Gaussian 09 GINC-KIMIK2123 CBGUSER 000057258 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 436.3088999999998 0 1 AuxInfo=1/0/N:22,20,13,21,18,16,10,19,12,17,15,14,11,7,5,3,6,1,4,2,9,8/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;;;s8;s8;s1s10;s10;s9;s2s12s14;s3s13s14;s4s11;s5s11;s6s17;s18;s7s19s20;s9;s13;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2552.inp" -scrdir="/scratch/" chk=000057258.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000057258 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 35 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 17 18 19 20 20 22 22 22 12 15 16 17 18 19 21 10 11 14 22 12 13 17 18 15 16 23 15 16 19 20 21 21 24 25 26 27 1.7348 1.7354 1.7258 1.7367 1.7258 1.7394 1.7307 1.3638 1.3836 1.3659 1.4246 1.3949 1.3948 1.3861 1.3864 1.3949 1.3948 1.085 1.395 1.3949 1.3949 1.3948 1.395 1.3949 1.0882 1.0941 1.0943 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 8 8 12 8 8 17 1 1 10 10 10 16 9 9 15 2 2 12 3 3 13 4 4 11 5 5 11 6 6 17 18 18 21 7 7 19 9 9 9 25 25 26 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 11 22 12 13 13 17 18 18 10 15 15 16 23 23 15 16 16 12 14 14 13 14 14 11 19 19 11 20 20 17 21 21 21 24 24 19 20 20 25 26 27 26 27 27 117.5954 116.8956 121.5599 118.4456 119.9945 119.7099 119.0247 121.2654 118.5919 121.402 120.0061 120.0083 123.9145 116.0772 120.3035 119.7029 119.9936 121.229 118.775 119.996 118.8412 121.1573 120.0016 119.1449 121.4908 119.3643 121.7776 118.8569 119.3654 120.23 119.7715 119.9985 120.0011 119.8563 120.1427 122.6597 117.335 120.0053 110.877 111.1974 108.1622 109.651 108.4192 108.4476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 22 22 14 14 14 8 8 13 13 8 8 12 12 8 8 18 18 8 8 17 17 1 1 10 10 10 10 23 23 9 9 16 16 9 9 15 15 4 4 11 11 5 5 11 11 6 6 17 17 18 18 24 24 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 11 11 14 14 22 22 22 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 13 17 18 15 16 25 26 27 1 15 1 15 16 23 16 23 4 19 4 19 5 20 5 20 2 14 2 14 3 14 3 14 2 12 2 12 3 13 3 13 6 21 6 21 21 24 21 24 7 20 7 20 7 19 7 19 179.9983 -0.0053 90.0334 -89.9965 90.0302 -89.9986 63.9464 -58.3268 -177.3015 0.0206 179.9918 -179.9758 -0.0046 -179.9949 -0.0104 0.0016 179.9861 -0.0087 179.9606 -179.9781 -0.0087 0.1146 -179.9684 -179.9158 0.0012 -0.0453 179.9722 179.9843 0.0018 -179.9842 0.0042 0.0301 -179.9815 -0.0079 179.9751 -179.979 0.004 0.0099 -179.9782 179.9811 -0.007 -0.042 179.9727 179.9894 0.0041 179.9304 -0.0414 0.011 -179.9608 -0.0089 -179.9774 179.9765 0.0079 -179.9857 -0.0155 -0.014 179.9562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 69105 LenC2= 11209 LenP2D= 32901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.92D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01139 0.01814 0.01997 0.02140 0.02148 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02164 0.02179 0.02186 0.02196 0.02221 0.02225 0.02251 0.02620 0.10262 0.10784 0.13368 0.15349 0.16000 0.16004 0.16128 0.19704 0.23216 0.23830 0.23993 0.24836 0.24922 0.24977 0.24995 0.24999 0.24999 0.25000 0.25000 0.25000 0.25000 0.25055 0.25114 0.25353 0.27079 0.29344 0.31655 0.31858 0.32028 0.32333 0.32589 0.32969 0.34280 0.34332 0.34428 0.35023 0.35632 0.37315 0.42613 0.42830 0.42964 0.43229 0.46312 0.46474 0.46503 0.46521 0.46937 0.46983 0.47780 0.48907 0.51057 0.51817 0.56912 RFO step: Lambda=-5.39799154D-07. 1 2 3 0.00262945 0.00000482 0.00000000 0.00000187 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.39770 3.40581 3.42224 3.39545 3.40612 3.39278 3.40876 2.67146 2.65150 2.63701 2.80402 2.67586 2.66116 2.67927 2.67166 2.66455 2.65455 2.06497 2.68937 2.67381 2.67410 2.65622 2.67399 2.66151 2.06410 2.08889 2.08876 2.07749 2.08736 2.01549 2.02796 2.14861 2.10660 2.09672 2.10428 2.07602 2.08013 2.12403 2.07902 2.07621 2.10713 2.09984 2.11169 2.12067 2.04819 2.10187 2.06008 2.12119 2.07182 2.07623 2.13510 2.06366 2.11192 2.10759 2.08364 2.08533 2.11422 2.10159 2.10767 2.07392 2.07934 2.10434 2.09950 2.10769 2.06021 2.11528 1.92697 1.92910 1.83354 1.92899 1.92208 1.92112 -3.12613 0.02022 1.61961 -1.64233 1.59702 -1.62455 1.08899 -1.05074 -3.12245 0.00527 -3.13524 -3.14096 0.00172 3.13603 -0.00356 -0.00060 -3.14019 -0.11212 3.02425 -3.13531 0.00107 0.11541 -3.02408 3.13807 -0.00142 -0.00542 -3.13670 3.13506 0.00378 -3.13731 -0.00615 0.00230 3.13345 -0.07671 3.05481 -3.14154 -0.01002 0.07799 -3.05314 -3.14078 0.01128 -0.00303 3.13582 -3.13925 -0.00040 -3.13839 0.00078 0.00110 3.14027 -0.00055 3.13891 -3.13939 0.00007 3.13910 -0.00041 -0.00007 -3.13958 -0.00007 -0.00007 -0.00008 -0.00005 -0.00006 -0.00007 -0.00009 -0.00004 -0.00003 -0.00004 0.00020 0.00006 -0.00003 0.00007 0.00007 0.00014 0.00010 0.00003 0.00007 0.00012 0.00013 0.00007 0.00011 0.00004 0.00003 0.00003 0.00002 0.00001 0.00006 -0.00001 -0.00005 0.00000 0.00006 0.00000 -0.00003 0.00003 0.00006 -0.00001 -0.00004 0.00002 0.00003 -0.00004 -0.00001 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00002 0.00001 -0.00004 0.00004 -0.00003 -0.00001 0.00004 0.00001 -0.00005 0.00003 -0.00001 -0.00001 0.00007 -0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00005 0.00003 0.00001 0.00002 0.00004 0.00006 -0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00036 -0.00011 0.00010 -0.00009 0.00008 -0.00039 -0.00011 0.00013 -0.00019 -0.00020 0.00066 -0.00006 -0.00003 0.00003 -0.00002 0.00011 0.00006 0.00002 0.00005 0.00008 0.00006 0.00005 0.00003 0.00008 -0.00001 -0.00006 -0.00006 0.00002 -0.00032 -0.00027 0.00009 -0.00026 0.00018 0.00006 0.00002 -0.00006 0.00004 0.00008 -0.00012 -0.00015 0.00028 -0.00013 0.00009 0.00007 -0.00014 -0.00003 -0.00006 0.00010 -0.00015 0.00002 0.00014 0.00000 -0.00008 0.00008 0.00009 -0.00015 0.00006 0.00006 0.00002 -0.00008 -0.00005 0.00000 0.00005 0.00006 -0.00010 0.00004 -0.00030 -0.00037 -0.00016 0.00040 0.00019 0.00022 0.00120 0.00105 -0.00062 -0.00035 -0.00002 0.00020 -0.00104 -0.00109 -0.00106 0.00014 -0.00024 0.00028 -0.00010 0.00021 0.00007 0.00006 -0.00009 0.00010 0.00034 -0.00018 0.00006 -0.00021 -0.00041 0.00008 -0.00013 -0.00007 -0.00040 0.00032 -0.00001 -0.00022 0.00010 -0.00008 0.00024 0.00005 0.00038 -0.00017 0.00016 -0.00011 -0.00043 0.00012 -0.00020 -0.00013 0.00030 -0.00038 0.00004 -0.00012 0.00002 0.00009 0.00023 0.00009 0.00034 -0.00034 -0.00009 0.00027 0.00002 0.00013 -0.00011 -0.00031 -0.00026 -0.00029 -0.00019 -0.00026 -0.00027 -0.00032 -0.00004 -0.00005 -0.00011 0.00051 0.00006 -0.00011 0.00008 0.00007 0.00022 0.00015 0.00005 0.00008 0.00018 0.00021 0.00009 0.00016 0.00000 0.00008 0.00003 0.00002 0.00000 0.00034 -0.00009 -0.00020 0.00003 0.00016 0.00002 -0.00017 0.00009 0.00023 -0.00006 -0.00016 0.00006 0.00020 -0.00025 -0.00007 -0.00002 0.00005 -0.00015 0.00010 0.00004 0.00011 0.00002 -0.00014 0.00012 -0.00012 0.00000 0.00014 0.00006 -0.00019 0.00010 -0.00008 -0.00003 0.00025 -0.00010 -0.00015 -0.00002 0.00014 -0.00012 -0.00001 -0.00015 -0.00030 0.00022 0.00008 0.00014 0.00206 0.00330 -0.00130 -0.00185 0.00105 0.00053 -0.00236 -0.00253 -0.00244 0.00028 0.00120 -0.00093 0.00000 -0.00115 -0.00056 0.00014 0.00073 0.00063 -0.00029 0.00120 0.00028 -0.00017 0.00047 -0.00073 -0.00009 -0.00002 0.00082 -0.00097 -0.00013 0.00083 -0.00015 0.00024 -0.00074 0.00044 -0.00038 0.00094 0.00012 -0.00045 0.00053 -0.00096 0.00002 0.00005 -0.00120 0.00100 -0.00025 0.00052 0.00018 -0.00012 -0.00046 -0.00053 -0.00122 0.00072 0.00003 -0.00051 0.00015 -0.00018 0.00048 -0.00066 -0.00037 -0.00019 -0.00029 -0.00019 -0.00066 -0.00044 0.00009 -0.00024 -0.00031 0.00117 0.00000 -0.00013 0.00012 0.00004 0.00033 0.00021 0.00006 0.00014 0.00025 0.00027 0.00014 0.00019 0.00008 0.00006 -0.00003 -0.00004 0.00002 0.00001 -0.00036 -0.00011 -0.00023 0.00033 0.00008 -0.00015 0.00004 0.00026 0.00001 -0.00028 -0.00009 0.00047 -0.00038 0.00001 0.00005 -0.00008 -0.00018 0.00004 0.00013 -0.00004 0.00004 -0.00001 0.00013 -0.00020 0.00007 0.00022 -0.00010 -0.00013 0.00015 -0.00005 -0.00010 0.00020 -0.00009 -0.00010 0.00004 0.00004 -0.00008 -0.00031 -0.00053 -0.00046 0.00062 0.00026 0.00036 0.00326 0.00435 -0.00192 -0.00220 0.00103 0.00074 -0.00340 -0.00361 -0.00351 0.00042 0.00096 -0.00065 -0.00010 -0.00094 -0.00049 0.00020 0.00065 0.00073 0.00005 0.00102 0.00034 -0.00038 0.00005 -0.00065 -0.00022 -0.00009 0.00042 -0.00065 -0.00014 0.00061 -0.00005 0.00016 -0.00050 0.00050 0.00000 0.00077 0.00027 -0.00056 0.00010 -0.00084 -0.00018 -0.00008 -0.00090 0.00062 -0.00020 0.00040 0.00020 -0.00003 -0.00023 -0.00045 -0.00088 0.00037 -0.00006 -0.00024 0.00017 -0.00005 0.00037 3.39703 3.40544 3.42205 3.39516 3.40593 3.39212 3.40832 2.67155 2.65126 2.63670 2.80519 2.67587 2.66103 2.67938 2.67170 2.66488 2.65477 2.06503 2.68950 2.67407 2.67437 2.65636 2.67419 2.66159 2.06416 2.08885 2.08872 2.07752 2.08737 2.01514 2.02786 2.14838 2.10694 2.09680 2.10413 2.07606 2.08040 2.12405 2.07874 2.07612 2.10760 2.09946 2.11171 2.12072 2.04811 2.10169 2.06012 2.12132 2.07178 2.07626 2.13509 2.06379 2.11171 2.10767 2.08386 2.08523 2.11409 2.10175 2.10762 2.07382 2.07953 2.10425 2.09940 2.10772 2.06025 2.11521 1.92666 1.92858 1.83309 1.92960 1.92234 1.92148 -3.12287 0.02457 1.61769 -1.64453 1.59805 -1.62381 1.08559 -1.05436 -3.12595 0.00569 -3.13428 3.14158 0.00161 3.13509 -0.00406 -0.00040 -3.13955 -0.11139 3.02430 -3.13429 0.00140 0.11503 -3.02403 3.13742 -0.00164 -0.00551 -3.13628 3.13441 0.00364 -3.13670 -0.00621 0.00246 3.13295 -0.07621 3.05481 -3.14076 -0.00974 0.07743 -3.05303 3.14156 0.01110 -0.00310 3.13493 -3.13863 -0.00060 -3.13799 0.00098 0.00106 3.14004 -0.00100 3.13803 -3.13901 0.00001 3.13886 -0.00023 -0.00012 -3.13922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000043 0.009872 0.002629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.858811e-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 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 17 18 19 20 20 22 22 22 12 15 16 17 18 19 21 10 11 14 22 12 13 17 18 15 16 23 15 16 19 20 21 21 24 25 26 27 1.798 1.8023 1.811 1.7968 1.8024 1.7954 1.8038 1.4137 1.4031 1.3954 1.4838 1.416 1.4082 1.4178 1.4138 1.41 1.4047 1.0927 1.4232 1.4149 1.4151 1.4056 1.415 1.4084 1.0923 1.1054 1.1053 1.0994 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-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 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 10 14 8 8 12 8 8 17 1 1 10 10 10 16 9 9 15 2 2 12 3 3 13 4 4 11 5 5 11 6 6 17 18 18 21 7 7 19 9 9 9 25 25 26 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 11 22 12 13 13 17 18 18 10 15 15 16 23 23 15 16 16 12 14 14 13 14 14 11 19 19 11 20 20 17 21 21 21 24 24 19 20 20 25 26 27 26 27 27 119.5972 115.4793 116.1938 123.1061 120.6995 120.1332 120.5664 118.9472 119.1827 