Gaussian 09 GINC-KIMIK2027 CBGUSER 000231657 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.97969999999992 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,1,4,3/rA:23ClClOOCCCCCCCHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s1s5;s6;s2s8;s9;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24381.inp" -scrdir="/scratch/" chk=000231657.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 000231657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 8 10 5 6 6 7 7 8 12 9 13 14 15 10 16 11 17 18 19 20 21 22 23 1.7951 1.7896 1.4459 1.4466 1.4406 1.445 1.5422 1.5382 1.1124 1.5277 1.105 1.1024 1.1011 1.5204 1.1222 1.5227 1.1096 1.1085 1.1114 1.1096 1.096 1.099 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 3 7 7 8 3 3 3 4 4 9 4 4 4 5 5 14 1 1 1 5 5 10 6 6 6 11 11 17 2 2 2 8 8 19 9 9 9 21 21 22 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 7 8 12 8 12 12 4 9 13 9 13 13 5 14 15 14 15 15 5 10 16 10 16 16 11 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 110.2713 108.8503 104.8842 105.1831 105.7104 114.1292 113.7718 112.1046 105.6435 110.1527 107.3238 110.7427 106.4839 115.9217 104.4982 108.5026 104.4973 112.7371 115.8176 110.0606 106.7072 109.7005 105.6805 114.9137 109.1805 110.2056 111.2503 108.8462 109.7832 110.8076 110.1022 105.9039 111.652 107.2514 106.9344 112.3363 111.114 107.266 112.0826 111.1896 111.1132 107.6395 107.3399 107.2441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 7 7 7 6 6 6 3 3 3 8 8 8 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 5 5 5 16 16 16 6 6 6 17 17 17 18 18 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 8 12 4 9 13 3 9 13 5 14 15 4 14 15 4 14 15 4 14 15 1 10 16 1 10 16 1 10 16 11 17 18 11 17 18 11 17 18 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 -0.4775 -121.1691 120.0557 14.7898 -104.8502 128.1186 -24.2145 95.0357 -138.1271 23.6293 -96.8688 145.7354 -13.8917 103.7389 -128.2437 100.6904 -141.679 -13.6616 -128.9298 -11.2992 116.7182 -65.9314 172.2328 47.8456 179.6627 57.8268 -66.5603 48.4651 -73.3707 162.2422 -84.7256 152.8982 37.4001 158.7786 36.4024 -79.0957 37.3505 -85.0256 159.4762 -98.6677 21.8676 142.0421 21.5307 142.066 -97.7595 145.3763 -94.0885 26.086 -62.8804 57.6507 177.0247 58.3554 178.8865 -61.7395 175.1789 -64.29 55.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 138 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 23 23 23 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= 4851 NPrTT= 23270 LenC2= 4467 LenP2D= 14689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.97D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00368 0.00425 0.00472 0.00488 0.00589 0.03403 0.03671 0.04227 0.04396 0.04810 0.04954 0.05086 0.05242 0.05402 0.05603 0.05633 0.05664 0.06304 0.06883 0.07601 0.08279 0.09404 0.10254 0.10745 0.11200 0.12089 0.15050 0.15953 0.16019 0.16041 0.16069 0.16177 0.16878 0.17653 0.18374 0.19453 0.20647 0.22256 0.24031 0.26240 0.26665 0.26961 0.29603 0.30128 0.30226 0.31347 0.32301 0.32436 0.32629 0.32700 0.32821 0.32956 0.33394 0.33681 0.33762 0.33839 0.34075 0.34112 0.35296 0.35664 0.37750 0.40594 RFO step: Lambda=-7.67237485D-08. 1 2 0.00095687 0.00000055 0.00003147 0.00003147 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 3.58174 3.56623 2.79180 2.81533 2.79573 2.79363 2.92315 2.91718 2.08066 2.88922 2.09246 2.09157 2.07731 2.87891 2.08761 2.91726 2.09174 2.09064 2.07583 2.08200 2.09071 2.08509 2.08676 1.88444 1.84832 1.78237 1.93454 1.86947 1.98790 1.96681 1.91553 1.85505 1.91053 1.91078 1.96936 1.85576 1.95858 1.79359 1.94393 1.87153 1.91669 2.02127 1.91362 1.89255 1.90491 1.81649 2.02647 1.92191 1.88989 1.95578 1.87880 1.89464 1.92827 1.92801 1.87578 1.96907 1.84349 1.83754 1.94617 1.93891 1.92357 1.94156 1.92973 1.93229 1.88423 1.88125 1.89298 0.46107 -1.66260 2.53132 -0.09113 -2.22300 1.90651 -0.34141 1.75267 -2.37628 0.62051 -1.43055 2.75897 -0.66041 1.40985 -2.69457 1.42614 -2.78679 -0.60802 -2.66026 -0.59000 1.58877 -1.13758 2.99447 0.83945 -3.13571 0.99633 -1.15869 0.92390 -1.22724 2.90092 -1.08817 3.07139 1.04592 3.13314 1.00952 -1.01595 1.03701 -1.08662 -3.11208 -1.31960 0.75170 2.90487 0.82508 2.89638 -1.23364 2.99667 -1.21521 0.93796 -1.06127 1.03217 3.13052 1.03374 3.12718 -1.05765 3.10695 -1.08280 1.01556 -0.00002 -0.00005 0.00015 -0.00002 0.00005 0.00004 -0.00001 -0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00044 0.00041 -0.00031 0.00011 0.00004 0.00012 -0.00011 -0.00001 0.00007 -0.00001 -0.00001 0.00001 0.00013 0.00000 0.00002 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00002 0.00012 0.00013 0.00011 -0.00038 0.00004 0.00004 0.00004 0.00013 -0.00001 0.00027 -0.00004 -0.00007 -0.00004 -0.00011 0.00039 -0.00006 -0.00022 -0.00003 -0.00002 -0.00005 0.00010 0.00008 0.00014 -0.00018 -0.00009 -0.00001 -0.00006 -0.00005 0.00013 -0.00001 -0.00002 0.00002 0.00012 0.00013 0.00021 -0.00015 -0.00016 -0.00012 0.00008 -0.00003 0.00000 0.00000 -0.00001 -0.00005 -0.00173 -0.00165 -0.00161 0.00101 0.00095 0.00095 0.00018 0.00046 0.00025 -0.00120 -0.00136 -0.00113 0.00184 0.00197 0.00186 0.00147 0.00160 0.00149 0.00171 0.00184 0.00174 -0.00011 -0.00016 0.00006 -0.00002 -0.00008 0.00015 -0.00021 -0.00027 -0.00004 -0.00030 -0.00021 -0.00027 -0.00043 -0.00034 -0.00040 -0.00024 -0.00015 -0.00022 0.00019 0.00033 -0.00004 0.00026 0.00040 0.00002 0.00000 0.00014 -0.00024 -0.00019 -0.00015 -0.00023 -0.00031 -0.00027 -0.00035 -0.00030 -0.00027 -0.00035 0.00003 0.00000 0.00020 -0.00011 0.00010 0.00004 -0.00001 -0.00014 -0.00003 -0.00006 0.00004 -0.00004 0.00003 0.00009 -0.00003 0.00007 -0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00010 -0.00001 -0.00001 0.00004 -0.00014 0.00019 -0.00008 -0.00002 0.00010 -0.00004 -0.00009 0.00000 -0.00001 0.00004 0.00002 -0.00008 0.00002 0.00002 -0.00002 0.00003 0.00004 -0.00010 -0.00006 0.00003 0.00017 -0.00009 -0.00006 0.00001 -0.00003 0.00004 -0.00003 0.00008 -0.00007 0.00007 -0.00005 -0.00004 0.00002 0.00007 -0.00005 0.00000 -0.00001 0.00005 0.00000 0.00003 0.00027 0.00004 0.00012 -0.00039 -0.00042 -0.00039 0.00036 0.00038 0.00042 -0.00020 -0.00020 -0.00020 -0.00006 -0.00013 -0.00010 0.00008 0.00000 0.00004 0.00014 0.00007 0.00011 -0.00003 0.00005 0.00001 -0.00016 -0.00008 -0.00013 -0.00019 -0.00011 -0.00015 0.00005 0.00003 -0.00005 -0.00005 -0.00007 -0.00015 -0.00007 -0.00009 -0.00017 -0.00014 -0.00013 -0.00005 -0.00015 -0.00014 -0.00006 0.00003 0.00004 0.00012 -0.00020 -0.00017 -0.00015 -0.00019 -0.00017 -0.00014 -0.00009 -0.00007 -0.00004 -0.00021 -0.00044 0.00063 -0.00039 0.00021 0.00005 0.00010 -0.00025 -0.00003 0.00001 0.00003 -0.00004 0.00004 0.00023 -0.00003 0.00009 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00027 0.00023 0.00019 -0.00038 -0.00012 0.00020 -0.00006 0.00013 0.00019 0.00019 -0.00014 -0.00012 -0.00005 -0.00006 0.00049 -0.00016 -0.00023 -0.00001 -0.00008 -0.00001 0.00014 -0.00002 0.00007 -0.00015 0.00008 -0.00010 -0.00012 -0.00004 0.00010 0.00003 -0.00005 0.00010 0.00005 0.00019 0.00016 -0.00019 -0.00013 -0.00005 0.00002 -0.00003 -0.00001 0.00005 -0.00001 -0.00002 -0.00145 -0.00160 -0.00147 0.00059 0.00052 0.00056 0.00055 0.00083 0.00064 -0.00137 -0.00156 -0.00131 0.00177 0.00184 0.00176 0.00154 0.00161 0.00153 0.00184 0.00191 0.00183 -0.00010 -0.00008 0.00010 -0.00021 -0.00019 -0.00001 -0.00040 -0.00038 -0.00020 -0.00022 -0.00015 -0.00030 -0.00051 -0.00044 -0.00058 -0.00031 -0.00024 -0.00039 0.00005 0.00020 -0.00009 0.00011 0.00026 -0.00004 0.00003 0.00018 -0.00012 -0.00039 -0.00033 -0.00038 -0.00050 -0.00044 -0.00049 -0.00040 -0.00034 -0.00039 3.58153 3.56579 2.79243 2.81494 2.79594 2.79369 2.92325 2.91693 2.08063 2.88923 2.09249 2.09153 2.07735 2.87914 2.08758 2.91734 2.09171 2.09062 2.07583 2.08199 2.09069 2.08510 2.08678 1.88471 1.84855 1.78256 1.93416 1.86934 1.98810 1.96675 1.91566 1.85524 1.91072 1.91063 1.96924 1.85571 1.95852 1.79408 1.94377 1.87131 1.91668 2.02119 1.91361 1.89269 1.90489 1.81656 2.02632 1.92199 1.88979 1.95566 1.87876 1.89474 1.92830 1.92795 1.87588 1.96912 1.84369 1.83770 1.94598 1.93878 1.92352 1.94159 1.92970 1.93229 1.88427 1.88123 1.89296 0.45962 -1.66420 2.52984 -0.09054 -2.22248 1.90707 -0.34086 1.75350 -2.37564 0.61914 -1.43210 2.75767 -0.65863 1.41170 -2.69280 1.42767 -2.78518 -0.60649 -2.65842 -0.58809 1.59059 -1.13768 2.99439 0.83955 -3.13593 0.99615 -1.15870 0.92350 -1.22762 2.90072 -1.08839 3.07124 1.04562 3.13263 1.00908 -1.01654 1.03670 -1.08686 -3.11247 -1.31955 0.75191 2.90478 0.82519 2.89664 -1.23367 2.99670 -1.21503 0.93784 -1.06165 1.03184 3.13015 1.03324 3.12673 -1.05815 3.10655 -1.08313 1.01517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000018 0.003943 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.770947e-09 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 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 