006 0.00011 0.00027 -0.00033 0.00082 -0.00011 -0.00074 -0.00059 0.00000 0.00062 0.00026 -0.00004 -0.00021 0.00031 -0.00002 -0.00029 0.00053 0.00058 -0.00109 0.00012 -0.00003 -0.00010 0.00085 -0.00046 -0.00039 0.00071 -0.00040 -0.00031 0.00075 -0.00047 -0.00028 -0.00029 -0.00001 0.00029 0.00067 0.00074 -0.00141 -0.00012 -0.00015 0.00027 0.00205 -0.00056 -0.00142 -0.00336 -0.00246 -0.00193 -0.00102 -0.00227 -0.00134 -0.00365 -0.00272 -0.00109 0.00283 0.00039 0.00431 0.00005 0.00068 -0.00084 -0.00021 0.00022 0.00012 0.00106 0.00095 0.00139 0.00080 0.00049 -0.00010 -0.00089 -0.00046 -0.00003 0.00039 0.00022 0.00051 -0.00041 -0.00012 -0.00064 -0.00023 -0.00054 -0.00013 -0.00035 -0.00040 0.00023 0.00018 0.00003 0.00027 -0.00041 -0.00017 -0.00017 0.00022 -0.00046 -0.00007 0.00038 -0.00001 -0.00003 -0.00042 -0.00024 -0.00069 -0.00018 -0.00063 0.00011 0.00057 -0.00013 0.00033 3.44448 3.44407 3.42019 3.41772 2.82700 2.84008 2.57715 2.68580 2.68630 2.67613 2.68581 2.66383 2.06576 2.66582 2.06891 2.66148 2.66536 2.06969 2.66172 2.06654 2.65986 2.06643 2.67009 2.06674 2.67179 2.06879 2.06924 2.03499 2.16509 2.08242 2.13599 2.07850 2.06801 2.13851 2.09656 2.04728 2.11167 2.09532 2.07588 2.11488 2.09036 2.07794 2.09109 2.05631 2.13558 2.11761 2.06664 2.09893 2.07564 2.10572 2.10177 2.07185 2.10736 2.10397 2.07933 2.09287 2.11097 2.09289 2.09208 2.09821 2.07962 2.07950 2.12401 2.09364 2.08649 2.10304 1.95192 2.14936 2.18175 2.41687 -0.68438 -0.76489 2.41704 -1.20907 1.88759 1.97069 -1.21583 3.07160 -0.09070 -0.11119 3.00970 -3.12225 -0.00742 -0.02076 3.09407 3.12911 -0.01703 0.02627 -3.11986 -0.07141 3.09262 3.11392 -0.00523 -3.09227 0.05155 0.00669 -3.13267 0.00156 3.13223 -3.11356 0.01710 -0.01234 3.13145 3.13376 -0.00564 -3.12051 0.01484 -0.00092 3.13442 -0.00203 3.14080 3.13729 -0.00306 -3.13904 0.01308 0.01345 -3.11760 -3.13882 -0.00776 0.00059 3.13165 0.00580 -3.14098 -3.12948 0.00693 -0.00437 -3.14072 3.13598 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000443 0.000101 0.009197 0.003027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.064044e-06 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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 10 16 18 18 6 7 18 8 9 10 11 12 19 13 20 14 15 21 16 22 16 23 17 24 17 25 26 1.8235 1.8232 1.8104 1.8091 1.496 1.5026 1.3634 1.4212 1.4212 1.4159 1.4214 1.4097 1.0931 1.4107 1.0948 1.4081 1.4103 1.0951 1.4082 1.0934 1.4072 1.0934 1.413 1.0935 1.4136 1.0947 1.095 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 6 6 7 5 5 8 5 5 10 6 6 12 6 6 13 1 1 7 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 2 2 12 14 14 15 3 3 4 5 5 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 7 18 18 8 9 9 10 11 11 12 19 19 13 20 20 7 14 14 15 21 21 16 22 22 16 23 23 17 24 24 17 25 25 12 13 13 15 26 26 4 5 5 116.5903 124.0345 119.333 122.336 119.0956 118.5309 122.5617 120.1242 117.2647 120.9749 120.0555 118.9513 121.1556 119.7701 119.0737 119.7804 117.7845 122.4225 121.3234 118.4112 120.2653 118.8767 120.6752 120.4449 118.6677 120.7657 120.5666 119.0937 119.9396 120.9657 119.9304 119.8679 120.2017 119.1154 119.1044 121.7778 119.9636 119.5557 120.4802 111.7193 123.1818 125.0861 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004 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 7 7 18 18 6 6 18 18 6 6 7 7 5 5 9 9 5 5 8 8 5 5 11 11 5 5 10 10 6 6 19 19 6 6 20 20 1 1 7 7 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 7 7 7 7 18 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 8 9 8 9 10 11 10 11 3 4 3 4 12 19 12 19 13 20 13 20 1 14 1 14 15 21 15 21 16 22 16 22 16 23 16 23 17 24 17 24 17 25 17 25 2 13 2 13 2 12 2 12 15 26 15 26 14 26 14 138.6692 -39.0713 -43.7145 138.545 -69.1443 108.2276 113.1216 -69.5066 176.052 -5.3591 -6.3931 172.1958 -178.8942 -0.464 -1.1416 177.2887 179.2718 -0.9822 1.4448 -178.8092 -4.1707 177.1484 178.3866 -0.2944 -177.1229 2.9802 0.3853 -179.5116 0.0772 179.4342 -178.3701 