Gaussian 09 GINC-KIMIK2020 CBGUSER 000066039 EM64L-G09RevD.01 31-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 147.538 0 1 AuxInfo=1/0/N:6,7,4,5,8,9,3,10,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:23ClO1CCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s1s2s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14149.inp" -scrdir="/scratch/" chk=000066039.chk nprocshared=4 mem=7GB #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 000066039 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 4 5 8 11 6 12 13 7 14 15 7 16 17 18 19 9 20 21 10 22 23 1.742 1.227 1.5255 1.5253 1.5187 1.0986 1.5256 1.0971 1.0943 1.5251 1.0945 1.097 1.5297 1.0947 1.0962 1.0962 1.0946 1.5274 1.0977 1.0975 1.5187 1.0954 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 4 5 5 8 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 7 7 16 5 5 5 6 6 18 3 3 3 9 9 20 8 8 8 10 10 22 1 1 2 3 3 3 3 3 3 4 4 4 4 4 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 5 8 11 8 11 11 6 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 2 9 9 102.3059 113.2204 109.2093 113.2256 108.9961 109.6006 104.082 110.9979 112.8705 109.6687 111.1882 108.0071 103.9593 112.4181 110.925 111.993 109.68 107.8587 106.1401 111.2733 110.4476 111.8236 109.7773 107.4069 106.07 110.3389 111.393 109.7318 111.8925 107.4374 111.5693 110.3898 109.3248 109.4878 109.6489 106.2781 112.3752 110.3739 109.6685 107.3005 108.2916 108.7273 125.4673 111.5084 123.0242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 3 3 3 20 20 20 21 21 21 8 8 22 22 23 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 9 20 21 9 20 21 9 20 21 7 16 17 7 16 17 7 16 17 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 10 22 23 10 22 23 10 22 23 1 2 1 2 1 2 39.7802 -78.1226 160.4596 161.9745 44.0717 -77.3461 -75.6116 166.4856 45.0678 -40.2348 -161.5659 77.5765 -162.4256 76.2433 -44.6143 75.312 -46.0191 -166.8767 61.7497 -60.2314 -176.7979 177.6289 55.6478 -60.9187 -60.4462 177.5727 61.0062 -24.2239 -146.0928 94.7122 94.5914 -27.2775 -146.4725 -146.0255 92.1056 -27.0894 25.41 -93.3728 147.3881 147.0246 28.2418 -90.9973 -93.2589 147.9583 28.7192 -0.7326 118.4498 -122.3913 120.7843 -120.0332 -0.8743 -120.1088 -0.9263 118.2326 178.5697 -61.6985 58.0671 -58.9305 60.8013 -179.4331 57.3054 177.0372 -63.1972 -178.7113 1.225 59.785 -120.2787 -57.4173 122.519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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= 4095 NPrTT= 19949 LenC2= 3809 LenP2D= 13167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.26D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00397 0.00424 0.00511 0.00518 0.00615 0.02094 0.02200 0.03634 0.03704 0.03983 0.04091 0.04198 0.04311 0.04875 0.04927 0.04986 0.05017 0.05291 0.05628 0.05681 0.05731 0.06317 0.07116 0.07137 0.07276 0.07434 0.08396 0.08868 0.08975 0.09510 0.09808 0.11357 0.12220 0.13249 0.13427 0.20319 0.20555 0.21683 0.23045 0.23287 0.26151 0.27500 0.27686 0.28846 0.29143 0.29856 0.30217 0.31333 0.33773 0.33886 0.33937 0.33995 0.34013 0.34093 0.34106 0.34138 0.34173 0.34265 0.34280 0.34306 0.34492 0.35522 0.89237 RFO step: Lambda=-1.18769239D-06. 1 2 3 0.00130762 0.00000135 0.00000000 0.00000112 0.00000020 0.00000020 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 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.64547 2.31062 2.93589 2.93333 2.91582 2.10168 2.94349 2.09601 2.08891 2.93805 2.08830 2.09508 2.96648 2.08694 2.08883 2.08892 2.08691 2.91692 2.09331 2.09200 2.85097 2.09215 2.09429 1.78622 2.01024 1.89431 1.97549 1.89147 1.90019 1.82955 1.89793 1.97957 1.92567 1.95649 1.87438 1.82852 1.96742 1.90018 1.96881 1.92569 1.87291 1.84880 1.94363 1.92639 1.95560 1.92616 1.86438 1.84571 1.92579 1.94776 1.92474 1.95513 1.86578 1.95863 1.90943 1.91632 1.91129 1.90710 1.85836 1.98211 1.94859 1.94593 1.87176 1.87258 1.83463 2.08390 1.92606 2.27323 0.67096 -1.38843 2.81071 2.82201 0.76262 -1.32143 -1.32634 2.89746 0.81341 -0.68558 -2.83272 1.37437 -2.85985 1.27620 -0.79989 1.31379 -0.83334 -2.90944 1.11701 -1.00809 -3.04158 -3.11927 1.03881 -0.99467 -1.01467 -3.13977 1.10993 -0.40344 -2.53377 1.68170 1.63699 -0.49333 -2.56105 -2.55809 1.59477 -0.47295 0.43913 -1.64217 2.56931 2.58537 0.50406 -1.56764 -1.60338 2.59850 0.52679 -0.02154 2.06046 -2.14698 2.10111 -2.10007 -0.02433 -2.10684 -0.02483 2.05091 3.08507 -1.07922 0.96711 -1.07408 1.04482 3.09115 0.95522 3.07411 -1.16274 -3.13505 0.00824 0.98684 -2.15306 -0.97657 2.16672 0.00009 -0.00001 0.00000 -0.00009 0.00020 0.00006 0.00025 0.00005 0.00000 0.00024 0.00001 0.00003 -0.00017 0.00007 0.00006 0.00007 0.00008 0.00011 0.00004 0.00004 0.00039 -0.00010 -0.00004 -0.00009 0.00003 0.00001 0.00007 0.00000 -0.00002 0.00007 -0.00002 -0.00005 0.00000 -0.00002 0.00002 0.00009 -0.00005 -0.00002 -0.00003 -0.00001 0.00002 -0.00004 0.00003 0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00004 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00009 0.00016 -0.00013 -0.00003 -0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00003 0.00001 0.00002 0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00003 0.00001 -0.00002 -0.00003 -0.00005 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00002 0.00004 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00005 -0.00002 -0.00005 0.00003 0.00002 0.00000 0.00005 0.00002 -0.00006 -0.00008 0.00058 -0.00013 0.00000 -0.00001 -0.00007 -0.00004 -0.00003 -0.00004 0.00002 -0.00005 0.00001 -0.00003 0.00007 -0.00001 -0.00001 0.00000 -0.00002 0.00008 0.00000 0.00002 0.00003 -0.00003 -0.00003 0.00012 -0.00008 -0.00003 0.00002 0.00001 -0.00003 -0.00006 0.00000 0.00009 -0.00003 0.00001 -0.00001 -0.00011 0.00009 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00007 0.00005 -0.00006 0.00005 -0.00006 -0.00006 0.00005 0.00008 -0.00006 -0.00008 -0.00004 -0.00001 0.00005 0.00007 0.00002 0.00000 -0.00001 -0.00008 -0.00003 -0.00003 0.00016 0.00007 -0.00030 0.00024 -0.00002 0.00005 0.00001 0.00004 0.00011 0.00007 -0.00008 -0.00001 -0.00005 -0.00004 -0.00002 -0.00009 -0.00003 -0.00002 -0.00008 -0.00001 0.00001 -0.00006 -0.00001 0.00001 0.00002 0.00011 0.00012 0.00013 0.00011 0.00012 0.00013 0.00012 0.00006 0.00017 0.00007 0.00000 0.00012 0.00004 -0.00002 0.00009 0.00007 0.00002 0.00017 0.00011 0.00006 0.00021 0.00010 0.00005 0.00020 -0.00012 -0.00013 -0.00012 -0.00012 -0.00014 -0.00013 -0.00013 -0.00014 -0.00013 -0.00016 -0.00021 -0.00006 -0.00023 -0.00028 -0.00013 -0.00014 -0.00019 -0.00004 -0.00009 -0.00031 -0.00005 -0.00027 -0.00021 -0.00043 0.00075 -0.00014 0.00001 -0.00037 0.00055 0.00017 0.00078 0.00012 -0.00002 0.00068 0.00001 0.00009 -0.00069 0.00018 0.00016 0.00021 0.00021 0.00036 0.00013 0.00013 0.00119 -0.00032 -0.00015 -0.00064 -0.00003 0.00006 0.00038 -0.00012 0.00029 0.00047 -0.00003 -0.00047 0.00017 -0.00014 0.00002 0.00017 -0.00033 0.00017 -0.00039 0.00036 0.00005 -0.00018 0.00032 0.00050 -0.00018 -0.00029 -0.00016 -0.00025 0.00009 0.00051 -0.00030 0.00013 -0.00016 -0.00029 0.00021 0.00031 0.00013 -0.00033 -0.00003 -0.00055 0.00003 -0.00062 -0.00003 -0.00043 0.00177 0.00069 -0.00081 0.00012 -0.00017 -0.00060 -0.00031 -0.00017 -0.00060 -0.00031 0.00024 -0.00020 0.00010 -0.00094 -0.00039 -0.00036 -0.00069 -0.00014 -0.00011 -0.00122 -0.00067 -0.00064 -0.00019 -0.00031 -0.00058 -0.00077 -0.00089 -0.00116 -0.00047 -0.00059 -0.00086 0.00113 0.00128 0.00095 0.00143 0.00158 0.00125 0.00148 0.00163 0.00131 0.00186 0.00232 0.00215 0.00135 0.00181 0.00163 0.00140 0.00186 0.00168 -0.00179 -0.00200 -0.00232 -0.00163 -0.00183 -0.00216 -0.00213 -0.00234 -0.00266 -0.00126 -0.00167 0.00018 -0.00109 -0.00150 0.00035 -0.00123 -0.00164 0.00020 -0.00109 -0.00191 -0.00074 -0.00157 -0.00256 -0.00339 0.00133 -0.00027 0.00001 -0.00038 0.00048 0.00013 0.00075 0.00008 0.00000 0.00063 0.00002 0.00005 -0.00063 0.00017 0.00015 0.00021 0.00019 0.00043 0.00013 0.00015 0.00122 -0.00035 -0.00018 -0.00052 -0.00011 0.00003 0.00040 -0.00011 0.00026 0.00040 -0.00004 -0.00038 0.00014 -0.00013 0.00001 0.00006 -0.00024 0.00020 -0.00038 0.00035 0.00004 -0.00017 0.00028 0.00049 -0.00011 -0.00024 -0.00022 -0.00021 0.00003 0.00045 -0.00026 0.00021 -0.00022 -0.00037 0.00017 0.00031 0.00019 -0.00026 -0.00001 -0.00055 0.00002 -0.00070 -0.00006 -0.00047 0.00194 0.00076 -0.00112 0.00036 -0.00020 -0.00056 -0.00030 -0.00013 -0.00049 -0.00024 0.00016 -0.00020 0.00005 -0.00098 -0.00041 -0.00045 -0.00072 -0.00015 -0.00019 -0.00123 -0.00066 -0.00070 -0.00019 -0.00030 -0.00056 -0.00066 -0.00077 -0.00103 -0.00036 -0.00047 -0.00073 0.00125 0.00133 0.00112 0.00150 0.00158 0.00137 0.00153 0.00161 0.00140 0.00193 0.00234 0.00232 0.00146 0.00187 0.00184 0.00150 0.00191 0.00188 -0.00191 -0.00213 -0.00245 -0.00175 -0.00197 -0.00229 -0.00226 -0.00248 -0.00280 -0.00142 -0.00188 0.00012 -0.00132 -0.00178 0.00022 -0.00138 -0.00184 0.00016 -0.00118 -0.00222 -0.00079 -0.00184 -0.00277 -0.00382 3.64680 2.31035 2.93591 2.93295 2.91630 2.10180 2.94425 2.09608 2.08891 2.93868 2.08832 2.09513 2.96585 2.08711 2.08899 2.08913 2.08710 2.91735 2.09345 2.09215 2.85219 2.09180 2.09411 1.78569 2.01013 1.89434 1.97589 1.89136 1.90045 1.82995 1.89789 1.97918 1.92581 1.95636 1.87439 1.82859 1.96718 1.90037 1.96843 1.92604 1.87295 1.84863 1.94390 1.92688 1.95549 1.92592 1.86415 1.84550 1.92582 1.94821 1.92448 1.95534 1.86555 1.95826 1.90960 1.91662 1.91148 1.90684 1.85835 1.98156 1.94862 1.94523 1.87171 1.87211 1.83657 2.08466 1.92494 2.27358 0.67076 -1.38899 2.81040 2.82188 0.76213 -1.32167 -1.32618 2.89726 0.81346 -0.68656 -2.83313 1.37392 -2.86057 1.27605 -0.80008 1.31256 -0.83401 -2.91014 1.11682 -1.00839 -3.04214 -3.11993 1.03804 -0.99570 -1.01503 -3.14024 1.10920 -0.40220 -2.53244 1.68282 1.63849 -0.49175 -2.55968 -2.55656 1.59638 -0.47155 0.44107 -1.63983 2.57162 2.58683 0.50593 -1.56581 -1.60189 2.60040 0.52867 -0.02345 2.05833 -2.14942 2.09936 -2.10204 -0.02661 -2.10910 -0.02732 2.04812 3.08365 -1.08110 0.96723 -1.07539 1.04304 3.09136 0.95384 3.07228 -1.16258 -3.13622 0.00601 