8 10 5 6 6 7 7 8 12 9 13 14 15 10 16 11 17 18 19 20 21 22 23 1.8954 1.8872 1.4774 1.4898 1.4794 1.4783 1.5469 1.5437 1.101 1.5289 1.1073 1.1068 1.0993 1.5235 1.1047 1.5437 1.1069 1.1063 1.0985 1.1017 1.1064 1.1034 1.1043 -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 = -0.0001|-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 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 5 6 3 3 3 7 7 8 3 3 3 4 4 9 4 4 4 5 5 14 1 1 1 5 5 10 6 6 6 11 11 17 2 2 2 8 8 19 9 9 9 21 21 22 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 7 8 12 8 12 12 4 9 13 9 13 13 5 14 15 14 15 15 5 10 16 10 16 16 11 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 107.9704 105.9007 102.1223 110.8409 107.1127 113.8983 112.69 109.7515 106.2866 109.4655 109.4794 112.8361 106.3272 112.2184 102.7651 111.3791 107.231 109.8183 115.8102 109.6425 108.4353 109.1434 104.0772 116.108 110.1173 108.2827 112.0582 107.6475 108.5547 110.4817 110.4667 107.4742 112.8194 105.6244 105.2831 111.5071 111.0915 110.2122 111.2435 110.5655 110.7123 107.9582 107.7875 108.4599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 7 7 7 6 6 6 3 3 3 8 8 8 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 5 5 5 16 16 16 6 6 6 17 17 17 18 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 7 8 12 4 9 13 3 9 13 5 14 15 4 14 15 4 14 15 4 14 15 1 10 16 1 10 16 1 10 16 11 17 18 11 17 18 11 17 18 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 26.4171 -95.2597 145.0339 -5.2214 -127.3687 109.2349 -19.5614 100.4208 -136.1508 35.5525 -81.9643 158.0776 -37.8385 80.7786 -154.3873 81.7117 -159.6713 -34.8371 -152.4216 -33.8046 91.0296 -65.1783 171.5706 48.0967 -179.6631 57.0857 -66.3882 52.9355 -70.3157 166.2104 -62.3476 175.9777 59.927 179.5158 57.841 -58.2097 59.4163 -62.2585 -178.3092 -75.6074 43.0695 166.4368 47.2737 165.9506 -70.6821 171.6967 -69.6264 53.7409 -60.8062 59.1389 179.3658 59.2289 179.174 -60.5991 178.0151 -62.0397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.97969999999992 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,1,4,3/rA:23ClClOOCCCCCCCHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s1s5;s6;s2s8;s9;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.772390 0.000000 2.977516 4.334366 0.000000 4.750509 4.499861 2.300342 0.000000 2.678839 2.897745 1.445869 2.362684 0.000000 4.353912 5.120930 1.446553 1.440567 2.373254 0.000000 4.121218 3.101098 2.369477 1.445028 1.542192 2.347017 0.000000 1.795139 2.742604 2.370977 3.327365 1.538190 3.413547 2.585317 0.000000 5.374336 5.940544 2.439101 2.442970 3.318653 1.527727 3.201498 4.641435 0.000000 2.715531 1.789579 3.768454 4.179321 2.578335 4.653457 3.115514 1.520361 5.829156 0.000000 5.912855 7.185164 3.185857 3.755039 4.402088 2.517669 4.596788 5.551953 1.522654 6.905080 0.000000 2.789867 2.785601 2.049114 3.211982 1.112357 3.081891 2.235776 2.211578 3.608328 2.982561 4.628377 0.000000 4.658975 5.872484 2.065321 2.049310 3.146655 1.105022 3.175482 3.811132 2.242982 5.113499 2.706749 3.978853 0.000000 4.839780 3.274149 3.022449 2.077122 2.215358 2.898512 1.102392 3.462468 3.242141 3.821392 4.727617 2.424944 3.879241 0.000000 4.441160 2.864608 3.221278 2.024115 2.251605 3.190006 1.101063 2.697082 4.197405 2.766728 5.578647 3.004558 3.800460 1.805633 0.000000 2.360246 3.654385 2.511799 3.188117 2.181644 3.268860 2.890588 1.122191 4.699006 2.179306 5.508171 3.110279 3.345536 3.936843 2.862968 0.000000 6.291550 6.376045 3.342396 2.526439 3.999307 2.158758 3.448919 5.337672 1.109569 6.380562 2.179435 4.344573 2.742725 3.323355 4.324357 5.338961 0.000000 5.204087 5.485391 2.539233 2.862575 3.105529 2.170019 3.120599 4.575562 1.108468 5.654341 2.169647 3.054916 3.116106 2.889262 4.203479 4.893489 1.770284 0.000000 2.679569 2.370137 4.536008 5.229295 3.460790 5.569878 4.198905 2.197975 6.749933 1.111414 7.717432 3.703628 5.960710 4.875556 3.874321 2.784022 7.380677 6.545145 0.000000 3.614329 2.364467 4.269923 4.155150 3.162672 4.879068 3.245662 2.181335 6.156087 1.109636 7.298177 3.787345 5.220695 4.024763 2.550021 2.355371 6.563977 6.121186 1.788469 0.000000 6.429835 7.830170 3.710727 3.988835 4.997080 2.816501 5.076608 5.995431 2.185088 7.372716 1.096046 5.408799 2.585699 5.337238 5.945485 5.748750 2.534865 3.095874 8.192713 7.643994 0.000000 5.290477 7.072628 2.932008 4.158755 4.253824 2.763108 4.811355 5.249777 2.176252 6.681994 1.099024 