121.6981 119.1191 118.9583 120.7295 120.312 120.991 121.5053 117.3529 120.4282 118.034 121.5352 118.7064 118.959 122.3319 118.2392 121.0039 120.7562 119.3836 119.4805 121.1359 120.4124 120.7607 118.8267 119.1373 120.5699 120.2927 120.7616 118.0415 121.1968 110.4073 110.5295 105.0543 110.5228 110.1269 110.072 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 10 10 22 22 14 14 14 8 8 13 13 8 8 12 12 8 8 18 18 8 8 17 17 1 1 10 10 10 10 23 23 9 9 16 16 9 9 15 15 4 4 11 11 5 5 11 11 6 6 17 17 18 18 24 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 11 11 14 14 22 22 22 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 13 17 18 15 16 25 26 27 1 15 1 15 16 23 16 23 4 19 4 19 5 20 5 20 2 14 2 14 3 14 3 14 2 12 2 12 3 13 3 13 6 21 6 21 21 24 21 24 7 20 7 20 7 19 7 -179.1139 1.1586 92.7966 -94.0987 91.5026 -93.0796 62.3948 -60.2032 -178.903 0.3019 -179.636 180.0364 0.0984 179.6814 -0.2042 -0.0342 -179.9198 -6.424 173.2768 -179.6398 0.061 6.6126 -173.2669 179.7981 -0.0814 -0.3106 -179.7199 179.6257 0.2165 -179.7544 -0.3525 0.1317 179.5336 -4.395 175.0279 -179.9969 -0.5739 4.4687 -174.9318 180.0465 0.646 -0.1733 179.6695 -179.8658 -0.023 -179.8165 0.0445 0.0629 179.924 -0.0314 179.8461 -179.8737 0.0038 179.8573 -0.0234 -0.0042 -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|-DE/DX = 0.0|-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 0 436.3088999999998 AuxInfo=1/0/N:22,20,13,21,18,16,10,19,12,17,15,14,11,7,5,3,6,1,4,2,9,8/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;;;s8;s8;s1s10;s10;s9;s2s12s14;s3s13s14;s4s11;s5s11;s6s17;s18;s7s19s20;s9;s13;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.198591 0.000000 6.249474 5.412308 0.000000 4.930444 6.728290 5.742035 0.000000 4.981824 6.772263 5.756365 5.409250 0.000000 7.788862 9.517092 6.869234 3.177871 6.254714 0.000000 8.842771 10.602560 7.349800 5.479702 5.350116 3.193051 0.000000 2.961000 5.139752 5.058030 2.934624 2.977652 5.116302 5.884905 0.000000 5.128127 2.939513 2.978831 6.695452 6.726444 8.830029 9.692086 5.519120 0.000000 2.696556 4.024874 3.993896 3.457790 3.500437 5.791194 6.628037 1.363773 4.155777 0.000000 4.343232 6.356644 5.102574 2.698578 2.724052 4.006657 4.501647 1.383561 6.257215 2.349936 0.000000 1.734826 2.732696 4.515302 4.376794 4.423659 7.041470 8.015205 2.407657 3.665598 1.394870 3.648242 0.000000 4.000022 4.524910 2.691911 3.726877 3.756575 5.524590 6.206795 2.370123 3.660777 1.394805 2.669052 2.415862 0.000000 4.025884 2.699692 2.723111 5.497555 5.532076 7.719595 8.587343 4.153353 1.365871 2.789919 4.929639 2.416112 2.416035 0.000000 2.734462 1.735400 4.015088 5.318831 5.361400 7.912666 8.896661 3.673166 2.394679 2.416120 4.764412 1.394940 2.789754 1.395003 0.000000 4.524223 4.002520 1.725803 4.798164 4.825571 6.598993 7.309440 3.648584 2.387384 2.416006 4.063555 2.789719 1.394842 1.394932 2.416077 0.000000 5.171780 7.087301 5.398155 1.736692 4.015079 2.722898 4.032590 2.395125 6.807905 3.195976 1.386148 4.462498 3.278222 5.538843 5.490594 4.580173 0.000000 5.160041 7.075311 5.395196 4.001410 1.725800 4.529204 3.983939 2.386966 6.799303 3.186733 1.386382 4.451368 3.272435 5.530126 5.479849 4.573961 2.416242 0.000000 6.534340 8.373198 5.947823 2.737276 4.515442 1.739359 2.747203 3.665841 7.803254 4.436261 2.400708 5.767339 4.247495 6.600415 6.723502 5.475614 1.394895 2.789855 0.000000 6.524947 8.362889 5.944964 4.526252 2.692050 4.015580 2.675483 3.660433 7.795565 4.429474 2.400799 5.758593 4.242875 6.592925 6.714569 5.470246 2.789921 1.394753 2.416124 0.000000 7.114117 8.942263 6.203089 4.028391 3.993980 2.716772 1.730737 4.155602 8.252427 4.937925 2.772058 6.315500 4.654977 7.068198 7.257729 5.869862 2.416069 2.415891 1.394962 1.394864 0.000000 5.828462 3.491634 3.531316 6.913542 7.872352 9.094444 10.327099 6.293367 1.424576 4.965747 7.005171 4.464802 4.458788 2.378116 3.230039 3.221834 7.320763 7.720511 8.302971 8.657286 8.922843 0.000000 4.889687 5.607308 2.757114 3.582936 3.601561 4.751122 5.220122 2.666552 4.496408 2.193480 2.369521 3.423733 1.084965 3.371152 3.872891 2.110265 2.783201 2.782198 3.466110 3.465159 3.760924 5.225362 0.000000 7.276193 9.044851 6.478079 5.614434 2.827009 4.874161 2.800319 4.538194 8.401591 5.243317 3.387730 6.521152 5.003726 7.255964 7.423255 6.133006 3.878169 2.154266 3.403318 1.088250 2.157414 9.352519 4.228441 0.000000 6.263283 4.349711 3.039446 6.511109 7.902496 8.451428 9.778278 6.271723 2.082667 5.007844 6.800129 4.784327 4.289932 2.711356 3.745230 3.088823 6.940223 7.541007 7.806562 8.345006 8.466350 1.094148 4.880643 9.067050 0.000000 5.388935 3.022745 4.334676 6.726963 8.119829 9.181828 10.657529 6.223960 2.086681 4.952475 7.071694 4.255799 4.718075 2.676582 3.070899 3.685098 7.347897 7.928700 8.436011 8.946251 9.175421 1.094292 5.576566 9.715182 1.788835 0.000000 6.732720 4.079146 4.187098 7.999225 8.741023 10.107543 11.258204 7.327997 2.048622 5.983592 8.036482 5.428435 5.442724 3.282237 4.117413 4.136347 8.379237 8.683717 9.326699 9.600979 9.898046 1.093680 6.177518 10.243756 1.774683 1.775116 0.000000 0.2651708 0.0960164 0.0908924 -100.72738 -100.72318 -18.84149 -18.79257 -10.01754 -10.01005 -10.00895 -10.00730 -10.00669 -10.00318 -9.98930 -9.98851 -9.98663 -9.98212 -9.95886 -9.94944 -9.93640 -9.22508 -9.22227 -9.22194 -9.22100 -9.20854 -9.20802 -9.20347 -7.05129 -7.04820 -7.04787 -7.04706 -7.03693 -7.03577 -7.03458 -7.03407 -7.03374 -7.03371 -7.03316 -7.03286 -7.03286 -7.03181 -7.02949 -7.02047 -7.01991 -7.01931 -7.01906 -7.01530 -7.01432 -1.05627 -1.00104 -0.89918 -0.86927 -0.85810 -0.85090 -0.84089 -0.81945 -0.81199 -0.78740 -0.77721 -0.72861 -0.70581 -0.69664 -0.67977 -0.65079 -0.61250 -0.60159 -0.58046 -0.56562 -0.53317 -0.51946 -0.50955 -0.49460 -0.48279 -0.45162 -0.44346 -0.43973 -0.43765 -0.43370 -0.42477 -0.41798 -0.41382 -0.41313 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0.86230 0.87360 0.89083 0.89533 0.90546 0.92148 0.92674 0.93908 0.95699 0.96218 0.97508 1.00655 1.01428 1.02179 1.04317 1.05839 1.08988 1.09793 1.10783 1.13432 1.14056 1.16128 1.18124 1.19848 1.21319 1.22191 1.28419 1.34965 1.39755 1.71657 1.82284 5.81606 5.81972 5.84377 5.84636 5.84935 5.85206 5.85568 5.86253 5.86825 5.87165 5.87490 5.87872 5.88076 5.88130 5.88824 5.89313 5.89378 5.90164 5.90983 5.95264 5.96240 8.68955 8.77052 8.87501 8.88455 8.91387 8.95002 8.96623 22.19902 22.25852 22.49241 22.51241 22.52028 22.52307 22.55745 22.61732 22.63402 22.64274 22.68088 22.76431 22.79329 41.53960 41.56559 217.58433 217.67603 217.79664 217.80566 217.84595 217.87797 217.89468 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 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6.504104 2.434447 0.000000 1.797984 2.794716 4.622227 4.421389 4.509489 7.233086 8.276139 2.402237 3.745557 1.416006 3.696626 0.000000 4.099017 4.623321 2.774289 3.898182 3.932921 5.959836 6.738849 2.481180 3.744481 1.408225 2.876215 2.454433 0.000000 4.138488 2.772106 2.786206 5.674804 5.734825 8.212991 9.208451 4.255509 1.395446 2.843532 5.136630 2.472365 2.470076 0.000000 2.808043 1.802279 4.097716 5.402598 5.487794 8.223759 9.307826 3.699114 2.453112 2.436477 4.868812 1.410020 2.821186 1.423152 0.000000 4.609012 4.078824 1.810971 4.981587 5.024960 7.137471 7.983617 3.742497 2.452115 2.423204 4.279327 2.811302 1.404729 1.414921 2.424415 0.000000 5.160515 7.273127 5.861485 1.796793 4.099945 2.792494 4.111280 2.444636 7.174639 3.327919 1.417808 4.557120 3.565146 5.836733 5.660881 4.900273 0.000000 5.186853 7.295935 5.859066 4.082714 1.802439 4.621186 4.074277 2.446436 7.152933 3.340768 1.413779 4.578718 3.569078 5.849690 5.682051 4.908375 2.439117 0.000000 6.530312 8.643065 6.622385 2.801830 4.628244 1.795382 2.804834 3.739135 8.325679 4.625763 2.462639 5.919866 4.644789 7.031012 6.985571 5.950482 1.415071 2.825809 0.000000 6.543445 8.654101 6.615359 4.623471 2.778158 4.114569 2.761543 3.733640 8.299607 4.627915 2.455520 5.928820 4.641611 7.034597 6.994991 5.950853 2.827052 1.405611 2.459771 0.000000 7.106925 9.241847 6.956688 4.106663 4.087376 2.797206 1.803837 4.220739 8.818776 5.137821 2.822464 6.482650 5.082743 7.544612 7.550060 6.397315 2.436310 2.426352 1.415016 1.408411 0.000000 6.002801 3.564645 3.627143 7.235525 8.146733 9.806818 11.160233 6.492271 1.483823 5.109327 7.326620 4.594422 4.603671 2.435257 3.319965 3.333714 7.768444 8.145278 8.914274 9.240284 9.578288 0.000000 4.957929 5.715963 2.898771 3.756179 3.755435 5.236793 5.811969 2.749662 4.621119 2.179402 2.572234 3.447546 1.092735 3.454717 3.913895 2.171816 3.090255 3.079799 3.919421 3.906324 4.253314 5.418648 0.000000 7.306432 9.366335 7.191609 5.715721 2.916702 4.971722 2.881405 4.616878 8.941349 5.451772 3.445671 6.710030 5.409972 7.731156 7.731724 6.643575 3.919321 2.174970 3.447649 1.092275 2.174546 9.969647 4.665744 0.000000 6.426754 4.410227 3.126592 6.850846 8.198580 9.227273 10.678624 6.481617 2.137164 5.141934 7.143894 4.898746 4.428750 2.747631 3.811015 3.193275 7.421200 7.991064 8.470618 8.971933 9.179355 1.105391 5.080506 9.728827 0.000000 5.566140 3.055757 4.451337 7.056741 8.389794 9.853380 11.425032 6.432146 2.138645 5.117720 7.390839 4.395312 4.883780 2.733491 3.158011 3.801741 7.786079 8.336644 9.013942 9.490222 9.784177 1.105323 5.785249 10.284767 1.816677 0.000000 6.895999 4.156264 4.243736 8.328687 8.967120 10.846187 12.109750 7.501039 2.063424 6.101452 8.334941 5.540917 5.556574 3.317156 4.197292 4.220018 8.819863 9.080795 9.942112 10.169232 10.554352 1.099362 6.342079 10.847142 1.807431 1.806770 0.000000 0.2600444 0.0869988 0.0833961 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= 262 262 262 263 263 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 69105 LenC2= 10982 LenP2D= 32055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.58D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 259 261 261 261 261 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -3867.46158290845 -3867.50647892833 -0.044896019878 -3867.65190576292 -0.145426834586 -3867.69325143522 -0.041345672307 -3867.72923348427 -0.035982049048 -3867.73119223026 -0.001958745987 -3867.73145998533 -0.000267755070 -3867.73149111330 -0.000031127969 -3867.73149493045 -0.000003817157 -3867.73179146367 -0.000296533216 -3867.73179221526 -0.000000751590 -3867.73179174955 0.000000465714 -3867.73179237006 -0.000000620511 -3867.73179237860 -0.000000008543 -3867.73179237916 -0.000000000559 -3867.73179237920 -0.000000000036 -3867.73179237921 -0.000000000015 -3867.73179237927 -0.000000000060 -3867.73179238 18 3.857516495343e+03 -1.494191201323e+04 4.326637913840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290165. IVT= 267996 IEndB= 267996 NGot= 4160749568 MDV= 3318279212 