0.98605 -2.15490 -0.97934 2.16290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000391 0.000064 0.007361 0.001308 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.676248e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 4 5 8 11 6 12 13 7 14 15 7 16 17 18 19 9 20 21 10 22 23 1.9291 1.2227 1.5536 1.5523 1.543 1.1122 1.5576 1.1092 1.1054 1.5548 1.1051 1.1087 1.5698 1.1044 1.1054 1.1054 1.1043 1.5436 1.1077 1.107 1.5087 1.1071 1.1083 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 4 5 5 8 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 7 7 16 5 5 5 6 6 18 3 3 3 9 9 20 8 8 8 10 10 22 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 3 3 3 20 20 20 21 21 21 8 8 22 22 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 9 20 21 9 20 21 9 20 21 7 16 17 7 16 17 7 16 17 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 10 22 23 10 22 23 10 22 23 1 2 1 2 1 38.4429 -79.5511 161.0415 161.6891 43.6951 -75.7122 -75.9937 166.0123 46.6049 -39.2809 -162.3028 78.7456 -163.8572 73.121 -45.8306 75.2747 -47.7471 -166.6987 64.0001 -57.7592 -174.2694 -178.7211 59.5196 -56.9906 -58.1362 -179.8955 63.5943 -23.1156 -145.1743 96.3543 93.7927 -28.266 -146.7374 -146.5678 91.3735 -27.0979 25.1605 -94.0896 147.2104 148.1308 28.8806 -89.8194 -91.867 148.8828 30.1828 -1.2343 118.0556 -123.0127 120.3847 -120.3254 -1.3937 -120.7129 -1.4229 117.5087 176.7615 -61.8347 55.4113 -61.54 59.8638 177.1097 54.73 176.1338 -66.6202 -179.625 0.472 56.5419 -123.3611 -55.9531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:6,7,4,5,8,9,3,10,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:23ClO1CCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s1s2s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.649571 0.000000 5.214446 4.302648 0.000000 5.539380 5.052105 1.525513 0.000000 6.572402 5.213346 1.525278 2.376027 0.000000 7.026950 6.460621 2.405669 1.525620 2.440794 0.000000 7.576417 6.542676 2.403078 2.442318 1.525119 1.529678 0.000000 4.086514 2.795425 1.518657 2.541720 2.541599 3.780560 3.779819 0.000000 2.698312 2.417242 2.518890 3.047810 3.892597 4.491245 4.891469 1.527411 0.000000 1.741967 1.226967 3.876667 4.456135 5.072153 5.927378 6.236902 2.530926 1.518720 0.000000 5.314098 4.730215 1.098601 2.153356 2.150411 2.757242 2.748825 2.152350 2.763109 4.165624 0.000000 5.548438 4.878801 2.174900 1.097079 2.770523 2.158190 2.975273 2.698162 3.229608 4.415113 3.064381 0.000000 5.114982 5.175802 2.195989 1.094325 3.353999 2.175294 3.345497 2.974609 2.921095 4.352406 2.441723 1.772964 0.000000 6.945615 5.434284 2.190366 3.354020 1.094499 3.354937 2.184983 2.959620 4.343049 5.405536 2.436050 3.826578 4.230494 0.000000 6.719125 5.073457 2.173726 2.764374 1.097010 2.961969 2.157842 2.700319 4.142331 5.123094 3.062070 2.716845 3.824278 1.771379 0.000000 7.649132 7.084434 3.316298 2.176645 3.204529 1.094706 2.187081 4.537245 5.217435 6.583661 3.811533 2.342661 2.744603 4.177846 3.430105 0.000000 7.309531 7.050511 2.948116 2.167410 3.181789 1.096199 2.162482 4.384288 4.879934 6.382427 2.897377 3.013280 2.353482 3.910355 3.904917 1.765790 0.000000 8.069960 7.148795 2.932235 3.170722 2.165596 2.161903 1.096200 4.370407 5.407878 6.792815 2.870161 3.907702 3.882218 2.369053 3.016878 2.910003 2.270751 0.000000 8.423621 7.210522 3.320603 3.217578 2.177644 2.187886 1.094640 4.546321 5.751188 7.018349 3.805434 3.461703 4.179600 2.748385 2.349659 2.344842 2.901259 1.766084 0.000000 4.394822 2.726474 2.161647 2.802578 2.767424 4.023449 4.010357 1.097654 2.157883 2.766320 3.067350 2.517428 3.388862 3.321002 2.474164 4.563465 4.823891 4.797226 4.558336 0.000000 4.375071 2.720550 2.148032 3.479136 2.791626 4.526309 4.206730 1.097531 2.159848 2.756098 2.483731 3.716215 3.945756 2.791238 2.983481 5.359155 5.079713 4.639768 4.953577 1.756354 0.000000 2.860152 3.090831 2.785760 2.717968 4.193066 4.225688 4.940746 2.167492 1.095448 2.120381 3.146937 2.747314 2.359533 4.860077 4.384181 4.791626 4.605412 5.551194 5.753478 2.502802 3.071079 0.000000 2.854865 3.114641 2.746510 3.388509 4.186648 4.678837 5.073296 2.159095 1.096187 2.133809 2.535044 3.867104 3.079780 4.489802 4.679387 5.532868 4.836698 5.380329 6.048509 3.064558 2.510730 1.781211 0.000000 3.1631422 0.4135002 0.3789461 -9.89569 -9.88543 -9.88330 -9.88311 -9.88220 -9.20081 -7.02501 -7.01423 -7.01193 -1.00724 -0.81237 -0.77792 -0.72524 -0.65479 -0.64438 -0.58022 -0.50955 -0.50916 -0.49218 -0.45067 -0.44799 -0.43524 -0.40985 -0.40672 -0.38692 -0.37317 -0.36202 -0.34483 -0.31853 -0.30103 -0.29584 -0.29527 -0.29353 -0.28432 -0.27731 -0.27302 -0.27012 -0.24783 -0.08033 0.01390 0.07782 0.07861 0.09551 0.10161 0.10757 0.12636 0.13445 0.14107 0.15866 0.15900 0.16430 0.17279 0.17622 0.19000 0.20871 0.21092 0.22928 0.23263 0.24745 0.26072 0.26405 0.27251 0.27479 0.28168 0.28806 0.30889 0.31465 0.32727 0.34201 0.36044 0.36737 0.37383 0.38457 0.39296 0.42155 0.44978 0.47453 0.47696 0.48194 0.49047 0.50983 0.52467 0.53004 0.57142 0.60787 0.62103 