0.987 -0.67 179.4319 179.5824 -0.3158 -178.772 0.8732 -0.066 179.5791 -0.1181 179.9394 179.7769 -0.1656 -179.844 0.7371 0.7974 -178.6215 -179.8629 -0.4439 0.0356 179.4545 0.346 -179.9254 -179.2954 0.4332 -0.2569 -179.9829 179.6855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.9617999999998 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,6,16,7,10,5,18,2,1,3,4/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s7;s7;s8;s9;s10;s11;s2s12s13;s14s15;s3s4s5;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.178959 0.000000 4.824040 8.471353 0.000000 5.079234 6.547404 2.842778 0.000000 3.007161 5.977676 2.688133 2.688155 0.000000 3.094583 4.497761 4.067831 3.064723 1.479927 0.000000 2.702367 6.775704 3.053936 4.062276 1.477445 2.520529 0.000000 3.191662 3.988555 4.746690 3.169048 2.500424 1.405432 3.609093 0.000000 3.932785 3.989003 5.040719 4.104251 2.493088 1.403916 3.101784 2.436189 0.000000 1.722545 6.896698 4.073703 5.044849 2.502532 3.133989 1.403412 3.894319 3.718897 0.000000 3.999301 7.755249 3.191987 4.757850 2.506901 3.602004 1.404281 4.848365 3.841523 2.413335 0.000000 4.084180 2.695410 6.107514 4.250048 3.781255 2.426764 4.789634 1.395957 2.812144 4.950696 5.982890 0.000000 4.691409 2.694779 6.340019 4.988064 3.777371 2.426681 4.420487 2.812336 1.397163 4.816286 5.198986 2.445756 0.000000 2.691603 7.936976 4.978946 6.352341 3.794976 4.445997 2.446082 5.246058 4.801484 1.396483 2.809739 6.210453 5.841522 0.000000 4.499828 8.690984 4.274874 6.119225 3.786358 4.779495 2.428318 5.984490 4.887563 2.777343 1.396921 7.058191 6.154151 2.425424 0.000000 4.733327 1.726390 6.766844 5.024485 4.251291 2.771373 5.092860 2.403407 2.403381 5.318104 6.103260 1.397469 1.396423 6.450011 7.107413 0.000000 3.987475 8.772843 5.055914 6.803477 4.288426 5.122240 2.811061 6.150411 5.294113 2.406339 2.426597 7.156368 6.435317 1.397669 1.399808 7.259003 0.000000 3.964004 6.781093 1.703728 1.702567 1.343339 2.466822 2.460286 3.115543 3.541670 3.536170 3.130757 4.441039 4.751014 4.759463 4.455784 5.088135 5.125360 0.000000 3.126708 4.855012 4.458912 2.925912 2.712406 2.166796 3.830600 1.091283 3.423242 4.025559 5.128123 2.159887 3.903558 5.392353 6.255841 3.397344 6.366862 2.990765 0.000000 4.380282 4.853121 5.000425 4.540362 2.702919 2.166012 2.943596 3.423476 1.090294 3.725790 3.287710 3.902414 2.158617 4.605997 4.245952 3.395309 4.818241 3.739527 4.322153 0.000000 4.864056 7.962709 2.956742 4.473992 2.720358 3.824852 2.162327 5.122768 3.981117 3.404283 1.090922 6.247871 5.349028 3.900632 2.162086 6.316543 3.415504 3.010561 5.431083 3.328677 0.000000 4.630973 2.845390 6.804521 4.784613 4.663550 3.419420 5.693597 2.165274 3.902034 5.740331 6.947642 1.089954 3.429927 6.991546 8.011520 2.166261 8.031521 5.182320 2.498172 4.992307 7.235502 0.000000 5.556598 2.845302 7.169566 5.910258 4.657257 3.418776 5.138302 3.902061 2.166001 5.534765 5.723991 3.430159 1.089778 6.405203 6.562102 2.165525 6.868775 5.646424 4.993294 2.496083 5.823183 4.324794 0.000000 2.838090 8.263435 5.887086 7.169070 4.664792 5.157968 3.430855 5.766861 5.522127 2.162915 3.900029 6.619518 6.410157 1.090320 3.417804 6.890684 2.167916 5.642180 5.858332 5.430666 4.990915 7.298770 6.961373 0.000000 5.589587 9.526893 4.810941 6.810030 4.661287 5.673073 3.414124 6.938764 5.663325 3.867122 2.156450 7.999139 6.919408 3.411130 1.089782 7.967702 2.160178 5.192123 7.235834 4.888130 2.486604 8.982036 7.224208 4.316957 0.000000 4.848629 9.657468 6.008722 7.879527 5.378447 6.180834 3.901083 7.190944 6.277951 3.396278 3.413037 8.151327 7.358311 2.157228 2.162083 8.205359 1.090029 6.193424 7.405158 5.753064 4.313912 9.012374 7.712418 2.495791 2.487908 0.000000 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72968 -100.72944 -100.71391 -100.70773 -10.00746 -9.97012 -9.96409 -9.94031 -9.93876 -9.92888 -9.92401 -9.92291 -9.92245 -9.91966 -9.91930 -9.91843 -9.91833 -9.91788 -9.21120 -9.21096 -9.19534 -9.18892 -7.03679 -7.03656 -7.02298 -7.02274 -7.02214 -7.02187 -7.02058 -7.01416 -7.00734 -7.00650 -7.00090 -7.00024 -0.88384 -0.84398 -0.83319 -0.79309 -0.78662 -0.77994 -0.74088 -0.69848 -0.69174 -0.67647 -0.64962 -0.58156 -0.57236 -0.55664 -0.55425 -0.51391 -0.48905 -0.47395 -0.45077 -0.44359 -0.44029 -0.42617 -0.41988 -0.40694 -0.39955 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10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74382 1.22404 0.97461 1.00918 1.08907 0.92838 1.79684 1.80300 1.78914 0.22721 0.22702 0.22797 0.85429 0.92966 0.75549 0.80630 0.94488 0.65622 0.74381 1.22405 0.97429 1.01004 1.08668 0.92491 1.78627 1.79955 1.80321 0.22816 0.22758 0.22705 0.71937 0.88278 0.93208 0.59436 0.89342 0.95266 0.74383 1.22402 0.97469 1.00932 1.09629 0.90178 1.78668 1.80001 1.80208 0.22798 0.22672 0.22723 0.72590 0.89808 0.91646 0.55826 0.84213 0.93412 0.74383 1.22402 0.97471 1.00927 1.09680 0.90152 1.79249 1.79423 1.80203 0.22743 0.22724 0.22722 0.80044 0.82426 0.91600 0.67313 0.72584 0.93220 1.17425 0.81386 0.74522 0.30637 0.91124 0.90157 0.82157 -0.12863 -0.22254 0.22679 1.17430 0.81384 0.74933 0.44303 0.87662 0.84473 0.90110 -0.07925 0.09663 -0.13989 1.17429 0.81379 0.74914 0.41203 0.86883 0.86145 0.89748 0.00124 -0.01366 -0.19866 1.17438 0.81395 0.75579 0.52874 0.89766 0.82309 0.89844 0.06260 0.22313 0.16824 1.17437 0.81394 0.75340 0.55006 0.90598 0.81666 0.90230 0.09401 0.17344 0.20309 1.17435 0.81372 0.74338 0.72598 0.86795 0.91348 0.81959 0.12138 0.17955 0.03575 1.17437 0.81397 0.75461 0.53424 0.85833 0.87065 0.89447 0.10884 0.18897 0.16570 1.17434 0.81405 0.75160 0.51355 0.91153 0.82350 0.90003 0.08638 0.11919 0.12064 1.17435 0.81406 0.75235 0.50331 0.90058 0.84022 0.89290 0.02810 0.21322 0.08114 1.17435 0.81403 0.75305 0.50715 0.85532 0.86272 0.91303 0.06993 0.15921 0.12561 1.17437 0.81414 0.75454 0.51224 0.86747 0.85241 0.90617 0.13866 0.07370 0.14224 1.17439 0.81397 0.75528 0.61327 0.80055 0.85460 0.93959 -0.01442 0.15680 0.06130 1.17439 0.81413 0.75657 0.52629 0.87204 0.86326 0.88282 0.17491 0.15092 0.01060 1.17429 0.81384 0.73679 0.84575 0.78223 0.92092 0.91752 0.07399 0.11718 0.30986 0.51658 0.21154 0.51692 0.23404 0.51659 0.21837 0.51403 0.22889 0.51389 0.22988 0.51347 0.22867 0.51779 0.24493 0.51727 0.24392 -2.2286 0.9962 -1.2293 2.7332 -130.3427 -131.8101 -123.4752 -7.7981 4.5693 -2.7783 -1.8000 -3.2674 5.0675 -7.7981 4.5693 -2.7783 -139.4801 74.6362 -46.3073 -38.7587 34.7828 -23.5940 -20.2083 19.4212 -11.0165 -12.0952 -5401.3500 -2512.7793 -887.9705 -359.6596 -149.3236 -256.3849 -74.3449 -179.4865 -91.5095 -1237.6939 -961.1970 -563.0206 -58.0791 -95.2649 -68.7446 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 0 309.9617999999998 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,6,16,7,10,5,18,2,1,3,4/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s7;s7;s8;s9;s10;s11;s2s12s13;s14s15;s3s4s5;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.730785 0.000000 4.686858 8.798894 0.000000 5.353315 6.928218 2.995693 0.000000 3.147906 6.139787 2.799695 2.822625 0.000000 3.415554 4.644420 4.215025 3.251966 1.495971 0.000000 2.809741 6.914639 3.101130 4.195867 1.502568 2.551060 0.000000 3.808389 4.104932 4.886431 3.224581 2.555799 1.421192 3.774615 0.000000 4.059540 4.103550 5.256931 4.455304 2.515081 1.421250 2.989022 2.443205 0.000000 1.823501 7.172306 3.989164 5.232074 2.559789 3.269035 1.415896 4.262696 3.622749 0.000000 4.115333 7.739876 3.397122 4.860568 2.534111 3.557541 1.421369 4.908784 3.643196 2.422586 0.000000 4.712174 2.793891 6.282993 4.385955 3.846716 2.463546 4.929450 1.409655 2.825915 5.296463 5.997382 0.000000 4.924620 2.792917 6.578430 5.361568 3.822057 2.466710 4.356730 2.830381 1.410710 4.798016 5.009678 2.459815 0.000000 2.775198 8.157352 4.911185 6.539868 3.860175 4.557825 2.474955 5.611700 4.637362 1.408099 2.822992 6.550334 5.737024 0.000000 4.626604 8.662732 4.435263 6.241619 3.837741 4.766639 