4.395001 2.900503 5.050875 5.803712 5.248649 3.099349 2.549935 7.373425 7.192651 1.771781 0.000000 6.766089 7.865645 4.104931 4.584380 5.207381 3.477177 5.341486 6.462142 2.173457 7.766461 1.096597 5.266029 3.768842 5.276985 6.363092 6.515041 2.542047 2.488932 8.584689 8.201215 1.766432 1.767743 0.000000 1.2787187 0.4835344 0.3894569 -9.97692 -9.97565 -9.97241 -9.95944 -9.89555 -9.88210 -9.18849 -9.17309 -7.01403 -7.00031 -7.00004 -6.99873 -6.98487 -6.98465 -1.01248 -0.91874 -0.83405 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22.57619 22.58977 22.62240 22.66545 41.54125 41.56211 217.57608 217.65064 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70778 -100.69233 -18.77119 -18.77103 -9.99692 -9.97692 -9.97565 -9.97241 -9.95944 -9.89555 -9.88210 -9.18849 -9.17309 -7.01403 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5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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AuxInfo=1/0/N:11,9,10,7,8,5,6,2,1,4,3/rA:23ClClOOCCCCCCCHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s1s5;s6;s2s8;s9;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.600008 0.000000 3.190142 4.635746 0.000000 4.720790 4.951661 2.375816 0.000000 2.797498 3.207424 1.477355 2.364061 0.000000 4.359270 5.522439 1.489811 1.479436 2.400048 0.000000 4.241529 3.695126 2.352694 1.478328 1.546863 2.360632 0.000000 1.895373 2.848215 2.487642 3.119043 1.543706 3.262781 2.590475 0.000000 5.614461 6.669377 2.464789 2.506387 3.541095 1.528907 3.297149 4.675487 0.000000 2.794132 1.887167 3.875652 3.935393 2.602651 4.509063 3.136717 1.523454 5.900330 0.000000 5.867811 7.558035 2.990204 3.873641 4.376255 2.548231 4.568117 5.401788 1.543747 6.798226 0.000000 2.896037 2.885936 2.086179 3.314951 1.101040 3.266764 2.217892 2.178096 4.132856 2.945973 4.817868 0.000000 4.406584 6.050996 2.132092 2.082270 3.064259 1.107283 3.186053 3.463022 2.200899 4.753099 2.827181 4.024741 0.000000 4.967221 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3.845338 2.241198 2.453252 6.321937 5.939770 1.804657 0.000000 5.978411 8.033681 3.410858 4.200799 4.841398 2.826678 5.108180 5.607357 2.201104 7.050222 1.106357 5.422276 2.655547 5.268899 6.093279 5.254670 2.546047 3.116028 7.714159 7.232103 0.000000 5.257085 7.128046 2.649733 4.184302 4.056076 2.801953 4.576155 5.080619 2.190275 6.514950 1.103383 4.305048 3.169207 4.528470 5.660495 5.088528 3.108184 2.551748 7.248991 6.861145 1.787244 0.000000 6.901154 8.436464 3.980393 4.690747 5.301137 3.506316 5.356240 6.431101 2.192804 7.790606 1.104268 5.645899 3.842571 5.138784 6.404226 6.314332 2.545662 2.529852 8.604616 7.937729 1.786021 1.791220 0.000000 1.3566199 0.4362762 0.3666715 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 23270 LenC2= 4444 LenP2D= 14580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.26D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1343.58727847492 -1343.63512489058 -0.047846415652 -1343.74861143316 -0.113486542586 -1343.75264401338 -0.004032580220 -1343.75883311393 -0.006189100552 -1343.75887890364 -0.000045789708 -1343.75890638906 -0.000027485418 -1343.75902266423 -0.000116275172 -1343.75902283995 -0.000000175716 -1343.75902294903 -0.000000109084 -1343.75902310407 -0.000000155039 -1343.75902310804 -0.000000003970 -1343.75902310821 -0.000000000165 -1343.75902310819 0.000000000011 -1343.75902310825 -0.000000000059 -1343.75902311 15 1.339799856099e+03 -4.900719342965e+03 1.355099622448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.19947214e-02 -5.26478446e-01 -2.55458543e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011233054 0.038692109 0.005079610 -0.011572346 -0.018383031 0.034523859 0.008106778 0.024235710 -0.003893869 0.009291644 -0.014524988 -0.020766255 -0.005194409 0.001606456 0.004669437 0.005746739 -0.004531533 0.003784069 -0.000468457 -0.011543649 0.003791316 0.008093098 -0.020908856 -0.013266945 0.007271287 -0.005258825 0.001367785 -0.012033357 0.004864320 -0.033408435 0.003940600 0.007066849 0.004550718 -0.006590072 -0.006397137 -0.006812034 0.007000267 0.000924411 0.002855624 -0.006149213 0.000273626 0.004401674 -0.004668315 0.000738846 0.004650778 -0.002735739 -0.001884310 0.011752791 0.000042181 0.001998290 -0.003105490 -0.002333997 0.000421101 -0.002376327 0.007603492 -0.002195464 0.000510468 0.002123302 0.002508440 0.003648326 0.002550696 -0.001340067 -0.005833699 -0.002742716 0.003282580 -0.000097136 0.003951591 0.000355119 0.003973734 0.038692109 0.010599298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1343.78012441292 -1343.78023758887 -0.000113175953 -1343.78023718646 0.000000402411 -1343.78023899072 -0.000001804254 -1343.78029829609 -0.000059305370 -1343.78029849677 -0.000000200680 -1343.78029842653 0.000000070238 -1343.78029858912 -0.000000162589 -1343.78029859244 -0.000000003327 -1343.78029859250 -0.000000000053 -1343.78029859251 -0.000000000009 -1343.78029859249 0.000000000019 -1343.78029859 12 1.339141384943e+03 -4.860533398365e+03 1.335417357435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.702452 -100.691470 -18.785101 -18.781662 -10.002928 -9.986019 -9.980640 -9.980389 -9.968327 -9.902889 -9.886805 -9.181057 -9.170204 -7.006995 -6.996184 -6.993183 -6.992823 -6.982256 -6.982031 -0.997052 -0.910543 -0.811150 -0.761361 -0.733625 -0.691809 -0.665101 -0.606433 -0.591884 -0.547260 -0.530735 -0.468991 -0.465658 -0.455933 -0.430647 -0.414505 -0.404224 -0.396406 -0.381100 -0.368732 -0.356712 -0.352457 -0.336858 -0.319157 -0.313434 -0.300072 -0.287467 -0.271486 -0.269647 -0.258947 -0.256391 -0.233597 -0.219866 -0.051567 -0.033842 0.035021 0.041428 0.068711 0.077742 0.097122 0.103273 0.113639 0.120663 0.125281 0.135953 0.140333 0.155520 0.164766 0.170357 0.174888 0.183398 0.186887 0.198726 0.206561 0.210807 0.230452 0.255092 0.275453 0.277289 0.280653 0.287992 0.306274 0.310537 0.326495 0.340366 0.344152 0.357925 0.369299 0.371576 0.395974 0.410206 0.421345 0.432518 0.446043 0.474951 0.520658 0.530433 0.601234 0.627067 0.637551 0.696263 0.710532 0.723105 0.740535 0.756704 0.813576 0.825494 0.833404 0.845664 0.881043 0.917802 0.941494 0.946017 0.969659 0.988006 1.001946 1.021355 1.035285 1.053060 1.090422 1.098823 1.108143 1.134729 1.163896 1.174755 1.191663 1.208764 1.252493 1.326549 1.390791 1.645828 1.807650 5.881461 5.897646 5.903113 5.913424 5.921058 5.943740 8.651472 8.699573 22.392233 22.450743 22.526634 22.571887 22.585508 22.604498 22.652757 41.502902 41.553488 217.524959 217.578043 137.017137 137.017052 29.117451 29.117162 15.960697 15.958225 15.958771 15.957582 15.957669 15.956968 15.957727 21.398399 21.398271 20.479638 20.479346 20.497437 20.498070 20.497415 20.497803 2.244269 2.763835 1.993869 2.748883 1.801737 1.970128 2.030927 1.744124 1.650822 1.579343 1.567109 1.343182 1.256010 1.320785 1.286041 1.330647 1.438530 1.389748 1.329708 1.342215 1.798636 1.934814 1.423407 1.301008 1.474309 1.556224 2.258440 2.333729 2.295391 2.393182 2.391721 2.322080 2.233016 2.472199 2.439950 2.116565 2.063636 1.275337 1.421623 1.587715 1.411956 1.186179 1.595954 1.539464 1.440683 1.473505 1.416229 1.162068 1.457655 1.284955 1.521075 1.372653 1.636043 1.472567 1.514049 1.536961 1.341304 1.534119 1.577133 1.544314 1.749344 1.870362 1.437213 1.481174 1.951388 1.669514 1.803863 2.053976 1.960173 2.213673 2.498359 2.241842 2.258304 2.093450 1.784615 1.843405 1.868260 2.959572 2.860493 2.668584 3.093207 3.162836 3.197555 3.116641 2.927266 2.811225 2.955764 2.739765 2.909739 2.922605 2.972462 3.250254 2.955707 3.133710 3.034251 3.106464 2.969114 3.021282 2.736410 2.608379 2.692889 2.793315 2.803300 2.872702 2.833654 2.836847 2.771456 2.831885 2.953681 2.889082 5.198603 5.274885 16.526094 16.562248 16.523598 16.526172 16.534720 16.552263 34.763012 34.777379 57.411737 57.407822 57.405420 57.388671 57.400318 57.375132 57.378310 105.844177 105.846538 561.716950 561.763383 1.339141384943D+03 PT1528.300S 2017-12-21T05:43:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O O C C C C C C C H H H H H H H H H H H H 0.020246 0.013962 -0.253126 -0.249471 -0.067087 -0.003625 -0.372188 -0.402999 -0.353373 -0.626909 -0.698667 0.300548 0.226583 0.225369 0.242912 0.311629 0.220751 0.213873 0.307107 0.272245 0.214220 0.236769 0.221229 0.00000 -9.98602 -9.98064 -9.98039 -9.96833 -9.90289 -9.88681 -9.18106 -9.17020 -7.00699 -6.99618 -6.99318 -6.99282 -6.98226 -6.98203 -0.99705 -0.91054 -0.81115 -0.76136 -0.73363 -0.69181 -0.66510 -0.60643 -0.59188 -0.54726 -0.53073 -0.46899 -0.46566 -0.45593 -0.43065 -0.41451 -0.40422 -0.39641 -0.38110 -0.36873 -0.35671 -0.35246 -0.33686 -0.31916 -0.31343 -0.30007 -0.28747 -0.27149 -0.26965 -0.25895 -0.25639 -0.23360 -0.21987 -0.05157 -0.03384 0.03502 0.04143 0.06871 0.07774 0.09712 0.10327 0.11364 0.12066 0.12528 0.13595 0.14033 