0.63937 0.66544 0.68923 0.73634 0.76630 0.77152 0.80401 0.87452 0.89157 0.93721 0.95085 0.96363 0.98793 1.00931 1.02584 1.05012 1.07663 1.08578 1.13482 1.14790 1.15738 1.18231 1.22334 1.24672 1.30266 1.35567 1.46104 1.53837 1.60861 5.86042 5.88249 5.89024 8.78591 22.38828 22.48623 22.57467 22.61411 22.62500 22.67568 22.69988 22.71338 41.48362 217.69061 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71939 -18.79526 -10.04063 -9.92255 -9.89702 -9.89569 -9.88543 -9.88330 -9.88311 -9.88220 -9.20081 -7.02501 -7.01423 -7.01193 -1.00724 -0.81237 -0.77792 -0.72524 -0.65479 -0.64438 -0.58022 -0.50955 -0.50916 -0.49218 -0.45067 -0.44799 -0.43524 -0.40985 -0.40672 -0.38692 -0.37317 -0.36202 -0.34483 -0.31853 -0.30103 -0.29584 -0.29527 -0.29353 -0.28432 -0.27731 -0.27302 -0.27012 -0.24783 -0.08033 0.01390 0.07782 0.07861 0.09551 0.10161 0.10757 0.12636 0.13445 0.14107 0.15866 0.15900 0.16430 0.17279 0.17622 0.19000 0.20871 0.21092 0.22928 0.23263 0.24745 0.26072 0.26405 0.27251 0.27479 0.28168 0.28806 0.30889 0.31465 0.32727 0.34201 0.36044 0.36737 0.37383 0.38457 0.39296 0.42155 0.44978 0.47453 0.47696 0.48194 0.49047 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.22400 0.97469 1.01005 1.09315 0.90261 1.79540 1.79353 1.79957 0.22741 0.22750 0.22761 0.83471 0.81108 0.88195 0.76720 0.74375 0.92351 1.13256 0.85910 0.98475 0.84781 1.30981 1.06625 0.99303 0.39437 0.20251 0.31981 1.17429 0.81409 0.72651 0.53173 0.87421 0.86416 0.90175 0.00181 -0.01537 0.11335 1.17426 0.81419 0.72530 0.62031 0.87516 0.90250 0.90501 0.10704 0.18309 0.20285 1.17426 0.81417 0.72545 0.62170 0.85935 0.89897 0.92273 0.07442 0.15564 0.26523 1.17425 0.81421 0.72501 0.60004 0.86923 0.88596 0.92431 0.09549 0.12740 0.23512 1.17426 0.81423 0.72589 0.58989 0.89664 0.85884 0.92401 0.13709 0.08259 0.23789 1.17424 0.81417 0.72517 0.62252 0.86657 0.88921 0.92970 0.06029 0.12709 0.23490 1.17424 0.81415 0.72967 0.60986 0.84147 0.92182 0.93283 -0.00400 0.17612 0.23055 1.17469 0.81380 0.79866 0.50849 0.89673 0.84068 0.72033 0.10250 0.06695 0.18639 0.52209 0.25718 0.51879 0.27384 0.52189 0.24546 0.52035 0.24757 0.51867 0.27299 0.52039 0.26355 0.52064 0.25732 0.52077 0.25446 0.52034 0.26561 0.51580 0.25886 0.51681 0.24983 0.51141 0.21149 0.51018 0.23188 2.7545 1.3180 -0.7830 3.1524 -79.6936 -70.8871 -65.9729 -3.7585 2.0985 1.2253 -7.5091 1.2975 6.2116 -3.7585 2.0985 1.2253 97.5985 -22.6372 5.2402 25.4611 0.9699 -3.0720 19.4512 -8.4447 -0.6068 -4.9155 -3260.7868 -450.9055 -143.3918 60.5354 1.2506 80.5817 5.2286 -23.1175 2.1969 -615.9562 -525.0261 -97.0289 10.8949 -4.3490 29.6124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:6,7,4,5,8,9,3,10,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:23ClO1CCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s1s2s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.744491 0.000000 5.383390 4.479415 0.000000 5.760590 5.292248 1.553609 0.000000 6.780675 5.428660 1.552251 2.419542 0.000000 7.268212 6.727607 2.465426 1.557630 2.491301 0.000000 7.813790 6.796937 2.461094 2.496512 1.554750 1.569794 0.000000 4.267646 2.955294 1.542987 2.614235 2.583871 3.874851 3.860303 0.000000 2.832340 2.480874 2.562201 3.166788 3.956105 4.630592 5.005113 1.543567 0.000000 1.929098 1.222725 3.918060 4.578069 5.135823 6.067691 6.348059 2.553587 1.508667 0.000000 5.429453 4.863113 1.112160 2.179259 2.175936 2.815500 2.802386 2.174370 2.782856 4.175451 0.000000 5.791068 5.121556 2.179761 1.109158 2.801902 2.203874 3.033675 2.742065 3.338085 4.541644 3.080301 0.000000 5.307730 5.388063 2.236261 1.105404 3.412076 2.223425 3.418884 3.049448 3.048080 4.474931 2.485431 1.784713 0.000000 7.118761 5.600774 2.226206 3.410540 1.105080 3.426202 2.229418 2.983636 4.375727 5.425949 2.476637 3.863909 4.304800 0.000000 6.934872 5.290651 2.179891 2.795234 1.108668 3.010707 2.200986 2.716803 4.189022 5.180387 3.079557 2.728775 3.863577 1.783091 0.000000 7.918083 7.373681 3.377421 2.213368 3.259925 1.104362 2.232800 4.636025 5.373491 6.748644 3.875466 2.399093 2.793111 4.252021 3.483978 0.000000 7.529250 7.307522 3.024805 2.201564 3.247227 1.105362 2.212135 4.491389 5.026307 6.523020 2.977243 3.062131 2.407236 4.004501 3.967615 1.774245 0.000000 8.282103 7.381785 2.999931 3.232004 2.198617 2.211123 1.105409 4.452730 5.514465 6.887925 2.935098 3.973723 3.968356 2.422193 3.066267 2.966420 2.337662 0.000000 8.689859 7.488807 3.384310 3.282846 2.213790 2.232451 1.104345 4.633749 5.878181 7.148144 3.866551 3.535619 4.261657 2.792052 2.407431 2.398544 2.951556 1.775190 0.000000 4.605031 2.944111 2.177956 2.848856 2.824265 4.100356 4.093615 1.107734 2.179840 2.821355 3.091021 2.530665 3.424480 3.367897 2.506173 4.641860 4.909487 4.885019 4.652870 0.000000 4.566778 2.855461 2.182518 3.553421 2.810328 4.614426 4.265917 1.107037 2.176221 2.765138 2.530859 3.754620 4.038742 2.786421 2.969578 5.446595 5.192265 4.705755 5.009624 1.774317 0.000000 2.927440 3.158254 2.853128 2.868531 4.304167 4.405144 5.105375 2.206593 