2.468504 6.118855 4.648090 2.803701 1.410316 7.131957 5.912522 2.447447 0.000000 5.189942 1.823223 6.990331 5.308708 4.316622 2.821203 5.142538 2.426436 2.423867 5.502893 6.017182 1.408235 1.407236 6.588366 7.024591 0.000000 4.096838 8.851216 5.097624 6.968169 4.356113 5.175096 2.854571 6.414183 5.070975 2.431907 2.444720 7.371024 6.233319 1.412993 1.413594 7.275656 0.000000 4.004421 7.018240 1.810389 1.809062 1.363432 2.525872 2.474644 3.142146 3.691319 3.542687 3.196498 4.514381 4.916172 4.785941 4.529393 5.223720 5.184286 0.000000 3.857082 4.955680 4.564258 2.789404 2.787016 2.184181 4.091778 1.093066 3.438517 4.530388 5.300885 2.161865 3.923028 5.927819 6.539151 3.413467 6.803683 2.960626 0.000000 4.304606 4.958432 5.238000 4.947767 2.715893 2.182569 2.701138 3.438523 1.094775 3.409590 2.967700 3.920632 2.165549 4.180978 3.818216 3.414045 4.348295 3.921115 4.349592 0.000000 4.976828 7.848955 3.300332 4.518363 2.718054 3.710338 2.168135 5.046515 3.789915 3.413194 1.095123 6.125478 5.133572 3.918087 2.178331 6.138593 3.439308 3.087589 5.439614 3.121248 0.000000 5.351328 2.922702 6.961774 4.840626 4.733741 3.456184 5.877484 2.180701 3.919204 6.170493 7.005112 1.093438 3.447136 7.443260 8.153306 2.176974 8.345128 5.232208 2.496715 5.013849 7.130571 0.000000 5.685660 2.923612 7.425432 6.337575 4.696902 3.459171 5.015556 3.923731 2.182562 5.406638 5.463677 3.448150 1.093376 6.149135 6.195119 2.177314 6.507034 5.833791 5.016300 2.502058 5.574198 4.346164 0.000000 2.881879 8.561258 5.757583 7.368075 4.730267 5.301399 3.457144 6.204130 5.378686 2.171524 3.916375 7.051831 6.338497 1.093525 3.444819 7.097847 2.186864 5.654649 6.477867 5.011631 5.011420 7.870753 6.720782 0.000000 5.721268 9.407416 5.035326 6.904646 4.706762 5.626220 3.455525 7.013639 5.400091 3.898404 2.173737 8.000047 6.623129 3.440773 1.094719 7.811975 2.180269 5.276552 7.460695 4.470285 2.507440 9.043706 6.797517 4.353847 0.000000 4.948018 9.713397 6.050120 8.047528 5.450973 6.235029 3.949519 7.467573 6.039202 3.423885 3.440085 8.375668 7.126776 2.172979 2.183446 8.209724 1.094962 6.258524 7.869418 5.262124 4.349127 9.348540 7.297249 2.515804 2.519698 0.000000 0.3690899 0.1930002 0.1519241 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= 219 219 219 219 219 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9870 NPrTT= 47984 LenC2= 8416 LenP2D= 26220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.42D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 218 219 219 219 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2377.04351252381 -2377.00650504517 0.037007478638 -2377.31588322313 -0.309378177959 -2377.32805920223 -0.012175979106 -2377.40026462150 -0.072205419270 -2377.40370078783 -0.003436166323 -2377.40441518106 -0.000714393235 -2377.40445100507 -0.000035824003 -2377.40445554221 -0.000004537141 -2377.40480361156 -0.000348069357 -2377.40480424798 -0.000000636413 -2377.40480397115 0.000000276828 -2377.40480472150 -0.000000750354 -2377.40480473578 -0.000000014278 -2377.40480473772 -0.000000001944 -2377.40480473794 -0.000000000213 -2377.40480473798 -0.000000000038 -2377.40480473786 0.000000000111 -2377.40480474 18 2.370778140075e+03 -9.100215450571e+03 2.612504042516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956341. IVT= 177290 IEndB= 177290 NGot= 939524096 MDV= 598572136 LenX= 598572136 LenY= 598519711 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.76814950e-01 3.91954437e-01 -4.83629605e-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 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.020087411 0.004389405 0.041894698 0.041699484 0.018101962 0.003704805 -0.051145171 -0.022813474 -0.003056893 0.042092656 -0.036589038 0.003609198 0.002189195 0.011210014 -0.000600411 -0.003410028 -0.005431539 0.000445040 0.001973361 -0.005212861 -0.004211598 0.002711244 -0.003498207 0.003174091 -0.004595512 0.001974674 -0.003673731 -0.015582860 0.002306199 -0.022709121 -0.001709699 -0.001201059 -0.005599031 0.000169704 -0.004486994 0.006745627 0.000361258 0.004098628 -0.006106307 -0.002539766 0.006196955 0.003955677 -0.006417327 -0.001110150 -0.010534691 -0.019755764 -0.008239649 -0.002401999 -0.008148080 0.006830148 -0.001215916 0.003946976 0.029066662 -0.000230483 -0.000331349 -0.000363625 0.001372235 -0.001960768 0.000599950 -0.002460313 0.001149630 -0.001428103 -0.001630386 0.002100309 0.000181733 0.001985720 0.001809885 0.001640504 -0.001687393 0.000007085 0.001319838 0.002300403 -0.002095277 0.000094439 -0.003046294 -0.002606596 0.002363588 -0.000022926 0.051145171 0.013135162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2377.43012267808 -2377.43019731073 -0.000074632651 -2377.43019287229 0.000004438445 -2377.43019878399 -0.000005911704 -2377.43036561841 -0.000166834424 -2377.43036566146 -0.000000043045 -2377.43036532823 0.000000333229 -2377.43036609657 -0.000000768345 -2377.43036614391 -0.000000047334 -2377.43036614419 -0.000000000277 -2377.43036614430 -0.000000000118 -2377.43036614434 -0.000000000040 -2377.43036614 12 2.369473704057e+03 -9.001192018184e+03 2.563712970932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956341. IVT= 177290 IEndB= 177290 NGot= 939524096 MDV= 598572136 LenX= 598572136 LenY= 598519711 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74384 1.22401 0.97485 1.00981 1.08989 0.93202 1.79894 1.80300 1.78544 0.22758 0.22734 0.22871 0.87461 0.92590 0.70230 0.88775 0.96233 0.63910 0.74383 1.22402 0.97460 1.01037 1.08830 0.92816 1.78539 1.79918 1.80295 0.22869 0.22782 0.22750 0.70203 0.87533 0.92359 0.63307 0.90391 0.97327 0.74386 1.22398 0.97504 1.00984 1.09816 0.91204 1.78387 1.80057 1.80243 0.22877 0.22708 0.22748 0.68292 0.90010 0.91752 0.57480 0.88684 0.95477 0.74386 1.22398 0.97506 1.00971 1.09830 0.91248 1.79295 1.79149 1.80249 0.22784 0.22794 0.22754 0.80080 0.78283 0.91760 0.73458 0.72843 0.95892 1.17433 0.81391 0.74926 0.34310 0.90132 0.88915 0.81208 -0.13707 -0.26143 0.22129 1.17435 0.81385 0.75105 0.46441 0.87273 0.85935 0.86676 -0.09860 0.01926 -0.06775 1.17434 0.81384 0.74777 0.45563 0.85475 0.84994 0.89716 0.01599 -0.00805 -0.18457 1.17440 0.81397 0.75474 0.55553 0.89127 0.85396 0.86097 0.06230 0.22310 0.17677 1.17439 0.81396 0.75386 0.56714 0.91257 0.83979 0.85698 0.10080 0.14583 0.20357 1.17450 0.81375 0.74066 0.76742 0.85873 0.90000 0.77072 0.14162 0.14920 0.01433 1.17441 0.81400 0.75514 0.54476 0.84192 0.86810 0.89553 0.12782 0.18508 0.13875 1.17437 0.81408 0.75299 0.52606 0.91743 0.83767 0.86424 0.10967 0.07695 0.14137 1.17437 0.81408 0.75292 0.52053 0.89226 0.86685 0.86062 -0.00766 0.20304 0.13241 1.17438 0.81406 0.75419 0.52231 0.83750 0.86087 0.91740 0.09679 0.15336 0.09543 1.17440 0.81416 0.75520 0.52140 0.84458 0.84757 0.91687 0.13586 0.07618 0.14337 1.17452 0.81397 0.75183 0.65260 0.77077 0.85674 0.90031 -0.00854 0.10576 0.09299 1.17443 0.81415 0.75703 0.53962 0.85293 0.86178 0.88549 0.18686 0.15026 0.00205 1.17456 0.81385 0.72693 0.93743 0.71736 0.87032 0.89603 0.10135 0.08172 0.30373 0.51386 0.22469 0.51443 0.23487 0.51384 0.22380 0.51131 0.23049 0.51134 0.23190 0.51092 0.22940 0.51452 0.24765 0.51430 0.24697 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 Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H -0.037418 -0.052008 0.049924 0.043206 0.494075 0.344585 0.383213 -0.367015 -0.368885 -0.330936 -0.345502 -0.214831 -0.209410 -0.226286 -0.229589 -0.110942 -0.224595 -0.623290 0.261456 0.250696 0.262359 0.258200 0.256757 0.259682 0.237830 0.238724 0.00000 -9.15001141e-01 5.59564149e-01 -6.91338243e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3257 1.4223 -1.7572 3.2434 -131.2181 -131.7988 -125.8365 -10.7241 6.8246 -3.9991 -1.6003 -2.1810 3.7813 -10.7241 6.8246 -3.9991 -127.3768 87.3011 -74.6221 -31.9417 33.3365 -26.5406 -19.0334 21.9385 -22.0118 -11.2150 -5669.8477 -2720.6226 -947.1294 -439.9751 -37.8730 -305.8812 26.5853 -82.3522 