0.15552 0.16477 0.17036 0.17489 0.18340 0.18689 0.19873 0.20656 0.21081 0.23045 0.25509 0.27545 0.27729 0.28065 0.28799 0.30627 0.31054 0.32650 0.34037 0.34415 0.35792 0.36930 0.37158 0.39597 0.41021 0.42134 0.43252 0.44604 0.47495 0.52066 0.53043 0.60123 0.62707 0.63755 0.69626 0.71053 0.72311 0.74054 0.75670 0.81358 0.82549 0.83340 0.84566 0.88104 0.91780 0.94149 0.94602 0.96966 0.98801 1.00195 1.02135 1.03528 1.05306 1.09042 1.09882 1.10814 1.13473 1.16390 1.17475 1.19166 1.20876 1.25249 1.32655 1.39079 1.64583 1.80765 5.88146 5.89765 5.90311 5.91342 5.92106 5.94374 8.65147 8.69957 22.39223 22.45074 22.52663 22.57189 22.58551 22.60450 22.65276 41.50290 41.55349 217.52496 217.57804 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70245 -100.69147 -18.78510 -18.78166 -10.00293 -9.98602 -9.98064 -9.98039 -9.96833 -9.90289 -9.88681 -9.18106 -9.17020 -7.00699 -6.99618 -6.99318 -6.99282 -6.98226 -6.98203 -0.99705 -0.91054 -0.81115 -0.76136 -0.73363 -0.69181 -0.66510 -0.60643 -0.59188 -0.54726 -0.53073 -0.46899 -0.46566 -0.45593 -0.43065 -0.41451 -0.40422 -0.39641 -0.38110 -0.36873 -0.35671 -0.35246 -0.33686 -0.31916 -0.31343 -0.30007 -0.28747 -0.27149 -0.26965 -0.25895 -0.25639 -0.23360 -0.21987 -0.05157 -0.03384 0.03502 0.04143 0.06871 0.07774 0.09712 0.10327 0.11364 0.12066 0.12528 0.13595 0.14033 0.15552 0.16477 0.17036 0.17489 0.18340 0.18689 0.19873 0.20656 0.21081 0.23045 0.25509 0.27545 0.27729 0.28065 0.28799 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-0.00411 -0.00386 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22402 0.97425 1.01179 1.08458 0.92837 1.80142 1.78315 1.80269 0.22759 0.22942 0.22769 0.90461 0.66813 0.91865 0.93629 0.58546 0.97127 0.74383 1.22403 0.97404 1.01224 1.08373 0.92770 1.79850 1.80277 1.78601 0.22807 0.22772 0.22896 0.86421 0.91928 0.70682 0.90927 0.97530 0.63399 1.13245 0.85927 0.94929 0.92987 0.97365 1.15252 1.26800 0.20901 0.38902 0.40820 1.13244 0.85930 0.95028 0.91298 1.11468 1.09263 1.18993 0.32280 0.31751 0.36718 1.17447 0.81404 0.74929 0.52762 0.77136 0.83398 0.93761 0.00300 0.05001 0.17796 1.17467 0.81390 0.77197 0.51506 0.83342 0.68906 0.92684 0.02085 0.06450 0.16665 1.17441 0.81412 0.74639 0.63097 0.81432 0.91345 0.86236 0.14247 0.12223 0.15071 1.17452 0.81396 0.73097 0.71200 0.88742 0.70775 0.94578 0.06903 0.06139 0.24032 1.17429 0.81422 0.73099 0.59691 0.86905 0.88991 0.90997 0.08261 0.12204 0.17336 1.17445 0.81412 0.73107 0.77158 0.88750 0.95145 0.75342 0.16152 0.21933 0.10756 1.17424 0.81442 0.72406 0.68607 0.91620 0.86993 0.92199 0.20860 0.14043 0.21820 0.51081 0.19952 0.51861 0.26086 0.51372 0.26295 0.51567 0.24578 0.50679 0.19099 0.51039 0.27714 0.51184 0.27671 0.50655 0.19077 0.50852 0.22218 0.51018 0.28381 0.50817 0.24491 0.51058 0.27154 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 Cl Cl O O C C C C C C C H H H H H H H H H H H H -0.023233 -0.046460 -0.271260 -0.259740 -0.039353 0.023094 -0.371437 -0.343132 -0.363366 -0.571978 -0.674127 0.289665 0.220523 0.223329 0.238550 0.302222 0.212467 0.211444 0.302680 0.269300 0.206008 0.246922 0.217881 0.00000 4.51695948e-01 -8.07666294e-01 -4.21729491e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1481 -2.0529 -1.0719 2.5849 -81.9122 -86.8998 -76.9368 4.6142 5.7510 -1.2950 0.0040 -4.9835 4.9794 4.6142 5.7510 -1.2950 165.9758 -40.3061 2.1660 41.1319 -11.1053 -18.4824 36.9524 -11.3323 6.1530 -9.1671 -3016.7157 -768.6463 -287.8986 -35.0607 45.9829 -10.6363 47.4026 -23.0108 40.3705 -644.4962 -514.3756 -182.2974 25.7940 -3.6693 -1.5413 0 -1343.7802986 3.514E-9 4.437E-5 0.0030092,-3.7051,3.7020908,3.4305641,4.2757378,-0.9628242 C01 [X(C7H12Cl2O2)] 0.4516959 -0.8076663 -0.4217295 @ 0.000000685 -0.000022646 -0.000013270 0.000024512 0.000014479 -0.000041594 0.000151862 0.000072642 -0.000040194 0.000035443 -0.000060026 -0.000018506 -0.000209948 -0.000095923 0.000004670 -0.000009098 0.000060982 0.000017767 -0.000050568 0.000021904 0.000038123 0.000107764 0.000065316 0.000035731 0.000002245 -0.000056119 0.000010471 -0.000073052 -0.000055923 0.000056007 0.000003857 0.000031475 -0.000014370 0.000023023 0.000013703 -0.000000795 -0.000005990 -0.000005915 -0.000005676 0.000001048 0.000006359 -0.000006750 0.000000463 -0.000005379 -0.000007884 -0.000019691 -0.000006584 -0.000003760 -0.000007875 0.000007473 -0.000002045 0.000001613 0.000014936 -0.000000159 0.000012378 0.000006319 -0.000004511 