1.107117 2.119449 3.178814 2.905808 2.496582 4.941715 4.484284 4.996401 4.777523 5.704307 5.941302 2.541933 3.109120 0.000000 2.922897 3.163206 2.801469 3.493972 4.255515 4.805948 5.180922 2.205530 1.108251 2.120896 2.562634 3.962874 3.196750 4.537980 4.736041 5.674038 4.972400 5.482068 6.168023 3.112001 2.580532 1.758939 0.000000 2.9803576 0.3881285 0.3553534 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= 131 131 131 131 131 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 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= 4095 NPrTT= 19949 LenC2= 3782 LenP2D= 12996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.46D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -846.992478196958 -846.722197056597 0.270281140362 -847.199535775955 -0.477338719358 -847.298579823972 -0.099044048017 -847.321537341927 -0.022957517955 -847.323719038655 -0.002181696728 -847.323869241501 -0.000150202846 -847.323872487856 -0.000003246355 -847.324097442229 -0.000224954373 -847.324096888488 0.000000553741 -847.324097630598 -0.000000742109 -847.324097646744 -0.000000016146 -847.324097661962 -0.000000015218 -847.324097662360 -0.000000000398 -847.324097662380 -0.000000000020 -847.324097662392 -0.000000000012 -847.324097662 16 8.447522429920e+02 -3.192014206935e+03 9.013127006636e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08370224e+00 5.18529197e-01 -3.08057493e-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 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042571092 0.033027399 -0.007086957 -0.015641044 -0.010320126 0.005752548 -0.007993408 -0.003377015 0.007952744 -0.000974201 0.010525418 -0.001094766 0.001556172 -0.008365802 -0.004528266 0.008778491 0.013300920 0.003121190 0.014278821 -0.007291202 -0.002935301 -0.004487981 -0.003084712 -0.003350125 -0.003728869 -0.008358396 0.002725342 0.050719068 -0.024993301 0.002025595 0.000384546 0.002213375 -0.007686954 -0.004739402 -0.002839567 0.005800697 -0.004240890 0.006339792 0.000041301 -0.000575224 -0.006640511 -0.003199239 -0.004347822 -0.002869457 0.005534506 0.003756563 0.003839078 0.004178336 0.001932416 0.005402176 -0.002866195 0.004011589 -0.001609773 -0.004843209 0.005717147 -0.002729069 0.002425219 0.001133450 -0.001628530 0.005599708 -0.003325686 -0.005201673 -0.002509506 0.001086328 0.008045422 0.000550975 -0.000728969 0.006615552 -0.005607642 0.050719068 0.010928483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -847.339184015921 -847.339235196167 -0.000051180246 -847.339210163913 0.000025032254 -847.339247223545 -0.000037059632 -847.339248537082 -0.000001313537 -847.339305508270 -0.000056971188 -847.339305620202 -0.000000111932 -847.339305621134 -0.000000000932 -847.339305627473 -0.000000006339 -847.339305631552 -0.000000004080 -847.339305631703 -0.000000000151 -847.339305631704 0.000000000000 -847.339305631718 -0.000000000015 -847.339305632 13 8.440071990277e+02 -3.159648249438e+03 8.856002350505e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 O O O O O O O O O O O O O O O O O O O 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 -100.692460 -18.816262 -10.054688 -9.940758 -9.912807 -9.910465 -9.897246 -9.895145 -9.895128 -9.894233 -9.171183 -6.995409 -6.984910 -6.983284 -1.021067 -0.773341 -0.757836 -0.724024 -0.657461 -0.642457 -0.586398 -0.513626 -0.509353 -0.493584 -0.449531 -0.444531 -0.432945 -0.413052 -0.406995 -0.387241 -0.371908 -0.364544 -0.350309 -0.325337 -0.301224 -0.299812 -0.297244 -0.287302 -0.283043 -0.276614 -0.271544 -0.265653 -0.257842 -0.090873 -0.037389 0.065912 0.072870 0.088117 0.095977 0.100038 0.117648 0.124375 0.130402 0.141394 0.147898 0.150048 0.159036 0.168701 0.185786 0.196761 0.201274 0.214440 0.217724 0.238662 0.249271 0.253394 0.262113 0.263815 0.278426 0.279984 0.304259 0.306564 0.319196 0.337628 0.351722 0.360844 0.368236 0.379497 0.380252 0.410320 0.431991 0.449863 0.455633 0.457902 0.467933 0.497089 0.510632 0.519588 0.568987 0.606981 0.616275 0.642818 0.662891 0.685602 0.743320 0.765610 0.769153 0.809166 0.847920 0.867110 0.927849 0.942080 0.955220 0.983025 0.998278 1.014225 1.035738 1.056636 1.068905 1.117224 1.128492 1.139242 1.155875 1.196900 1.205780 1.260790 1.336487 1.443368 1.518325 1.581308 5.883838 5.905255 5.924677 8.737454 22.371953 22.477665 22.566267 22.606149 22.613544 22.655290 22.673488 22.687059 41.460080 217.622313 137.016943 29.116072 15.956890 15.955708 15.957458 15.958799 15.957926 15.957766 15.958669 15.958552 21.398317 20.481247 20.495741 20.497446 2.731789 1.490024 2.260870 1.889159 1.554703 1.400576 1.544316 1.343113 1.236108 1.873279 1.112568 1.464184 1.010218 2.012741 1.281623 1.347381 1.112980 1.345946 1.318369 1.177452 1.454723 1.283041 1.350477 1.306816 1.199388 1.140965 2.329970 2.227134 2.536156 2.173460 2.857614 1.179282 1.024003 1.052150 1.042645 1.082673 1.065380 1.081569 1.135499 1.252198 1.320370 1.324727 1.186591 1.264673 1.155476 1.352335 1.394187 1.551592 1.451497 1.647360 1.405913 1.287357 1.117778 