16.4339 -1299.5113 -1016.3407 -604.1938 -36.7125 -60.4300 -92.3283 0 -2377.4303661 9.353E-9 1.882E-4 -1.1897684,-1.6215014,2.8112698,-7.9731163,5.0739106,-2.9731999 C01 [X(C14H8Cl4)] -0.9150011 0.5595641 -0.6913382 @ -0.000067475 -0.000005284 -0.000149201 -0.000126950 -0.000051852 0.000011283 -0.000060009 0.000139240 0.000024757 0.000194788 0.000147447 0.000064277 0.000211862 0.000206939 -0.000002282 -0.000135895 -0.000320398 0.000097833 -0.000277328 0.000085192 -0.000291297 0.000101575 0.000131289 0.000030273 0.000096868 0.000169287 -0.000099427 0.000316586 -0.000057158 0.000658456 0.000126265 0.000007812 0.000113913 -0.000326504 -0.000114343 -0.000042894 -0.000311364 -0.000160851 -0.000015153 -0.000154581 -0.000028798 -0.000341144 -0.000036187 -0.000069861 -0.000205562 0.000733162 0.000312201 0.000025364 -0.000064124 0.000184367 0.000178628 -0.000253040 -0.000585454 -0.000117727 -0.000009568 -0.000066488 0.000026890 -0.000016025 0.000042165 -0.000013921 0.000018019 -0.000053878 -0.000043336 0.000056816 -0.000029974 0.000049094 0.000014284 0.000063674 -0.000055285 -0.000007014 0.000054564 0.000081639 0.000002131 -0.000017434 -0.000028708 -0.000026294 0.000017597 0.000043529 309.9617999999998 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,6,16,7,10,5,18,2,1,3,4/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s7;s7;s8;s9;s10;s11;s2s12s13;s14s15;s3s4s5;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000246598 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H8Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 309.9617999999998 0 1 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,6,16,7,10,5,18,2,1,3,4/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s7;s7;s8;s9;s10;s11;s2s12s13;s14s15;s3s4s5;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7574.inp" -scrdir="/scratch/" chk=000246598-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 000246598 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 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000700 0.000197 0.030265 0.011771 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.815378e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1690.5749323560 228 512 228 80 80 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 26 26 26 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 0 309.9617999999998 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,6,16,7,10,5,18,2,1,3,4/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s7;s7;s8;s9;s10;s11;s2s12s13;s14s15;s3s4s5;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.730784 0.000000 4.686858 8.798894 0.000000 5.353315 6.928219 2.995693 0.000000 3.147905 6.139787 2.799695 2.822626 0.000000 3.415554 4.644420 4.215025 3.251965 1.495970 0.000000 2.809742 6.914638 3.101130 4.195867 1.502568 2.551059 0.000000 3.808389 4.104932 4.886431 3.224581 2.555799 1.421192 3.774614 0.000000 4.059539 4.103550 5.256931 4.455304 2.515081 1.421250 2.989022 2.443205 0.000000 1.823502 7.172306 3.989165 5.232075 2.559789 3.269035 1.415896 4.262696 3.622749 0.000000 4.115333 7.739876 3.397122 4.860568 2.534110 3.557540 1.421369 4.908783 3.643195 2.422586 0.000000 4.712174 2.793891 6.282994 4.385955 3.846716 2.463546 4.929450 1.409655 2.825915 5.296463 5.997382 0.000000 4.924620 2.792917 6.578431 5.361569 3.822057 2.466710 4.356730 2.830382 1.410711 4.798016 5.009678 2.459815 0.000000 2.775199 8.157351 4.911185 6.539867 3.860174 4.557824 2.474955 5.611699 4.637361 1.408098 2.822991 6.550334 5.737024 0.000000 4.626605 8.662732 4.435262 6.241618 3.837741 4.766639 2.468505 6.118855 4.648090 2.803701 1.410316 7.131957 5.912522 2.447447 0.000000 5.189942 1.823223 6.990331 5.308708 4.316622 2.821203 5.142538 2.426436 2.423868 5.502893 6.017181 1.408235 1.407237 6.588365 7.024591 0.000000 4.096839 8.851216 5.097624 6.968169 4.356113 5.175097 2.854572 6.414183 5.070975 2.431907 2.444720 7.371025 6.233320 1.412993 1.413594 7.275656 