LenX= 3318279212 LenY= 3318196975 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.76323003e-01 -6.35362190e-01 1.35353348e-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 17 17 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.000932151 0.031720575 0.009184822 0.027063618 0.012485234 0.004356311 -0.000907272 -0.036542526 -0.010720044 0.011921203 -0.000081435 0.024939841 0.017831474 0.017277627 -0.024960311 -0.013334143 -0.013995231 0.022338878 -0.029818783 -0.016632088 -0.004354269 -0.008785270 0.037033658 0.011444720 0.016112815 0.000135914 -0.029812468 0.005558740 -0.027428997 -0.007516038 0.012591380 0.008505264 -0.002050110 -0.003649116 -0.002148377 -0.001544245 0.006725904 -0.016264671 -0.005457689 0.001640001 -0.010690743 0.002115193 -0.016493111 -0.001586336 -0.001309787 -0.007746204 0.029564294 0.008053573 -0.009353963 -0.001852668 -0.004769492 -0.021895437 -0.011801444 0.004600961 -0.002479485 -0.000083402 -0.000550454 -0.002430800 0.002223633 -0.008915852 0.016221577 0.011320180 -0.006736021 0.009173099 -0.011797991 0.016584156 -0.006595115 0.002845082 0.000482691 -0.001718719 -0.000099691 -0.002730686 -0.005703831 -0.006183352 0.004049380 0.001696653 0.004907116 0.007395270 0.003442634 -0.000829626 -0.004118331 0.037033658 0.013660884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3867.76025041884 -3867.76030752211 -0.000057103268 -3867.76030605759 0.000001464516 -3867.76090808111 -0.000602023520 -3867.76090818952 -0.000000108408 -3867.76090773805 0.000000451467 -3867.76090910977 -0.000001371718 -3867.76090912537 -0.000000015598 -3867.76090912795 -0.000000002585 -3867.76090912801 -0.000000000055 -3867.76090912806 -0.000000000049 -3867.76090912796 0.000000000099 -3867.76090913 12 3.855770084020e+03 -1.476995759198e+04 4.241844621440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290165. IVT= 267996 IEndB= 267996 NGot= 4160749568 MDV= 3318279212 LenX= 3318279212 LenY= 3318196975 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.744509 -100.742542 -100.741021 -100.740849 -100.727644 -100.725565 -100.725171 -18.847853 -18.800881 -10.028476 -10.021069 -10.019982 -10.018359 -10.016778 -10.014944 -10.001064 -10.000238 -9.997971 -9.995920 -9.969462 -9.957067 -9.951060 -9.223194 -9.221319 -9.219751 -9.219686 -9.206390 -9.204362 -9.203876 -7.049773 -7.047901 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0.179958 0.192016 0.195392 0.199180 0.205588 0.226542 0.236101 0.243473 0.248235 0.258192 0.269968 0.286770 0.293762 0.298926 0.305627 0.310042 0.318276 0.323284 0.325022 0.326407 0.328738 0.341124 0.345382 0.355753 0.362597 0.364966 0.371448 0.372831 0.377715 0.387957 0.389163 0.402196 0.404486 0.418932 0.436693 0.451896 0.463543 0.476255 0.479413 0.488883 0.491106 0.496486 0.510436 0.519487 0.522094 0.531183 0.541812 0.573141 0.582852 0.600080 0.609596 0.613854 0.625162 0.631210 0.639721 0.651348 0.654287 0.658008 0.670620 0.675657 0.677367 0.691482 0.701815 0.705309 0.716866 0.727777 0.733519 0.747693 0.755396 0.763747 0.797465 0.818837 0.833129 0.843668 0.869771 0.878645 0.883483 0.887156 0.904260 0.906433 0.921468 0.942640 0.957523 0.958384 0.966804 0.997083 1.001451 1.020595 1.039477 1.079388 1.085657 1.089284 1.120971 1.132096 1.133968 1.160917 1.173537 1.203888 1.215390 1.291928 1.328335 1.370724 1.710551 1.782818 5.812715 5.818928 5.843241 5.845720 5.847676 5.849179 5.854853 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6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74385 1.22399 0.97509 1.00935 1.09827 0.91528 1.80430 1.78206 1.80068 0.22667 0.22895 0.22769 0.94938 0.66005 0.89475 0.92722 0.56219 0.92296 0.74385 1.22399 0.97498 1.00967 1.09650 0.91867 1.78627 1.79894 1.80186 0.22847 0.22733 0.22757 0.71545 0.87823 0.91009 0.62917 0.84864 0.94498 0.74384 1.22400 0.97484 1.00990 1.09278 0.92533 1.80378 1.78278 1.80067 0.22692 0.22888 0.22783 0.94006 0.66921 0.89304 0.94855 0.58020 0.93144 0.74386 1.22398 0.97530 1.00900 1.10019 0.91938 1.79910 1.80277 1.78499 0.22723 0.22721 0.22862 0.88134 0.92480 0.69858 0.84846 0.94081 0.60401 0.74385 1.22399 0.97514 1.00931 1.09730 0.92382 1.79832 1.79884 1.78985 0.22733 0.22771 0.22815 0.87052 0.87242 0.76143 0.84964 0.88132 0.69117 0.74386 1.22398 0.97513 1.00941 1.09925 0.91567 1.79807 1.79871 1.79019 0.22736 0.22774 0.22807 0.86786 0.87081 0.76645 0.82603 0.87886 0.68997 0.74385 1.22399 0.97497 1.00977 1.09646 0.92109 1.78362 1.80029 1.80318 0.22876 0.22766 0.22694 0.68075 0.89035 0.93287 0.58396 0.91289 0.92894 1.13226 0.85939 0.94138 0.90847 0.95143 1.17166 1.32872 0.14471 0.37027 0.44642 1.13233 0.85940 0.94324 0.90894 1.07600 1.24106 1.11217 0.26504 0.36234 0.35867 1.17441 0.81396 0.77407 0.26096 0.79092 0.89520 0.85584 -0.17494 -0.11713 0.15664 1.17433 0.81397 0.76356 0.25752 0.79502 0.84805 0.91833 0.04472 0.11212 -0.30518 1.17434 0.81393 0.72676 0.75659 0.92441 0.78577 0.86741 0.14780 -0.01884 0.22409 1.17427 0.81406 0.74884 0.49377 0.93814 0.88982 0.82593 0.12850 0.07449 0.23045 1.17434 0.81397 0.76185 0.27152 0.82095 0.88154 0.85466 -0.08328 -0.18879 0.13995 1.17442 0.81390 0.73682 0.70995 0.81253 0.88849 0.85498 -0.01832 0.01852 0.23971 1.17444 0.81389 0.73879 0.73153 0.94380 0.76910 0.83684 0.07607 -0.01005 0.23277 1.17441 0.81390 0.73601 0.71716 0.88871 0.86808 0.80360 -0.00536 0.20781 0.02084 1.17443 0.81391 