1.381504 1.395817 1.214157 1.442548 1.385656 1.488533 1.694674 1.910500 1.282229 1.657989 1.743325 1.359284 1.927697 2.499519 2.694336 2.330254 2.293388 2.246438 2.266242 2.257136 3.022496 2.016609 2.290991 2.933205 2.028823 2.498237 2.574739 3.063370 2.625753 2.579313 2.663904 2.692096 3.011772 3.064861 3.048501 3.100924 3.107643 3.109872 3.154749 2.625261 2.618878 2.961145 2.643522 2.729013 2.619800 2.712568 2.693059 2.711874 2.797402 2.802531 2.857644 2.896342 5.037347 16.521447 16.522354 16.573404 34.799255 57.408453 57.415985 57.411669 57.409650 57.402632 57.384954 57.370852 57.373825 105.846760 561.812947 8.440071990277D+02 PT663.300S 2017-05-31T01:57:57.000+02:00 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 O C C C C C C C C H H H H H H H H H H H H H 0.018445 -0.110004 0.013472 -0.509691 -0.511923 -0.451021 -0.441323 -0.443856 -0.426717 -0.109211 0.220733 0.207366 0.232648 0.232085 0.208338 0.216058 0.222040 0.224767 0.214051 0.225345 0.233359 0.277102 0.257937 0.00000 -9.91047 -9.89725 -9.89514 -9.89513 -9.89423 -9.17118 -6.99541 -6.98491 -6.98328 -1.02107 -0.77334 -0.75784 -0.72402 -0.65746 -0.64246 -0.58640 -0.51363 -0.50935 -0.49358 -0.44953 -0.44453 -0.43295 -0.41305 -0.40700 -0.38724 -0.37191 -0.36454 -0.35031 -0.32534 -0.30122 -0.29981 -0.29724 -0.28730 -0.28304 -0.27661 -0.27154 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69246 -18.81626 -10.05469 -9.94076 -9.91281 -9.91047 -9.89725 -9.89514 -9.89513 -9.89423 -9.17118 -6.99541 -6.98491 -6.98328 -1.02107 -0.77334 -0.75784 -0.72402 -0.65746 -0.64246 -0.58640 -0.51363 -0.50935 -0.49358 -0.44953 -0.44453 -0.43295 -0.41305 -0.40700 -0.38724 -0.37191 -0.36454 -0.35031 -0.32534 -0.30122 -0.29981 -0.29724 -0.28730 -0.28304 -0.27661 -0.27154 -0.26565 -0.25784 -0.09087 -0.03739 0.06591 0.07287 0.08812 0.09598 0.10004 0.11765 0.12438 0.13040 0.14139 0.14790 0.15005 0.15904 0.16870 0.18579 0.19676 0.20127 0.21444 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-0.10418 0.14358 -0.09803 0.37151 0.45661 0.07018 -0.08560 0.13069 0.61036 1.35638 -0.37037 0.18382 0.02792 -0.55467 0.36240 0.25145 -1.47668 0.75401 -0.30124 0.23864 0.25667 0.40856 -0.78370 -0.17341 0.28883 -0.29872 -0.47201 -0.39191 -0.61247 0.58541 0.40427 0.74704 0.58577 0.95266 1.13805 0.40087 -0.36616 -0.01339 -0.44400 0.52974 -1.97071 0.95611 0.42323 -0.65548 -0.11729 -0.31224 -1.36309 0.60184 0.83205 0.58282 0.32688 -0.35446 -0.01420 0.12097 0.05244 0.00705 0.05911 -0.12415 -0.01231 -0.06120 0.01359 -0.08659 0.05796 0.01145 0.00105 -0.00930 0.01273 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 0.74386 1.22399 0.97475 1.01109 1.08623 0.92386 1.79421 1.79319 1.79950 0.22848 0.22853 0.22839 0.80821 0.79510 0.87214 0.82859 0.80619 0.96430 1.13259 0.85905 0.99005 0.84586 1.27171 1.08226 1.00574 0.36810 0.21047 0.32384 1.17437 0.81412 0.72503 0.55550 0.85602 0.85372 0.89509 0.00455 -0.00900 0.12410 1.17432 0.81423 0.72396 0.63999 0.86123 0.89207 0.89666 0.11180 0.17892 0.19474 1.17432 0.81420 0.72408 0.64151 0.84497 0.88835 0.91641 0.07652 0.15767 0.24899 1.17433 0.81425 0.72401 0.62471 0.85436 0.87254 0.91758 0.09932 0.13279 0.21651 1.17432 0.81426 0.72448 0.61737 0.88428 0.84347 0.91784 0.13850 0.09054 0.22162 1.17428 0.81420 0.72395 0.64139 0.85374 0.88433 0.92508 0.07034 0.13283 0.21573 1.17427 0.81416 0.73051 0.61834 0.82611 0.92105 0.93583 -0.01944 0.17259 0.22763 1.17490 0.81372 0.79983 0.55009 0.86778 0.81112 0.68604 0.09618 0.07350 0.17387 0.51624 0.27701 0.51370 0.28917 0.51665 0.25648 0.51555 0.25657 0.51387 0.28735 0.51567 0.27342 0.51619 0.26640 0.51632 0.26382 0.51561 0.27616 0.51154 0.27017 0.51207 0.25866 0.50345 0.21522 0.50232 0.23067 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 O C C C C C C C C H H H H H H H H H H H H H -0.110603 -0.089668 0.006507 -0.487914 -0.487006 -0.430405 -0.426672 -0.435881 -0.401050 -0.047011 0.206753 0.197131 0.226861 0.227880 0.198784 0.210903 0.217408 0.219860 0.208224 0.218289 0.229275 0.281326 0.267009 0.00000 1.58823073e+00 2.23870453e-01 -1.98056984e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0369 0.5690 -0.5034 4.1077 -85.7666 -70.9427 -66.3447 -1.0129 1.0300 1.1809 -11.4153 3.4086 8.0066 -1.0129 1.0300 1.1809 141.6943 -25.7411 9.7210 30.8537 -9.0259 2.2944 22.4318 -9.6220 1.0441 -4.9213 -3602.8035 -474.9274 -148.1630 107.5193 -33.6607 95.9309 8.9163 -44.3887 5.2699 -664.6878 -564.0507 -102.0641 14.3677 -12.3646 34.5593 0 -847.3393056 3.768E-9 1.254E-4 -8.4869619,2.534226,5.9527359,-0.7530859,0.7657751,0.8779451 C01 [X(C8H13Cl1O1)] 1.5882307 0.2238705 -0.198057 @ 0.000001516 0.000123533 -0.000030166 0.000073069 -0.000014844 -0.000034735 0.000015732 -0.000057520 -0.000042485 -0.000090909 -0.000102210 0.000028313 -0.000206718 0.000102850 0.000050082 0.000152475 -0.000125157 -0.000075540 0.000067212 0.000206377 0.000073724 -0.000050862 -0.000106663 0.000054449 0.000306692 0.000614627 -0.000150373 -0.000410415 -0.000262226 0.000174568 0.000031605 0.000015099 -0.000061813 -0.000026572 -0.000009486 0.000045502 -0.000002773 -0.000021939 -0.000028162 -0.000000334 0.000006625 -0.000027047 -0.000029589 -0.000028054 0.000016643 0.000066432 -0.000008913 0.000045915 0.000082602 0.000022062 -0.000027112 0.000025657 0.000026114 -0.000074594 0.000099234 -0.000021376 -0.000002844 -0.000009420 -0.000029340 0.000035886 -0.000067169 -0.000018855 -0.000022195 -0.000024524 -0.000145830 0.000062346 -0.000002940 -0.000164875 -0.000010362 147.538 AuxInfo=1/0/N:6,7,4,5,8,9,3,10,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:23ClO1CCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s1s2s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000066039 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.538 0 1 AuxInfo=1/0/N:6,7,4,5,8,9,3,10,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:23ClO1CCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s1s2s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19221.inp" -scrdir="/scratch/" chk=000066039-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 000066039 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000606 0.000138 0.101575 0.035863 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.781664e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 582.7014949500 134 304 134 43 43 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 0 147.538 AuxInfo=1/0/N:6,7,4,5,8,9,3,10,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:23ClO1CCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s1s2s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.744492 0.000000 5.383390 4.479415 0.000000 5.760590 5.292247 1.553608 0.000000 6.780675 5.428660 1.552250 2.419541 0.000000 7.268212 6.727606 2.465426 1.557630 2.491300 0.000000 7.813791 6.796938 2.461094 2.496512 1.554751 1.569795 0.000000 4.267646 2.955293 1.542988 2.614235 2.583871 3.874851 3.860303 0.000000 2.832340 2.480874 2.562201 3.166788 3.956105 4.630592 5.005114 1.543567 0.000000 1.929098 1.222725 3.918060 4.578068 5.135823 6.067690 6.348060 2.553586 1.508667 0.000000 5.429453 4.863112 1.112160 2.179259 2.175936 2.815500 2.802386 2.174370 2.782856 4.175451 0.000000 5.791068 5.121556 2.179761 1.109158 2.801902 2.203874 3.033676 2.742065 3.338085 4.541644 3.080301 0.000000 5.307731 5.388064 2.236261 1.105404 3.412075 2.223424 3.418884 3.049449 3.048081 4.474931 2.485432 1.784714 0.000000 7.118761 5.600774 2.226206 3.410540 1.105081 3.426201 2.229418 2.983637 4.375728 5.425949 2.476637 3.863909 4.304800 0.000000 6.934872 5.290651 2.179890 2.795234 1.108667 3.010706 2.200986 2.716803 4.189022 5.180387 3.079556 2.728774 3.863577 1.783091 0.000000 7.918083 7.373681 3.377421 2.213368 3.259925 1.104362 2.232800 4.636026 5.373491 6.748644 3.875466 2.399093 2.793110 4.252021 3.483978 0.000000 7.529251 7.307523 3.024805 2.201565 3.247227 1.105362 2.212135 4.491390 5.026307 6.523020 2.977243 3.062131 2.407235 4.004501 3.967614 1.774244 0.000000 8.282103 7.381785 2.999931 3.232005 2.198618 2.211123 1.105409 4.452730 5.514465 6.887926 2.935098 3.973723 3.968356 2.422193 3.066267 2.966420 2.337661 0.000000 8.689859 7.488807 3.384310 3.282846 2.213790 2.232450 1.104344 4.633749 5.878182 7.148144 3.866550 3.535619 4.261657 2.792052 2.407431 2.398545 2.951555 1.775190 0.000000 4.605032 2.944111 2.177956 2.848856 2.824265 4.100356 4.093615 1.107735 2.179841 2.821355 3.091021 2.530665 3.424481 3.367897 2.506173 4.641860 4.909487 4.885020 4.652870 0.000000 4.566778 2.855461 2.182519 3.553422 2.810328 4.614426 4.265917 1.107036 2.176222 2.765138 2.530859 3.754620 4.038743 2.786421 2.969578 5.446595 5.192265 4.705755 5.009624 1.774318 0.000000 2.927439 3.158254 2.853129 2.868531 4.304167 4.405144 5.105376 2.206594 1.107117 2.119448 3.178814 2.905809 2.496583 4.941715 4.484284 4.996402 4.777524 5.704307 5.941302 2.541934 3.109120 0.000000 2.922897 3.163206 2.801469 3.493972 4.255514 4.805948 5.180922 2.205530 1.108250 2.120896 2.562634 3.962873 3.196750 4.537980 4.736041 5.674037 4.972400 5.482068 6.168023 3.112001 2.580532 1.758938 0.000000 C8H13ClO 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 0 147.538 AuxInfo=1/0/N:6,7,4,5,8,9,3,10,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:23ClO1CCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s1s2s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.9803572 0.3881285 0.3553534 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= 4095 NPrTT= 19949 LenC2= 3782 LenP2D= 12996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.46D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -847.056110948594 -846.806332963479 0.249777985115 -847.218523287909 -0.412190324430 -847.308540368033 -0.090017080124 -847.334975510588 -0.026435142554 -847.339011937785 -0.004036427197 -847.339298144567 -0.000286206782 -847.339308501395 -0.000010356828 -847.339310798406 -0.000002297011 -847.339279595801 0.000031202605 -847.339279408143 0.000000187658 -847.339279669195 -0.000000261052 -847.339279772747 -0.000000103551 -847.339279778768 -0.000000006021 -847.339279778892 -0.000000000124 -847.339279778918 -0.000000000026 -847.339279778928 -0.000000000010 -847.339279779 17 8.440072876722e+02 -3.159648359944e+03 8.856002975429e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147471. 