0.000006052 0.000006811 0.000005723 0.000003405 -0.000010598 -0.000000984 0.000000178 -0.000003274 -0.000005255 0.000001694 -0.000000012 -0.000002740 186.97969999999992 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,1,4,3/rA:23ClClOOCCCCCCCHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s1s5;s6;s2s8;s9;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000231657 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H12Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.97969999999992 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,1,4,3/rA:23ClClOOCCCCCCCHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s1s5;s6;s2s8;s9;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25122.inp" -scrdir="/scratch/" chk=000231657-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 000231657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000298 0.000096 0.042283 0.014933 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.915502e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.1943598758 150 336 150 52 52 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 23 23 23 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 0 186.97969999999992 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,1,4,3/rA:23ClClOOCCCCCCCHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s1s5;s6;s2s8;s9;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.600007 0.000000 3.190142 4.635746 0.000000 4.720790 4.951661 2.375817 0.000000 2.797498 3.207424 1.477356 2.364061 0.000000 4.359271 5.522439 1.489811 1.479436 2.400048 0.000000 4.241529 3.695125 2.352695 1.478329 1.546863 2.360632 0.000000 1.895372 2.848214 2.487642 3.119044 1.543705 3.262781 2.590474 0.000000 5.614461 6.669377 2.464789 2.506387 3.541095 1.528907 3.297150 4.675487 0.000000 2.794132 1.887166 3.875652 3.935394 2.602651 4.509063 3.136717 1.523454 5.900330 0.000000 5.867811 7.558035 2.990204 3.873641 4.376255 2.548231 4.568118 5.401788 1.543747 6.798226 0.000000 2.896037 2.885935 2.086180 3.314951 1.101040 3.266764 2.217891 2.178095 4.132856 2.945973 4.817868 0.000000 4.406584 6.050995 2.132092 2.082270 3.064259 1.107283 3.186053 3.463021 2.200899 4.753099 2.827182 4.024741 0.000000 4.967221 4.136362 2.769825 2.145559 2.186034 2.812052 1.106813 3.510267 3.249977 4.012276 4.530537 2.421967 3.824434 0.000000 4.593106 3.323745 3.331531 2.087250 2.254299 3.283201 1.099265 2.775882 4.290178 2.767678 5.617140 2.837393 3.935777 1.803163 0.000000 2.414828 3.808789 2.658605 2.889434 2.185523 3.005320 2.899148 1.104714 4.523378 2.144114 5.244487 3.083543 2.873427 3.942287 3.069301 0.000000 6.472282 7.377117 3.408182 2.718018 4.343096 2.142169 3.798900 5.367430 1.106901 6.493420 2.191852 5.040563 2.523825 3.774703 4.641293 5.062472 0.000000 5.857361 6.421868 2.692338 2.734949 3.493662 2.153596 3.090533 4.862663 1.106320 5.955076 2.191224 3.855570 3.096523 2.680718 4.097686 4.937416 1.784546 0.000000 2.840400 2.425844 4.665709 4.850957 3.536001 5.327565 4.196458 2.180513 6.778619 1.098484 7.570369 3.843260 5.401828 5.101154 3.815729 2.561962 7.366514 6.925400 0.000000 3.781586 2.423083 4.229592 3.626137 2.965058 4.525798 2.934650 2.177790 5.893269 1.101746 6.981040 3.484124 4.773327 3.845338 2.241198 2.453251 6.321936 5.939770 1.804657 0.000000 5.978411 8.033681 3.410858 4.200800 4.841398 2.826678 5.108180 5.607357 2.201104 7.050222 1.106358 5.422276 2.655548 5.268899 6.093280 5.254671 2.546047 3.116028 7.714160 7.232103 0.000000 5.257086 7.128046 2.649732 4.184301 4.056076 2.801953 4.576155 5.080619 2.190274 6.514950 1.103383 4.305048 3.169208 4.528469 5.660495 5.088529 3.108184 2.551747 7.248991 6.861145 1.787244 0.000000 6.901155 8.436464 3.980393 4.690747 5.301137 3.506316 5.356241 6.431100 2.192804 7.790605 1.104268 5.645899 3.842572 5.138784 6.404226 6.314333 2.545662 2.529852 8.604617 7.937729 1.786021 1.791221 0.000000 C7H12Cl2O2 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 0 186.97969999999992 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,1,4,3/rA:23ClClOOCCCCCCCHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s1s5;s6;s2s8;s9;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3566201 0.4362762 0.3666715 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= 4851 NPrTT= 23270 LenC2= 4444 LenP2D= 14580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.26D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1343.62075469578 -1343.66156168281 -0.040806987036 -1343.76665387663 -0.105092193818 -1343.77190209073 -0.005248214100 -1343.78009083405 -0.008188743318 -1343.78013722871 -0.000046394661 -1343.78018359595 -0.000046367245 -1343.78031674752 -0.000133151565 -1343.78031654350 0.000000204022 -1343.78031700191 -0.000000458418 -1343.78031708317 -0.000000081258 -1343.78031709215 -0.000000008983 -1343.78031709239 -0.000000000236 -1343.78031709244 -0.000000000052 -1343.78031709243 0.000000000008 -1343.78031709 15 1.339141239417e+03 -4.860533375128e+03 1.335417458743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861793. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.08D-15 1.39D-09 XBig12= 9.99D+01 3.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.08D-15 1.39D-09 XBig12= 1.77D+01 6.37D-01. 69 vectors produced by pass 2 Test12= 7.08D-15 1.39D-09 XBig12= 1.08D-01 3.94D-02. 69 vectors produced by pass 3 Test12= 7.08D-15 1.39D-09 XBig12= 3.40D-05 5.62D-04. 41 vectors produced by pass 4 Test12= 7.08D-15 1.39D-09 XBig12= 4.21D-09 9.59D-06. 3 vectors produced by pass 5 Test12= 7.08D-15 1.39D-09 XBig12= 4.03D-13 6.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 320 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.443 -3.061 95.797 -5.275 0.729 81.870 149.384 -3.333 162.279 -19.713 -3.447 147.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT791.800S 2017-12-21T05:46:57.000+01:00 -100.70246 -100.69146 -18.78510 -18.78165 -10.00292 -9.98602 -9.98064 -9.98040 -9.96833 -9.90289 -9.88680 -9.18107 -9.17020 -7.00700 -6.99618 -6.99319 -6.99283 -6.98225 -6.98202 -0.99705 -0.91054 -0.81115 -0.76136 -0.73362 -0.69181 -0.66510 -0.60643 -0.59188 -0.54726 -0.53073 -0.46899 -0.46566 -0.45593 -0.43065 -0.41451 -0.40422 -0.39641 -0.38110 -0.36873 -0.35671 -0.35245 -0.33686 -0.31916 -0.31343 -0.30007 -0.28746 -0.27149 -0.26964 -0.25895 -0.25638 -0.23359 -0.21986 -0.05157 -0.03384 0.03502 0.04143 0.06871 0.07775 0.09713 0.10328 0.11364 0.12067 0.12528 0.13595 0.14033 0.15552 0.16476 0.17035 0.17489 0.18340 0.18689 0.19873 0.20657 0.21080 0.23045 0.25509 0.27545 0.27728 0.28065 0.28799 0.30628 0.31051 0.32651 0.34036 0.34415 0.35791 0.36929 0.37155 0.39598 0.41022 0.42136 0.43252 0.44603 0.47493 0.52065 0.53043 0.60126 0.62708 0.63754 0.69630 0.71054 0.72315 0.74056 0.75671 0.81358 0.82549 0.83341 0.84567 0.88104 0.91781 0.94148 0.94601 0.96966 0.98801 1.00195 1.02137 1.03530 1.05305 1.09042 1.09882 1.10814 1.13473 1.16390 1.17477 1.19166 1.20876 1.25248 1.32656 1.39080 1.64582 1.80764 5.88149 5.89766 5.90315 5.91342 5.92106 5.94374 8.65146 8.69958 22.39223 22.45074 22.52663 22.57188 22.58550 22.60449 22.65275 41.50290 41.55349 217.52495 217.57805 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 Cl Cl O O C C C C C C C H H H H H H H H H H H H -0.023244 -0.046336 -0.271350 -0.259705 -0.039178 0.023213 -0.371605 -0.343135 -0.363380 -0.572156 -0.674101 0.289622 0.220488 0.223341 0.238609 0.302217 0.212466 0.211432 0.302708 0.269329 0.205974 0.246912 0.217877 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O O C C C C C C C -0.023244 -0.046336 -0.271350 -0.259705 0.250443 0.243700 0.090345 -0.040917 0.060519 -0.000119 -0.003337 0.00000 -4.21102257e-01 -7.28035229e-01 5.71589079e-01 1.12443337e+02 -3.06063920e+00 9.57970909e+01 -5.27501200e+00 7.29017693e-01 8.18700984e+01 -10.6032 -0.0037 -0.0035 -0.0034 6.3340 13.6109 29.7026 38.3730 73.9223 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0838 38.3613 73.8660 93.7147 102.2755 137.9880 173.9378 217.6668 231.4170 315.0803 345.3662 367.2318 411.4751 440.2684 537.4374 596.6804 654.7466 681.5373 743.9032 749.3143 835.0066 851.3155 863.4628 921.6820 927.8034 942.4388 983.3711 1019.6724 1033.4767 1073.1265 1088.8661 1108.1797 1142.7278 1154.8100 1196.8309 1203.4185 1238.4819 1241.8396 1252.5304 1271.8423 1298.3571 1307.9748 1326.6643 1355.4887 1363.2588 1392.3546 1436.5310 1454.1340 1475.2361 1480.4086 1489.9465 2986.4099 2996.9477 3000.9903 3004.7687 3047.0371 3055.4572 3059.5851 3081.4035 3093.2997 3100.2294 3114.1311 3141.7858 5.0849 5.3640 7.8488 3.2271 2.9073 10.0027 3.3504 1.8323 1.9839 2.3955 4.4625 2.7898 4.4879 3.3989 4.9909 4.6792 5.0028 6.4575 3.2152 2.0318 2.8605 1.8074 2.4486 2.5262 2.3831 3.0038 2.5608 2.9155 2.3878 2.4658 1.8811 1.5770 2.2318 1.1584 1.3458 1.1843 1.4304 1.2843 1.3936 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