0.74068 0.71682 0.89524 0.83310 0.82853 0.08976 0.21157 -0.00438 1.17438 0.81395 0.73303 0.68965 0.87650 0.84910 0.83927 -0.01452 0.18622 -0.05849 1.17434 0.81406 0.75162 0.51653 0.88396 0.80742 0.93761 0.04507 0.16887 0.13516 1.17443 0.81395 0.73969 0.69577 0.78662 0.84401 0.92077 -0.00050 0.19606 -0.05650 1.17439 0.81430 0.74940 0.69154 0.92433 0.90009 0.79665 0.18231 0.15989 0.12133 0.50668 0.20581 0.50431 0.20401 0.51178 0.25657 0.51159 0.25655 0.51265 0.24231 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 Cl Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C C H H H H H 0.047270 0.035333 -0.004065 0.060365 0.029894 0.062587 0.029660 -0.254717 -0.259195 0.570079 0.577577 -0.402268 -0.318283 0.553290 -0.231003 -0.307172 -0.225161 -0.299654 -0.089093 -0.234650 -0.114300 -0.514236 0.287509 0.291683 0.231657 0.231857 0.245036 0.00000 -3.74302171e-01 -6.77778757e-01 1.49682942e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9514 -1.7227 0.3805 2.0044 -168.6546 -176.3245 -172.6150 -7.5825 13.6165 -4.5439 3.8768 -3.7931 -0.0836 -7.5825 13.6165 -4.5439 138.2887 -13.9202 -39.3886 45.3915 -32.7191 9.3221 18.5018 0.0521 -4.5899 -15.6974 -11439.7907 -2585.9881 -1989.9467 -337.6171 342.8316 -141.2000 -2.1646 85.8947 -25.0911 -2304.5821 -2247.7315 -778.6072 -88.7776 44.1002 -26.0207 0 -3867.7609091 4.253E-9 8.835E-5 2.8822794,-2.8201012,-0.0621783,-5.6373718,10.1235463,-3.3782906 C01 [X(C13H5Cl7O2)] -0.3743022 -0.6777788 0.1496829 @ 0.000025292 -0.000070794 -0.000020387 -0.000068300 -0.000016126 -0.000019472 0.000002531 0.000078420 -0.000000684 -0.000043293 0.000007388 -0.000029556 -0.000041954 -0.000009311 0.000050252 0.000018778 0.000038690 -0.000056577 0.000076748 0.000034254 0.000024107 0.000018387 -0.000013554 -0.000149372 -0.000057494 0.000179840 -0.000147412 -0.000014481 -0.000129079 0.000063137 0.000017296 -0.000006245 0.000083992 -0.000123954 0.000239628 0.000102112 -0.000079396 0.000170734 0.000016234 0.000093290 -0.000059039 0.000000494 0.000195101 -0.000007073 0.000003769 -0.000036418 -0.000235139 -0.000054870 0.000152116 0.000010406 0.000099796 0.000123597 0.000112162 -0.000166718 -0.000081895 -0.000106506 0.000148568 0.000011282 -0.000004486 0.000080636 -0.000199552 -0.000049366 -0.000121935 0.000055655 -0.000136577 0.000188540 -0.000013404 -0.000040361 -0.000022845 -0.000017024 0.000014513 -0.000022417 -0.000025245 -0.000018663 -0.000001673 0.000015980 0.000028717 -0.000004597 -0.000003641 -0.000012434 -0.000043120 436.3088999999998 AuxInfo=1/0/N:22,20,13,21,18,16,10,19,12,17,15,14,11,7,5,3,6,1,4,2,9,8/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;;;s8;s8;s1s10;s10;s9;s2s12s14;s3s13s14;s4s11;s5s11;s6s17;s18;s7s19s20;s9;s13;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000057258 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H5Cl7O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 436.3088999999998 0 1 AuxInfo=1/0/N:22,20,13,21,18,16,10,19,12,17,15,14,11,7,5,3,6,1,4,2,9,8/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;;;s8;s8;s1s10;s10;s9;s2s12s14;s3s13s14;s4s11;s5s11;s6s17;s18;s7s19s20;s9;s13;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27587.inp" -scrdir="/scratch/" chk=000057258-Freq.chk nprocshared=8 mem=31GB #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 000057258 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 35 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000236 0.000089 0.087744 0.032220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.215615e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2804.5819705274 286 632 286 109 109 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 27 27 27 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 0 436.3088999999998 AuxInfo=1/0/N:22,20,13,21,18,16,10,19,12,17,15,14,11,7,5,3,6,1,4,2,9,8/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;;;s8;s8;s1s10;s10;s9;s2s12s14;s3s13s14;s4s11;s5s11;s6s17;s18;s7s19s20;s9;s13;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.267639 0.000000 6.419783 5.547847 0.000000 4.918235 6.829902 6.042327 0.000000 5.019856 6.920695 6.053364 5.535052 0.000000 7.807753 9.833184 7.633259 3.249466 6.423616 0.000000 8.898384 11.021856 8.294584 5.599671 5.523623 3.255883 0.000000 2.932231 5.192434 5.254310 2.999241 3.037573 5.231620 6.023351 0.000000 5.257194 3.016525 3.048559 6.949248 6.926148 9.445313 10.430397 5.647789 0.000000 2.778600 4.106259 4.086045 3.540977 3.603391 6.018655 6.915663 1.413673 4.236502 0.000000 4.322718 6.483620 5.437347 2.765750 2.783555 4.117170 4.625920 1.403112 6.504104 2.434447 0.000000 1.797984 2.794716 4.622227 4.421388 4.509490 7.233086 8.276139 2.402236 3.745557 1.416006 3.696627 0.000000 4.099017 4.623321 2.774290 3.898181 3.932921 5.959835 6.738849 2.481179 3.744481 1.408224 2.876215 2.454433 0.000000 4.138487 2.772106 2.786207 5.674804 5.734825 8.212990 9.208450 4.255508 1.395446 2.843532 5.136630 2.472365 2.470076 0.000000 2.808043 1.802279 4.097716 5.402598 5.487795 8.223758 9.307826 3.699114 2.453111 2.436477 4.868813 1.410020 2.821186 1.423151 0.000000 4.609012 4.078824 1.810971 4.981588 5.024961 7.137471 7.983617 3.742497 2.452115 2.423205 4.279328 2.811303 1.404729 1.414921 2.424415 0.000000 5.160515 7.273128 5.861485 1.796793 4.099946 2.792493 4.111280 2.444637 7.174639 3.327920 1.417808 4.557120 3.565145 5.836732 