0.000000 4.004421 7.018240 1.810390 1.809062 1.363432 2.525872 2.474643 3.142145 3.691318 3.542687 3.196498 4.514381 4.916172 4.785941 4.529393 5.223719 5.184287 0.000000 3.857083 4.955679 4.564259 2.789404 2.787017 2.184181 4.091778 1.093066 3.438518 4.530389 5.300885 2.161865 3.923028 5.927819 6.539151 3.413467 6.803684 2.960626 0.000000 4.304607 4.958432 5.238000 4.947768 2.715893 2.182570 2.701138 3.438523 1.094775 3.409590 2.967700 3.920633 2.165549 4.180977 3.818216 3.414046 4.348295 3.921114 4.349593 0.000000 4.976829 7.848955 3.300332 4.518363 2.718054 3.710338 2.168136 5.046515 3.789915 3.413195 1.095124 6.125478 5.133572 3.918088 2.178331 6.138593 3.439309 3.087589 5.439615 3.121248 0.000000 5.351328 2.922702 6.961774 4.840626 4.733741 3.456183 5.877483 2.180701 3.919204 6.170492 7.005111 1.093438 3.447136 7.443259 8.153306 2.176974 8.345128 5.232207 2.496715 5.013849 7.130570 0.000000 5.685660 2.923611 7.425432 6.337575 4.696902 3.459171 5.015556 3.923730 2.182562 5.406637 5.463677 3.448150 1.093375 6.149135 6.195119 2.177314 6.507035 5.833790 5.016299 2.502058 5.574197 4.346164 0.000000 2.881879 8.561257 5.757583 7.368075 4.730266 5.301399 3.457144 6.204130 5.378685 2.171523 3.916376 7.051831 6.338496 1.093525 3.444819 7.097846 2.186865 5.654649 6.477867 5.011631 5.011420 7.870752 6.720782 0.000000 5.721269 9.407416 5.035326 6.904647 4.706762 5.626221 3.455525 7.013639 5.400091 3.898404 2.173738 8.000047 6.623129 3.440774 1.094720 7.811976 2.180269 5.276553 7.460695 4.470285 2.507440 9.043706 6.797517 4.353847 0.000000 4.948019 9.713397 6.050120 8.047528 5.450973 6.235030 3.949520 7.467573 6.039202 3.423885 3.440085 8.375669 7.126776 2.172980 2.183446 8.209724 1.094962 6.258525 7.869419 5.262125 4.349128 9.348541 7.297250 2.515805 2.519697 0.000000 C14H8Cl4 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 0 309.9617999999998 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,6,16,7,10,5,18,2,1,3,4/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s7;s7;s8;s9;s10;s11;s2s12s13;s14s15;s3s4s5;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3690898 0.1930002 0.1519241 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= 9870 NPrTT= 47984 LenC2= 8416 LenP2D= 26220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.42D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 219 219 219 219 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2377.11450236895 -2376.61784286692 0.496659502033 -2377.20124644720 -0.583403580280 -2377.38279443323 -0.181547986032 -2377.41792617916 -0.035131745928 -2377.42834158495 -0.010415405788 -2377.42984401300 -0.001502428050 -2377.43021891257 -0.000374899571 -2377.43026845866 -0.000049546087 -2377.43027234508 -0.000003886425 -2377.43036433382 -0.000091988734 -2377.43036363080 0.000000703018 -2377.43036452870 -0.000000897904 -2377.43036499109 -0.000000462385 -2377.43036502059 -0.000000029502 -2377.43036502844 -0.000000007846 -2377.43036502862 -0.000000000185 -2377.43036502868 -0.000000000058 -2377.43036502864 0.000000000036 -2377.43036503 19 2.369473756625e+03 -9.001192211445e+03 2.563713157435e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956709. IVT= 177658 IEndB= 177658 NGot= 939524096 MDV= 598571768 LenX= 598571768 LenY= 598519343 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= 26106 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346787096. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.46D-14 1.23D-09 XBig12= 4.97D+02 1.14D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.46D-14 1.23D-09 XBig12= 7.48D+01 1.60D+00. 78 vectors produced by pass 2 Test12= 1.46D-14 1.23D-09 XBig12= 6.64D-01 1.27D-01. 78 vectors produced by pass 3 Test12= 1.46D-14 1.23D-09 XBig12= 1.02D-03 4.26D-03. 71 vectors produced by pass 4 Test12= 1.46D-14 1.23D-09 XBig12= 3.42D-07 4.48D-05. 