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= 9045 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= 5.43D-15 1.39D-09 XBig12= 1.25D+02 3.90D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.43D-15 1.39D-09 XBig12= 7.61D+01 1.94D+00. 69 vectors produced by pass 2 Test12= 5.43D-15 1.39D-09 XBig12= 4.82D-01 9.98D-02. 69 vectors produced by pass 3 Test12= 5.43D-15 1.39D-09 XBig12= 1.91D-04 2.41D-03. 33 vectors produced by pass 4 Test12= 5.43D-15 1.39D-09 XBig12= 1.72D-08 1.25D-05. 3 vectors produced by pass 5 Test12= 5.43D-15 1.39D-09 XBig12= 8.67D-13 2.97D-07. 1 vectors produced by pass 6 Test12= 5.43D-15 1.39D-09 XBig12= 3.94D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.362 -7.990 94.803 -0.938 3.457 70.566 166.713 -23.989 185.152 -4.301 18.626 123.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT697.200S 2017-05-31T02:01:00.000+02:00 -100.69246 -18.81626 -10.05469 -9.94076 -9.91280 -9.91046 -9.89724 -9.89514 -9.89513 -9.89423 -9.17118 -6.99541 -6.98491 -6.98328 -1.02107 -0.77334 -0.75783 -0.72402 -0.65746 -0.64246 -0.58640 -0.51363 -0.50935 -0.49358 -0.44953 -0.44453 -0.43294 -0.41305 -0.40699 -0.38724 -0.37191 -0.36454 -0.35031 -0.32534 -0.30122 -0.29982 -0.29725 -0.28730 -0.28304 -0.27662 -0.27154 -0.26565 -0.25784 -0.09087 -0.03739 0.06591 0.07287 0.08812 0.09598 0.10004 0.11765 0.12438 0.13040 0.14140 0.14790 0.15005 0.15903 0.16870 0.18579 0.19676 0.20127 0.21444 0.21772 0.23867 0.24927 0.25339 0.26211 0.26381 0.27843 0.27998 0.30426 0.30656 0.31920 0.33763 0.35172 0.36085 0.36824 0.37949 0.38024 0.41033 0.43199 0.44986 0.45563 0.45790 0.46794 0.49710 0.51063 0.51959 0.56899 0.60698 0.61627 0.64281 0.66288 0.68559 0.74325 0.76561 0.76915 0.80916 0.84790 0.86711 0.92785 0.94208 0.95523 0.98303 0.99829 1.01423 1.03573 1.05663 1.06891 1.11722 1.12850 1.13924 1.15588 1.19690 1.20579 1.26079 1.33649 1.44337 1.51832 1.58133 5.88381 5.90520 5.92470 8.73745 22.37195 22.47767 22.56627 22.60615 22.61354 22.65529 22.67349 22.68706 41.46008 217.62232 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 O C C C C C C C C H H H H H H H H H H H H H -0.110602 -0.089671 0.006725 -0.487953 -0.487073 -0.430434 -0.426679 -0.435976 -0.401025 -0.047026 0.206714 0.197140 0.226853 0.227883 0.198789 0.210918 0.217411 0.219861 0.208227 0.218308 0.229276 0.281320 0.267012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O C C C C C C C C -0.110602 -0.089671 0.213439 -0.063959 -0.060401 -0.002105 0.001409 0.011608 0.147307 -0.047026 0.00000 -1.56396435e+00 -3.38900867e-01 -2.26200668e-01 1.22362337e+02 -7.99000063e+00 9.48034694e+01 -9.37641820e-01 3.45747347e+00 7.05664316e+01 -38.4032 -20.3802 -6.5682 -4.3870 0.0016 0.0020 0.0022 28.8860 51.4977 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 -38.2061 27.6902 51.4535 73.9589 106.3585 166.1374 214.5017 233.8785 382.8619 390.4253 435.5999 467.7320 539.2969 619.6596 705.0094 752.0678 764.3101 809.5856 858.9448 889.0444 923.7990 937.8805 961.9820 972.5920 1005.3653 1046.8046 1063.6272 1095.2737 1111.1344 1136.9392 1177.5285 1188.5164 1217.8915 1224.0220 1254.3909 1265.2131 1279.4632 1293.9278 1298.8244 1301.7126 1311.8884 1341.8433 1355.0622 1425.2766 1462.6761 1464.4800 1472.1642 1475.2777 1491.4197 1760.1936 2947.7533 2974.5315 2980.6266 2986.0447 2995.7802 2996.7486 3013.0545 3031.7273 3038.6933 3050.6433 3056.2555 3058.4822 3080.1190 1.5910 4.7703 3.8626 4.4435 2.1618 2.5554 4.6992 4.4195 4.4849 4.4393 2.5366 2.7364 3.1613 2.7298 3.1515 1.5575 1.2800 1.5541 3.1766 2.4680 1.7865 3.4007 1.6275 1.6470 1.5290 2.9557 2.8290 2.1188 2.6253 1.3030 1.4797 1.3587 1.3208 1.2958 1.2465 1.2005 1.2959 1.2075 1.3130 1.3206 1.3870 1.4815 1.6614 1.0759 1.0851 1.0817 1.0839 1.0830 1.1003 10.9221 1.0827 1.0621 1.0619 1.0613 1.0606 1.0615 1.0661 1.0985 1.0983 1.0990 1.1035 1.1018 1.1047 0.0014 0.0022 0.0060 0.0143 0.0144 0.0416 0.1274 0.1424 0.3873 0.3987 0.2836 0.3527 0.5417 0.6176 0.9229 0.5190 0.4406 0.6002 1.3809 1.1493 0.8983 1.7624 0.8874 0.9179 0.9106 1.9083 1.8857 1.4975 1.9097 0.9923 1.2088 1.1308 1.1543 1.1438 1.1556 1.1322 1.2499 1.1911 1.3050 1.3184 1.4065 1.5716 1.7974 1.2878 1.3677 1.3668 1.3841 1.3887 1.4420 19.9378 5.5428 5.5365 5.5583 5.5753 5.6080 5.6167 5.7027 5.9487 5.9749 6.0261 6.0729 6.0723 6.1750 0.0280 0.0801 2.9675 1.3960 2.3412 0.6264 6.0519 2.4255 18.7744 7.4253 14.6394 0.2389 22.3243 0.8331 107.7145 27.5608 9.5806 2.8709 10.3020 5.0852 4.1984 58.2927 40.3598 12.6107 1.3703 10.0146 3.4016 1.5942 4.3046 2.7296 1.3327 6.2952 5.2325 2.1898 19.9325 0.9648 6.4087 3.8910 3.1584 0.6254 3.0659 9.8468 0.3166 31.7198 2.1459 3.7216 11.2230 15.9199 2.1755 239.3877 12.5083 31.3013 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