5.660881 4.900273 0.000000 5.186853 7.295936 5.859066 4.082715 1.802439 4.621186 4.074277 2.446436 7.152933 3.340768 1.413780 4.578718 3.569078 5.849690 5.682051 4.908375 2.439118 0.000000 6.530312 8.643066 6.622386 2.801830 4.628245 1.795381 2.804834 3.739136 8.325679 4.625764 2.462639 5.919866 4.644789 7.031012 6.985572 5.950483 1.415071 2.825810 0.000000 6.543445 8.654101 6.615359 4.623471 2.778158 4.114568 2.761543 3.733640 8.299607 4.627915 2.455520 5.928821 4.641611 7.034597 6.994991 5.950853 2.827052 1.405611 2.459772 0.000000 7.106925 9.241847 6.956688 4.106662 4.087376 2.797205 1.803837 4.220739 8.818775 5.137821 2.822464 6.482650 5.082742 7.544611 7.550060 6.397315 2.436310 2.426353 1.415016 1.408411 0.000000 6.002801 3.564645 3.627143 7.235526 8.146734 9.806818 11.160232 6.492270 1.483823 5.109327 7.326620 4.594422 4.603671 2.435257 3.319965 3.333715 7.768444 8.145278 8.914274 9.240284 9.578288 0.000000 4.957929 5.715964 2.898771 3.756179 3.755436 5.236792 5.811969 2.749662 4.621119 2.179402 2.572233 3.447546 1.092735 3.454717 3.913895 2.171816 3.090255 3.079800 3.919421 3.906324 4.253314 5.418648 0.000000 7.306432 9.366335 7.191610 5.715721 2.916702 4.971721 2.881404 4.616878 8.941348 5.451772 3.445671 6.710030 5.409972 7.731156 7.731725 6.643576 3.919321 2.174970 3.447650 1.092275 2.174546 9.969647 4.665745 0.000000 6.426754 4.410228 3.126592 6.850847 8.198581 9.227273 10.678624 6.481617 2.137164 5.141934 7.143895 4.898747 4.428750 2.747632 3.811015 3.193275 7.421201 7.991064 8.470619 8.971933 9.179356 1.105391 5.080506 9.728828 0.000000 5.566140 3.055758 4.451337 7.056741 8.389794 9.853379 11.425032 6.432146 2.138645 5.117720 7.390840 4.395312 4.883780 2.733492 3.158010 3.801741 7.786078 8.336645 9.013942 9.490222 9.784176 1.105323 5.785249 10.284767 1.816677 0.000000 6.895999 4.156265 4.243737 8.328688 8.967121 10.846187 12.109751 7.501039 2.063424 6.101452 8.334941 5.540917 5.556574 3.317157 4.197292 4.220018 8.819863 9.080795 9.942113 10.169232 10.554352 1.099363 6.342080 10.847143 1.807431 1.806770 0.000000 C13H5Cl7O2 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 0 436.3088999999998 AuxInfo=1/0/N:22,20,13,21,18,16,10,19,12,17,15,14,11,7,5,3,6,1,4,2,9,8/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;;;s8;s8;s1s10;s10;s9;s2s12s14;s3s13s14;s4s11;s5s11;s6s17;s18;s7s19s20;s9;s13;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2600444 0.0869988 0.0833961 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 69105 LenC2= 10982 LenP2D= 32055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.58D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 259 260 261 261 261 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -3867.52679005784 -3867.55985964926 -0.033069591411 -3867.67101351916 -0.111153869908 -3867.72593338375 -0.054919864588 -3867.75809693622 -0.032163552465 -3867.76000480029 -0.001907864073 -3867.76031159180 -0.000306791510 -3867.76033412354 -0.000022531737 -3867.76033799613 -0.000003872596 -3867.76090775372 -0.000569757591 -3867.76090844406 -0.000000690341 -3867.76090771086 0.000000733200 -3867.76090873621 -0.000001025344 -3867.76090875551 -0.000000019302 -3867.76090875721 -0.000000001701 -3867.76090875741 -0.000000000197 -3867.76090875746 -0.000000000052 -3867.76090875742 0.000000000038 -3867.76090876 18 3.855770136546e+03 -1.476995774578e+04 4.241844729949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290621. IVT= 268452 IEndB= 268452 NGot= 4160749568 MDV= 3318278756 LenX= 3318278756 LenY= 3318196519 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= 41041 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854030824. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.30D-14 1.19D-09 XBig12= 5.39D+02 1.05D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.30D-14 1.19D-09 XBig12= 1.02D+02 1.67D+00. 81 vectors produced by pass 2 Test12= 2.30D-14 1.19D-09 XBig12= 1.03D+00 1.77D-01. 81 vectors produced by pass 3 Test12= 2.30D-14 1.19D-09 XBig12= 2.43D-03 5.52D-03. 81 vectors produced by pass 4 Test12= 2.30D-14 1.19D-09 XBig12= 1.43D-06 1.03D-04. 33 vectors produced by pass 5 Test12= 2.30D-14 1.19D-09 XBig12= 3.82D-10 1.34D-06. 3 vectors produced by pass 6 Test12= 2.30D-14 1.19D-09 XBig12= 1.01D-13 3.00D-08. 3 vectors produced by pass 7 Test12= 2.30D-14 1.19D-09 XBig12= 4.03D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 444 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.215 -21.567 192.901 -7.897 -0.206 177.164 500.095 -63.876 371.783 -12.824 5.863 340.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2078S 2017-05-23T21:48:54.000+02:00 -100.74451 -100.74255 -100.74102 -100.74085 -100.72764 -100.72557 -100.72517 -18.84785 -18.80088 -10.02847 -10.02107 -10.01998 -10.01836 -10.01678 -10.01494 -10.00106 -10.00024 -9.99797 -9.99592 -9.96946 -9.95707 -9.95106 -9.22320 -9.22132 -9.21975 -9.21969 -9.20639 -9.20436 -9.20388 -7.04978 -7.04790 -7.04611 -7.04607 -7.03511 -7.03410 -7.03319 -7.03281 -7.03225 -7.03163 -7.03156 -7.03091 -7.03085 -7.03052 -7.03045 -7.01839 -7.01739 -7.01636 -7.01577 -7.01568 -7.01482 -1.03638 -0.98187 -0.88366 -0.85528 -0.83913 -0.83195 -0.82048 -0.80511 -0.79658 -0.77862 -0.77052 -0.72592 -0.70593 -0.69788 -0.68268 -0.64895 -0.61172 -0.59834 -0.57750 -0.56519 -0.52839 -0.51111 -0.50011 -0.48767 -0.47801 -0.44796 -0.43560 -0.43507 -0.42991 -0.42609 -0.42041 -0.41708 -0.40796 -0.40711 -0.40293 -0.38866 -0.38610 -0.36768 -0.35723 -0.34990 -0.34193 -0.34007 -0.31913 -0.31759 -0.31731 -0.30694 -0.30449 -0.30177 -0.29695 -0.29299 -0.28762 -0.28600 -0.27761 -0.27656 -0.25764 -0.24976 -0.24494 -0.23932 -0.22535 -0.09992 -0.09676 -0.09355 -0.07563 -0.07105 -0.06633 -0.04587 -0.03086 -0.02726 -0.00218 0.00612 0.03005 0.03866 0.05508 0.06728 0.10557 0.11029 0.11671 0.14311 0.14964 0.15572 0.16543 0.16980 0.17994 0.19201 0.19539 0.19915 0.20559 0.22655 0.23611 0.24348 0.24824 0.25821 0.26997 0.28679 0.29376 0.29892 0.30564 0.31005 0.31827 0.32329 0.32502 0.32640 0.32873 0.34113 0.34538 0.35576 0.36263 0.36497 0.37144 0.37284 0.37771 0.38795 0.38917 0.40220 0.40448 0.41893 0.43669 0.45188 0.46355 0.47626 0.47941 0.48887 0.49111 0.49649 0.51043 0.51948 0.52209 0.53118 0.54180 0.57313 0.58284 0.60009 0.60959 0.61386 0.62515 0.63121 0.63973 0.65135 0.65429 0.65801 0.67062 0.67565 0.67736 0.69148 0.70182 0.70531 0.71686 0.72779 0.73351 0.74770 0.75540 0.76375 0.79748 0.81883 0.83313 0.84367 0.86977 0.87863 0.88348 0.88715 0.90426 0.90644 0.92146 0.94265 0.95754 0.95839 0.96680 0.99709 1.00145 1.02060 1.03949 1.07939 1.08566 1.08929 1.12097 1.13209 1.13395 1.16091 1.17354 1.20388 1.21538 1.29191 1.32833 1.37072 1.71055 1.78280 5.81272 5.81894 5.84325 5.84572 5.84767 5.84918 5.85487 5.86189 5.86692 5.87121 5.87521 5.87892 5.88024 5.88222 5.88836 5.89216 5.89447 5.90012 5.90808 5.95122 5.95874 8.64631 8.73722 8.82712 8.83319 8.86801 8.91499 8.92937 22.18221 22.23030 22.47741 22.49668 22.50952 22.51082 22.54162 22.59318 22.61554 22.61911 22.65914 22.73144 22.75641 41.52917 41.54468 217.53054 217.63255 217.73460 217.74151 217.78704 217.83304 217.84732 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 Cl Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C C H H H H H 0.047290 0.035348 -0.004060 0.060384 0.029875 0.062583 0.029664 -0.254672 -0.259205 0.569940 0.577517 -0.402407 -0.318097 0.553348 -0.231013 -0.307227 -0.225036 -0.299679 -0.089136 -0.234619 -0.114291 -0.514217 0.287494 0.291682 0.231650 0.231851 0.245033 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C C 0.047290 0.035348 -0.004060 0.060384 0.029875 0.062583 0.029664 -0.254672 -0.259205 0.569940 0.577517 -0.402407 -0.030603 0.553348 -0.231013 -0.307227 -0.225036 -0.299679 -0.089136 0.057063 -0.114291 0.194317 0.00000 -3.95968451e-01 6.64131539e-01 -1.55022132e-01 3.03214550e+02 -2.15674866e+01 1.92901305e+02 -7.89728655e+00 -2.05708407e-01 1.77164303e+02 -7.0162 -4.6313 0.0020 0.0021 0.0029 3.4901 10.2308 14.1176 28.0899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7159 13.3875 28.0772 47.6688 61.2750 68.4877 78.0306 82.3640 124.9615 130.1102 145.7964 147.2194 182.6212 186.2522 195.3395 201.1347 203.9568 212.7007 263.2386 270.1129 276.3302 291.1706 313.9277 315.4196 331.2953 353.8078 367.2007 414.9356 434.3846 472.8288 518.4960 520.0294 528.4582 559.1591 594.8222 599.7214 638.5526 647.6078 693.5379 740.8109 748.1309 759.8017 775.0143 792.9640 845.4046 854.4515 867.7421 933.2941 974.2178 1065.2093 1081.0531 1107.8446 1151.4114 1156.8444 1184.3444 1221.8462 1268.3695 1324.0583 1329.9595 1344.5496 1365.5061 1399.8329 1409.1637 1447.1165 1463.8362 1465.2270 1542.4863 1550.0796 1558.3101 1585.4732 2978.6439 3076.7686 3135.9310 3175.4482 3187.5345 13.5991 19.5101 15.8602 3.4211 7.0700 25.7415 10.2703 18.7574 23.5394 9.7462 8.1126 1.1172 23.2705 12.6051 23.8239 14.7512 10.4956 9.9974 7.7309 11.1696 9.7725 10.3304 22.9049 21.5500 15.3845 31.6900 13.6255 10.0929 10.5329 10.7411 4.5730 4.8757 7.8762 8.9633 10.0705 9.5957 9.4687 8.3042 9.0963 8.5321 8.0442 7.6702 10.8861 10.9265 1.5101 1.4036 10.0118 10.4134 10.2908 8.5550 5.0582 1.2327 1.3491 1.8893 1.7457 4.7712 9.0762 9.4442 9.2819 11.6762 8.8519 3.9998 2.3623 1.5353 1.0538 1.0529 10.7318 9.7327 9.2344 9.0804 1.0305 1.1057 1.1019 1.0920 1.0934 0.0008 0.0021 0.0074 0.0046 0.0156 0.0711 0.0368 0.0750 0.2166 0.0972 0.1016 0.0143 0.4573 0.2576 0.5356 0.3516 0.2572 0.2665 0.3156 0.4801 0.4397 0.5160 1.3300 1.2632 0.9949 2.3373 1.0825 1.0238 1.1710 1.4148 0.7243 0.7769 1.2960 1.6512 2.0993 2.0334 2.2748 2.0520 2.5778 2.7588 2.6527 2.6089 3.8525 4.0480 0.6359 0.6038 4.4416 5.3442 5.7546 5.7193 3.4829 0.8914 1.0538 1.4897 1.4427 4.1968 8.6029 9.7551 9.6731 12.4367 9.7247 4.6179 2.7638 1.8943 1.3304 1.3318 15.0441 13.7782 13.2120 13.4485 5.3871 6.1673 6.3845 6.4877 6.5452 0.2745 0.2923 0.1068 4.5799 0.9886 0.0459 0.8037 0.2343 0.2260 0.8958 0.0963 0.1635 0.2310 0.6997 0.3374 0.9200 1.7295 1.2381 1.8732 1.5720 1.4273 0.4582 0.1629 0.3177 0.1148 0.1653 1.6570 2.9170 3.9553 6.2830 1.1464 7.4934 13.6488 7.4003 18.5438 12.2142 18.1143 1.4064 19.8042 9.1010 13.2295 43.5806 58.0245 47.9296 21.6256 19.0369 19.0330 142.4419 50.9870 35.5685 61.5709 0.0421 4.3589 54.1383 66.8977 79.2002 16.9865 32.4349 167.0816 21.9773 91.1393 403.1608 124.2277 113.2890 11.1896 8.8208 15.5385 7.2423 8.1844 81.7062 54.6933 25.3634 20.2830 0.4652 3.4181 17 17 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.02 0.00 0.01 0.03 -0.06 0.24 0.00 0.02 -0.07 -0.19 0.01 -0.15 0.20 0.08 -0.15 -0.19 -0.05 0.05 0.03 -0.03 0.15 -0.01 0.06 -0.23 0.01 -0.04 0.19 0.00 0.03 -0.12 0.00 0.04 -0.14 0.01 0.01 -0.01 0.00 0.04 -0.14 0.01 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