17 vectors produced by pass 5 Test12= 1.46D-14 1.23D-09 XBig12= 8.74D-11 9.21D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.23D-09 XBig12= 2.33D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 403 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.945 -4.191 183.384 -21.567 15.185 140.514 439.764 0.972 356.736 -57.711 41.874 288.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1887.400S 2018-01-29T19:41:48.000+01:00 -100.73103 -100.72899 -100.71304 -100.70795 -10.02269 -9.98299 -9.97624 -9.95828 -9.95231 -9.94291 -9.93420 -9.93316 -9.93311 -9.92927 -9.92912 -9.92860 -9.92822 -9.92754 -9.20987 -9.20775 -9.19199 -9.18696 -7.03612 -7.03406 -7.02176 -7.02123 -7.01966 -7.01907 -7.01776 -7.01269 -7.00411 -7.00360 -6.99907 -6.99862 -0.84959 -0.82493 -0.81768 -0.77750 -0.77440 -0.77028 -0.74019 -0.70002 -0.69437 -0.68118 -0.65712 -0.58436 -0.57217 -0.55982 -0.55870 -0.51532 -0.48896 -0.46743 -0.44857 -0.44165 -0.43480 -0.42415 -0.41871 -0.40968 -0.39829 -0.39717 -0.38355 -0.36490 -0.36284 -0.35476 -0.34745 -0.33595 -0.33271 -0.32782 -0.30623 -0.30553 -0.29759 -0.29289 -0.28071 -0.27746 -0.27338 -0.25521 -0.24715 -0.24575 -0.23471 -0.21342 -0.08607 -0.07610 -0.06334 -0.05565 -0.05170 -0.02737 -0.01956 -0.01873 -0.00355 0.07202 0.08362 0.09496 0.10218 0.11456 0.12063 0.13014 0.13595 0.14011 0.14838 0.16124 0.17120 0.18952 0.19279 0.20187 0.20975 0.22749 0.23757 0.25159 0.25425 0.25867 0.27627 0.28513 0.29126 0.29721 0.30959 0.31880 0.32158 0.32602 0.33362 0.33705 0.34032 0.34367 0.35166 0.35413 0.35871 0.37287 0.38395 0.38600 0.39133 0.39327 0.40591 0.40975 0.41468 0.42179 0.42982 0.44151 0.45015 0.45905 0.46505 0.47314 0.49288 0.49715 0.51523 0.52327 0.52998 0.53736 0.57217 0.58917 0.59242 0.59808 0.60662 0.61826 0.62636 0.64513 0.67030 0.67376 0.67774 0.68448 0.69150 0.71134 0.71614 0.73504 0.73978 0.75112 0.75940 0.78296 0.79348 0.81685 0.82396 0.85074 0.88740 0.89447 0.90899 0.92091 0.93796 0.94654 0.96841 0.98279 1.01934 1.03930 1.04588 1.08609 1.09950 1.12611 1.14848 1.15526 1.17381 1.18588 1.22539 1.24960 1.29024 1.37134 1.45854 1.46727 5.85736 5.86906 5.87180 5.87318 5.88352 5.89505 5.89655 5.90206 5.90541 5.90783 5.92553 5.93375 8.71001 8.80160 8.84640 8.86319 22.22737 22.38900 22.45706 22.53015 22.54878 22.55488 22.55772 22.62946 22.64197 22.65817 22.68155 22.69206 22.75604 22.76410 217.59829 217.70283 217.75516 217.77597 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 Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H -0.037467 -0.052010 0.049915 0.043190 0.494211 0.344686 0.383492 -0.367137 -0.368926 -0.331044 -0.345641 -0.214836 -0.209379 -0.226367 -0.229523 -0.110965 -0.224658 -0.623292 0.261479 0.250670 0.262383 0.258194 0.256769 0.259712 0.237798 0.238745 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 Cl Cl Cl Cl C C C C C C C C C C C C C C -0.037467 -0.052010 0.049915 0.043190 0.494211 0.344686 0.383492 -0.105657 -0.118256 -0.331044 -0.083259 0.043358 0.047390 0.033345 0.008275 -0.110965 0.014087 -0.623292 0.00000 8.21619709e-01 -7.47950650e-01 -6.27604086e-01 2.49944613e+02 -4.19093341e+00 1.83384425e+02 -2.15672948e+01 1.51849297e+01 1.40514370e+02 -10.2666 -4.4540 0.0025 0.0027 0.0028 0.7266 25.4669 38.7989 45.6260 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4099 38.7967 45.6101 59.4985 61.3805 97.2506 130.3126 146.0309 191.7657 209.0903 237.7310 253.9407 277.7661 308.2588 338.2489 362.4904 381.4998 409.6596 415.3118 431.1426 456.0599 490.6578 526.4336 612.6319 619.6066 652.5226 659.3388 674.0616 719.3746 732.4453 759.3274 784.0803 804.7112 829.4654 837.5370 871.7190 930.9912 954.4851 960.1298 970.5013 989.8457 999.8047 1022.2947 1041.2568 1074.7641 1114.4228 1123.4421 1171.7866 1174.8092 1191.4964 1251.4363 1288.6875 1299.2129 1359.3417 1363.3851 1395.2949 1420.2889 1458.5310 1477.1760 1568.2674 1575.0427 1593.5884 1599.9637 1602.9328 3138.1642 3147.9464 3149.4647 3160.9827 3164.9998 3175.0465 3178.2166 3181.2629 12.1159 9.3419 4.8408 12.2071 10.4875 10.1710 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